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 1m55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 A N 1.448 124.327 122.820 0.099 0.000 2.511 2 A HA 0.524 4.883 4.320 0.064 0.000 0.242 2 A C 0.226 177.771 177.584 -0.065 0.000 1.069 2 A CA 0.298 52.324 52.037 -0.020 0.000 0.763 2 A CB -0.290 18.702 19.000 -0.014 0.000 1.001 2 A HN 0.693 nan 8.150 nan 0.000 0.498 3 T N -0.196 114.190 114.554 -0.280 0.000 2.867 3 T HA 0.752 5.141 4.350 0.064 0.000 0.282 3 T C -0.560 173.813 174.700 -0.544 0.000 1.000 3 T CA -0.370 61.594 62.100 -0.226 0.000 1.042 3 T CB 0.608 69.374 68.868 -0.170 0.000 0.973 3 T HN 0.338 nan 8.240 nan 0.000 0.465 4 F N 0.071 119.953 119.950 -0.113 0.000 2.613 4 F HA 0.560 5.132 4.527 0.075 0.000 0.314 4 F C -0.517 175.203 175.800 -0.133 0.000 1.075 4 F CA -1.373 56.568 58.000 -0.098 0.000 0.945 4 F CB 1.683 40.678 39.000 -0.008 0.000 1.310 4 F HN 0.595 nan 8.300 nan 0.000 0.467 5 Y N 0.210 120.670 120.300 0.267 0.000 2.453 5 Y HA 0.464 5.053 4.550 0.065 0.000 0.326 5 Y C -0.166 175.820 175.900 0.143 0.000 1.186 5 Y CA -0.746 57.473 58.100 0.198 0.000 1.200 5 Y CB 1.724 40.369 38.460 0.310 0.000 1.247 5 Y HN 0.498 nan 8.280 nan 0.000 0.482 6 E N 1.573 121.938 120.200 0.276 0.000 2.224 6 E HA 0.553 4.942 4.350 0.064 0.000 0.265 6 E C -2.048 174.645 176.600 0.155 0.000 0.878 6 E CA -0.623 55.880 56.400 0.170 0.000 0.759 6 E CB 1.614 31.379 29.700 0.108 0.000 1.164 6 E HN 0.413 nan 8.360 nan 0.000 0.414 7 V N 6.230 126.208 119.914 0.107 0.000 2.444 7 V HA 0.400 4.559 4.120 0.064 0.000 0.294 7 V C -0.076 176.011 176.094 -0.011 0.000 1.022 7 V CA -0.664 61.681 62.300 0.075 0.000 0.850 7 V CB 1.503 33.427 31.823 0.168 0.000 0.992 7 V HN 0.692 nan 8.190 nan 0.000 0.426 8 I N 5.009 125.572 120.570 -0.011 0.000 2.315 8 I HA 0.419 4.628 4.170 0.064 0.000 0.291 8 I C -0.524 175.580 176.117 -0.022 0.000 1.006 8 I CA -0.615 60.657 61.300 -0.047 0.000 1.265 8 I CB 1.791 39.730 38.000 -0.102 0.000 1.387 8 I HN 0.284 nan 8.210 nan 0.000 0.475 9 V N 7.225 127.155 119.914 0.027 0.000 2.357 9 V HA 0.369 4.528 4.120 0.064 0.000 0.284 9 V C 0.236 176.473 176.094 0.238 0.000 1.018 9 V CA -0.766 61.595 62.300 0.101 0.000 0.841 9 V CB 1.348 33.231 31.823 0.101 0.000 0.991 9 V HN 0.660 nan 8.190 nan 0.000 0.437 10 R N 3.098 123.742 120.500 0.239 0.000 2.298 10 R HA 0.427 4.806 4.340 0.064 0.000 0.310 10 R C -0.670 175.829 176.300 0.332 0.000 1.068 10 R CA -0.410 55.828 56.100 0.230 0.000 0.957 10 R CB 1.279 31.520 30.300 -0.099 0.000 1.003 10 R HN 0.546 nan 8.270 nan 0.000 0.454 11 V N 6.782 126.941 119.914 0.409 0.000 2.389 11 V HA 0.158 4.317 4.120 0.064 0.000 0.264 11 V C -1.968 174.308 176.094 0.305 0.000 1.049 11 V CA -1.729 60.816 62.300 0.408 0.000 0.932 11 V CB 0.872 32.992 31.823 0.495 0.000 1.011 11 V HN 0.644 nan 8.190 nan 0.000 0.475 12 P HA 0.389 nan 4.420 nan 0.000 0.280 12 P C -0.193 177.294 177.300 0.312 0.000 1.244 12 P CA -0.158 62.824 63.100 -0.197 0.000 0.784 12 P CB 0.586 31.814 31.700 -0.787 0.000 0.913 13 F N -0.860 119.332 119.950 0.403 0.000 2.885 13 F HA 0.338 4.903 4.527 0.064 0.000 0.389 13 F C -0.208 175.785 175.800 0.322 0.000 0.904 13 F CA -0.326 57.934 58.000 0.434 0.000 1.047 13 F CB -0.128 39.032 39.000 0.268 0.000 1.113 13 F HN 0.078 nan 8.300 nan 0.000 0.579 14 D N 3.120 123.202 120.400 -0.530 0.000 2.325 14 D HA 0.166 4.845 4.640 0.064 0.000 0.251 14 D C 1.662 177.789 176.300 -0.287 0.000 1.196 14 D CA 0.502 54.182 54.000 -0.533 0.000 0.866 14 D CB 2.212 42.340 40.800 -1.121 0.000 1.101 14 D HN 0.238 nan 8.370 nan 0.000 0.476 15 V N 1.904 121.761 119.914 -0.096 0.000 2.720 15 V HA -0.122 4.037 4.120 0.064 0.000 0.256 15 V C 1.693 177.717 176.094 -0.116 0.000 1.082 15 V CA 1.422 63.673 62.300 -0.080 0.000 1.101 15 V CB -0.329 31.506 31.823 0.018 0.000 0.693 15 V HN 0.570 nan 8.190 nan 0.000 0.479 16 E N -0.128 119.985 120.200 -0.146 0.000 2.079 16 E HA -0.101 4.287 4.350 0.064 0.000 0.191 16 E C 2.219 178.719 176.600 -0.167 0.000 0.961 16 E CA 0.668 56.990 56.400 -0.129 0.000 0.823 16 E CB 0.078 29.716 29.700 -0.104 0.000 0.789 16 E HN 0.605 nan 8.360 nan 0.000 0.459 17 E N -0.279 119.756 120.200 -0.275 0.000 2.158 17 E HA -0.095 4.294 4.350 0.064 0.000 0.191 17 E C 1.607 178.096 176.600 -0.186 0.000 0.982 17 E CA 1.040 57.270 56.400 -0.282 0.000 0.823 17 E CB 0.063 29.496 29.700 -0.444 0.000 0.766 17 E HN 0.546 nan 8.360 nan 0.000 0.468 18 H N -1.307 117.618 119.070 -0.242 0.000 2.501 18 H HA 0.285 4.880 4.556 0.065 0.000 0.281 18 H C 0.767 175.882 175.328 -0.356 0.000 0.988 18 H CA -0.029 55.835 56.048 -0.307 0.000 1.232 18 H CB 0.952 30.482 29.762 -0.388 0.000 1.455 18 H HN -0.125 nan 8.280 nan 0.000 0.501 19 L N 3.151 124.248 121.223 -0.210 0.000 2.999 19 L HA 0.290 4.669 4.340 0.064 0.000 0.263 19 L C -2.542 174.222 176.870 -0.177 0.000 1.320 19 L CA -1.647 53.032 54.840 -0.268 0.000 0.913 19 L CB 0.801 42.616 42.059 -0.407 0.000 1.296 19 L HN -0.018 nan 8.230 nan 0.000 0.546 20 P HA 0.060 nan 4.420 nan 0.000 0.265 20 P C 0.946 178.203 177.300 -0.072 0.000 1.193 20 P CA 1.124 64.171 63.100 -0.088 0.000 0.765 20 P CB 1.353 33.009 31.700 -0.074 0.000 0.823 21 G N 2.622 111.394 108.800 -0.046 0.000 2.194 21 G HA2 -0.252 3.747 3.960 0.064 0.000 0.236 21 G HA3 -0.252 3.747 3.960 0.064 0.000 0.236 21 G C 0.141 175.029 174.900 -0.019 0.000 0.987 21 G CA -0.105 44.978 45.100 -0.029 0.000 0.635 21 