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 3lek_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 A 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 0.000 176.131 176.094 0.062 0.000 1.182 44 V CA 0.000 62.360 62.300 0.099 0.000 1.235 44 V CB 0.000 31.904 31.823 0.134 0.000 1.184 45 E N 0.752 121.019 120.200 0.112 0.000 2.409 45 E HA 0.329 4.677 4.350 -0.002 0.000 0.257 45 E C 0.911 177.590 176.600 0.131 0.000 1.150 45 E CA 0.474 56.943 56.400 0.115 0.000 0.942 45 E CB 1.138 30.923 29.700 0.142 0.000 0.979 45 E HN 1.023 nan 8.360 nan 0.000 0.447 46 T N -1.829 112.795 114.554 0.117 0.000 3.057 46 T HA -0.016 4.332 4.350 -0.002 0.000 0.254 46 T C 0.704 175.594 174.700 0.318 0.000 1.094 46 T CA -0.126 62.040 62.100 0.110 0.000 1.088 46 T CB 0.185 69.083 68.868 0.051 0.000 0.934 46 T HN 0.372 nan 8.240 nan 0.000 0.497 47 E N 2.792 123.152 120.200 0.267 0.000 2.351 47 E HA 0.026 4.375 4.350 -0.002 0.000 0.266 47 E C -0.405 176.318 176.600 0.205 0.000 1.031 47 E CA -0.352 56.172 56.400 0.206 0.000 0.911 47 E CB 0.222 29.988 29.700 0.110 0.000 0.986 47 E HN 0.244 nan 8.360 nan 0.000 0.446 48 N N 5.254 124.002 118.700 0.080 0.000 2.421 48 N HA -0.025 4.713 4.740 -0.002 0.000 0.260 48 N C 0.790 176.190 175.510 -0.183 0.000 1.173 48 N CA -0.018 52.861 53.050 -0.286 0.000 0.960 48 N CB 0.059 38.425 38.487 -0.201 0.000 1.273 48 N HN 0.596 nan 8.380 nan 0.000 0.497 49 I N 0.588 121.041 120.570 -0.196 0.000 3.291 49 I HA 0.117 4.285 4.170 -0.002 0.000 0.279 49 I C 1.431 177.491 176.117 -0.096 0.000 1.294 49 I CA 0.464 61.703 61.300 -0.103 0.000 1.428 49 I CB -0.049 37.910 38.000 -0.069 0.000 1.070 49 I HN 0.356 nan 8.210 nan 0.000 0.478 50 A N 1.523 124.270 122.820 -0.123 0.000 2.119 50 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 50 A C 1.552 179.129 177.584 -0.012 0.000 1.152 50 A CA 0.123 52.134 52.037 -0.043 0.000 0.708 50 A CB -0.388 18.610 19.000 -0.003 0.000 0.805 50 A HN 0.485 nan 8.150 nan 0.000 0.460 51 R N 0.189 120.665 120.500 -0.039 0.000 2.458 51 R HA 0.334 4.672 4.340 -0.002 0.000 0.303 51 R C 1.133 177.430 176.300 -0.005 0.000 1.013 51 R CA 1.005 57.095 56.100 -0.018 0.000 1.026 51 R CB -0.640 29.643 30.300 -0.028 0.000 0.948 51 R HN 0.865 nan 8.270 nan 0.000 0.417 52 G N 2.749 111.556 108.800 0.012 0.000 2.168 52 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.263 52 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.263 52 G C -0.142 174.762 174.900 0.007 0.000 0.977 52 G CA 0.504 45.610 45.100 0.010 0.000 0.659 52 G HN 0.556 nan 8.290 nan 0.000 0.533 53 K N 0.331 120.735 120.400 0.007 0.000 2.180 53 K HA 0.302 4.621 4.320 -0.002 0.000 0.251 53 K C 0.788 177.386 176.600 -0.004 0.000 1.014 53 K CA -0.521 55.760 56.287 -0.010 0.000 0.913 53 K CB 0.351 32.836 32.500 -0.025 0.000 1.008 53 K HN 0.507 nan 8.250 nan 0.000 0.490 54 Q N 0.420 120.205 119.800 -0.025 0.000 2.289 54 Q HA 0.301 4.640 4.340 -0.002 0.000 0.273 54 Q C -1.066 174.901 176.000 -0.055 0.000 1.029 54 Q CA -0.147 55.643 55.803 -0.022 0.000 0.896 54 Q CB 0.611 29.339 28.738 -0.016 0.000 1.182 54 Q HN 0.577 nan 8.270 nan 0.000 0.385 55 A N 3.238 126.024 122.820 -0.056 0.000 2.384 55 A HA 0.838 5.157 4.320 -0.002 0.000 0.312 55 A C -1.064 176.421 177.584 -0.166 0.000 1.113 55 A CA -0.249 51.671 52.037 -0.194 0.000 0.779 55 A CB 1.889 20.851 19.000 -0.064 0.000 1.307 55 A HN 0.850 nan 8.150 nan 0.000 0.436 56 S N -0.121 115.397 115.700 -0.303 0.000 2.625 56 S HA 0.789 5.258 4.470 -0.002 0.000 0.271 56 S C -1.047 173.413 174.600 -0.234 0.000 1.161 56 S CA -0.523 57.597 58.200 -0.133 0.000 0.820 56 S CB 1.515 64.737 63.200 0.036 0.000 1.137 56 S HN 1.452 nan 8.310 nan 0.000 0.470 57 Q N -0.399 119.198 119.800 -0.337 0.000 2.685 57 Q HA 0.553 4.891 4.340 -0.002 0.000 0.301 57 Q C 0.271 175.558 176.000 -1.189 0.000 0.924 57 Q CA -0.538 54.834 55.803 -0.717 0.000 0.755 57 Q CB 0.802 29.445 28.738 -0.159 0.000 1.470 57 Q HN 0.731 nan 8.270 nan 0.000 0.434 58 S N 0.275 115.035 115.700 -1.568 0.000 2.368 58 S HA -0.056 4.412 4.470 -0.002 0.000 0.225 58 S C 0.839 175.150 174.600 -0.482 0.000 1.030 58 S CA 1.190 58.635 58.200 -1.257 0.000 0.999 58 S CB -0.493 62.076 63.200 -1.051 0.000 0.844 58 S HN 0.911 nan 8.310 nan 0.000 0.459 59 S N -1.325 114.177 115.700 -0.330 0.000 2.643 59 S HA 0.641 5.109 4.470 -0.002 0.000 0.270 59 S C -1.246 173.299 174.600 -0.091 0.000 1.166 59 S CA -0.943 57.163 58.200 -0.156 0.000 0.815 59 S CB 1.614 64.759 63.200 -0.092 0.000 1.139 59 S HN 0.147 nan 8.310 nan 0.000 0.472 60 T N 0.935 115.465 114.554 -0.040 0.000 2.848 60 T HA 0.866 5.215 4.350 -0.002 0.000 0.285 60 T C -0.445 174.256 174.700 0.001 0.000 0.995 60 T CA -0.339 61.768 62.100 0.011 0.000 0.970 60 T CB 1.333 70.211 68.868 0.017 0.000 0.976 60 T HN 1.208 nan 8.240 nan 0.000 0.441 61 A N 1.634 124.474 122.820 0.032 0.000 2.479 61 A HA 0.744 5.062 4.320 -0.002 0.000 0.296 61 A C -0.698 176.844 177.584 -0.068 0.000 1.121 61 A CA -0.911 51.048 52.037 -0.129 0.000 