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 2fzk_1_D DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVCPN SNCISHAEPV SSSFAVRKRA NDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 2 T CB 0.000 68.814 68.868 -0.091 0.000 0.612 3 H N 1.700 120.744 119.070 -0.043 0.000 2.690 3 H HA 0.614 5.170 4.556 -0.000 0.000 0.314 3 H C -1.014 174.301 175.328 -0.021 0.000 1.069 3 H CA -0.636 55.406 56.048 -0.010 0.000 1.436 3 H CB 0.227 30.001 29.762 0.019 0.000 1.462 3 H HN 0.667 nan 8.280 nan 0.000 0.511 4 D N 2.255 122.720 120.400 0.108 0.000 9.639 4 D HA -0.117 4.523 4.640 -0.000 0.000 0.269 4 D C -1.207 175.106 176.300 0.022 0.000 2.691 4 D CA -0.086 53.938 54.000 0.040 0.000 2.599 4 D CB -0.567 40.239 40.800 0.011 0.000 0.991 4 D HN 0.964 nan 8.370 nan 0.000 0.701 5 N N 1.151 119.858 118.700 0.011 0.000 2.599 5 N HA 0.404 5.144 4.740 -0.000 0.000 0.283 5 N C -0.268 175.241 175.510 -0.002 0.000 1.160 5 N CA -0.747 52.304 53.050 0.001 0.000 0.869 5 N CB 2.610 41.096 38.487 -0.002 0.000 1.448 5 N HN 0.521 nan 8.380 nan 0.000 0.535 6 K N 1.792 122.189 120.400 -0.005 0.000 2.971 6 K HA 0.334 4.654 4.320 -0.000 0.000 0.223 6 K C -0.198 176.398 176.600 -0.007 0.000 1.864 6 K CA -0.054 56.230 56.287 -0.005 0.000 1.245 6 K CB 0.221 32.719 32.500 -0.004 0.000 2.182 6 K HN 0.237 nan 8.250 nan 0.000 0.504 7 L N 3.432 124.650 121.223 -0.008 0.000 3.017 7 L HA 0.267 4.607 4.340 -0.000 0.000 0.255 7 L C 0.047 176.910 176.870 -0.012 0.000 1.247 7 L CA -0.503 54.331 54.840 -0.009 0.000 1.038 7 L CB 0.946 43.000 42.059 -0.008 0.000 1.380 7 L HN 0.303 nan 8.230 nan 0.000 0.548 8 Q N -0.235 119.556 119.800 -0.014 0.000 2.177 8 Q HA 0.407 4.747 4.340 -0.000 0.000 0.183 8 Q C 0.349 176.335 176.000 -0.023 0.000 1.040 8 Q CA -0.468 55.324 55.803 -0.018 0.000 1.089 8 Q CB 0.375 29.102 28.738 -0.018 0.000 1.130 8 Q HN -0.043 nan 8.270 nan 0.000 0.575 9 V N 0.677 120.574 119.914 -0.029 0.000 3.546 9 V HA 0.080 4.200 4.120 -0.000 0.000 0.296 9 V C 1.412 177.476 176.094 -0.049 0.000 1.082 9 V CA -0.331 61.947 62.300 -0.036 0.000 1.086 9 V CB 0.221 32.021 31.823 -0.038 0.000 1.174 9 V HN 0.776 nan 8.190 nan 0.000 0.464 10 E N -0.068 120.094 120.200 -0.064 0.000 3.277 10 E HA 0.675 5.025 4.350 -0.000 0.000 0.426 10 E C 0.009 176.525 176.600 -0.141 0.000 0.326 10 E CA 0.585 56.928 56.400 -0.095 0.000 2.454 10 E CB 0.592 30.233 29.700 -0.099 0.000 2.219 10 E HN 0.846 nan 8.360 nan 0.000 0.459 11 A N -0.613 122.079 122.820 -0.212 0.000 2.564 11 A HA 0.576 4.896 4.320 -0.000 0.000 0.291 11 A C -1.207 176.186 177.584 -0.317 0.000 1.102 11 A CA -0.426 51.441 52.037 -0.284 0.000 0.660 11 A CB 0.405 19.154 19.000 -0.418 0.000 1.283 11 A HN 0.271 nan 8.150 nan 0.000 0.430 12 I N -3.258 117.151 120.570 -0.268 0.000 3.595 12 I HA 0.832 5.002 4.170 -0.000 0.000 0.289 12 I C 0.414 176.568 176.117 0.061 0.000 1.145 12 I CA -0.684 60.547 61.300 -0.114 0.000 1.071 12 I CB 1.118 39.098 38.000 -0.033 0.000 1.364 12 I HN 0.649 nan 8.210 nan 0.000 0.486 13 K N -0.722 119.792 120.400 0.191 0.000 2.485 13 K HA 0.407 4.727 4.320 -0.000 0.000 0.200 13 K C 1.022 177.738 176.600 0.194 0.000 1.352 13 K CA 0.261 56.715 56.287 0.279 0.000 0.953 13 K CB 0.602 33.266 32.500 0.274 0.000 1.387 13 K HN 0.521 nan 8.250 nan 0.000 0.512 14 R N 0.260 120.865 120.500 0.176 0.000 2.734 14 R HA 0.349 4.689 4.340 -0.000 0.000 0.395 14 R C -1.008 175.467 176.300 0.291 0.000 1.096 14 R CA -0.173 56.082 56.100 0.257 0.000 1.071 14 R CB 1.327 31.747 30.300 0.200 0.000 1.348 14 R HN 0.223 nan 8.270 nan 0.000 0.600 15 G N -0.625 108.229 108.800 0.089 0.000 2.680 15 G HA2 0.349 4.309 3.960 -0.000 0.000 0.290 15 G HA3 0.349 4.309 3.960 -0.000 0.000 0.290 15 G C -0.660 174.074 174.900 -0.277 0.000 1.355 15 G CA -0.241 44.813 45.100 -0.076 0.000 0.903 15 G HN -0.004 nan 8.290 nan 0.000 0.474 16 T N -0.478 113.869 114.554 -0.346 0.000 2.874 16 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 16 T C -0.431 174.161 174.700 -0.180 0.000 0.994 16 T CA -0.118 61.788 62.100 -0.324 0.000 1.015 16 T CB 1.566 70.237 68.868 -0.328 0.000 1.028 16 T HN 0.354 nan 8.240 nan 0.000 0.523 17 V N 3.602 123.426 119.914 -0.150 0.000 2.501 17 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 17 V C -0.578 175.463 176.094 -0.088 0.000 1.004 17 V CA -0.855 61.382 62.300 -0.105 0.000 0.862 17 V CB 1.257 33.026 31.823 -0.090 0.000 1.035 17 V HN 0.706 nan 8.190 nan 0.000 0.448 18 I N 3.178 123.698 120.570 -0.084 0.000 2.471 18 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 18 I C 0.278 176.365 176.117 -0.051 0.000 1.123 18 I CA 0.493 61.752 61.300 -0.068 0.000 1.336 18 I CB -0.150 37.803 38.000 -0.078 0.000 1.430 18 I HN 0.552 nan 8.210 nan 0.000 0.533 19 D N 5.258 125.639 120.400 -0.031 0.000 2.326 19 D HA 0.328 4.968 4.640 -0.000 0.000 0.248 19 D C 0.441 176.755 176.300 0.022 0.000 1.001 19 D CA -0.044 53.922 54.000 -0.056 0.000 0.961 19 D CB 0.805 41.568 40.800 -0.062 0.000 1.183 19 D HN 0.462 nan 8.370 nan 0.000 0.502 20 H N 0.299 119.356 119.070 -0.022 0.000 2.839 20 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 20 H C -0.393 174.940 175.328 0.008 0.000 1.224 20 H CA 0.615 56.662 56.048 -0.002 0.000 1.144 20 H CB -1.576 28.174 29.762 -0.021 0.000 1.372 20 H HN 0.271 nan 8.280 nan 0.000 0.408 21 I N -0.982 119.621 