G HN 0.588 nan 8.290 nan 0.000 0.520 22 I N 2.433 122.983 120.570 -0.034 0.000 2.779 22 I HA 0.483 4.692 4.170 0.064 0.000 0.285 22 I C 1.387 177.533 176.117 0.047 0.000 1.134 22 I CA 0.334 61.628 61.300 -0.009 0.000 1.398 22 I CB 0.982 38.930 38.000 -0.086 0.000 1.404 22 I HN 0.466 nan 8.210 nan 0.000 0.587 23 S N 3.626 119.376 115.700 0.083 0.000 2.655 23 S HA 0.160 4.669 4.470 0.064 0.000 0.265 23 S C 0.693 175.379 174.600 0.143 0.000 1.240 23 S CA -0.486 57.771 58.200 0.094 0.000 0.986 23 S CB 1.107 64.355 63.200 0.079 0.000 0.985 23 S HN 0.667 nan 8.310 nan 0.000 0.562 24 D N 1.155 121.624 120.400 0.115 0.000 2.221 24 D HA -0.095 4.584 4.640 0.064 0.000 0.204 24 D C 2.223 178.615 176.300 0.154 0.000 0.982 24 D CA 1.708 55.782 54.000 0.123 0.000 0.857 24 D CB -0.674 40.175 40.800 0.082 0.000 0.934 24 D HN 0.698 nan 8.370 nan 0.000 0.475 25 S N -0.267 115.524 115.700 0.151 0.000 2.419 25 S HA -0.223 4.286 4.470 0.064 0.000 0.235 25 S C 1.960 176.710 174.600 0.251 0.000 1.019 25 S CA 0.493 58.786 58.200 0.156 0.000 0.982 25 S CB -0.736 62.529 63.200 0.108 0.000 0.789 25 S HN 0.301 nan 8.310 nan 0.000 0.490 26 F N 2.509 122.567 119.950 0.180 0.000 2.084 26 F HA 0.001 4.566 4.527 0.063 0.000 0.296 26 F C 2.314 178.260 175.800 0.244 0.000 1.111 26 F CA 1.421 59.592 58.000 0.285 0.000 1.224 26 F CB -0.624 38.526 39.000 0.251 0.000 0.991 26 F HN 0.068 nan 8.300 nan 0.000 0.471 27 V N 0.710 120.758 119.914 0.223 0.000 2.332 27 V HA -0.313 3.846 4.120 0.064 0.000 0.248 27 V C 2.068 178.160 176.094 -0.003 0.000 1.055 27 V CA 2.228 64.570 62.300 0.070 0.000 1.038 27 V CB -0.765 31.142 31.823 0.140 0.000 0.651 27 V HN 0.317 nan 8.190 nan 0.000 0.450 28 D N -1.207 119.232 120.400 0.065 0.000 2.117 28 D HA -0.211 4.467 4.640 0.064 0.000 0.197 28 D C 1.673 178.014 176.300 0.070 0.000 0.987 28 D CA 1.431 55.466 54.000 0.059 0.000 0.829 28 D CB -0.301 40.547 40.800 0.080 0.000 0.961 28 D HN 0.661 nan 8.370 nan 0.000 0.460 29 W N 2.274 123.500 121.300 -0.122 0.000 2.353 29 W HA -0.207 4.490 4.660 0.062 0.000 0.319 29 W C 2.236 178.643 176.519 -0.187 0.000 1.207 29 W CA 2.377 59.630 57.345 -0.153 0.000 1.291 29 W CB -0.878 28.477 29.460 -0.174 0.000 1.159 29 W HN -0.074 nan 8.180 nan 0.000 0.478 30 V N -0.891 118.634 119.914 -0.648 0.000 2.594 30 V HA -0.201 3.957 4.120 0.064 0.000 0.253 30 V C 1.737 177.596 176.094 -0.392 0.000 1.069 30 V CA 2.637 64.463 62.300 -0.789 0.000 1.082 30 V CB -1.516 29.811 31.823 -0.828 0.000 0.680 30 V HN 0.221 nan 8.190 nan 0.000 0.469 31 T N 0.984 115.399 114.554 -0.232 0.000 2.942 31 T HA 0.138 4.527 4.350 0.064 0.000 0.265 31 T C 1.728 176.374 174.700 -0.090 0.000 1.062 31 T CA 1.342 63.367 62.100 -0.125 0.000 1.139 31 T CB -0.295 68.534 68.868 -0.064 0.000 0.883 31 T HN 0.687 nan 8.240 nan 0.000 0.468 32 G N 0.443 109.195 108.800 -0.079 0.000 2.880 32 G HA2 0.050 4.048 3.960 0.064 0.000 0.209 32 G HA3 0.050 4.048 3.960 0.064 0.000 0.209 32 G C 0.601 175.468 174.900 -0.055 0.000 1.157 32 G CA -0.192 44.883 45.100 -0.042 0.000 0.779 32 G HN 0.350 nan 8.290 nan 0.000 0.539 33 Q N 1.281 121.020 119.800 -0.101 0.000 2.295 33 Q HA 0.311 4.689 4.340 0.064 0.000 0.259 33 Q C -0.339 175.605 176.000 -0.093 0.000 0.976 33 Q CA -0.189 55.538 55.803 -0.127 0.000 0.923 33 Q CB 0.439 29.069 28.738 -0.179 0.000 1.185 33 Q HN 0.021 nan 8.270 nan 0.000 0.410 34 I N 4.828 125.316 120.570 -0.137 0.000 2.353 34 I HA 0.274 4.482 4.170 0.064 0.000 0.293 34 I C -0.458 175.561 176.117 -0.164 0.000 0.992 34 I CA -0.519 60.742 61.300 -0.065 0.000 1.268 34 I CB 0.458 38.431 38.000 -0.046 0.000 1.387 34 I HN 0.718 nan 8.210 nan 0.000 0.478 35 W N 4.740 125.991 121.300 -0.082 0.000 2.570 35 W HA 0.508 5.205 4.660 0.061 0.000 0.337 35 W C 0.056 176.579 176.519 0.007 0.000 1.067 35 W CA -0.357 56.936 57.345 -0.086 0.000 1.229 35 W CB 1.348 30.677 29.460 -0.219 0.000 1.355 35 W HN 0.370 nan 8.180 nan 0.000 0.555 36 E N 2.016 122.396 120.200 0.300 0.000 2.293 36 E HA 0.410 4.798 4.350 0.064 0.000 0.270 36 E C -1.113 175.715 176.600 0.380 0.000 0.879 36 E CA -1.066 55.488 56.400 0.256 0.000 0.756 36 E CB 2.200 31.985 29.700 0.141 0.000 1.208 36 E HN 0.204 nan 8.360 nan 0.000 0.428 37 L N 3.207 124.608 121.223 0.295 0.000 2.380 37 L HA 0.312 4.691 4.340 0.064 0.000 0.273 37 L C -2.038 174.921 176.870 0.148 0.000 1.138 37 L CA -1.695 53.287 54.840 0.237 0.000 0.832 37 L CB -0.046 42.074 42.059 0.102 0.000 1.124 37 L HN 0.242 nan 8.230 nan 0.000 0.454 38 P HA 0.145 nan 4.420 nan 0.000 0.272 38 P C -2.061 175.257 177.300 0.030 0.000 1.230 38 P CA -1.065 62.080 63.100 0.076 0.000 0.788 38 P CB 0.173 31.904 31.700 0.053 0.000 0.949 39 P HA -0.167 nan 4.420 nan 0.000 0.216 39 P C 0.666 177.965 177.300 -0.002 0.000 1.150 39 P CA 1.459 64.568 63.100 0.016 0.000 0.843 39 P CB -0.024 31.688 31.700 0.020 0.000 0.787 40 E N -0.975 119.219 120.200 -0.009 0.000 2.502 40 E HA 0.046 4.434 4.350 0.064 0.000 0.194 40 E C 0.579 177.148 176.600 -0.053 0.000 1.062 40 E CA -0.037 56.348 56.400 -0.024 0.000 0.867 40 E CB -0.016 29.673 29.700 -0.018 0.000 0.888 40 E HN 0.115 nan 8.360 nan 0.000 0.510 41 S N 1.416 117.073 115.700 -0.070 0.000 2.585 41 S HA 0.079 4.587 4.470 0.064 0.000 0.277 41 S C 0.063 174.611 174.600 -0.087 0.000 1.241 41 S CA -0.711 57.418 58.200 -0.119 0.000 1.041 41 S CB 0.816 63.904 63.200 -0.187 0.000 0.987 41 S HN 0.176 nan 8.310 nan 0.000 0.512 