0.743 61 A CB 0.446 19.311 19.000 -0.226 0.000 1.323 61 A HN 0.942 nan 8.150 nan 0.000 0.415 62 Y N -0.309 119.942 120.300 -0.081 0.000 3.978 62 Y HA -0.262 4.289 4.550 0.002 0.000 0.219 62 Y C 1.679 177.664 175.900 0.141 0.000 1.153 62 Y CA 1.560 59.645 58.100 -0.026 0.000 1.718 62 Y CB -1.481 36.839 38.460 -0.233 0.000 1.541 62 Y HN 2.333 nan 8.280 nan 0.000 0.640 63 G N -0.899 108.002 108.800 0.169 0.000 2.166 63 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.260 63 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.260 63 G C 0.736 175.744 174.900 0.179 0.000 0.986 63 G CA 0.303 45.487 45.100 0.140 0.000 0.683 63 G HN 1.395 nan 8.290 nan 0.000 0.527 64 G N 0.403 109.379 108.800 0.294 0.000 3.316 64 G HA2 0.634 4.592 3.960 -0.002 0.000 0.255 64 G HA3 0.634 4.592 3.960 -0.002 0.000 0.255 64 G C 0.789 175.810 174.900 0.201 0.000 0.880 64 G CA 0.915 46.214 45.100 0.331 0.000 1.956 64 G HN 1.658 nan 8.290 nan 0.000 0.634 65 A N 0.760 123.656 122.820 0.127 0.000 2.587 65 A HA 0.420 4.739 4.320 -0.002 0.000 0.235 65 A C 1.907 179.581 177.584 0.149 0.000 1.044 65 A CA 0.583 52.682 52.037 0.105 0.000 0.754 65 A CB 0.348 19.387 19.000 0.066 0.000 0.968 65 A HN 1.314 nan 8.150 nan 0.000 0.509 66 A N 2.479 125.406 122.820 0.178 0.000 1.986 66 A HA -0.134 4.184 4.320 -0.002 0.000 0.220 66 A C 2.188 180.007 177.584 0.393 0.000 1.171 66 A CA 2.478 54.717 52.037 0.338 0.000 0.640 66 A CB -1.322 17.795 19.000 0.195 0.000 0.811 66 A HN 1.548 nan 8.150 nan 0.000 0.451 67 T N -2.454 112.226 114.554 0.209 0.000 3.051 67 T HA -0.095 4.254 4.350 -0.002 0.000 0.269 67 T C 1.699 176.484 174.700 0.141 0.000 1.127 67 T CA 1.135 63.337 62.100 0.171 0.000 1.107 67 T CB -0.377 68.545 68.868 0.089 0.000 0.898 67 T HN 0.556 nan 8.240 nan 0.000 0.517 68 R N 0.968 121.538 120.500 0.118 0.000 2.193 68 R HA 0.198 4.537 4.340 -0.002 0.000 0.229 68 R C 2.607 178.916 176.300 0.014 0.000 1.110 68 R CA 1.033 57.162 56.100 0.049 0.000 0.988 68 R CB -0.403 29.912 30.300 0.026 0.000 0.871 68 R HN 0.533 nan 8.270 nan 0.000 0.458 69 A N 0.484 123.328 122.820 0.041 0.000 2.208 69 A HA 0.007 4.326 4.320 -0.002 0.000 0.209 69 A C 1.417 179.003 177.584 0.004 0.000 1.161 69 A CA 0.760 52.731 52.037 -0.110 0.000 0.782 69 A CB 0.298 18.966 19.000 -0.553 0.000 0.816 69 A HN 0.198 nan 8.150 nan 0.000 0.477 70 V N -2.685 117.297 119.914 0.112 0.000 2.925 70 V HA 0.226 4.345 4.120 -0.002 0.000 0.361 70 V C 0.106 176.223 176.094 0.039 0.000 1.361 70 V CA 0.268 62.625 62.300 0.095 0.000 1.184 70 V CB 0.005 31.937 31.823 0.181 0.000 1.245 70 V HN 0.379 nan 8.190 nan 0.000 0.575 71 D N 0.568 120.973 120.400 0.009 0.000 2.340 71 D HA 0.236 4.874 4.640 -0.002 0.000 0.217 71 D C 1.563 177.847 176.300 -0.026 0.000 1.081 71 D CA 0.438 54.436 54.000 -0.003 0.000 0.842 71 D CB 0.328 41.127 40.800 -0.001 0.000 0.934 71 D HN 0.991 nan 8.370 nan 0.000 0.511 72 G N 0.685 109.458 108.800 -0.045 0.000 2.160 72 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.251 72 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.251 72 G C -0.145 174.707 174.900 -0.080 0.000 1.008 72 G CA 0.098 45.163 45.100 -0.058 0.000 0.724 72 G HN 0.611 nan 8.290 nan 0.000 0.514 73 N N -0.492 118.146 118.700 -0.104 0.000 2.549 73 N HA 0.403 5.142 4.740 -0.002 0.000 0.281 73 N C 0.936 176.342 175.510 -0.172 0.000 1.084 73 N CA 0.030 53.014 53.050 -0.110 0.000 0.862 73 N CB 1.612 40.061 38.487 -0.064 0.000 1.333 73 N HN 0.624 nan 8.380 nan 0.000 0.523 74 V N -0.326 119.437 119.914 -0.252 0.000 3.573 74 V HA 0.200 4.319 4.120 -0.002 0.000 0.270 74 V C 0.631 176.623 176.094 -0.170 0.000 1.221 74 V CA -0.096 61.981 62.300 -0.371 0.000 1.163 74 V CB -0.717 30.665 31.823 -0.735 0.000 0.847 74 V HN 0.529 nan 8.190 nan 0.000 0.468 75 D N 2.310 122.655 120.400 -0.091 0.000 2.520 75 D HA -0.043 4.596 4.640 -0.002 0.000 0.243 75 D C 1.323 177.602 176.300 -0.034 0.000 1.160 75 D CA 1.213 55.200 54.000 -0.020 0.000 0.877 75 D CB 1.391 42.215 40.800 0.040 0.000 1.150 75 D HN 0.657 nan 8.370 nan 0.000 0.494 76 S N 2.177 117.859 115.700 -0.030 0.000 2.577 76 S HA -0.020 4.448 4.470 -0.002 0.000 0.219 76 S C 0.434 174.993 174.600 -0.069 0.000 0.962 76 S CA -0.640 57.538 58.200 -0.037 0.000 0.921 76 S CB 0.316 63.510 63.200 -0.010 0.000 0.789 76 S HN 0.416 nan 8.310 nan 0.000 0.497 77 D N 1.149 121.461 120.400 -0.148 0.000 2.339 77 D HA 0.124 4.763 4.640 -0.002 0.000 0.241 77 D C 0.585 176.749 176.300 -0.227 0.000 1.183 77 D CA -0.607 53.227 54.000 -0.278 0.000 0.859 77 D CB 0.403 40.788 40.800 -0.692 0.000 1.067 77 D HN 0.270 nan 8.370 nan 0.000 0.484 78 Y N 3.274 123.461 120.300 -0.188 0.000 2.181 78 Y HA -0.214 4.332 4.550 -0.007 0.000 0.284 78 Y C 2.172 177.977 175.900 -0.159 0.000 1.179 78 Y CA 2.211 60.242 58.100 -0.115 0.000 1.179 78 Y CB 0.099 38.519 38.460 -0.066 0.000 0.973 78 Y HN 0.556 nan 8.280 nan 0.000 0.519 79 G N -2.103 106.578 108.800 -0.198 0.000 2.559 79 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 79 