120.570 0.055 0.000 2.396 21 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 21 I C -2.047 174.105 176.117 0.058 0.000 0.999 21 I CA -2.387 58.946 61.300 0.055 0.000 1.310 21 I CB 0.410 38.428 38.000 0.031 0.000 1.404 21 I HN -0.249 nan 8.210 nan 0.000 0.496 22 P HA 0.028 nan 4.420 nan 0.000 0.271 22 P C -0.320 177.017 177.300 0.061 0.000 1.233 22 P CA 0.068 63.208 63.100 0.067 0.000 0.795 22 P CB 0.496 32.240 31.700 0.074 0.000 0.936 23 A N 1.555 124.408 122.820 0.055 0.000 2.401 23 A HA 0.232 4.552 4.320 -0.000 0.000 0.259 23 A C 0.835 178.456 177.584 0.062 0.000 1.103 23 A CA 0.162 52.228 52.037 0.049 0.000 0.789 23 A CB -0.122 18.900 19.000 0.036 0.000 1.035 23 A HN 0.591 nan 8.150 nan 0.000 0.491 24 Q N -0.331 119.510 119.800 0.068 0.000 2.963 24 Q HA -0.257 4.083 4.340 -0.000 0.000 0.171 24 Q C 1.039 177.116 176.000 0.129 0.000 1.703 24 Q CA 2.093 57.950 55.803 0.090 0.000 1.023 24 Q CB -1.588 27.195 28.738 0.074 0.000 0.933 24 Q HN 0.929 nan 8.270 nan 0.000 0.964 25 I N 0.903 121.541 120.570 0.113 0.000 2.916 25 I HA -0.063 4.107 4.170 -0.000 0.000 0.267 25 I C 1.941 178.115 176.117 0.095 0.000 1.263 25 I CA 1.819 63.192 61.300 0.122 0.000 1.471 25 I CB -0.319 37.760 38.000 0.133 0.000 1.089 25 I HN 0.378 nan 8.210 nan 0.000 0.468 26 G N 0.186 109.046 108.800 0.099 0.000 2.575 26 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.215 26 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.215 26 G C 1.656 176.611 174.900 0.091 0.000 1.262 26 G CA 0.927 46.075 45.100 0.081 0.000 0.807 26 G HN 0.457 nan 8.290 nan 0.000 0.567 27 F N 1.757 121.708 119.950 0.001 0.000 2.063 27 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 27 F C 2.676 178.472 175.800 -0.006 0.000 1.105 27 F CA 2.689 60.688 58.000 -0.003 0.000 1.215 27 F CB -0.124 38.875 39.000 -0.002 0.000 0.972 27 F HN 0.184 nan 8.300 nan 0.000 0.483 28 K N 0.502 120.835 120.400 -0.112 0.000 2.089 28 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 28 K C 2.077 178.521 176.600 -0.260 0.000 1.048 28 K CA 1.998 58.151 56.287 -0.224 0.000 0.926 28 K CB -0.414 32.069 32.500 -0.029 0.000 0.714 28 K HN 0.474 nan 8.250 nan 0.000 0.448 29 L N 0.702 121.835 121.223 -0.149 0.000 2.201 29 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 29 L C 2.096 178.947 176.870 -0.031 0.000 1.105 29 L CA 0.672 55.477 54.840 -0.059 0.000 0.775 29 L CB -0.160 41.862 42.059 -0.062 0.000 0.913 29 L HN 0.277 nan 8.230 nan 0.000 0.440 30 L N -1.777 119.347 121.223 -0.165 0.000 2.341 30 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 30 L C 2.603 179.337 176.870 -0.226 0.000 1.115 30 L CA 0.478 55.222 54.840 -0.159 0.000 0.820 30 L CB -0.189 41.766 42.059 -0.174 0.000 0.944 30 L HN 0.194 nan 8.230 nan 0.000 0.452 31 S N 0.410 115.875 115.700 -0.392 0.000 2.315 31 S HA -0.038 4.432 4.470 -0.000 0.000 0.211 31 S C 1.950 176.395 174.600 -0.258 0.000 1.029 31 S CA 0.510 58.483 58.200 -0.379 0.000 0.956 31 S CB -0.247 62.637 63.200 -0.528 0.000 0.918 31 S HN 0.252 nan 8.310 nan 0.000 0.470 32 L N -0.056 120.984 121.223 -0.305 0.000 2.197 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 32 L C 1.329 177.833 176.870 -0.609 0.000 1.095 32 L CA 1.458 56.025 54.840 -0.455 0.000 0.764 32 L CB -0.425 41.257 42.059 -0.628 0.000 0.897 32 L HN 0.390 nan 8.230 nan 0.000 0.436 33 F N -1.788 118.055 119.950 -0.178 0.000 2.661 33 F HA 0.195 4.722 4.527 -0.000 0.000 0.306 33 F C 0.683 176.429 175.800 -0.091 0.000 1.094 33 F CA -0.665 57.266 58.000 -0.115 0.000 1.254 33 F CB 0.332 39.265 39.000 -0.111 0.000 1.040 33 F HN -0.251 nan 8.300 nan 0.000 0.562 34 K N 1.816 122.219 120.400 0.005 0.000 4.040 34 K HA -0.192 4.128 4.320 -0.000 0.000 0.279 34 K C 0.580 177.192 176.600 0.020 0.000 0.890 34 K CA 0.299 56.580 56.287 -0.010 0.000 0.782 34 K CB -1.546 30.944 32.500 -0.017 0.000 1.613 34 K HN 0.449 nan 8.250 nan 0.000 0.440 35 L N -0.622 120.610 121.223 0.015 0.000 2.202 35 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 35 L C 2.398 179.271 176.870 0.004 0.000 1.083 35 L CA 1.262 56.109 54.840 0.013 0.000 0.790 35 L CB -0.494 41.564 42.059 -0.002 0.000 0.942 35 L HN 0.443 nan 8.230 nan 0.000 0.452 36 T N -2.729 111.824 114.554 -0.003 0.000 2.977 36 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 36 T C 1.051 175.756 174.700 0.009 0.000 1.105 36 T CA 0.583 62.687 62.100 0.006 0.000 1.116 36 T CB -0.472 68.402 68.868 0.010 0.000 0.878 36 T HN 0.246 nan 8.240 nan 0.000 0.509 37 E N 1.681 121.885 120.200 0.007 0.000 2.323 37 E HA 0.243 4.593 4.350 -0.000 0.000 0.313 37 E C 0.191 176.800 176.600 0.015 0.000 1.236 37 E CA -0.192 56.214 56.400 0.010 0.000 1.333 37 E CB -0.402 29.303 29.700 0.008 0.000 1.138 37 E HN 0.522 nan 8.360 nan 0.000 0.492 38 T N -0.027 114.536 114.554 0.015 0.000 2.663 38 T HA 0.136 4.486 4.350 -0.000 0.000 0.297 38 T C -0.986 173.724 174.700 0.017 0.000 1.505 38 T CA -0.459 61.652 62.100 0.018 0.000 1.024 38 T CB 0.459 69.340 68.868 0.021 0.000 1.865 38 T HN 0.136 nan 8.240 nan 0.000 0.453 39 D N 0.046 120.458 120.400 0.019 0.000 2.525 39 D HA 0.253 4.893 4.640 -0.000 0.000 0.231 39 D C -0.308 176.004 176.300 0.021 0.000 1.216 39 D CA -0.279 53.732 54.000 0.019 0.000 0.813 39 D CB 0.557 41.368 40.800 0.018 0.000 1.108 39 D HN 0.145 nan 8.370 nan 0.000 0.524 40 Q N 1.046 