42 D N 3.275 123.615 120.400 -0.098 0.000 2.535 42 D HA 0.188 4.867 4.640 0.064 0.000 0.229 42 D C 0.207 176.460 176.300 -0.078 0.000 1.238 42 D CA -0.244 53.713 54.000 -0.071 0.000 0.824 42 D CB -0.452 40.313 40.800 -0.059 0.000 1.045 42 D HN 0.375 nan 8.370 nan 0.000 0.500 43 L N 0.404 121.562 121.223 -0.108 0.000 2.464 43 L HA 0.214 4.592 4.340 0.064 0.000 0.264 43 L C 0.693 177.532 176.870 -0.051 0.000 1.199 43 L CA -0.576 54.202 54.840 -0.102 0.000 0.818 43 L CB 0.379 42.339 42.059 -0.164 0.000 1.102 43 L HN -0.032 nan 8.230 nan 0.000 0.473 44 N N 1.564 120.242 118.700 -0.036 0.000 2.462 44 N HA 0.069 4.848 4.740 0.064 0.000 0.242 44 N C 0.405 175.922 175.510 0.013 0.000 1.010 44 N CA -0.290 52.753 53.050 -0.011 0.000 0.939 44 N CB 1.107 39.584 38.487 -0.016 0.000 1.127 44 N HN 0.516 nan 8.380 nan 0.000 0.509 45 L N 3.941 125.187 121.223 0.039 0.000 2.187 45 L HA -0.119 4.259 4.340 0.064 0.000 0.213 45 L C 2.214 179.116 176.870 0.053 0.000 1.100 45 L CA 2.026 56.912 54.840 0.077 0.000 0.765 45 L CB -0.931 41.189 42.059 0.102 0.000 0.904 45 L HN 0.791 nan 8.230 nan 0.000 0.437 46 T N -3.654 110.918 114.554 0.031 0.000 2.929 46 T HA -0.168 4.220 4.350 0.064 0.000 0.271 46 T C 1.718 176.426 174.700 0.012 0.000 1.085 46 T CA 1.346 63.458 62.100 0.020 0.000 1.125 46 T CB -0.554 68.322 68.868 0.012 0.000 0.874 46 T HN 0.403 nan 8.240 nan 0.000 0.494 47 L N 0.896 122.125 121.223 0.010 0.000 2.592 47 L HA 0.301 4.679 4.340 0.064 0.000 0.227 47 L C 0.219 177.094 176.870 0.008 0.000 1.127 47 L CA -0.262 54.578 54.840 0.000 0.000 0.884 47 L CB 0.193 42.243 42.059 -0.016 0.000 1.065 47 L HN 0.154 nan 8.230 nan 0.000 0.457 48 V N 0.871 120.800 119.914 0.025 0.000 2.432 48 V HA 0.127 4.286 4.120 0.064 0.000 0.275 48 V C 0.247 176.332 176.094 -0.015 0.000 1.043 48 V CA -0.624 61.693 62.300 0.029 0.000 0.925 48 V CB 1.381 33.257 31.823 0.088 0.000 0.985 48 V HN 0.093 nan 8.190 nan 0.000 0.466 49 E N 4.819 125.005 120.200 -0.022 0.000 1.941 49 E HA 0.167 4.555 4.350 0.064 0.000 0.275 49 E C 0.791 177.265 176.600 -0.209 0.000 1.113 49 E CA -0.060 56.281 56.400 -0.098 0.000 0.878 49 E CB 1.049 30.691 29.700 -0.097 0.000 1.070 49 E HN 0.634 nan 8.360 nan 0.000 0.399 50 Q N 1.809 121.490 119.800 -0.198 0.000 2.096 50 Q HA -0.153 4.226 4.340 0.064 0.000 0.204 50 Q C -0.742 175.096 176.000 -0.271 0.000 0.982 50 Q CA 1.529 57.182 55.803 -0.250 0.000 0.850 50 Q CB -0.685 28.024 28.738 -0.048 0.000 0.901 50 Q HN 0.328 nan 8.270 nan 0.000 0.422 51 P HA -0.162 nan 4.420 nan 0.000 0.216 51 P C 0.917 177.967 177.300 -0.418 0.000 1.153 51 P CA 1.286 64.186 63.100 -0.333 0.000 0.848 51 P CB 0.079 31.606 31.700 -0.289 0.000 0.787 52 Q N -1.075 118.423 119.800 -0.505 0.000 2.119 52 Q HA -0.108 4.271 4.340 0.064 0.000 0.201 52 Q C 2.025 177.784 176.000 -0.402 0.000 0.972 52 Q CA 0.978 56.472 55.803 -0.514 0.000 0.847 52 Q CB -1.252 26.888 28.738 -0.997 0.000 0.903 52 Q HN 0.132 nan 8.270 nan 0.000 0.433 53 L N 0.014 120.995 121.223 -0.404 0.000 2.083 53 L HA -0.150 4.228 4.340 0.064 0.000 0.209 53 L C 1.790 178.314 176.870 -0.577 0.000 1.083 53 L CA 1.942 56.379 54.840 -0.672 0.000 0.752 53 L CB -0.913 40.555 42.059 -0.985 0.000 0.899 53 L HN 0.177 nan 8.230 nan 0.000 0.433 54 T N -1.038 113.311 114.554 -0.342 0.000 2.708 54 T HA -0.162 4.227 4.350 0.064 0.000 0.266 54 T C 1.950 176.459 174.700 -0.318 0.000 1.037 54 T CA 1.752 63.773 62.100 -0.131 0.000 1.146 54 T CB -0.368 68.275 68.868 -0.375 0.000 0.865 54 T HN 0.229 nan 8.240 nan 0.000 0.435 55 V N 1.681 121.343 119.914 -0.420 0.000 2.358 55 V HA -0.128 4.030 4.120 0.064 0.000 0.246 55 V C 2.897 178.944 176.094 -0.080 0.000 1.047 55 V CA 1.562 63.759 62.300 -0.171 0.000 1.035 55 V CB -1.275 30.592 31.823 0.073 0.000 0.658 55 V HN 0.516 nan 8.190 nan 0.000 0.452 56 A N 0.288 122.920 122.820 -0.312 0.000 1.883 56 A HA -0.336 4.023 4.320 0.064 0.000 0.217 56 A C 2.056 179.425 177.584 -0.357 0.000 1.186 56 A CA 2.408 54.170 52.037 -0.458 0.000 0.624 56 A CB -0.784 17.438 19.000 -1.297 0.000 0.822 56 A HN 0.593 nan 8.150 nan 0.000 0.444 57 D N -1.236 119.005 120.400 -0.264 0.000 2.144 57 D HA -0.166 4.512 4.640 0.064 0.000 0.199 57 D C 2.122 178.292 176.300 -0.215 0.000 0.984 57 D CA 1.339 55.175 54.000 -0.274 0.000 0.834 57 D CB -0.041 40.876 40.800 0.195 0.000 0.955 57 D HN 0.269 nan 8.370 nan 0.000 0.465 58 R N 0.274 120.764 120.500 -0.016 0.000 2.075 58 R HA 0.045 4.424 4.340 0.064 0.000 0.232 58 R C 2.239 178.492 176.300 -0.079 0.000 1.126 58 R CA 1.089 57.203 56.100 0.022 0.000 0.963 58 R CB -0.723 29.742 30.300 0.274 0.000 0.858 58 R HN 0.305 nan 8.270 nan 0.000 0.435 59 I N 0.193 120.736 120.570 -0.045 0.000 2.179 59 I HA -0.302 3.907 4.170 0.064 0.000 0.242 59 I C 2.657 178.714 176.117 -0.100 0.000 1.088 59 I CA 1.603 62.906 61.300 0.006 0.000 1.357 59 I CB -0.397 37.673 38.000 0.117 0.000 1.051 59 I HN 0.254 nan 8.210 nan 0.000 0.409 60 R N 1.318 121.643 120.500 -0.291 0.000 2.080 60 R HA -0.210 4.169 4.340 0.064 0.000 0.236 60 R C 2.487 178.502 176.300 -0.475 0.000 1.137 60 R CA 1.788 57.611 56.100 -0.461 0.000 0.943 60 R CB -0.180 29.619 30.300 -0.835 0.000 0.846 60 R HN 0.284 nan 8.270 nan 0.000 0.431 61 R N -0.211 119.960 120.500 -0.547 0.000 2.073 61 R HA -0.083 4.296 4.340 0.064 0.000 0.234 61 R C 2.377 178.123 176.300 -0.924 0.000 1.134 61 R CA 1.606 57.209 56.100 -0.828 0.000 0.952 61 R CB -0.412 