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 79 G C 0.921 175.568 174.900 -0.422 0.000 1.126 79 G CA 0.841 45.780 45.100 -0.268 0.000 0.778 79 G HN 0.655 nan 8.290 nan 0.000 0.543 80 H N -0.954 117.864 119.070 -0.421 0.000 2.539 80 H HA 0.115 4.670 4.556 -0.001 0.000 0.269 80 H C 0.531 175.667 175.328 -0.320 0.000 0.980 80 H CA -0.306 55.520 56.048 -0.369 0.000 1.152 80 H CB 0.341 29.999 29.762 -0.174 0.000 1.407 80 H HN 0.353 nan 8.280 nan 0.000 0.564 81 H N -0.722 118.267 119.070 -0.134 0.000 2.936 81 H HA -0.147 4.410 4.556 0.001 0.000 0.276 81 H C 0.747 175.980 175.328 -0.159 0.000 1.216 81 H CA 0.887 56.810 56.048 -0.208 0.000 1.132 81 H CB -1.837 27.860 29.762 -0.109 0.000 1.303 81 H HN 0.315 nan 8.280 nan 0.000 0.370 82 S N -0.175 115.484 115.700 -0.070 0.000 2.754 82 S HA 0.416 4.885 4.470 -0.002 0.000 0.247 82 S C 0.136 174.692 174.600 -0.073 0.000 1.031 82 S CA -0.073 58.097 58.200 -0.051 0.000 1.014 82 S CB 0.332 63.510 63.200 -0.037 0.000 0.918 82 S HN 0.178 nan 8.310 nan 0.000 0.519 83 V N 2.570 122.422 119.914 -0.103 0.000 2.540 83 V HA 0.486 4.604 4.120 -0.002 0.000 0.302 83 V C 0.592 176.738 176.094 0.086 0.000 1.035 83 V CA -0.867 61.420 62.300 -0.021 0.000 0.873 83 V CB 1.605 33.472 31.823 0.073 0.000 0.992 83 V HN 0.519 nan 8.190 nan 0.000 0.428 84 T N 0.547 115.148 114.554 0.078 0.000 2.788 84 T HA 0.470 4.819 4.350 -0.002 0.000 0.287 84 T C -0.432 174.430 174.700 0.270 0.000 1.007 84 T CA -0.251 61.938 62.100 0.148 0.000 1.005 84 T CB 1.088 69.980 68.868 0.040 0.000 1.012 84 T HN 0.774 nan 8.240 nan 0.000 0.530 85 H N 0.407 119.577 119.070 0.167 0.000 3.154 85 H HA 0.320 4.874 4.556 -0.003 0.000 0.330 85 H C -0.373 174.986 175.328 0.052 0.000 1.033 85 H CA -0.273 55.836 56.048 0.101 0.000 1.393 85 H CB 1.589 31.456 29.762 0.175 0.000 1.951 85 H HN 1.118 nan 8.280 nan 0.000 0.466 86 T N 1.652 116.293 114.554 0.145 0.000 2.884 86 T HA 0.358 4.707 4.350 -0.002 0.000 0.277 86 T C 0.587 175.385 174.700 0.164 0.000 0.976 86 T CA -0.922 61.229 62.100 0.085 0.000 0.956 86 T CB 0.946 69.778 68.868 -0.060 0.000 1.113 86 T HN 0.412 nan 8.240 nan 0.000 0.554 87 N N -0.026 118.715 118.700 0.070 0.000 2.416 87 N HA 0.154 4.893 4.740 -0.002 0.000 0.246 87 N C -0.614 174.964 175.510 0.113 0.000 1.260 87 N CA -0.276 52.843 53.050 0.115 0.000 0.897 87 N CB -0.348 38.179 38.487 0.067 0.000 1.110 87 N HN 0.568 nan 8.380 nan 0.000 0.439 88 F N 1.213 121.218 119.950 0.091 0.000 2.504 88 F HA 0.016 4.541 4.527 -0.004 0.000 0.365 88 F C 1.318 177.144 175.800 0.043 0.000 1.140 88 F CA 0.328 58.372 58.000 0.074 0.000 1.077 88 F CB -0.136 38.909 39.000 0.075 0.000 1.106 88 F HN 0.434 nan 8.300 nan 0.000 0.578 89 E N 0.981 121.260 120.200 0.131 0.000 2.460 89 E HA 0.388 4.737 4.350 -0.002 0.000 0.277 89 E C -1.761 174.889 176.600 0.084 0.000 1.010 89 E CA -1.268 55.192 56.400 0.100 0.000 0.838 89 E CB 1.167 30.904 29.700 0.061 0.000 1.448 89 E HN 0.092 nan 8.360 nan 0.000 0.462 90 D N 1.117 121.567 120.400 0.084 0.000 2.264 90 D HA 0.205 4.844 4.640 -0.002 0.000 0.250 90 D C -0.362 176.002 176.300 0.106 0.000 1.113 90 D CA 0.023 54.077 54.000 0.089 0.000 0.871 90 D CB 0.353 41.203 40.800 0.084 0.000 1.167 90 D HN 0.496 nan 8.370 nan 0.000 0.447 91 N N 0.152 118.923 118.700 0.119 0.000 2.756 91 N HA -0.169 4.570 4.740 -0.002 0.000 0.248 91 N C -0.444 175.191 175.510 0.208 0.000 1.062 91 N CA 0.709 53.858 53.050 0.165 0.000 0.696 91 N CB -1.357 37.230 38.487 0.167 0.000 0.946 91 N HN 0.576 nan 8.380 nan 0.000 0.548 92 A N 0.285 123.182 122.820 0.127 0.000 2.520 92 A HA 0.371 4.689 4.320 -0.002 0.000 0.235 92 A C 0.708 178.406 177.584 0.189 0.000 1.065 92 A CA 0.402 52.472 52.037 0.055 0.000 0.764 92 A CB 0.334 19.321 19.000 -0.023 0.000 1.002 92 A HN 0.522 nan 8.150 nan 0.000 0.502 93 W N 0.103 121.460 121.300 0.096 0.000 3.118 93 W HA 0.638 5.296 4.660 -0.003 0.000 0.328 93 W C -1.904 174.735 176.519 0.200 0.000 1.239 93 W CA -1.389 56.036 57.345 0.133 0.000 1.176 93 W CB 0.831 30.348 29.460 0.096 0.000 1.433 93 W HN 0.840 nan 8.180 nan 0.000 0.562 94 W N 3.039 124.591 121.300 0.420 0.000 3.127 94 W HA 0.536 5.198 4.660 0.004 0.000 0.330 94 W C -1.743 175.026 176.519 0.417 0.000 1.187 94 W CA -0.673 56.839 57.345 0.279 0.000 1.198 94 W CB 2.243 31.755 29.460 0.087 0.000 1.408 94 W HN 0.617 nan 8.180 nan 0.000 0.529 95 Q N 4.078 123.522 119.800 -0.594 0.000 2.379 95 Q HA 0.636 4.974 4.340 -0.002 0.000 0.278 95 Q C -2.303 173.032 176.000 -1.108 0.000 1.068 95 Q CA -0.869 54.607 55.803 -0.545 0.000 0.816 95 Q CB 2.778 31.463 28.738 -0.088 0.000 1.387 95 Q HN 0.511 nan 8.270 nan 0.000 0.413 96 V N 2.620 122.120 119.914 -0.690 0.000 2.604 96 V HA 0.419 4.537 4.120 -0.002 0.000 0.305 96 V C -1.475 174.549 176.094 -0.115 0.000 1.043 96 V CA -0.489 61.582 62.300 -0.382 0.000 0.888 96 V CB 1.933 33.678 31.823 -0.130 0.000 0.995 96 V HN 0.901 nan 8.190 nan 0.000 0.429 97 D N 4.892 125.231 120.400 -0.102 0.000 2.347 97 D HA 0.275 4.914 4.640 -0.002 0.000 0.235 