120.860 119.800 0.023 0.000 2.288 40 Q HA 0.218 4.558 4.340 -0.000 0.000 0.254 40 Q C 0.210 176.221 176.000 0.018 0.000 0.932 40 Q CA -0.208 55.610 55.803 0.025 0.000 0.902 40 Q CB 1.235 29.992 28.738 0.031 0.000 1.203 40 Q HN 0.142 nan 8.270 nan 0.000 0.415 41 R N 3.021 123.531 120.500 0.018 0.000 2.498 41 R HA 0.091 4.431 4.340 -0.000 0.000 0.334 41 R C -0.368 175.934 176.300 0.004 0.000 1.106 41 R CA 0.200 56.307 56.100 0.011 0.000 0.995 41 R CB -0.633 29.675 30.300 0.013 0.000 0.989 41 R HN 0.453 nan 8.270 nan 0.000 0.455 42 I N 3.177 123.748 120.570 0.002 0.000 2.428 42 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 42 I C 0.242 176.357 176.117 -0.005 0.000 0.985 42 I CA -0.717 60.581 61.300 -0.004 0.000 1.260 42 I CB 1.984 39.984 38.000 -0.001 0.000 1.389 42 I HN 0.539 nan 8.210 nan 0.000 0.484 43 T N 3.783 118.329 114.554 -0.012 0.000 2.916 43 T HA 0.711 5.061 4.350 -0.000 0.000 0.298 43 T C -0.691 174.002 174.700 -0.011 0.000 1.031 43 T CA -0.761 61.332 62.100 -0.011 0.000 0.993 43 T CB 1.679 70.535 68.868 -0.020 0.000 1.045 43 T HN 0.296 nan 8.240 nan 0.000 0.454 44 I N 0.998 121.568 120.570 -0.001 0.000 2.693 44 I HA 0.765 4.935 4.170 -0.000 0.000 0.303 44 I C 0.535 176.652 176.117 0.000 0.000 1.025 44 I CA -1.204 60.099 61.300 0.005 0.000 1.086 44 I CB 1.580 39.599 38.000 0.031 0.000 1.268 44 I HN 1.057 nan 8.210 nan 0.000 0.440 45 G N 5.270 114.069 108.800 -0.002 0.000 4.040 45 G HA2 0.570 4.530 3.960 -0.000 0.000 0.328 45 G HA3 0.570 4.530 3.960 -0.000 0.000 0.328 45 G C -0.655 174.246 174.900 0.001 0.000 1.503 45 G CA -0.332 44.764 45.100 -0.007 0.000 0.909 45 G HN 0.411 nan 8.290 nan 0.000 0.495 46 L N 0.803 122.033 121.223 0.011 0.000 2.319 46 L HA 0.354 4.694 4.340 -0.000 0.000 0.280 46 L C 0.440 177.313 176.870 0.005 0.000 1.099 46 L CA -0.579 54.272 54.840 0.018 0.000 0.828 46 L CB 0.343 42.417 42.059 0.025 0.000 1.150 46 L HN 0.611 nan 8.230 nan 0.000 0.442 47 N N 2.595 121.299 118.700 0.007 0.000 2.688 47 N HA -0.139 4.601 4.740 -0.000 0.000 0.261 47 N C -0.958 174.548 175.510 -0.006 0.000 1.116 47 N CA -0.115 52.935 53.050 0.000 0.000 0.689 47 N CB -0.882 37.603 38.487 -0.003 0.000 0.882 47 N HN 0.443 nan 8.380 nan 0.000 0.554 48 L N 0.085 121.303 121.223 -0.008 0.000 2.365 48 L HA 0.667 5.007 4.340 -0.000 0.000 0.267 48 L C -2.005 174.855 176.870 -0.018 0.000 1.033 48 L CA -2.033 52.799 54.840 -0.014 0.000 0.802 48 L CB 1.053 43.101 42.059 -0.018 0.000 1.267 48 L HN -0.089 nan 8.230 nan 0.000 0.457 49 P HA 0.218 nan 4.420 nan 0.000 0.280 49 P C -0.920 176.341 177.300 -0.064 0.000 1.244 49 P CA -0.000 63.074 63.100 -0.042 0.000 0.784 49 P CB 1.573 33.249 31.700 -0.039 0.000 0.913 50 S N 0.962 116.583 115.700 -0.133 0.000 2.794 50 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 50 S C 0.786 175.111 174.600 -0.458 0.000 1.179 50 S CA -0.104 57.916 58.200 -0.300 0.000 0.838 50 S CB 0.873 64.054 63.200 -0.032 0.000 1.206 50 S HN 0.390 nan 8.310 nan 0.000 0.523 51 G N 0.304 108.706 108.800 -0.663 0.000 2.692 51 G HA2 0.156 4.116 3.960 -0.000 0.000 0.209 51 G HA3 0.156 4.116 3.960 -0.000 0.000 0.209 51 G C 0.593 175.439 174.900 -0.091 0.000 1.166 51 G CA 0.466 45.368 45.100 -0.331 0.000 0.844 51 G HN 0.657 nan 8.290 nan 0.000 0.596 52 E N 1.070 121.279 120.200 0.016 0.000 2.075 52 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 52 E C 2.416 179.041 176.600 0.042 0.000 0.969 52 E CA 0.842 57.269 56.400 0.044 0.000 0.815 52 E CB -0.490 29.258 29.700 0.080 0.000 0.776 52 E HN 0.533 nan 8.360 nan 0.000 0.457 53 M N -0.757 118.888 119.600 0.075 0.000 2.556 53 M HA 0.400 4.880 4.480 -0.000 0.000 0.245 53 M C 1.409 177.729 176.300 0.034 0.000 1.128 53 M CA 0.841 56.179 55.300 0.064 0.000 1.069 53 M CB 0.215 32.877 32.600 0.104 0.000 1.469 53 M HN 0.215 nan 8.290 nan 0.000 0.494 54 G N 2.182 110.984 108.800 0.005 0.000 4.766 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.314 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.314 54 G C 0.116 175.008 174.900 -0.013 0.000 1.427 54 G CA -0.016 45.074 45.100 -0.017 0.000 1.024 54 G HN 0.490 nan 8.290 nan 0.000 0.754 55 R N 1.866 122.368 120.500 0.003 0.000 2.320 55 R HA 0.438 4.778 4.340 -0.000 0.000 0.319 55 R C -0.198 176.111 176.300 0.016 0.000 0.969 55 R CA -0.332 55.770 56.100 0.003 0.000 0.857 55 R CB 1.430 31.730 30.300 0.001 0.000 1.160 55 R HN 0.781 nan 8.270 nan 0.000 0.491 56 K N 1.155 121.561 120.400 0.011 0.000 2.292 56 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 56 K C -0.962 175.637 176.600 -0.001 0.000 0.940 56 K CA -0.851 55.443 56.287 0.012 0.000 0.811 56 K CB 1.726 34.225 32.500 -0.000 0.000 1.120 56 K HN 0.157 nan 8.250 nan 0.000 0.428 57 D N 1.596 122.004 120.400 0.013 0.000 2.361 57 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 57 D C -0.635 175.659 176.300 -0.010 0.000 1.200 57 D CA -0.086 53.922 54.000 0.012 0.000 0.915 57 D CB 0.620 41.443 40.800 0.037 0.000 1.170 57 D HN 0.310 nan 8.370 nan 0.000 0.444 58 L N 1.930 123.144 121.223 -0.014 0.000 2.580 58 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 58 L C -1.829 175.023 176.870 -0.029 0.000 0.955 58 L CA -0.348 54.471 54.840 -0.035 0.000 0.886 58 L CB 0.888 42.916 42.059 -0.052 0.000 1.263 58 L HN 0.485 nan 8.230 nan 0.000 0.406 59 I N 4.704 125.252 120.570 -0.036 0.000 2.441 59 I HA 0.418 4.587 4.170 -0.000 0.000 0.295 59 I C -0.070 176.016 176.117 -0.053 0.000 0.994 59 I CA -0.543 60.735 61.300 -0.037 0.000 1.144 59 I CB 1.921 39.898 38.000 -0.038 0.000 1.314 59 I HN 0.454 nan 8.210 nan 0.000 0.445 60 K N 7.070 127.441 120.400 -0.049 0.000 2.687 60 K HA 0.427 4.747 4.320 -0.000 0.000 0.197 60 K C -0.811 175.759 176.600 -0.051 0.000 1.049 60 K CA -0.415 55.836 56.287 -0.060 0.000 1.030 60 K CB 1.967 34.430 32.500 -0.061 0.000 1.261 60 K HN 0.572 nan 8.250 nan 0.000 0.565 61 I N 2.404 122.940 120.570 -0.057 0.000 2.363 61 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 61 I C 0.267 176.360 176.117 -0.040 0.000 1.075 61 I CA -0.048 61.228 61.300 -0.040 0.000 1.333 61 I CB 0.351 38.329 38.000 -0.038 0.000 1.415 61 I HN 0.543 nan 8.210 nan 0.000 0.502 62 E N 7.909 128.101 120.200 -0.013 0.000 2.283 62 E HA 0.105 4.455 4.350 -0.000 0.000 0.278 62 E C -0.255 176.375 176.600 0.051 0.000 1.027 62 E CA -0.311 56.095 56.400 0.010 0.000 0.843 62 E CB 0.668 30.378 29.700 0.016 0.000 1.062 62 E HN 0.838 nan 8.360 nan 0.000 0.401 63 N N 2.321 121.083 118.700 0.103 0.000 2.882 63 N HA -0.106 4.634 4.740 -0.000 0.000 0.249 63 N C -1.299 174.342 175.510 0.219 0.000 1.079 63 N CA 1.268 54.423 53.050 0.175 0.000 0.800 63 N CB -1.189 37.363 38.487 0.108 0.000 1.124 63 N HN 0.582 nan 8.380 nan 0.000 0.557 64 T N 0.520 115.186 114.554 0.188 0.000 2.881 64 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 64 T C -0.527 174.235 174.700 0.104 0.000 1.000 64 T CA -0.359 61.852 62.100 0.184 0.000 0.978 64 T CB 1.379 70.281 68.868 0.056 0.000 0.997 64 T HN 0.021 nan 8.240 nan 0.000 0.443 65 F N 1.841 121.789 119.950 -0.004 0.000 2.522 65 F HA 0.691 5.218 4.527 -0.000 0.000 0.324 65 F C -0.145 175.649 175.800 -0.011 0.000 1.077 65 F CA -1.430 56.566 58.000 -0.006 0.000 0.944 65 F CB 1.357 40.356 39.000 -0.002 0.000 1.175 65 F HN 0.253 nan 8.300 nan 0.000 0.468 66 L N 1.633 122.891 121.223 0.058 0.000 2.342 66 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 66 L C 0.059 176.963 176.870 0.057 0.000 1.008 66 L CA -0.938 53.919 54.840 0.029 0.000 0.818 66 L CB 2.102 44.130 42.059 -0.052 0.000 1.296 66 L HN 0.705 nan 8.230 nan 0.000 0.427 67 S N -0.062 115.665 115.700 0.045 0.000 2.655 67 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 67 S C 0.533 175.146 174.600 0.022 0.000 1.240 67 S CA -0.581 57.645 58.200 0.044 0.000 0.986 67 S CB 1.151 64.375 63.200 0.041 0.000 0.985 67 S HN 0.611 nan 8.310 nan 0.000 0.562 68 E N 0.441 120.654 120.200 0.023 0.000 2.472 68 E HA 0.009 4.359 4.350 -0.000 0.000 0.200 68 E C 0.663 177.269 176.600 0.010 0.000 1.046 68 E CA 0.932 57.339 56.400 0.012 0.000 0.871 68 E CB -0.172 29.537 29.700 0.014 0.000 0.806 68 E HN 0.600 nan 8.360 nan 0.000 0.533 69 D N -0.335 120.075 120.400 0.016 0.000 2.525 69 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 69 D C 1.584 177.896 176.300 0.019 0.000 1.000 69 D CA 0.164 54.178 54.000 0.023 0.000 0.923 69 D CB -0.157 40.663 40.800 0.034 0.000 1.101 69 D HN 0.171 nan 8.370 nan 0.000 0.493 70 Q N 0.953 120.760 119.800 0.012 0.000 2.181 70 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 70 Q C 2.373 178.326 176.000 -0.077 0.000 0.980 70 Q CA 0.893 56.689 55.803 -0.011 0.000 0.862 70 Q CB 0.129 28.860 28.738 -0.011 0.000 0.905 70 Q HN 0.115 nan 8.270 nan 0.000 0.429 71 V N 1.240 121.117 119.914 -0.061 0.000 2.358 71 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 71 V C 0.986 177.043 176.094 -0.061 0.000 1.047 71 V CA 1.913 64.164 62.300 -0.081 0.000 1.035 71 V CB -0.376 31.415 31.823 -0.053 0.000 0.658 71 V HN 0.293 nan 8.190 nan 0.000 0.452 72 D N -0.696 119.691 120.400 -0.022 0.000 2.378 72 D HA -0.080 4.560 4.640 -0.000 0.000 0.227 72 D C 2.112 178.433 176.300 0.035 0.000 1.012 72 D CA 0.339 54.341 54.000 0.004 0.000 0.905 72 D CB -0.068 40.741 40.800 0.015 0.000 0.895 72 D HN 0.307 nan 8.370 nan 0.000 0.532 73 Q N -0.315 119.502 119.800 0.029 0.000 2.354 73 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 73 Q C 2.058 178.146 176.000 0.146 0.000 0.933 73 Q CA 0.230 56.118 55.803 0.142 0.000 0.901 73 Q CB 0.217 29.078 28.738 0.206 0.000 1.007 73 Q HN 0.398 nan 8.270 nan 0.000 0.495 74 L N -0.041 121.149 121.223 -0.054 0.000 2.217 74 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 74 L C 2.318 179.258 176.870 0.115 0.000 1.107 74 L CA 0.676 55.499 54.840 -0.029 0.000 0.783 74 L CB -0.721 41.259 42.059 -0.132 0.000 0.919 74 L HN 0.071 nan 8.230 nan 0.000 0.442 75 A N 0.786 123.639 122.820 0.055 0.000 1.944 75 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 75 A C 2.220 179.786 177.584 -0.031 0.000 1.237 75 A CA 2.139 54.184 52.037 0.014 0.000 0.668 75 A CB -0.918 18.081 19.000 -0.001 0.000 0.830 75 A HN 0.444 nan 8.150 nan 0.000 0.471 76 L N -2.589 118.590 121.223 -0.072 0.000 2.395 76 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 76 L C 0.632 177.251 176.870 -0.418 0.000 1.130 76 L CA 0.568 55.205 54.840 -0.338 0.000 0.826 76 L CB -0.071 41.647 42.059 -0.569 0.000 0.941 76 L HN 0.609 nan 8.230 nan 0.000 0.451 77 Y N -0.619 119.694 120.300 0.022 0.000 2.722 77 Y HA 0.593 5.143 4.550 -0.000 0.000 0.314 77 Y C 0.346 176.257 175.900 0.019 0.000 1.008 77 Y CA -0.290 57.831 58.100 0.036 0.000 1.294 77 Y CB 