29.488 30.300 -0.667 0.000 0.850 61 R HN 0.119 nan 8.270 nan 0.000 0.433 62 V N 0.861 120.510 119.914 -0.442 0.000 2.343 62 V HA -0.260 3.899 4.120 0.064 0.000 0.247 62 V C 1.934 177.970 176.094 -0.097 0.000 1.051 62 V CA 1.798 63.964 62.300 -0.223 0.000 1.036 62 V CB -0.544 31.230 31.823 -0.081 0.000 0.654 62 V HN 0.233 nan 8.190 nan 0.000 0.451 63 F N 0.241 120.079 119.950 -0.187 0.000 2.075 63 F HA -0.198 4.364 4.527 0.058 0.000 0.297 63 F C 2.124 177.908 175.800 -0.026 0.000 1.113 63 F CA 1.811 59.773 58.000 -0.063 0.000 1.218 63 F CB -0.121 38.829 39.000 -0.082 0.000 0.984 63 F HN 0.016 nan 8.300 nan 0.000 0.472 64 L N -0.838 120.466 121.223 0.135 0.000 2.046 64 L HA -0.276 4.102 4.340 0.064 0.000 0.208 64 L C 2.412 179.417 176.870 0.224 0.000 1.077 64 L CA 1.553 56.451 54.840 0.097 0.000 0.747 64 L CB -1.074 40.844 42.059 -0.235 0.000 0.896 64 L HN 0.276 nan 8.230 nan 0.000 0.432 65 Y N -0.395 119.920 120.300 0.024 0.000 2.224 65 Y HA -0.268 4.317 4.550 0.059 0.000 0.289 65 Y C 2.709 178.574 175.900 -0.058 0.000 1.146 65 Y CA 0.463 58.556 58.100 -0.011 0.000 1.182 65 Y CB -0.026 38.410 38.460 -0.040 0.000 0.983 65 Y HN 0.168 nan 8.280 nan 0.000 0.524 66 E N 0.259 120.494 120.200 0.058 0.000 2.106 66 E HA -0.203 4.185 4.350 0.064 0.000 0.192 66 E C 1.931 178.429 176.600 -0.170 0.000 0.984 66 E CA 1.071 57.386 56.400 -0.140 0.000 0.806 66 E CB -0.469 29.153 29.700 -0.130 0.000 0.750 66 E HN 0.485 nan 8.360 nan 0.000 0.458 67 W N 1.425 122.643 121.300 -0.136 0.000 2.358 67 W HA -0.148 4.537 4.660 0.042 0.000 0.303 67 W C 1.315 177.848 176.519 0.024 0.000 1.208 67 W CA 1.801 59.155 57.345 0.015 0.000 1.274 67 W CB -0.614 28.893 29.460 0.080 0.000 1.138 67 W HN 0.167 nan 8.180 nan 0.000 0.515 68 N N 0.390 119.273 118.700 0.304 0.000 2.205 68 N HA -0.236 4.543 4.740 0.064 0.000 0.186 68 N C 1.909 177.404 175.510 -0.024 0.000 1.015 68 N CA 1.398 54.565 53.050 0.195 0.000 0.862 68 N CB -0.412 38.184 38.487 0.182 0.000 0.986 68 N HN 0.137 nan 8.380 nan 0.000 0.429 69 K N 0.943 121.218 120.400 -0.209 0.000 2.057 69 K HA -0.135 4.224 4.320 0.064 0.000 0.207 69 K C 1.427 177.767 176.600 -0.433 0.000 1.049 69 K CA 1.271 57.326 56.287 -0.387 0.000 0.931 69 K CB -0.086 32.035 32.500 -0.632 0.000 0.714 69 K HN 0.155 nan 8.250 nan 0.000 0.440 70 F N 0.596 120.337 119.950 -0.348 0.000 2.187 70 F HA -0.113 4.449 4.527 0.058 0.000 0.295 70 F C 2.680 178.288 175.800 -0.319 0.000 1.091 70 F CA 0.898 58.573 58.000 -0.541 0.000 1.308 70 F CB -0.131 38.209 39.000 -1.100 0.000 1.030 70 F HN 0.144 nan 8.300 nan 0.000 0.487 71 S N -0.243 115.424 115.700 -0.056 0.000 2.496 71 S HA -0.045 4.464 4.470 0.064 0.000 0.224 71 S C 0.848 175.493 174.600 0.073 0.000 0.996 71 S CA 0.129 58.362 58.200 0.055 0.000 0.927 71 S CB -0.488 62.839 63.200 0.212 0.000 0.774 71 S HN 0.354 nan 8.310 nan 0.000 0.524 72 K N 1.233 121.653 120.400 0.034 0.000 3.096 72 K HA -0.221 4.138 4.320 0.064 0.000 0.266 72 K C -0.216 176.420 176.600 0.060 0.000 1.043 72 K CA 1.056 57.359 56.287 0.026 0.000 0.758 72 K CB -1.952 30.558 32.500 0.017 0.000 1.260 72 K HN 0.951 nan 8.250 nan 0.000 0.481 73 Q N -2.039 117.821 119.800 0.099 0.000 2.756 73 Q HA 0.368 4.746 4.340 0.064 0.000 0.295 73 Q C -1.263 174.836 176.000 0.164 0.000 0.903 73 Q CA -1.242 54.631 55.803 0.117 0.000 0.768 73 Q CB 0.950 29.763 28.738 0.126 0.000 1.472 73 Q HN 0.036 nan 8.270 nan 0.000 0.416 74 E N 0.973 121.268 120.200 0.158 0.000 1.856 74 E HA 0.235 4.623 4.350 0.064 0.000 0.263 74 E C -1.022 175.729 176.600 0.252 0.000 1.137 74 E CA 0.040 56.562 56.400 0.203 0.000 1.007 74 E CB 0.140 29.941 29.700 0.167 0.000 1.117 74 E HN 0.521 nan 8.360 nan 0.000 0.438 75 S N 4.113 120.004 115.700 0.319 0.000 2.558 75 S HA 0.024 4.532 4.470 0.064 0.000 0.291 75 S C 0.195 175.010 174.600 0.359 0.000 1.306 75 S CA -0.238 58.165 58.200 0.338 0.000 1.056 75 S CB 0.400 63.862 63.200 0.436 0.000 0.836 75 S HN 0.338 nan 8.310 nan 0.000 0.504 76 K N 2.251 122.819 120.400 0.280 0.000 2.295 76 K HA 0.432 4.791 4.320 0.064 0.000 0.270 76 K C -0.232 176.627 176.600 0.431 0.000 1.011 76 K CA 0.041 56.488 56.287 0.266 0.000 0.953 76 K CB 0.267 32.909 32.500 0.237 0.000 0.956 76 K HN 0.607 nan 8.250 nan 0.000 0.477 77 F N -0.459 119.678 119.950 0.312 0.000 2.686 77 F HA 0.647 5.209 4.527 0.057 0.000 0.311 77 F C -1.595 174.353 175.800 0.248 0.000 1.128 77 F CA -1.637 56.516 58.000 0.255 0.000 0.946 77 F CB 1.133 40.196 39.000 0.104 0.000 1.336 77 F HN 0.291 nan 8.300 nan 0.000 0.457 78 F N 2.458 122.553 119.950 0.242 0.000 2.671 78 F HA 0.726 5.288 4.527 0.058 0.000 0.332 78 F C -1.995 173.953 175.800 0.246 0.000 1.189 78 F CA -0.785 57.299 58.000 0.139 0.000 0.988 78 F CB 1.723 40.641 39.000 -0.136 0.000 1.258 78 F HN 0.525 nan 8.300 nan 0.000 0.471 79 V N 5.934 125.855 119.914 0.012 0.000 2.448 79 V HA 0.462 4.621 4.120 0.064 0.000 0.295 79 V C -0.777 175.394 176.094 0.129 0.000 1.025 79 V CA -0.606 61.788 62.300 0.158 0.000 0.859 79 V CB 1.670 33.602 31.823 0.182 0.000 0.988 79 V HN 0.746 nan 8.190 nan 0.000 0.431 80 Q N 3.865 123.804 119.800 0.232 0.000 2.330 80 Q HA 0.522 4.900 4.340 0.064 0.000 0.269 80 Q C -1.568 174.641 176.000 0.348 0.000 1.022 80 Q CA -0.555 55.375 55.803 0.211 0.000 0.796 80 Q CB 1.933 30.780 28.738 0.181 0.000 1.271 80 Q HN 0.747 nan 8.270 nan 0.000 0.450 81 F N 3.406 123.442 119.950 0.143 0.000 2.411 81 F HA 