97 D C 0.986 177.140 176.300 -0.243 0.000 1.149 97 D CA -0.083 53.770 54.000 -0.245 0.000 0.850 97 D CB 1.398 42.123 40.800 -0.126 0.000 1.061 97 D HN 0.542 nan 8.370 nan 0.000 0.487 98 L N 3.216 124.261 121.223 -0.297 0.000 2.456 98 L HA 0.085 4.423 4.340 -0.002 0.000 0.224 98 L C 1.985 178.747 176.870 -0.180 0.000 1.148 98 L CA 0.762 55.487 54.840 -0.192 0.000 0.825 98 L CB -0.331 41.626 42.059 -0.170 0.000 0.937 98 L HN 0.778 nan 8.230 nan 0.000 0.450 99 G N 0.428 109.082 108.800 -0.243 0.000 2.268 99 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.240 99 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.240 99 G C 0.326 175.137 174.900 -0.147 0.000 1.010 99 G CA 0.578 45.576 45.100 -0.169 0.000 0.618 99 G HN 0.496 nan 8.290 nan 0.000 0.516 100 K N -1.052 119.255 120.400 -0.154 0.000 2.533 100 K HA 0.659 4.978 4.320 -0.002 0.000 0.284 100 K C -1.071 175.453 176.600 -0.126 0.000 1.025 100 K CA -0.630 55.587 56.287 -0.117 0.000 0.900 100 K CB 0.682 33.139 32.500 -0.072 0.000 1.519 100 K HN 0.025 nan 8.250 nan 0.000 0.432 101 T N 1.885 116.388 114.554 -0.086 0.000 2.794 101 T HA 0.209 4.558 4.350 -0.002 0.000 0.296 101 T C -0.765 173.905 174.700 -0.050 0.000 0.949 101 T CA -0.324 61.734 62.100 -0.070 0.000 1.101 101 T CB 0.422 69.265 68.868 -0.042 0.000 0.905 101 T HN 0.323 nan 8.240 nan 0.000 0.516 102 E N 2.485 122.655 120.200 -0.050 0.000 2.312 102 E HA 0.228 4.576 4.350 -0.002 0.000 0.267 102 E C -0.439 176.154 176.600 -0.011 0.000 0.894 102 E CA -0.845 55.539 56.400 -0.027 0.000 0.773 102 E CB 1.713 31.393 29.700 -0.033 0.000 1.241 102 E HN 0.435 nan 8.360 nan 0.000 0.432 103 N N 1.875 120.582 118.700 0.012 0.000 2.415 103 N HA 0.112 4.850 4.740 -0.002 0.000 0.250 103 N C -1.034 174.509 175.510 0.056 0.000 1.127 103 N CA -0.005 53.065 53.050 0.032 0.000 0.945 103 N CB 0.576 39.088 38.487 0.042 0.000 1.196 103 N HN 0.108 nan 8.380 nan 0.000 0.499 104 V N 2.764 122.710 119.914 0.053 0.000 2.407 104 V HA 0.368 4.486 4.120 -0.002 0.000 0.278 104 V C 1.323 177.521 176.094 0.174 0.000 1.037 104 V CA -0.293 62.058 62.300 0.084 0.000 0.900 104 V CB 1.473 33.299 31.823 0.004 0.000 0.983 104 V HN 0.784 nan 8.190 nan 0.000 0.459 105 G N 4.099 113.031 108.800 0.220 0.000 2.781 105 G HA2 0.182 4.141 3.960 -0.002 0.000 0.208 105 G HA3 0.182 4.141 3.960 -0.002 0.000 0.208 105 G C 0.385 175.473 174.900 0.312 0.000 1.099 105 G CA 0.015 45.284 45.100 0.283 0.000 0.776 105 G HN 0.498 nan 8.290 nan 0.000 0.532 106 K N 0.486 121.044 120.400 0.263 0.000 2.535 106 K HA 0.543 4.862 4.320 -0.002 0.000 0.251 106 K C -1.959 174.768 176.600 0.213 0.000 0.942 106 K CA -0.397 55.955 56.287 0.108 0.000 0.798 106 K CB 2.916 35.409 32.500 -0.012 0.000 1.267 106 K HN -0.108 nan 8.250 nan 0.000 0.434 107 V N 3.836 123.836 119.914 0.144 0.000 2.487 107 V HA 0.410 4.529 4.120 -0.002 0.000 0.298 107 V C -0.599 175.515 176.094 0.033 0.000 1.028 107 V CA -0.828 61.561 62.300 0.149 0.000 0.860 107 V CB 1.701 33.689 31.823 0.275 0.000 0.991 107 V HN 0.664 nan 8.190 nan 0.000 0.427 108 K N 4.983 125.418 120.400 0.058 0.000 2.358 108 K HA 0.672 4.990 4.320 -0.002 0.000 0.260 108 K C -1.297 175.258 176.600 -0.076 0.000 0.956 108 K CA -0.595 55.663 56.287 -0.047 0.000 0.834 108 K CB 1.243 33.772 32.500 0.048 0.000 1.102 108 K HN 0.606 nan 8.250 nan 0.000 0.431 109 L N 4.881 125.983 121.223 -0.201 0.000 2.309 109 L HA 0.404 4.742 4.340 -0.002 0.000 0.282 109 L C -0.871 175.821 176.870 -0.296 0.000 1.036 109 L CA -0.993 53.737 54.840 -0.184 0.000 0.806 109 L CB 0.795 42.724 42.059 -0.216 0.000 1.220 109 L HN 0.605 nan 8.230 nan 0.000 0.429 110 Y N 1.539 121.744 120.300 -0.159 0.000 2.328 110 Y HA 0.274 4.819 4.550 -0.008 0.000 0.337 110 Y C 0.447 176.251 175.900 -0.161 0.000 0.966 110 Y CA -0.667 57.355 58.100 -0.130 0.000 1.136 110 Y CB 1.424 39.823 38.460 -0.101 0.000 1.170 110 Y HN 0.539 nan 8.280 nan 0.000 0.470 111 N N 2.613 121.293 118.700 -0.033 0.000 2.467 111 N HA 0.122 4.861 4.740 -0.002 0.000 0.262 111 N C -0.242 175.236 175.510 -0.053 0.000 1.234 111 N CA -0.484 52.514 53.050 -0.087 0.000 0.952 111 N CB 0.706 39.134 38.487 -0.097 0.000 1.158 111 N HN 0.683 nan 8.380 nan 0.000 0.463 112 R N 0.392 120.843 120.500 -0.080 0.000 2.623 112 R HA 0.170 4.509 4.340 -0.002 0.000 0.271 112 R C 0.767 177.039 176.300 -0.047 0.000 1.043 112 R CA 0.507 56.575 56.100 -0.053 0.000 1.083 112 R CB 0.078 30.339 30.300 -0.066 0.000 0.974 112 R HN 0.727 nan 8.270 nan 0.000 0.436 113 G N 3.171 111.949 108.800 -0.037 0.000 2.944 113 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.223 113 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.223 113 G C -0.327 174.547 174.900 -0.043 0.000 1.071 113 G CA -0.096 44.982 45.100 -0.037 0.000 0.806 113 G HN 0.809 nan 8.290 nan 0.000 0.538 114 D N -0.704 119.666 120.400 -0.049 0.000 2.326 114 D HA 0.422 5.060 4.640 -0.002 0.000 0.251 114 D C 0.992 177.264 176.300 -0.047 0.000 1.023 114 D CA -0.057 53.911 54.000 -0.053 0.000 0.966 114 D CB 