0.544 39.053 38.460 0.082 0.000 1.231 77 Y HN 0.025 nan 8.280 nan 0.000 0.558 78 A N -0.301 122.581 122.820 0.103 0.000 1.788 78 A HA 0.116 4.436 4.320 -0.000 0.000 0.235 78 A C -2.666 174.936 177.584 0.031 0.000 2.854 78 A CA -0.861 51.217 52.037 0.069 0.000 2.179 78 A CB -0.920 18.127 19.000 0.078 0.000 0.255 78 A HN 0.187 nan 8.150 nan 0.000 0.982 79 P HA -0.197 nan 4.420 nan 0.000 0.225 79 P C 1.822 179.117 177.300 -0.009 0.000 1.148 79 P CA 1.554 64.646 63.100 -0.013 0.000 0.779 79 P CB 0.279 31.961 31.700 -0.030 0.000 0.780 80 Q N -0.289 119.513 119.800 0.004 0.000 2.123 80 Q HA 0.025 4.365 4.340 -0.000 0.000 0.196 80 Q C 1.069 177.071 176.000 0.003 0.000 0.958 80 Q CA 0.457 56.259 55.803 -0.001 0.000 0.841 80 Q CB -0.947 27.803 28.738 0.021 0.000 0.915 80 Q HN -0.001 nan 8.270 nan 0.000 0.455 81 A N 1.236 124.080 122.820 0.039 0.000 2.675 81 A HA 0.064 4.384 4.320 -0.000 0.000 0.249 81 A C -0.167 177.433 177.584 0.027 0.000 1.197 81 A CA 1.220 53.294 52.037 0.061 0.000 0.945 81 A CB -0.074 18.947 19.000 0.035 0.000 1.081 81 A HN 0.465 nan 8.150 nan 0.000 0.528 82 T N 0.302 114.882 114.554 0.043 0.000 3.355 82 T HA 0.382 4.732 4.350 -0.000 0.000 0.324 82 T C -0.644 174.052 174.700 -0.007 0.000 0.932 82 T CA -0.524 61.582 62.100 0.009 0.000 1.032 82 T CB 0.859 69.735 68.868 0.014 0.000 1.027 82 T HN 0.603 nan 8.240 nan 0.000 0.456 83 V N 3.783 123.675 119.914 -0.038 0.000 2.637 83 V HA 0.232 4.352 4.120 -0.000 0.000 0.296 83 V C 0.330 176.384 176.094 -0.067 0.000 1.046 83 V CA -0.207 62.053 62.300 -0.067 0.000 1.066 83 V CB 0.628 32.401 31.823 -0.083 0.000 0.968 83 V HN 0.790 nan 8.190 nan 0.000 0.483 84 N N 3.743 122.390 118.700 -0.089 0.000 2.696 84 N HA 0.356 5.096 4.740 -0.000 0.000 0.246 84 N C -0.321 175.105 175.510 -0.140 0.000 1.057 84 N CA -0.465 52.532 53.050 -0.087 0.000 0.867 84 N CB 0.805 39.252 38.487 -0.066 0.000 1.141 84 N HN 0.546 nan 8.380 nan 0.000 0.517 85 R N 2.064 122.477 120.500 -0.144 0.000 2.590 85 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 85 R C -0.530 175.710 176.300 -0.101 0.000 1.061 85 R CA 0.376 56.340 56.100 -0.226 0.000 1.081 85 R CB 0.459 30.699 30.300 -0.100 0.000 0.984 85 R HN 0.481 nan 8.270 nan 0.000 0.448 86 I N 1.579 122.095 120.570 -0.091 0.000 2.775 86 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 86 I C -1.202 174.988 176.117 0.122 0.000 1.287 86 I CA -0.793 60.521 61.300 0.023 0.000 1.029 86 I CB 2.500 40.495 38.000 -0.007 0.000 1.282 86 I HN 0.547 nan 8.210 nan 0.000 0.426 87 D N 3.737 124.221 120.400 0.140 0.000 2.661 87 D HA 0.338 4.978 4.640 -0.000 0.000 0.228 87 D C -0.316 176.065 176.300 0.136 0.000 1.210 87 D CA -0.167 53.928 54.000 0.158 0.000 0.826 87 D CB 1.580 42.470 40.800 0.151 0.000 1.542 87 D HN 0.559 nan 8.370 nan 0.000 0.447 88 N N 2.240 121.007 118.700 0.113 0.000 2.696 88 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 88 N C -0.289 175.290 175.510 0.115 0.000 1.090 88 N CA 1.063 54.123 53.050 0.016 0.000 0.716 88 N CB -0.753 37.722 38.487 -0.020 0.000 1.020 88 N HN 0.502 nan 8.380 nan 0.000 0.548 89 Y N -2.909 117.403 120.300 0.020 0.000 4.929 89 Y HA -0.241 4.309 4.550 -0.000 0.000 0.253 89 Y C 0.671 176.576 175.900 0.009 0.000 0.946 89 Y CA 0.873 58.980 58.100 0.012 0.000 1.905 89 Y CB -1.997 36.468 38.460 0.009 0.000 1.400 89 Y HN 0.385 nan 8.280 nan 0.000 0.531 90 E N 0.013 120.313 120.200 0.166 0.000 2.166 90 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 90 E C -0.242 176.398 176.600 0.067 0.000 0.941 90 E CA -0.682 55.774 56.400 0.093 0.000 0.784 90 E CB 1.463 31.206 29.700 0.071 0.000 1.115 90 E HN -0.043 nan 8.360 nan 0.000 0.399 91 V N 6.000 125.939 119.914 0.041 0.000 2.356 91 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 91 V C 1.460 177.572 176.094 0.030 0.000 1.120 91 V CA 0.255 62.569 62.300 0.023 0.000 1.181 91 V CB -0.207 31.620 31.823 0.007 0.000 1.244 91 V HN 0.676 nan 8.190 nan 0.000 0.487 92 V N 3.969 123.912 119.914 0.048 0.000 2.252 92 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 92 V C 1.334 177.453 176.094 0.042 0.000 1.056 92 V CA 2.099 64.433 62.300 0.057 0.000 1.022 92 V CB -0.682 31.200 31.823 0.097 0.000 0.641 92 V HN 0.886 nan 8.190 nan 0.000 0.445 93 G N -0.417 108.403 108.800 0.033 0.000 2.733 93 G HA2 0.625 4.585 3.960 -0.000 0.000 0.297 93 G HA3 0.625 4.585 3.960 -0.000 0.000 0.297 93 G C -1.223 173.674 174.900 -0.005 0.000 1.422 93 G CA -0.641 44.471 45.100 0.019 0.000 0.942 93 G HN 0.368 nan 8.290 nan 0.000 0.510 94 K N 0.528 120.921 120.400 -0.010 0.000 2.579 94 K HA 0.667 4.987 4.320 -0.000 0.000 0.250 94 K C -0.478 176.109 176.600 -0.022 0.000 0.952 94 K CA -0.556 55.717 56.287 -0.023 0.000 0.857 94 K CB 1.681 34.168 32.500 -0.022 0.000 1.123 94 K HN 0.458 nan 8.250 nan 0.000 0.433 95 S N 2.453 118.136 115.700 -0.028 0.000 2.722 95 S HA 0.598 5.068 4.470 -0.000 0.000 0.292 95 S C -0.509 174.073 174.600 -0.030 0.000 1.135 95 S CA -0.989 57.196 58.200 -0.025 0.000 1.003 95 S CB 1.466 64.653 63.200 -0.023 0.000 1.067 95 S HN 0.759 nan 8.310 nan 0.000 0.546 96 R N 0.156 120.640 120.500 -0.028 0.000 2.807 96 R HA 0.581 4.921 4.340 -0.000 0.000 0.276 96 R C -3.395 172.890 176.300 -0.026 0.000 0.979 96 R CA -2.147 53.935 56.100 -0.030 0.000 0.928 96 R CB 0.724 31.004 30.300 -0.032 0.000 1.191 