0.410 4.975 4.527 0.064 0.000 0.350 81 F C -0.410 175.385 175.800 -0.008 0.000 1.114 81 F CA -0.212 57.861 58.000 0.122 0.000 1.135 81 F CB 0.805 39.922 39.000 0.194 0.000 1.120 81 F HN 0.572 nan 8.300 nan 0.000 0.495 82 E N 4.445 124.322 120.200 -0.539 0.000 2.369 82 E HA 0.219 4.608 4.350 0.064 0.000 0.270 82 E C -1.444 174.698 176.600 -0.762 0.000 0.909 82 E CA -1.312 54.717 56.400 -0.620 0.000 0.775 82 E CB 2.375 31.798 29.700 -0.461 0.000 1.270 82 E HN 0.427 nan 8.360 nan 0.000 0.445 83 K N 1.476 121.528 120.400 -0.580 0.000 2.354 83 K HA 0.351 4.710 4.320 0.064 0.000 0.257 83 K C -0.169 176.204 176.600 -0.379 0.000 1.062 83 K CA -0.301 55.553 56.287 -0.722 0.000 0.971 83 K CB 0.476 32.568 32.500 -0.680 0.000 1.305 83 K HN 0.658 nan 8.250 nan 0.000 0.449 84 G N 0.811 109.521 108.800 -0.150 0.000 2.588 84 G HA2 -0.009 3.990 3.960 0.064 0.000 0.278 84 G HA3 -0.009 3.990 3.960 0.064 0.000 0.278 84 G C 0.887 175.747 174.900 -0.067 0.000 1.307 84 G CA -0.283 44.859 45.100 0.070 0.000 1.016 84 G HN 0.649 nan 8.290 nan 0.000 0.503 85 S N -1.043 114.641 115.700 -0.028 0.000 2.402 85 S HA -0.065 4.444 4.470 0.064 0.000 0.229 85 S C 1.659 176.201 174.600 -0.096 0.000 1.021 85 S CA 1.727 59.891 58.200 -0.061 0.000 0.974 85 S CB -0.053 63.127 63.200 -0.033 0.000 0.800 85 S HN 0.523 nan 8.310 nan 0.000 0.484 86 E N -0.569 119.570 120.200 -0.102 0.000 2.332 86 E HA 0.385 4.773 4.350 0.064 0.000 0.202 86 E C -0.666 175.654 176.600 -0.466 0.000 0.877 86 E CA 0.344 56.561 56.400 -0.306 0.000 0.979 86 E CB 0.394 29.881 29.700 -0.355 0.000 0.969 86 E HN 0.648 nan 8.360 nan 0.000 0.495 87 Y N -1.567 118.786 120.300 0.089 0.000 2.562 87 Y HA 0.446 5.035 4.550 0.065 0.000 0.345 87 Y C -0.744 175.298 175.900 0.237 0.000 1.045 87 Y CA -1.337 56.887 58.100 0.206 0.000 1.028 87 Y CB 1.082 39.663 38.460 0.200 0.000 1.297 87 Y HN -0.236 nan 8.280 nan 0.000 0.463 88 F N 3.573 123.801 119.950 0.462 0.000 2.412 88 F HA 0.321 4.886 4.527 0.063 0.000 0.348 88 F C 0.590 176.653 175.800 0.437 0.000 1.102 88 F CA 0.224 58.385 58.000 0.268 0.000 1.196 88 F CB 0.486 39.674 39.000 0.312 0.000 1.144 88 F HN 0.472 nan 8.300 nan 0.000 0.541 89 H N 2.039 121.346 119.070 0.394 0.000 3.017 89 H HA 0.569 5.163 4.556 0.064 0.000 0.346 89 H C -1.954 173.611 175.328 0.396 0.000 1.286 89 H CA -1.324 54.934 56.048 0.351 0.000 1.120 89 H CB 1.104 30.955 29.762 0.149 0.000 1.860 89 H HN 0.530 nan 8.280 nan 0.000 0.542 90 L N 2.073 123.502 121.223 0.344 0.000 2.313 90 L HA 0.289 4.668 4.340 0.064 0.000 0.283 90 L C -0.072 176.887 176.870 0.149 0.000 1.013 90 L CA -0.684 54.321 54.840 0.274 0.000 0.816 90 L CB 1.494 43.658 42.059 0.175 0.000 1.236 90 L HN 0.526 nan 8.230 nan 0.000 0.419 91 H N 2.473 121.674 119.070 0.219 0.000 2.761 91 H HA 0.197 4.791 4.556 0.063 0.000 0.284 91 H C -0.606 174.801 175.328 0.133 0.000 1.105 91 H CA -0.255 55.923 56.048 0.215 0.000 1.352 91 H CB 0.926 30.846 29.762 0.265 0.000 1.423 91 H HN 0.475 nan 8.280 nan 0.000 0.464 92 T N 6.253 120.856 114.554 0.082 0.000 2.910 92 T HA 0.276 4.664 4.350 0.064 0.000 0.323 92 T C 0.758 175.462 174.700 0.008 0.000 1.091 92 T CA -0.601 61.449 62.100 -0.083 0.000 0.960 92 T CB 0.283 68.844 68.868 -0.512 0.000 1.024 92 T HN 0.314 nan 8.240 nan 0.000 0.509 93 L N 3.984 125.280 121.223 0.121 0.000 2.257 93 L HA 0.619 4.998 4.340 0.064 0.000 0.290 93 L C -0.409 176.597 176.870 0.227 0.000 1.044 93 L CA -0.823 54.108 54.840 0.151 0.000 0.810 93 L CB 1.042 43.123 42.059 0.037 0.000 1.193 93 L HN 0.321 nan 8.230 nan 0.000 0.425 94 V N 2.609 122.648 119.914 0.209 0.000 2.656 94 V HA 0.223 4.381 4.120 0.064 0.000 0.307 94 V C -0.042 176.202 176.094 0.249 0.000 1.051 94 V CA -0.977 61.371 62.300 0.079 0.000 0.893 94 V CB 2.023 33.361 31.823 -0.808 0.000 0.999 94 V HN 0.827 nan 8.190 nan 0.000 0.426 95 E N 1.533 121.839 120.200 0.176 0.000 2.437 95 E HA 0.012 4.401 4.350 0.064 0.000 0.263 95 E C 0.950 177.611 176.600 0.103 0.000 1.030 95 E CA 0.387 56.666 56.400 -0.202 0.000 0.934 95 E CB 0.890 30.409 29.700 -0.301 0.000 0.943 95 E HN 0.849 nan 8.360 nan 0.000 0.444 96 T N 0.268 114.747 114.554 -0.126 0.000 2.995 96 T HA -0.092 4.297 4.350 0.064 0.000 0.269 96 T C 1.171 175.963 174.700 0.153 0.000 1.091 96 T CA 0.421 62.477 62.100 -0.074 0.000 1.128 96 T CB -0.091 68.496 68.868 -0.467 0.000 0.891 96 T HN 0.393 nan 8.240 nan 0.000 0.492 97 S N 0.995 116.751 115.700 0.094 0.000 2.784 97 S HA 0.319 4.828 4.470 0.064 0.000 0.322 97 S C 1.673 176.380 174.600 0.178 0.000 1.234 97 S CA 0.833 59.100 58.200 0.112 0.000 1.064 97 S CB -0.981 62.270 63.200 0.084 0.000 0.787 97 S HN 1.288 nan 8.310 nan 0.000 0.506 98 G N 4.000 112.880 108.800 0.133 0.000 2.179 98 G HA2 -0.195 3.804 3.960 0.064 0.000 0.260 98 G HA3 -0.195 3.804 3.960 0.064 0.000 0.260 98 G C 0.081 175.065 174.900 0.139 0.000 0.977 98 G CA 0.287 45.462 45.100 0.125 0.000 0.641 98 G HN 0.711 nan 8.290 nan 0.000 0.533 99 I N 2.309 122.993 120.570 0.189 0.000 2.411 99 I HA 0.411 4.620 4.170 0.064 0.000 0.284 99 I C 0.812 177.048 176.117 0.198 0.000 1.012 99 I CA -0.737 60.671 61.300 0.179 0.000 1.119 99 I CB 0.982 39.088 38.000 0.177 0.000 1.261 99 I HN 0.345 nan 8.210 nan 0.000 0.448 100 S N 3.307 119.037 115.700 0.050 0.000 2.580 100 S HA 0.146 4.654 4.470 0.064 0.000 0.274 100 S C 1.274 175.861 174.600 -0.021 0.000 1.329 100 S CA -0.226 57.996 58.200 0.037 0.000 1.036 100 S