1.474 42.232 40.800 -0.070 0.000 1.156 114 D HN 0.461 nan 8.370 nan 0.000 0.494 115 G N 1.088 109.862 108.800 -0.043 0.000 2.162 115 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.260 115 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.260 115 G C 0.481 175.361 174.900 -0.035 0.000 0.976 115 G CA 0.372 45.446 45.100 -0.042 0.000 0.655 115 G HN 0.866 nan 8.290 nan 0.000 0.533 116 N N -2.260 116.421 118.700 -0.031 0.000 2.727 116 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 116 N C 0.903 176.399 175.510 -0.025 0.000 1.048 116 N CA 1.646 54.682 53.050 -0.024 0.000 0.714 116 N CB -0.778 37.700 38.487 -0.015 0.000 0.959 116 N HN 1.573 nan 8.380 nan 0.000 0.544 117 V N -4.602 115.288 119.914 -0.040 0.000 3.078 117 V HA 0.641 4.760 4.120 -0.002 0.000 0.344 117 V C 1.479 177.533 176.094 -0.068 0.000 1.409 117 V CA 0.259 62.529 62.300 -0.049 0.000 1.146 117 V CB 0.511 32.295 31.823 -0.065 0.000 1.126 117 V HN 0.274 nan 8.190 nan 0.000 0.513 118 A N 2.662 125.449 122.820 -0.054 0.000 1.978 118 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 118 A C 1.969 179.522 177.584 -0.051 0.000 1.170 118 A CA 2.464 54.466 52.037 -0.058 0.000 0.636 118 A CB -0.941 18.035 19.000 -0.040 0.000 0.810 118 A HN 0.952 nan 8.150 nan 0.000 0.448 119 N N -0.663 118.020 118.700 -0.028 0.000 2.443 119 N HA -0.179 4.560 4.740 -0.002 0.000 0.184 119 N C 1.529 177.034 175.510 -0.008 0.000 1.037 119 N CA 1.216 54.264 53.050 -0.004 0.000 0.896 119 N CB -0.389 38.103 38.487 0.008 0.000 0.959 119 N HN 0.535 nan 8.380 nan 0.000 0.442 120 R N -0.641 119.829 120.500 -0.051 0.000 2.152 120 R HA -0.004 4.334 4.340 -0.002 0.000 0.232 120 R C 0.168 176.420 176.300 -0.081 0.000 1.117 120 R CA 0.498 56.551 56.100 -0.079 0.000 0.981 120 R CB -0.289 29.915 30.300 -0.161 0.000 0.870 120 R HN 0.248 nan 8.270 nan 0.000 0.451 121 L N 1.811 122.969 121.223 -0.108 0.000 2.384 121 L HA 0.104 4.443 4.340 -0.002 0.000 0.258 121 L C -0.603 176.318 176.870 0.083 0.000 1.266 121 L CA 0.233 54.971 54.840 -0.170 0.000 1.162 121 L CB -0.071 41.797 42.059 -0.318 0.000 1.375 121 L HN 0.027 nan 8.230 nan 0.000 0.420 122 S N 1.176 117.024 115.700 0.247 0.000 2.579 122 S HA 0.484 4.953 4.470 -0.002 0.000 0.272 122 S C -0.122 174.700 174.600 0.369 0.000 1.141 122 S CA -0.917 57.490 58.200 0.345 0.000 0.843 122 S CB 1.288 64.584 63.200 0.160 0.000 1.122 122 S HN 0.417 nan 8.310 nan 0.000 0.468 123 N N 0.326 119.144 118.700 0.197 0.000 2.642 123 N HA -0.169 4.570 4.740 -0.002 0.000 0.269 123 N C -0.742 174.936 175.510 0.280 0.000 1.073 123 N CA 1.180 54.340 53.050 0.184 0.000 0.748 123 N CB -1.860 36.755 38.487 0.214 0.000 0.894 123 N HN 0.873 nan 8.380 nan 0.000 0.548 124 F N -1.277 118.721 119.950 0.080 0.000 2.629 124 F HA 0.771 5.295 4.527 -0.005 0.000 0.316 124 F C -0.339 175.583 175.800 0.203 0.000 1.081 124 F CA -1.350 56.741 58.000 0.153 0.000 0.954 124 F CB 1.157 40.228 39.000 0.119 0.000 1.337 124 F HN -0.151 nan 8.300 nan 0.000 0.474 125 D N 1.077 121.728 120.400 0.419 0.000 2.198 125 D HA 0.571 5.209 4.640 -0.002 0.000 0.247 125 D C -0.966 175.639 176.300 0.508 0.000 1.010 125 D CA -0.332 53.874 54.000 0.343 0.000 0.880 125 D CB 2.593 43.553 40.800 0.267 0.000 1.209 125 D HN 0.454 nan 8.370 nan 0.000 0.451 126 V N 1.775 121.994 119.914 0.508 0.000 2.384 126 V HA 0.409 4.527 4.120 -0.002 0.000 0.287 126 V C -0.059 176.321 176.094 0.475 0.000 1.020 126 V CA -0.704 61.914 62.300 0.529 0.000 0.850 126 V CB 1.654 33.846 31.823 0.615 0.000 0.987 126 V HN 0.267 nan 8.190 nan 0.000 0.436 127 V N 5.903 126.005 119.914 0.312 0.000 2.604 127 V HA 0.544 4.662 4.120 -0.002 0.000 0.305 127 V C -0.624 175.479 176.094 0.015 0.000 1.043 127 V CA -0.770 61.629 62.300 0.165 0.000 0.888 127 V CB 1.912 33.803 31.823 0.112 0.000 0.995 127 V HN 0.519 nan 8.190 nan 0.000 0.429 128 L N 5.344 126.497 121.223 -0.117 0.000 2.307 128 L HA 0.662 5.001 4.340 -0.002 0.000 0.284 128 L C -0.341 176.488 176.870 -0.067 0.000 1.023 128 L CA -0.083 54.643 54.840 -0.190 0.000 0.810 128 L CB 1.384 43.184 42.059 -0.432 0.000 1.231 128 L HN 0.498 nan 8.230 nan 0.000 0.423 129 L N 2.841 124.063 121.223 -0.003 0.000 2.354 129 L HA 0.570 4.909 4.340 -0.002 0.000 0.269 129 L C 0.297 177.220 176.870 0.088 0.000 1.005 129 L CA -0.826 54.034 54.840 0.032 0.000 0.819 129 L CB 1.880 43.948 42.059 0.014 0.000 1.311 129 L HN 0.716 nan 8.230 nan 0.000 0.423 130 N N -0.032 118.704 118.700 0.059 0.000 2.322 130 N HA 0.015 4.754 4.740 -0.002 0.000 0.270 130 N C 0.573 176.170 175.510 0.144 0.000 1.286 130 N CA -0.631 52.457 53.050 0.063 0.000 0.948 130 N CB 1.019 39.522 38.487 0.026 0.000 1.164 130 N HN 0.802 nan 8.380 nan 0.000 0.551 131 E N -0.466 119.793 120.200 0.098 0.000 2.153 131 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 131 E C 1.567 178.256 176.600 0.148 0.000 0.988 131 E CA 1.164 57.648 56.400 0.139 0.000 0.811 131 E CB -0.270 29.459 29.700 0.049 0.000 0.746 131 E HN 0.690 nan 8.360 nan 0.000 0.466 132 A N 0.447 