96 R HN 0.356 nan 8.270 nan 0.000 0.471 97 P HA 0.175 nan 4.420 nan 0.000 0.269 97 P C -1.139 176.150 177.300 -0.018 0.000 1.263 97 P CA 0.290 63.377 63.100 -0.021 0.000 0.813 97 P CB 0.759 32.449 31.700 -0.016 0.000 0.868 98 S N 3.394 119.086 115.700 -0.013 0.000 2.554 98 S HA 0.382 4.852 4.470 -0.000 0.000 0.278 98 S C 0.303 174.899 174.600 -0.007 0.000 1.242 98 S CA -0.851 57.343 58.200 -0.010 0.000 1.051 98 S CB 0.457 63.654 63.200 -0.006 0.000 0.986 98 S HN 0.232 nan 8.310 nan 0.000 0.502 99 L N 3.318 124.534 121.223 -0.011 0.000 2.499 99 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 99 L C -1.847 175.026 176.870 0.004 0.000 1.195 99 L CA -1.328 53.505 54.840 -0.012 0.000 0.882 99 L CB -0.745 41.302 42.059 -0.020 0.000 1.133 99 L HN 0.374 nan 8.230 nan 0.000 0.483 100 P HA 0.178 nan 4.420 nan 0.000 0.280 100 P C -0.374 176.946 177.300 0.034 0.000 1.272 100 P CA -0.681 62.438 63.100 0.032 0.000 0.819 100 P CB 1.047 32.779 31.700 0.053 0.000 1.122 101 E N 0.138 120.361 120.200 0.038 0.000 2.447 101 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 101 E C 0.447 177.080 176.600 0.055 0.000 1.028 101 E CA 0.104 56.527 56.400 0.038 0.000 0.876 101 E CB 0.293 30.010 29.700 0.029 0.000 0.885 101 E HN 0.339 nan 8.360 nan 0.000 0.500 102 R N -0.014 120.528 120.500 0.070 0.000 2.752 102 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 102 R C -1.287 175.086 176.300 0.122 0.000 1.026 102 R CA -0.786 55.373 56.100 0.099 0.000 0.901 102 R CB 1.924 32.273 30.300 0.082 0.000 1.243 102 R HN -0.051 nan 8.270 nan 0.000 0.463 103 I N 1.567 122.235 120.570 0.164 0.000 2.599 103 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 103 I C -1.392 174.851 176.117 0.209 0.000 1.168 103 I CA -0.670 60.736 61.300 0.178 0.000 1.060 103 I CB 2.072 40.167 38.000 0.158 0.000 1.249 103 I HN 0.380 nan 8.210 nan 0.000 0.442 104 D N 5.362 125.862 120.400 0.166 0.000 2.272 104 D HA 0.469 5.109 4.640 -0.000 0.000 0.247 104 D C 0.611 176.974 176.300 0.106 0.000 0.990 104 D CA -0.201 53.888 54.000 0.149 0.000 0.931 104 D CB 1.313 42.181 40.800 0.113 0.000 1.195 104 D HN 0.596 nan 8.370 nan 0.000 0.477 105 N N -0.886 117.873 118.700 0.099 0.000 1.922 105 N HA -0.266 4.474 4.740 -0.000 0.000 0.219 105 N C 1.512 177.019 175.510 -0.006 0.000 0.931 105 N CA 2.018 55.092 53.050 0.040 0.000 3.603 105 N CB -1.258 37.231 38.487 0.003 0.000 0.737 105 N HN 0.376 nan 8.380 nan 0.000 0.353 106 V N -0.592 119.285 119.914 -0.061 0.000 2.591 106 V HA 0.204 4.324 4.120 -0.000 0.000 0.249 106 V C 1.507 177.583 176.094 -0.030 0.000 1.053 106 V CA 0.936 63.153 62.300 -0.139 0.000 1.068 106 V CB -0.388 31.219 31.823 -0.360 0.000 0.689 106 V HN 0.237 nan 8.190 nan 0.000 0.462 107 L N 1.228 122.480 121.223 0.049 0.000 2.375 107 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 107 L C -0.345 176.605 176.870 0.134 0.000 1.107 107 L CA -0.389 54.463 54.840 0.020 0.000 0.806 107 L CB 1.550 43.514 42.059 -0.158 0.000 1.146 107 L HN 0.017 nan 8.230 nan 0.000 0.447 108 V N 1.198 121.153 119.914 0.068 0.000 2.547 108 V HA 0.177 4.297 4.120 -0.000 0.000 0.299 108 V C -0.082 176.142 176.094 0.218 0.000 1.040 108 V CA -0.766 61.627 62.300 0.155 0.000 0.913 108 V CB 1.896 33.752 31.823 0.054 0.000 0.992 108 V HN 0.890 nan 8.190 nan 0.000 0.449 109 C N 8.185 127.719 119.300 0.390 0.000 2.442 109 C HA 0.347 4.807 4.460 -0.000 0.000 0.362 109 C C -0.048 175.033 174.990 0.151 0.000 1.242 109 C CA -1.332 57.908 59.018 0.370 0.000 1.741 109 C CB 0.117 28.061 27.740 0.341 0.000 2.378 109 C HN 0.844 nan 8.230 nan 0.000 0.549 110 P HA -0.137 nan 4.420 nan 0.000 0.221 110 P C 0.264 177.449 177.300 -0.191 0.000 1.145 110 P CA 0.923 63.810 63.100 -0.355 0.000 0.795 110 P CB -0.193 31.140 31.700 -0.611 0.000 0.775 111 N N 1.300 119.915 118.700 -0.140 0.000 2.400 111 N HA -0.021 4.719 4.740 -0.000 0.000 0.278 111 N C 1.231 176.857 175.510 0.193 0.000 1.247 111 N CA 0.296 53.416 53.050 0.116 0.000 0.970 111 N CB -0.078 38.552 38.487 0.240 0.000 1.312 111 N HN 0.021 nan 8.380 nan 0.000 0.488 112 S N 2.422 118.236 115.700 0.191 0.000 2.465 112 S HA -0.185 4.285 4.470 -0.000 0.000 0.241 112 S C 1.228 175.960 174.600 0.219 0.000 1.000 112 S CA 1.001 59.355 58.200 0.255 0.000 0.964 112 S CB -0.163 63.098 63.200 0.103 0.000 0.763 112 S HN 0.611 nan 8.310 nan 0.000 0.512 113 N N -0.008 118.762 118.700 0.117 0.000 2.251 113 N HA 0.207 4.947 4.740 -0.000 0.000 0.217 113 N C -0.443 175.058 175.510 -0.015 0.000 1.124 113 N CA -0.307 52.777 53.050 0.057 0.000 0.843 113 N CB 0.110 38.630 38.487 0.055 0.000 1.024 113 N HN 0.464 nan 8.380 nan 0.000 0.501 114 C N 0.126 119.347 119.300 -0.131 0.000 2.601 114 C HA 0.254 4.714 4.460 -0.000 0.000 0.409 114 C C 2.019 176.835 174.990 -0.291 0.000 1.293 114 C CA -0.711 58.171 59.018 -0.227 0.000 2.101 114 C CB -0.701 26.808 27.740 -0.384 0.000 2.639 114 C HN 0.488 nan 8.230 nan 0.000 0.592 115 I N 4.338 124.789 120.570 -0.198 0.000 3.001 115 I HA -0.056 4.114 4.170 -0.000 0.000 0.268 115 I C 2.408 178.336 176.117 -0.315 0.000 1.267 115 I CA 1.775 62.957 61.300 -0.197 0.000 1.472 115 I CB -0.351 37.567 38.000 -0.137 0.000 1.089 115 I HN 0.891 nan 8.210 nan 0.000 0.468 116 S N -0.410 115.012 115.700 -0.462 0.000 2.365 116 S HA -0.284 4.186 4.470 -0.000 0.000 0.225 116 S C 1.851 