CB 1.768 64.949 63.200 -0.030 0.000 0.919 100 S HN 0.618 nan 8.310 nan 0.000 0.515 101 S N 2.474 118.214 115.700 0.067 0.000 2.383 101 S HA -0.191 4.317 4.470 0.064 0.000 0.229 101 S C 1.949 176.470 174.600 -0.131 0.000 1.030 101 S CA 1.797 59.991 58.200 -0.011 0.000 1.002 101 S CB -0.848 62.415 63.200 0.104 0.000 0.829 101 S HN 0.853 nan 8.310 nan 0.000 0.467 102 M N -0.326 119.203 119.600 -0.119 0.000 2.296 102 M HA 0.100 4.619 4.480 0.064 0.000 0.265 102 M C 1.858 178.013 176.300 -0.242 0.000 1.064 102 M CA 1.464 56.675 55.300 -0.148 0.000 1.109 102 M CB -0.292 32.243 32.600 -0.108 0.000 1.396 102 M HN 0.175 nan 8.290 nan 0.000 0.430 103 V N 0.565 120.267 119.914 -0.354 0.000 3.590 103 V HA -0.026 4.133 4.120 0.064 0.000 0.265 103 V C 2.044 177.669 176.094 -0.781 0.000 1.239 103 V CA 0.338 62.281 62.300 -0.596 0.000 1.117 103 V CB -0.002 31.358 31.823 -0.773 0.000 0.818 103 V HN 0.560 nan 8.190 nan 0.000 0.451 104 L N 1.478 122.359 121.223 -0.569 0.000 2.043 104 L HA -0.064 4.315 4.340 0.064 0.000 0.212 104 L C 2.310 178.971 176.870 -0.349 0.000 1.075 104 L CA 2.696 57.241 54.840 -0.490 0.000 0.752 104 L CB -1.216 40.542 42.059 -0.501 0.000 0.891 104 L HN 0.326 nan 8.230 nan 0.000 0.432 105 G N -1.079 107.549 108.800 -0.288 0.000 2.446 105 G HA2 -0.336 3.663 3.960 0.064 0.000 0.217 105 G HA3 -0.336 3.663 3.960 0.064 0.000 0.217 105 G C 1.827 176.612 174.900 -0.192 0.000 1.168 105 G CA 0.852 45.835 45.100 -0.195 0.000 0.771 105 G HN 0.413 nan 8.290 nan 0.000 0.551 106 R N -0.777 119.569 120.500 -0.256 0.000 2.081 106 R HA -0.032 4.347 4.340 0.064 0.000 0.235 106 R C 2.336 178.538 176.300 -0.163 0.000 1.131 106 R CA 1.163 57.142 56.100 -0.202 0.000 0.960 106 R CB -0.415 29.744 30.300 -0.235 0.000 0.856 106 R HN 0.591 nan 8.270 nan 0.000 0.436 107 Y N -0.390 119.616 120.300 -0.489 0.000 2.128 107 Y HA -0.249 4.338 4.550 0.063 0.000 0.284 107 Y C 2.426 178.083 175.900 -0.405 0.000 1.154 107 Y CA 0.798 58.424 58.100 -0.790 0.000 1.149 107 Y CB -0.028 37.764 38.460 -1.112 0.000 0.976 107 Y HN -0.067 nan 8.280 nan 0.000 0.505 108 V N -0.910 118.944 119.914 -0.101 0.000 2.490 108 V HA -0.300 3.859 4.120 0.064 0.000 0.250 108 V C 2.423 178.485 176.094 -0.053 0.000 1.061 108 V CA 1.926 64.201 62.300 -0.042 0.000 1.064 108 V CB -0.635 31.202 31.823 0.023 0.000 0.670 108 V HN 0.359 nan 8.190 nan 0.000 0.461 109 S N -0.776 114.886 115.700 -0.063 0.000 2.368 109 S HA -0.263 4.246 4.470 0.064 0.000 0.225 109 S C 2.036 176.632 174.600 -0.008 0.000 1.030 109 S CA 1.835 60.007 58.200 -0.047 0.000 0.999 109 S CB -0.168 63.003 63.200 -0.048 0.000 0.844 109 S HN 0.705 nan 8.310 nan 0.000 0.459 110 Q N 0.067 119.877 119.800 0.016 0.000 2.119 110 Q HA 0.005 4.383 4.340 0.064 0.000 0.201 110 Q C 2.190 178.236 176.000 0.077 0.000 0.972 110 Q CA 1.544 57.395 55.803 0.081 0.000 0.847 110 Q CB -0.237 28.614 28.738 0.189 0.000 0.903 110 Q HN 0.598 nan 8.270 nan 0.000 0.433 111 I N 0.334 120.931 120.570 0.044 0.000 2.226 111 I HA -0.290 3.919 4.170 0.064 0.000 0.245 111 I C 2.625 178.747 176.117 0.009 0.000 1.100 111 I CA 1.067 62.353 61.300 -0.023 0.000 1.374 111 I CB -0.304 37.560 38.000 -0.226 0.000 1.057 111 I HN 0.168 nan 8.210 nan 0.000 0.413 112 R N 1.416 121.907 120.500 -0.016 0.000 2.091 112 R HA -0.202 4.177 4.340 0.064 0.000 0.238 112 R C 2.385 178.765 176.300 0.134 0.000 1.136 112 R CA 1.757 57.842 56.100 -0.026 0.000 0.959 112 R CB -0.283 29.916 30.300 -0.168 0.000 0.856 112 R HN 0.350 nan 8.270 nan 0.000 0.437 113 A N 0.487 123.369 122.820 0.102 0.000 1.902 113 A HA -0.251 4.107 4.320 0.064 0.000 0.217 113 A C 2.073 179.734 177.584 0.129 0.000 1.181 113 A CA 1.680 53.792 52.037 0.125 0.000 0.623 113 A CB -0.597 18.453 19.000 0.083 0.000 0.818 113 A HN 0.503 nan 8.150 nan 0.000 0.443 114 Q N -0.008 119.850 119.800 0.097 0.000 2.119 114 Q HA -0.052 4.326 4.340 0.064 0.000 0.201 114 Q C 1.813 177.878 176.000 0.107 0.000 0.972 114 Q CA 1.629 57.476 55.803 0.073 0.000 0.847 114 Q CB -0.510 28.247 28.738 0.031 0.000 0.903 114 Q HN 0.652 nan 8.270 nan 0.000 0.433 115 L N -0.795 120.536 121.223 0.180 0.000 2.046 115 L HA -0.171 4.207 4.340 0.064 0.000 0.208 115 L C 2.292 179.363 176.870 0.335 0.000 1.077 115 L CA 0.969 55.969 54.840 0.267 0.000 0.747 115 L CB -0.568 41.779 42.059 0.479 0.000 0.896 115 L HN 0.131 nan 8.230 nan 0.000 0.432 116 V N -0.029 120.143 119.914 0.430 0.000 2.332 116 V HA -0.311 3.847 4.120 0.064 0.000 0.248 116 V C 2.493 178.721 176.094 0.224 0.000 1.055 116 V CA 1.837 64.384 62.300 0.412 0.000 1.038 116 V CB -0.521 31.498 31.823 0.327 0.000 0.651 116 V HN 0.433 nan 8.190 nan 0.000 0.450 117 K N -0.493 119.990 120.400 0.138 0.000 2.031 117 K HA -0.080 4.279 4.320 0.064 0.000 0.205 117 K C 2.069 178.677 176.600 0.014 0.000 1.049 117 K CA 1.365 57.693 56.287 0.067 0.000 0.939 117 K CB -0.325 32.204 32.500 0.048 0.000 0.717 117 K HN 0.327 nan 8.250 nan 0.000 0.438 118 V N 0.911 120.817 119.914 -0.013 0.000 2.346 118 V HA -0.158 4.001 4.120 0.064 0.000 0.244 118 V C 2.176 178.164 176.094 -0.176 0.000 1.037 118 V CA 1.371 63.622 62.300 -0.083 0.000 1.029 118 V CB -0.060 31.719 31.823 -0.073 0.000 0.663 118 V HN 0.056 nan 8.190 nan 0.000 0.454 119 V N -1.594 118.163 119.914 -0.262 0.000 2.725 119 V HA 0.062 4.221 4.120 0.064 0.000 0.247 119 V C 1.517 177.252 176.094 -0.598 0.000 1.058 119 V CA 1.284 63.270 62.300 -0.524 0.000 1.080 119 