123.306 122.820 0.065 0.000 2.259 132 A HA 0.043 4.362 4.320 -0.002 0.000 0.208 132 A C 0.507 178.072 177.584 -0.031 0.000 1.201 132 A CA 0.587 52.634 52.037 0.016 0.000 0.824 132 A CB -0.267 18.734 19.000 0.001 0.000 0.838 132 A HN 0.305 nan 8.150 nan 0.000 0.485 133 K N -1.205 119.174 120.400 -0.034 0.000 3.281 133 K HA -0.179 4.139 4.320 -0.002 0.000 0.295 133 K C -0.507 176.026 176.600 -0.112 0.000 1.233 133 K CA 0.973 57.165 56.287 -0.159 0.000 0.866 133 K CB -1.586 30.727 32.500 -0.312 0.000 1.265 133 K HN 0.798 nan 8.250 nan 0.000 0.482 134 Q N 1.074 120.843 119.800 -0.052 0.000 2.259 134 Q HA 0.206 4.545 4.340 -0.002 0.000 0.246 134 Q C -0.012 175.969 176.000 -0.031 0.000 0.920 134 Q CA -0.485 55.293 55.803 -0.043 0.000 0.895 134 Q CB 1.332 30.056 28.738 -0.024 0.000 1.220 134 Q HN 0.140 nan 8.270 nan 0.000 0.439 135 E N 1.304 121.486 120.200 -0.030 0.000 2.415 135 E HA -0.002 4.347 4.350 -0.002 0.000 0.263 135 E C 0.279 176.878 176.600 -0.002 0.000 0.995 135 E CA -0.125 56.266 56.400 -0.015 0.000 0.915 135 E CB 0.688 30.385 29.700 -0.006 0.000 0.951 135 E HN 0.571 nan 8.360 nan 0.000 0.449 136 V N 1.225 121.137 119.914 -0.004 0.000 3.645 136 V HA 0.604 4.722 4.120 -0.002 0.000 0.275 136 V C 0.262 176.374 176.094 0.030 0.000 1.356 136 V CA 0.464 62.767 62.300 0.006 0.000 1.051 136 V CB 0.106 31.926 31.823 -0.005 0.000 0.828 136 V HN 0.592 nan 8.190 nan 0.000 0.441 137 A N 0.348 123.189 122.820 0.036 0.000 2.608 137 A HA 0.878 5.196 4.320 -0.002 0.000 0.292 137 A C -0.805 176.900 177.584 0.201 0.000 1.066 137 A CA -0.683 51.441 52.037 0.146 0.000 0.676 137 A CB 1.781 20.917 19.000 0.226 0.000 1.277 137 A HN 0.445 nan 8.150 nan 0.000 0.413 138 R N 0.918 121.593 120.500 0.291 0.000 2.563 138 R HA 0.501 4.839 4.340 -0.002 0.000 0.262 138 R C -1.862 174.567 176.300 0.215 0.000 1.128 138 R CA -0.208 56.051 56.100 0.264 0.000 0.969 138 R CB 1.518 31.903 30.300 0.143 0.000 1.251 138 R HN 0.853 nan 8.270 nan 0.000 0.442 139 Q N 2.202 122.127 119.800 0.207 0.000 2.356 139 Q HA 0.249 4.588 4.340 -0.002 0.000 0.270 139 Q C -1.462 174.416 176.000 -0.203 0.000 1.058 139 Q CA -1.026 54.739 55.803 -0.063 0.000 0.802 139 Q CB 2.622 31.274 28.738 -0.143 0.000 1.303 139 Q HN 0.559 nan 8.270 nan 0.000 0.444 140 H N 1.590 120.345 119.070 -0.525 0.000 2.467 140 H HA 0.540 5.096 4.556 -0.001 0.000 0.331 140 H C -1.611 173.099 175.328 -1.030 0.000 1.120 140 H CA -0.267 55.470 56.048 -0.517 0.000 1.270 140 H CB 0.532 30.117 29.762 -0.294 0.000 1.466 140 H HN 0.386 nan 8.280 nan 0.000 0.504 141 F N 2.852 122.035 119.950 -1.279 0.000 2.540 141 F HA 0.202 4.729 4.527 0.000 0.000 0.317 141 F C 0.799 175.943 175.800 -1.092 0.000 1.104 141 F CA -0.807 56.546 58.000 -1.079 0.000 0.913 141 F CB 1.983 40.348 39.000 -1.057 0.000 1.170 141 F HN 0.587 nan 8.300 nan 0.000 0.450 142 D N 0.311 120.483 120.400 -0.381 0.000 2.149 142 D HA -0.017 4.621 4.640 -0.002 0.000 0.201 142 D C 0.661 176.949 176.300 -0.020 0.000 0.972 142 D CA 1.206 55.130 54.000 -0.127 0.000 0.835 142 D CB 0.486 41.288 40.800 0.003 0.000 0.966 142 D HN 0.340 nan 8.370 nan 0.000 0.476 143 S N -1.606 114.107 115.700 0.022 0.000 2.595 143 S HA 0.270 4.739 4.470 -0.002 0.000 0.270 143 S C -0.638 174.028 174.600 0.109 0.000 1.145 143 S CA -0.615 57.647 58.200 0.103 0.000 0.825 143 S CB 0.537 63.776 63.200 0.065 0.000 1.107 143 S HN -0.122 nan 8.310 nan 0.000 0.461 144 L N 2.775 124.059 121.223 0.101 0.000 2.529 144 L HA 0.489 4.828 4.340 -0.002 0.000 0.223 144 L C 0.817 177.697 176.870 0.016 0.000 1.113 144 L CA 0.708 55.571 54.840 0.038 0.000 0.861 144 L CB -0.740 41.323 42.059 0.007 0.000 1.012 144 L HN 0.803 nan 8.230 nan 0.000 0.461 145 N N 0.093 118.809 118.700 0.026 0.000 2.776 145 N HA -0.220 4.518 4.740 -0.002 0.000 0.250 145 N C 1.156 176.670 175.510 0.006 0.000 1.112 145 N CA 0.977 54.037 53.050 0.017 0.000 0.733 145 N CB -1.338 37.159 38.487 0.016 0.000 1.097 145 N HN 0.500 nan 8.380 nan 0.000 0.558 146 G N -1.270 107.531 108.800 0.002 0.000 2.258 146 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.233 146 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.233 146 G C 0.056 174.948 174.900 -0.014 0.000 1.006 146 G CA 0.528 45.624 45.100 -0.005 0.000 0.620 146 G HN 0.351 nan 8.290 nan 0.000 0.511 147 K N 0.891 121.279 120.400 -0.019 0.000 2.355 147 K HA 0.525 4.843 4.320 -0.002 0.000 0.270 147 K C 1.581 178.154 176.600 -0.044 0.000 1.003 147 K CA 0.360 56.629 56.287 -0.031 0.000 0.957 147 K CB 1.012 33.488 32.500 -0.040 0.000 0.939 147 K HN 0.495 nan 8.250 nan 0.000 0.482 148 A N 2.167 124.963 122.820 -0.040 0.000 2.067 148 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 148 A C 0.676 178.209 177.584 -0.085 0.000 1.158 148 A CA 1.256 53.273 52.037 -0.033 0.000 0.661 148 A CB -0.191 18.813 19.000 0.007 0.000 0.801 148 A HN 0.814 nan 8.150 nan 0.000 0.452 149 E N -1.769 118.338 120.200 -0.154 0.000 2.433 149 E HA 0.611 4.959 4.350 -0.002 0.000 0.278 149 E C -1.805 174.647 176.600 -0.245 