176.310 174.600 -0.234 0.000 1.039 116 S CA 1.521 59.418 58.200 -0.506 0.000 1.033 116 S CB -1.107 61.847 63.200 -0.410 0.000 0.887 116 S HN 0.650 nan 8.310 nan 0.000 0.447 117 H N 2.447 121.453 119.070 -0.108 0.000 3.199 117 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 117 H C 2.728 178.014 175.328 -0.070 0.000 1.003 117 H CA 0.862 56.870 56.048 -0.067 0.000 1.011 117 H CB -0.807 28.930 29.762 -0.041 0.000 1.610 117 H HN 0.529 nan 8.280 nan 0.000 0.910 118 A N 1.280 124.161 122.820 0.101 0.000 2.054 118 A HA -0.192 4.128 4.320 -0.000 0.000 0.223 118 A C 0.970 178.547 177.584 -0.012 0.000 1.169 118 A CA 1.332 53.385 52.037 0.026 0.000 0.655 118 A CB -0.445 18.565 19.000 0.017 0.000 0.812 118 A HN 0.412 nan 8.150 nan 0.000 0.462 119 E N -0.058 120.113 120.200 -0.048 0.000 2.373 119 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 119 E C -2.297 174.261 176.600 -0.069 0.000 1.073 119 E CA -1.980 54.374 56.400 -0.078 0.000 0.894 119 E CB 0.129 29.743 29.700 -0.144 0.000 1.008 119 E HN 0.238 nan 8.360 nan 0.000 0.420 120 P HA 0.057 nan 4.420 nan 0.000 0.220 120 P C -0.538 176.740 177.300 -0.036 0.000 1.806 120 P CA -0.018 63.062 63.100 -0.033 0.000 0.976 120 P CB -0.278 31.410 31.700 -0.020 0.000 1.952 121 V N -1.020 118.858 119.914 -0.061 0.000 2.709 121 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 121 V C 0.106 176.198 176.094 -0.004 0.000 1.062 121 V CA -1.216 61.058 62.300 -0.042 0.000 0.901 121 V CB 1.689 33.418 31.823 -0.158 0.000 1.003 121 V HN 0.289 nan 8.190 nan 0.000 0.425 122 S N 2.965 118.698 115.700 0.055 0.000 2.474 122 S HA 0.465 4.935 4.470 -0.000 0.000 0.276 122 S C 0.560 175.245 174.600 0.141 0.000 1.227 122 S CA 0.112 58.358 58.200 0.076 0.000 1.050 122 S CB 0.464 63.704 63.200 0.066 0.000 0.939 122 S HN 1.864 nan 8.310 nan 0.000 0.490 123 S N 3.084 118.875 115.700 0.152 0.000 2.586 123 S HA 0.351 4.821 4.470 -0.000 0.000 0.256 123 S C 0.254 174.980 174.600 0.209 0.000 1.392 123 S CA -0.153 58.178 58.200 0.217 0.000 0.983 123 S CB 0.129 63.509 63.200 0.301 0.000 0.897 123 S HN 1.733 nan 8.310 nan 0.000 0.566 124 S N 0.116 115.889 115.700 0.122 0.000 2.583 124 S HA 0.599 5.069 4.470 -0.000 0.000 0.294 124 S C -1.855 172.669 174.600 -0.126 0.000 1.121 124 S CA -0.905 57.354 58.200 0.099 0.000 0.910 124 S CB 0.083 63.292 63.200 0.015 0.000 1.102 124 S HN 0.577 nan 8.310 nan 0.000 0.451 125 F N 1.974 121.966 119.950 0.070 0.000 2.577 125 F HA 0.841 5.368 4.527 -0.000 0.000 0.318 125 F C 0.525 176.351 175.800 0.044 0.000 1.065 125 F CA -0.514 57.528 58.000 0.071 0.000 0.929 125 F CB 2.061 41.126 39.000 0.109 0.000 1.237 125 F HN 0.800 nan 8.300 nan 0.000 0.468 126 A N 1.581 124.524 122.820 0.204 0.000 2.301 126 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 126 A C -0.918 176.749 177.584 0.139 0.000 1.185 126 A CA -0.543 51.564 52.037 0.116 0.000 0.830 126 A CB 0.523 19.556 19.000 0.054 0.000 1.112 126 A HN 0.535 nan 8.150 nan 0.000 0.508 127 V N 2.934 122.908 119.914 0.099 0.000 2.612 127 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 127 V C 0.244 176.369 176.094 0.051 0.000 1.046 127 V CA -0.597 61.750 62.300 0.078 0.000 0.946 127 V CB 1.496 33.355 31.823 0.060 0.000 1.003 127 V HN 1.034 nan 8.190 nan 0.000 0.459 128 R N 3.070 123.596 120.500 0.044 0.000 2.792 128 R HA 0.325 4.665 4.340 -0.000 0.000 0.285 128 R C -1.063 175.255 176.300 0.030 0.000 1.207 128 R CA -0.752 55.366 56.100 0.031 0.000 1.091 128 R CB 1.030 31.347 30.300 0.028 0.000 1.263 128 R HN 0.710 nan 8.270 nan 0.000 0.403 129 K N 3.788 124.200 120.400 0.019 0.000 2.436 129 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 129 K C -0.478 176.136 176.600 0.024 0.000 0.999 129 K CA 0.079 56.378 56.287 0.019 0.000 0.980 129 K CB 0.775 33.278 32.500 0.006 0.000 0.919 129 K HN 0.621 nan 8.250 nan 0.000 0.484 130 R N 1.868 122.388 120.500 0.033 0.000 2.893 130 R HA 0.359 4.699 4.340 -0.000 0.000 0.223 130 R C 1.077 177.392 176.300 0.024 0.000 1.433 130 R CA -0.300 55.817 56.100 0.029 0.000 1.063 130 R CB 0.264 30.585 30.300 0.035 0.000 1.758 130 R HN 0.750 nan 8.270 nan 0.000 0.524 131 A N 0.842 123.675 122.820 0.020 0.000 1.845 131 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 131 A C 1.231 178.828 177.584 0.022 0.000 1.195 131 A CA 1.958 54.005 52.037 0.017 0.000 0.616 131 A CB -0.560 18.448 19.000 0.013 0.000 0.832 131 A HN 0.711 nan 8.150 nan 0.000 0.443 132 N N -0.537 118.180 118.700 0.029 0.000 2.205 132 N HA 0.172 4.912 4.740 -0.000 0.000 0.201 132 N C -0.485 175.067 175.510 0.069 0.000 1.128 132 N CA 0.625 53.698 53.050 0.037 0.000 0.867 132 N CB 0.639 39.141 38.487 0.026 0.000 0.996 132 N HN 0.737 nan 8.380 nan 0.000 0.503 133 D N -0.809 119.643 120.400 0.087 0.000 2.921 133 D HA 0.269 4.909 4.640 -0.000 0.000 0.329 133 D C -1.007 175.402 176.300 0.182 0.000 1.293 133 D CA -0.632 53.483 54.000 0.191 0.000 0.964 133 D CB 0.792 41.681 40.800 0.149 0.000 1.435 133 D HN -0.197 nan 8.370 nan 0.000 0.548 134 I N 0.380 121.154 120.570 0.340 0.000 2.378 134 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 134 I C -0.185 176.029 176.117 0.161 0.000 0.992 134 I CA -1.083 60.309 61.300 0.154 0.000 1.154 134 I CB 1.650 39.655 38.000 0.007 0.000 1.315 134 I HN 0.549 nan 8.210 nan 0.000 0.448 135 A N 8.045 130.924 122.820 