V CB -0.459 30.870 31.823 -0.823 0.000 0.713 119 V HN 0.506 nan 8.190 nan 0.000 0.465 120 F N -0.073 119.931 119.950 0.091 0.000 2.708 120 F HA 0.348 4.913 4.527 0.064 0.000 0.300 120 F C 1.011 176.799 175.800 -0.019 0.000 1.118 120 F CA -0.386 57.613 58.000 -0.000 0.000 1.307 120 F CB -0.333 38.606 39.000 -0.102 0.000 0.986 120 F HN 0.063 nan 8.300 nan 0.000 0.522 121 Q N 0.220 120.073 119.800 0.089 0.000 2.461 121 Q HA -0.272 4.106 4.340 0.064 0.000 0.273 121 Q C 1.439 177.477 176.000 0.062 0.000 1.163 121 Q CA 0.675 56.514 55.803 0.060 0.000 0.929 121 Q CB -1.990 26.788 28.738 0.067 0.000 1.334 121 Q HN 0.805 nan 8.270 nan 0.000 0.499 122 G N -1.016 107.835 108.800 0.084 0.000 2.179 122 G HA2 -0.287 3.712 3.960 0.064 0.000 0.260 122 G HA3 -0.287 3.712 3.960 0.064 0.000 0.260 122 G C 0.137 175.074 174.900 0.062 0.000 0.977 122 G CA 0.135 45.279 45.100 0.073 0.000 0.641 122 G HN 0.392 nan 8.290 nan 0.000 0.533 123 I N 1.571 122.177 120.570 0.060 0.000 2.371 123 I HA 0.283 4.492 4.170 0.064 0.000 0.290 123 I C 0.389 176.474 176.117 -0.052 0.000 1.028 123 I CA -0.916 60.380 61.300 -0.008 0.000 1.345 123 I CB 1.079 39.048 38.000 -0.052 0.000 1.407 123 I HN 0.062 nan 8.210 nan 0.000 0.501 124 E N 7.831 127.991 120.200 -0.067 0.000 2.257 124 E HA 0.230 4.618 4.350 0.064 0.000 0.278 124 E C -2.208 174.217 176.600 -0.292 0.000 1.049 124 E CA -1.654 54.685 56.400 -0.101 0.000 0.876 124 E CB 0.494 30.183 29.700 -0.017 0.000 1.035 124 E HN 0.255 nan 8.360 nan 0.000 0.419 125 P HA 0.012 nan 4.420 nan 0.000 0.267 125 P C -0.181 176.823 177.300 -0.494 0.000 1.205 125 P CA -0.017 62.588 63.100 -0.826 0.000 0.765 125 P CB 0.496 31.184 31.700 -1.686 0.000 0.828 126 Q N 3.007 122.619 119.800 -0.312 0.000 3.170 126 Q HA 0.288 4.666 4.340 0.064 0.000 0.346 126 Q C -0.142 175.804 176.000 -0.090 0.000 1.333 126 Q CA 0.239 55.956 55.803 -0.143 0.000 0.958 126 Q CB -0.376 28.313 28.738 -0.082 0.000 1.600 126 Q HN 0.521 nan 8.270 nan 0.000 0.482 127 I N 0.813 121.292 120.570 -0.153 0.000 2.466 127 I HA 0.188 4.397 4.170 0.064 0.000 0.289 127 I C 0.096 176.219 176.117 0.011 0.000 1.026 127 I CA -1.117 60.129 61.300 -0.090 0.000 1.078 127 I CB 1.899 39.745 38.000 -0.256 0.000 1.249 127 I HN 0.066 nan 8.210 nan 0.000 0.429 128 N N 5.083 123.796 118.700 0.021 0.000 2.454 128 N HA -0.027 4.752 4.740 0.064 0.000 0.260 128 N C -0.220 175.303 175.510 0.020 0.000 1.218 128 N CA 0.662 53.737 53.050 0.041 0.000 0.904 128 N CB 0.355 38.869 38.487 0.045 0.000 1.065 128 N HN 0.476 nan 8.380 nan 0.000 0.462 129 D N 2.374 122.805 120.400 0.051 0.000 2.704 129 D HA -0.217 4.462 4.640 0.064 0.000 0.232 129 D C 0.772 177.064 176.300 -0.013 0.000 1.183 129 D CA 0.435 54.433 54.000 -0.002 0.000 0.647 129 D CB -0.767 40.017 40.800 -0.028 0.000 1.013 129 D HN 0.721 nan 8.370 nan 0.000 0.415 130 W N -0.877 120.349 121.300 -0.124 0.000 2.525 130 W HA 0.086 4.786 4.660 0.066 0.000 0.259 130 W C -0.216 176.275 176.519 -0.047 0.000 1.253 130 W CA 0.269 57.530 57.345 -0.140 0.000 1.262 130 W CB -0.078 29.284 29.460 -0.163 0.000 1.122 130 W HN 0.012 nan 8.180 nan 0.000 0.607 131 V N 2.295 121.884 119.914 -0.541 0.000 2.357 131 V HA 0.647 4.805 4.120 0.064 0.000 0.281 131 V C -0.071 175.892 176.094 -0.218 0.000 1.015 131 V CA -0.738 61.296 62.300 -0.444 0.000 0.827 131 V CB 0.453 31.868 31.823 -0.681 0.000 1.018 131 V HN 0.135 nan 8.190 nan 0.000 0.432 132 A N 6.003 128.760 122.820 -0.105 0.000 2.343 132 A HA 0.867 5.226 4.320 0.064 0.000 0.308 132 A C -0.632 176.949 177.584 -0.004 0.000 1.092 132 A CA -0.560 51.443 52.037 -0.056 0.000 0.751 132 A CB 0.944 19.913 19.000 -0.051 0.000 1.203 132 A HN 0.740 nan 8.150 nan 0.000 0.452 133 I N 2.198 122.772 120.570 0.007 0.000 2.416 133 I HA 0.147 4.355 4.170 0.064 0.000 0.288 133 I C 0.503 176.641 176.117 0.036 0.000 1.051 133 I CA 0.013 61.336 61.300 0.039 0.000 1.375 133 I CB 1.353 39.359 38.000 0.011 0.000 1.407 133 I HN 0.592 nan 8.210 nan 0.000 0.516 134 T N 6.971 121.563 114.554 0.063 0.000 2.834 134 T HA 0.153 4.542 4.350 0.064 0.000 0.298 134 T C 0.195 174.926 174.700 0.051 0.000 0.966 134 T CA -0.465 61.670 62.100 0.057 0.000 1.141 134 T CB 0.255 69.166 68.868 0.071 0.000 0.905 134 T HN 0.357 nan 8.240 nan 0.000 0.535 135 K N 2.505 122.926 120.400 0.035 0.000 2.185 135 K HA 0.412 4.771 4.320 0.064 0.000 0.240 135 K C 1.217 177.834 176.600 0.027 0.000 0.983 135 K CA -0.843 55.462 56.287 0.030 0.000 0.873 135 K CB 1.341 33.851 32.500 0.017 0.000 1.118 135 K HN 0.203 nan 8.250 nan 0.000 0.441 136 V N 0.479 120.409 119.914 0.026 0.000 2.427 136 V HA -0.203 3.955 4.120 0.064 0.000 0.248 136 V C 0.766 176.870 176.094 0.017 0.000 1.051 136 V CA 1.623 63.935 62.300 0.021 0.000 1.048 136 V CB -0.698 31.138 31.823 0.021 0.000 0.666 136 V HN 0.836 nan 8.190 nan 0.000 0.456 137 K N -0.719 119.690 120.400 0.015 0.000 2.642 137 K HA 0.330 4.689 4.320 0.064 0.000 0.290 137 K C -0.854 175.752 176.600 0.011 0.000 1.006 137 K CA -0.960 55.335 56.287 0.013 0.000 0.869 137 K CB 1.510 34.017 32.500 0.011 0.000 1.499 137 K HN -0.119 nan 8.250 nan 0.000 0.403 138 K N 0.459 120.865 120.400 0.010 0.000 2.491 138 K HA 0.047 4.406 4.320 0.064 0.000 0.279 138 K C 0.780 177.382 176.600 0.003 0.000 1.026 138 K CA 1.902 58.193 56.287 0.007 0.000 1.070 138 K CB -0.378 32.127 32.500 0.007 0.000 0.887 138 K HN 0.872 nan 8.250 nan 0.000 0.481 139 G N 2.564 111.364 