0.000 0.976 149 E CA -0.983 55.237 56.400 -0.299 0.000 0.793 149 E CB 1.010 30.361 29.700 -0.581 0.000 1.311 149 E HN 0.151 nan 8.360 nan 0.000 0.460 150 L N 0.397 121.445 121.223 -0.292 0.000 2.409 150 L HA 0.425 4.763 4.340 -0.002 0.000 0.272 150 L C -1.213 175.490 176.870 -0.279 0.000 0.980 150 L CA -0.240 54.446 54.840 -0.256 0.000 0.826 150 L CB 1.937 43.826 42.059 -0.284 0.000 1.268 150 L HN 0.590 nan 8.230 nan 0.000 0.407 151 E N 4.210 124.276 120.200 -0.224 0.000 2.146 151 E HA 0.466 4.815 4.350 -0.002 0.000 0.282 151 E C -1.173 175.255 176.600 -0.287 0.000 0.989 151 E CA -0.644 55.588 56.400 -0.280 0.000 0.799 151 E CB 1.977 31.544 29.700 -0.222 0.000 1.088 151 E HN 0.417 nan 8.360 nan 0.000 0.397 152 V N 4.763 124.470 119.914 -0.345 0.000 2.370 152 V HA 0.331 4.450 4.120 -0.002 0.000 0.283 152 V C -0.618 175.260 176.094 -0.360 0.000 1.023 152 V CA -0.660 61.502 62.300 -0.231 0.000 0.857 152 V CB 0.353 32.109 31.823 -0.111 0.000 0.985 152 V HN 0.526 nan 8.190 nan 0.000 0.443 153 F N 4.517 124.380 119.950 -0.144 0.000 2.436 153 F HA 0.677 5.202 4.527 -0.004 0.000 0.340 153 F C -0.203 175.473 175.800 -0.206 0.000 1.113 153 F CA -0.431 57.526 58.000 -0.072 0.000 1.022 153 F CB 1.404 40.391 39.000 -0.022 0.000 1.128 153 F HN 0.293 nan 8.300 nan 0.000 0.466 154 F N 0.475 120.570 119.950 0.242 0.000 2.492 154 F HA 0.400 4.926 4.527 -0.002 0.000 0.327 154 F C 0.424 176.317 175.800 0.154 0.000 1.079 154 F CA -0.922 57.180 58.000 0.170 0.000 0.967 154 F CB 2.009 41.087 39.000 0.130 0.000 1.169 154 F HN 0.204 nan 8.300 nan 0.000 0.472 155 T N 2.960 117.698 114.554 0.307 0.000 3.364 155 T HA 0.440 4.789 4.350 -0.002 0.000 0.323 155 T C 0.319 175.122 174.700 0.172 0.000 1.323 155 T CA 0.052 62.268 62.100 0.192 0.000 1.073 155 T CB -0.224 68.722 68.868 0.130 0.000 1.150 155 T HN 0.903 nan 8.240 nan 0.000 0.727 156 A N 2.758 125.679 122.820 0.169 0.000 2.466 156 A HA -0.161 4.157 4.320 -0.002 0.000 0.295 156 A C 0.444 178.087 177.584 0.098 0.000 1.465 156 A CA 0.477 52.587 52.037 0.121 0.000 0.744 156 A CB -1.163 17.891 19.000 0.090 0.000 1.098 156 A HN 0.504 nan 8.150 nan 0.000 0.402 157 K N 1.457 121.919 120.400 0.103 0.000 2.227 157 K HA 0.300 4.618 4.320 -0.002 0.000 0.280 157 K C -0.503 176.104 176.600 0.010 0.000 1.041 157 K CA -0.465 55.852 56.287 0.050 0.000 0.905 157 K CB 0.847 33.358 32.500 0.020 0.000 1.068 157 K HN 0.481 nan 8.250 nan 0.000 0.470 158 D N 2.186 122.590 120.400 0.007 0.000 2.336 158 D HA 0.305 4.944 4.640 -0.002 0.000 0.249 158 D C -0.362 175.923 176.300 -0.025 0.000 1.213 158 D CA 0.138 54.134 54.000 -0.006 0.000 0.870 158 D CB 1.094 41.896 40.800 0.003 0.000 1.076 158 D HN 0.469 nan 8.370 nan 0.000 0.483 159 A N 2.700 125.493 122.820 -0.045 0.000 2.549 159 A HA 0.460 4.778 4.320 -0.002 0.000 0.297 159 A C 0.574 178.108 177.584 -0.083 0.000 1.061 159 A CA -0.762 51.240 52.037 -0.057 0.000 0.690 159 A CB 2.056 20.996 19.000 -0.100 0.000 1.287 159 A HN 0.479 nan 8.150 nan 0.000 0.402 160 R N -0.229 120.213 120.500 -0.097 0.000 2.250 160 R HA 0.280 4.619 4.340 -0.002 0.000 0.194 160 R C -0.959 175.064 176.300 -0.462 0.000 0.927 160 R CA 0.633 56.562 56.100 -0.284 0.000 1.052 160 R CB 0.221 30.311 30.300 -0.350 0.000 1.055 160 R HN 0.684 nan 8.270 nan 0.000 0.537 161 Y N -0.220 120.030 120.300 -0.084 0.000 2.446 161 Y HA 0.478 5.026 4.550 -0.003 0.000 0.345 161 Y C -0.670 175.178 175.900 -0.087 0.000 0.984 161 Y CA -1.092 56.952 58.100 -0.093 0.000 1.058 161 Y CB 2.356 40.750 38.460 -0.110 0.000 1.220 161 Y HN -0.337 nan 8.280 nan 0.000 0.455 162 V N 3.432 123.398 119.914 0.086 0.000 2.448 162 V HA 0.479 4.597 4.120 -0.002 0.000 0.295 162 V C -0.545 175.646 176.094 0.161 0.000 1.025 162 V CA -1.132 61.226 62.300 0.097 0.000 0.859 162 V CB 1.584 33.483 31.823 0.127 0.000 0.988 162 V HN 0.674 nan 8.190 nan 0.000 0.431 163 K N 3.248 123.760 120.400 0.186 0.000 2.371 163 K HA 0.799 5.118 4.320 -0.002 0.000 0.251 163 K C -1.640 175.172 176.600 0.353 0.000 0.934 163 K CA -0.552 55.880 56.287 0.243 0.000 0.798 163 K CB 2.364 34.917 32.500 0.089 0.000 1.204 163 K HN 0.456 nan 8.250 nan 0.000 0.427 164 V N 3.360 123.552 119.914 0.463 0.000 2.459 164 V HA 0.369 4.487 4.120 -0.002 0.000 0.295 164 V C -0.886 175.439 176.094 0.385 0.000 1.029 164 V CA -0.610 61.924 62.300 0.390 0.000 0.874 164 V CB 1.592 33.568 31.823 0.255 0.000 0.985 164 V HN 0.810 nan 8.190 nan 0.000 0.438 165 E N 4.753 125.175 120.200 0.370 0.000 2.244 165 E HA 0.467 4.815 4.350 -0.002 0.000 0.260 165 E C -1.184 175.617 176.600 0.336 0.000 0.884 165 E CA -0.589 56.017 56.400 0.344 0.000 0.777 165 E CB 2.263 32.127 29.700 0.273 0.000 1.197 165 E HN 0.527 nan 8.360 nan 0.000 0.416 166 L N 2.756 124.142 121.223 0.272 0.000 2.439 166 L HA 0.220 4.559 4.340 -0.002 0.000 0.269 166 L C 0.984 177.986 176.870 0.220 0.000 1.179 166 L CA 0.187 55.174 54.840 0.244 0.000 0.828 166 L CB 0.486 42.631 42.059 0.143 0.000 1.106 166 L HN 0.464 nan 8.230 nan 0.000 0.467 167 K N 0.517 