0.098 0.000 2.289 135 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 135 A C -0.649 177.002 177.584 0.112 0.000 1.208 135 A CA -0.305 51.787 52.037 0.092 0.000 0.845 135 A CB 0.330 19.363 19.000 0.055 0.000 1.125 135 A HN 0.704 nan 8.150 nan 0.000 0.517 136 L N 2.776 124.093 121.223 0.157 0.000 2.305 136 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 136 L C 0.249 177.353 176.870 0.391 0.000 1.013 136 L CA -0.325 54.659 54.840 0.240 0.000 0.819 136 L CB 1.772 43.888 42.059 0.095 0.000 1.227 136 L HN 0.741 nan 8.230 nan 0.000 0.417 137 K N 3.361 123.973 120.400 0.354 0.000 2.339 137 K HA 0.311 4.631 4.320 -0.000 0.000 0.264 137 K C -0.734 175.941 176.600 0.125 0.000 0.986 137 K CA -0.586 55.827 56.287 0.210 0.000 0.866 137 K CB 1.481 34.008 32.500 0.046 0.000 1.103 137 K HN 0.673 nan 8.250 nan 0.000 0.441 138 C N 5.005 124.281 119.300 -0.040 0.000 2.648 138 C HA 0.066 4.526 4.460 -0.000 0.000 0.419 138 C C 1.822 176.604 174.990 -0.347 0.000 1.352 138 C CA 0.045 58.715 59.018 -0.580 0.000 1.816 138 C CB -0.266 27.271 27.740 -0.337 0.000 2.598 138 C HN 1.102 nan 8.230 nan 0.000 0.598 139 K N 3.023 123.156 120.400 -0.446 0.000 2.209 139 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 139 K C 0.747 177.026 176.600 -0.534 0.000 1.048 139 K CA 1.954 57.967 56.287 -0.456 0.000 0.940 139 K CB -0.060 32.098 32.500 -0.571 0.000 0.729 139 K HN 0.888 nan 8.250 nan 0.000 0.451 140 Y N 0.093 120.289 120.300 -0.174 0.000 2.226 140 Y HA -0.141 4.409 4.550 0.000 0.000 0.275 140 Y C 2.685 178.530 175.900 -0.091 0.000 1.087 140 Y CA 0.992 59.019 58.100 -0.122 0.000 1.086 140 Y CB -0.948 37.432 38.460 -0.134 0.000 1.026 140 Y HN 0.273 nan 8.280 nan 0.000 0.484 141 C N 0.589 119.947 119.300 0.098 0.000 2.466 141 C HA 0.019 4.479 4.460 -0.000 0.000 0.283 141 C C 0.937 175.931 174.990 0.007 0.000 1.472 141 C CA 0.250 59.303 59.018 0.059 0.000 1.765 141 C CB -1.844 25.956 27.740 0.100 0.000 1.724 141 C HN 0.712 nan 8.230 nan 0.000 0.560 142 E N -0.352 119.824 120.200 -0.039 0.000 2.805 142 E HA -0.197 4.153 4.350 -0.000 0.000 0.266 142 E C -0.438 176.098 176.600 -0.106 0.000 1.092 142 E CA 0.776 57.130 56.400 -0.076 0.000 0.781 142 E CB -0.754 28.905 29.700 -0.067 0.000 1.379 142 E HN 0.710 nan 8.360 nan 0.000 0.433 143 K N 1.202 121.526 120.400 -0.126 0.000 2.143 143 K HA 0.333 4.653 4.320 -0.000 0.000 0.272 143 K C 0.105 176.270 176.600 -0.726 0.000 1.001 143 K CA -0.180 55.883 56.287 -0.374 0.000 0.915 143 K CB 1.372 33.688 32.500 -0.307 0.000 1.047 143 K HN 0.146 nan 8.250 nan 0.000 0.458 144 E N 1.681 121.454 120.200 -0.712 0.000 2.242 144 E HA 0.482 4.831 4.350 -0.000 0.000 0.275 144 E C -1.156 174.961 176.600 -0.805 0.000 1.002 144 E CA -0.511 55.574 56.400 -0.526 0.000 0.841 144 E CB 0.711 30.288 29.700 -0.205 0.000 1.109 144 E HN 0.294 nan 8.360 nan 0.000 0.394 145 F N 0.742 120.760 119.950 0.113 0.000 2.599 145 F HA 0.267 4.794 4.527 0.000 0.000 0.311 145 F C 0.172 175.987 175.800 0.025 0.000 1.076 145 F CA -1.124 56.914 58.000 0.064 0.000 0.937 145 F CB 1.880 40.925 39.000 0.074 0.000 1.282 145 F HN 0.285 nan 8.300 nan 0.000 0.460 146 S N 0.155 115.959 115.700 0.173 0.000 2.562 146 S HA 0.045 4.515 4.470 -0.000 0.000 0.281 146 S C 1.170 175.774 174.600 0.006 0.000 1.333 146 S CA -0.159 58.069 58.200 0.047 0.000 1.052 146 S CB 0.196 63.378 63.200 -0.031 0.000 0.884 146 S HN 0.817 nan 8.310 nan 0.000 0.506 147 H N 4.241 123.315 119.070 0.007 0.000 2.489 147 H HA 0.014 4.570 4.556 -0.000 0.000 0.293 147 H C 1.428 176.723 175.328 -0.055 0.000 1.066 147 H CA 2.000 58.018 56.048 -0.050 0.000 1.305 147 H CB -0.314 29.402 29.762 -0.075 0.000 1.386 147 H HN 0.591 nan 8.280 nan 0.000 0.551 148 N N 0.562 118.783 118.700 -0.798 0.000 2.223 148 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 148 N C 1.768 177.157 175.510 -0.202 0.000 1.016 148 N CA 1.508 54.241 53.050 -0.529 0.000 0.863 148 N CB -0.057 38.184 38.487 -0.410 0.000 0.983 148 N HN 0.396 nan 8.380 nan 0.000 0.429 149 V N 0.268 120.101 119.914 -0.134 0.000 2.725 149 V HA -0.027 4.093 4.120 -0.000 0.000 0.247 149 V C 2.414 178.449 176.094 -0.098 0.000 1.058 149 V CA 0.557 62.813 62.300 -0.073 0.000 1.080 149 V CB -0.281 31.536 31.823 -0.010 0.000 0.713 149 V HN -0.018 nan 8.190 nan 0.000 0.465 150 V N 0.554 120.406 119.914 -0.103 0.000 2.223 150 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 150 V C 2.298 178.314 176.094 -0.131 0.000 1.045 150 V CA 2.130 64.325 62.300 -0.176 0.000 1.000 150 V CB -0.642 31.034 31.823 -0.245 0.000 0.635 150 V HN 0.444 nan 8.190 nan 0.000 0.445 151 L N 0.403 121.578 121.223 -0.081 0.000 2.450 151 L HA 0.030 4.370 4.340 -0.000 0.000 0.224 151 L C 1.346 178.204 176.870 -0.021 0.000 1.149 151 L CA 0.443 55.265 54.840 -0.030 0.000 0.816 151 L CB -0.715 41.349 42.059 0.007 0.000 0.932 151 L HN 0.299 nan 8.230 nan 0.000 0.449 152 A N 1.615 124.406 122.820 -0.048 0.000 2.450 152 A HA 0.245 4.565 4.320 -0.000 0.000 0.255 152 A C 0.459 178.019 177.584 -0.039 0.000 1.096 152 A CA -0.609 51.405 52.037 -0.039 0.000 0.778 152 A CB -0.017 18.953 19.000 -0.050 0.000 1.031 152 A HN 0.404 nan 8.150 nan 0.000 0.494 153 N N 0.000 118.687 118.700 -0.022 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 153 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667