121.046 120.400 0.214 0.000 2.455 167 K HA 0.181 4.500 4.320 -0.002 0.000 0.206 167 K C -0.079 176.600 176.600 0.132 0.000 1.027 167 K CA -0.067 56.320 56.287 0.167 0.000 1.113 167 K CB 0.878 33.481 32.500 0.171 0.000 0.850 167 K HN 0.498 nan 8.250 nan 0.000 0.503 168 T N 0.852 115.484 114.554 0.129 0.000 2.888 168 T HA 0.276 4.625 4.350 -0.002 0.000 0.284 168 T C -0.639 174.116 174.700 0.091 0.000 1.017 168 T CA -0.621 61.542 62.100 0.105 0.000 1.022 168 T CB 1.097 70.029 68.868 0.108 0.000 1.013 168 T HN -0.040 nan 8.240 nan 0.000 0.465 169 K N 2.828 123.278 120.400 0.084 0.000 2.218 169 K HA 0.162 4.481 4.320 -0.002 0.000 0.276 169 K C 0.715 177.373 176.600 0.097 0.000 1.022 169 K CA -0.221 56.116 56.287 0.084 0.000 0.946 169 K CB 0.321 32.865 32.500 0.074 0.000 1.000 169 K HN 0.836 nan 8.250 nan 0.000 0.468 170 N N 1.462 120.228 118.700 0.111 0.000 2.727 170 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 170 N C -1.457 174.175 175.510 0.204 0.000 1.048 170 N CA 0.414 53.565 53.050 0.168 0.000 0.714 170 N CB -0.380 38.204 38.487 0.161 0.000 0.959 170 N HN 0.488 nan 8.380 nan 0.000 0.544 171 T N 1.236 115.835 114.554 0.076 0.000 2.881 171 T HA 0.458 4.807 4.350 -0.002 0.000 0.290 171 T C -2.651 171.924 174.700 -0.207 0.000 1.000 171 T CA -0.883 61.181 62.100 -0.060 0.000 0.978 171 T CB 2.495 71.354 68.868 -0.015 0.000 0.997 171 T HN 0.067 nan 8.240 nan 0.000 0.443 172 P HA 0.418 nan 4.420 nan 0.000 0.282 172 P C -0.995 176.089 177.300 -0.361 0.000 1.249 172 P CA -0.839 61.990 63.100 -0.451 0.000 0.806 172 P CB 0.825 32.100 31.700 -0.708 0.000 0.984 173 L N 2.234 123.301 121.223 -0.260 0.000 2.264 173 L HA 0.481 4.820 4.340 -0.002 0.000 0.289 173 L C -0.505 176.201 176.870 -0.274 0.000 1.044 173 L CA 0.300 55.008 54.840 -0.222 0.000 0.807 173 L CB 0.738 42.738 42.059 -0.099 0.000 1.192 173 L HN 0.241 nan 8.230 nan 0.000 0.425 174 S N 6.046 121.559 115.700 -0.312 0.000 2.647 174 S HA 0.734 5.202 4.470 -0.002 0.000 0.300 174 S C -0.894 173.563 174.600 -0.238 0.000 1.129 174 S CA -0.454 57.584 58.200 -0.271 0.000 1.029 174 S CB 1.084 64.076 63.200 -0.347 0.000 1.007 174 S HN 0.530 nan 8.310 nan 0.000 0.484 175 L N 2.286 123.364 121.223 -0.242 0.000 2.381 175 L HA 0.590 4.928 4.340 -0.002 0.000 0.274 175 L C 1.050 177.798 176.870 -0.203 0.000 0.988 175 L CA -0.691 53.977 54.840 -0.288 0.000 0.824 175 L CB 1.712 43.462 42.059 -0.515 0.000 1.263 175 L HN 0.767 nan 8.230 nan 0.000 0.410 176 A N 2.291 125.035 122.820 -0.127 0.000 1.968 176 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 176 A C 0.579 178.078 177.584 -0.141 0.000 1.169 176 A CA 1.332 53.312 52.037 -0.094 0.000 0.638 176 A CB 0.018 18.992 19.000 -0.043 0.000 0.812 176 A HN 0.745 nan 8.150 nan 0.000 0.446 177 E N -2.593 117.524 120.200 -0.138 0.000 2.431 177 E HA 0.478 4.827 4.350 -0.002 0.000 0.287 177 E C -1.986 174.566 176.600 -0.081 0.000 1.032 177 E CA -0.333 55.971 56.400 -0.160 0.000 0.839 177 E CB 1.711 31.225 29.700 -0.309 0.000 1.218 177 E HN 0.004 nan 8.360 nan 0.000 0.424 178 V N 3.424 123.243 119.914 -0.158 0.000 2.407 178 V HA 0.500 4.618 4.120 -0.002 0.000 0.291 178 V C -0.565 175.534 176.094 0.008 0.000 1.018 178 V CA -0.659 61.587 62.300 -0.090 0.000 0.842 178 V CB 1.590 33.248 31.823 -0.275 0.000 0.996 178 V HN 0.611 nan 8.190 nan 0.000 0.426 179 E N 3.195 123.418 120.200 0.038 0.000 2.195 179 E HA 0.771 5.120 4.350 -0.002 0.000 0.271 179 E C -1.421 174.997 176.600 -0.303 0.000 0.923 179 E CA -0.745 55.566 56.400 -0.148 0.000 0.790 179 E CB 2.895 32.575 29.700 -0.034 0.000 1.155 179 E HN 0.423 nan 8.360 nan 0.000 0.402 180 V N 3.086 122.649 119.914 -0.585 0.000 2.638 180 V HA 0.462 4.580 4.120 -0.002 0.000 0.306 180 V C -1.258 174.426 176.094 -0.682 0.000 1.052 180 V CA -0.818 61.242 62.300 -0.400 0.000 0.885 180 V CB 1.007 32.745 31.823 -0.140 0.000 0.999 180 V HN 0.526 nan 8.190 nan 0.000 0.424 181 F N 2.340 122.318 119.950 0.047 0.000 2.529 181 F HA 0.625 5.149 4.527 -0.004 0.000 0.320 181 F C 0.626 176.459 175.800 0.054 0.000 1.118 181 F CA -0.863 57.164 58.000 0.045 0.000 0.915 181 F CB 1.689 40.714 39.000 0.042 0.000 1.161 181 F HN 0.285 nan 8.300 nan 0.000 0.445 182 R N 0.951 121.575 120.500 0.207 0.000 2.679 182 R HA 0.267 4.605 4.340 -0.002 0.000 0.268 182 R C 0.050 176.447 176.300 0.162 0.000 1.044 182 R CA -0.292 55.895 56.100 0.145 0.000 1.105 182 R CB 0.451 30.809 30.300 0.098 0.000 0.989 182 R HN 0.614 nan 8.270 nan 0.000 0.447 183 S N 1.476 117.257 115.700 0.135 0.000 2.558 183 S HA 0.061 4.530 4.470 -0.002 0.000 0.288 183 S C 0.632 175.292 174.600 0.100 0.000 1.318 183 S CA -0.264 58.012 58.200 0.127 0.000 1.056 183 S CB 0.882 64.147 63.200 0.108 0.000 0.853 183 S HN 0.677 nan 8.310 nan 0.000 0.505 184 A N 0.000 122.875 122.820 0.092 0.000 2.254 184 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 184 A CA 0.000 52.078 52.037 0.068 0.000 0.836 184 A CB 0.000 19.034 19.000 0.056 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486