108.800 -0.000 0.000 2.184 139 G HA2 -0.269 3.729 3.960 0.064 0.000 0.264 139 G HA3 -0.269 3.729 3.960 0.064 0.000 0.264 139 G C 0.445 175.343 174.900 -0.004 0.000 0.975 139 G CA 0.208 45.306 45.100 -0.004 0.000 0.642 139 G HN 0.962 nan 8.290 nan 0.000 0.536 140 G N -0.092 108.709 108.800 0.001 0.000 2.510 140 G HA2 0.760 4.758 3.960 0.064 0.000 0.280 140 G HA3 0.760 4.758 3.960 0.064 0.000 0.280 140 G C 0.663 175.565 174.900 0.004 0.000 1.386 140 G CA 0.332 45.434 45.100 0.004 0.000 1.047 140 G HN 1.480 nan 8.290 nan 0.000 0.527 141 A N -0.590 122.237 122.820 0.011 0.000 2.313 141 A HA 0.427 4.786 4.320 0.064 0.000 0.261 141 A C 0.465 178.069 177.584 0.032 0.000 1.090 141 A CA -0.538 51.510 52.037 0.018 0.000 0.807 141 A CB 0.100 19.116 19.000 0.028 0.000 1.055 141 A HN 0.564 nan 8.150 nan 0.000 0.492 142 N N 1.382 120.108 118.700 0.043 0.000 2.468 142 N HA 0.061 4.840 4.740 0.064 0.000 0.265 142 N C -0.123 175.474 175.510 0.144 0.000 1.199 142 N CA 0.267 53.362 53.050 0.075 0.000 0.928 142 N CB 0.739 39.245 38.487 0.031 0.000 1.059 142 N HN 0.620 nan 8.380 nan 0.000 0.467 143 K N 1.402 121.875 120.400 0.122 0.000 2.382 143 K HA 0.179 4.538 4.320 0.064 0.000 0.275 143 K C -0.844 175.841 176.600 0.141 0.000 1.009 143 K CA -0.143 56.201 56.287 0.095 0.000 0.970 143 K CB 0.550 33.072 32.500 0.036 0.000 0.934 143 K HN 0.174 nan 8.250 nan 0.000 0.479 144 V N 5.361 125.314 119.914 0.065 0.000 2.540 144 V HA 0.360 4.519 4.120 0.064 0.000 0.302 144 V C -0.447 175.630 176.094 -0.028 0.000 1.035 144 V CA -0.807 61.498 62.300 0.009 0.000 0.873 144 V CB 1.547 33.350 31.823 -0.033 0.000 0.992 144 V HN 0.665 nan 8.190 nan 0.000 0.428 145 V N 1.318 121.208 119.914 -0.040 0.000 3.074 145 V HA 0.905 5.063 4.120 0.064 0.000 0.314 145 V C -0.702 175.458 176.094 0.109 0.000 1.117 145 V CA -0.832 61.437 62.300 -0.050 0.000 1.014 145 V CB 2.135 33.754 31.823 -0.339 0.000 1.057 145 V HN 0.869 nan 8.190 nan 0.000 0.438 146 D N 0.661 121.148 120.400 0.145 0.000 2.487 146 D HA 0.451 5.130 4.640 0.064 0.000 0.262 146 D C 1.070 177.536 176.300 0.277 0.000 1.130 146 D CA -0.087 54.060 54.000 0.245 0.000 1.038 146 D CB 1.153 42.053 40.800 0.167 0.000 1.142 146 D HN 0.383 nan 8.370 nan 0.000 0.575 147 S N -0.828 115.071 115.700 0.333 0.000 2.402 147 S HA -0.102 4.406 4.470 0.064 0.000 0.233 147 S C 2.057 176.712 174.600 0.092 0.000 1.030 147 S CA 1.230 59.562 58.200 0.219 0.000 1.003 147 S CB -0.905 62.494 63.200 0.332 0.000 0.813 147 S HN 0.730 nan 8.310 nan 0.000 0.477 148 G N 0.007 108.907 108.800 0.166 0.000 2.462 148 G HA2 -0.274 3.724 3.960 0.064 0.000 0.220 148 G HA3 -0.274 3.724 3.960 0.064 0.000 0.220 148 G C 1.134 175.993 174.900 -0.068 0.000 1.121 148 G CA 0.803 46.001 45.100 0.163 0.000 0.758 148 G HN 0.599 nan 8.290 nan 0.000 0.559 149 Y N 1.133 121.342 120.300 -0.151 0.000 2.256 149 Y HA -0.097 4.491 4.550 0.064 0.000 0.288 149 Y C 2.442 178.141 175.900 -0.334 0.000 1.155 149 Y CA 1.147 59.124 58.100 -0.204 0.000 1.203 149 Y CB -0.060 38.325 38.460 -0.125 0.000 0.980 149 Y HN 0.231 nan 8.280 nan 0.000 0.530 150 I N 1.246 121.574 120.570 -0.403 0.000 2.090 150 I HA -0.224 3.985 4.170 0.064 0.000 0.236 150 I C -0.408 175.264 176.117 -0.742 0.000 1.064 150 I CA 1.387 62.216 61.300 -0.785 0.000 1.324 150 I CB -1.614 35.574 38.000 -1.353 0.000 1.044 150 I HN 0.138 nan 8.210 nan 0.000 0.399 151 P HA -0.105 nan 4.420 nan 0.000 0.221 151 P C 1.245 178.126 177.300 -0.699 0.000 1.150 151 P CA 1.706 64.499 63.100 -0.513 0.000 0.800 151 P CB 0.078 31.626 31.700 -0.253 0.000 0.787 152 A N -1.485 120.729 122.820 -1.010 0.000 1.897 152 A HA -0.145 4.214 4.320 0.064 0.000 0.215 152 A C 2.127 179.456 177.584 -0.425 0.000 1.181 152 A CA 1.232 52.702 52.037 -0.946 0.000 0.620 152 A CB -1.245 17.185 19.000 -0.950 0.000 0.821 152 A HN 0.171 nan 8.150 nan 0.000 0.443 153 Y N -1.113 118.792 120.300 -0.659 0.000 2.664 153 Y HA 0.335 4.923 4.550 0.063 0.000 0.278 153 Y C 1.719 177.296 175.900 -0.538 0.000 1.130 153 Y CA 0.333 58.068 58.100 -0.608 0.000 1.260 153 Y CB 0.217 38.137 38.460 -0.900 0.000 1.369 153 Y HN 0.099 nan 8.280 nan 0.000 0.499 154 L N -0.532 120.353 121.223 -0.565 0.000 2.102 154 L HA -0.083 4.296 4.340 0.064 0.000 0.202 154 L C 2.123 178.781 176.870 -0.354 0.000 1.076 154 L CA 0.761 55.305 54.840 -0.494 0.000 0.761 154 L CB -0.590 41.259 42.059 -0.350 0.000 0.921 154 L HN 0.158 nan 8.230 nan 0.000 0.444 155 L N 0.143 121.148 121.223 -0.364 0.000 2.127 155 L HA -0.157 4.222 4.340 0.064 0.000 0.211 155 L C -0.256 176.495 176.870 -0.197 0.000 1.089 155 L CA 1.303 55.996 54.840 -0.245 0.000 0.757 155 L CB -1.792 40.120 42.059 -0.246 0.000 0.899 155 L HN 0.240 nan 8.230 nan 0.000 0.434 156 P HA -0.112 nan 4.420 nan 0.000 0.222 156 P C 0.207 177.405 177.300 -0.171 0.000 1.147 156 P CA 0.865 63.859 63.100 -0.175 0.000 0.790 156 P CB 0.043 31.636 31.700 -0.179 0.000 0.780 157 K N 0.247 120.520 120.400 -0.212 0.000 2.489 157 K HA 0.178 4.536 4.320 0.064 0.000 0.278 157 K C 0.222 176.734 176.600 -0.146 0.000 1.000 157 K CA 0.155 56.328 56.287 -0.191 0.000 1.012 157 K CB -0.004 32.362 32.500 -0.223 0.000 0.903 157 K HN -0.071 nan 8.250 nan 0.000 0.485 158 V N -0.532 119.306 119.914 -0.127 0.000 3.158 158 V HA 0.431 4.590 4.120 0.064 0.000 0.315 158 V C -0.281 175.749 176.094 -0.107 0.000 1.148 158 V CA -1.202 61.033 62.300 -0.107 0.000 1.042 158 V CB 1.631 33.402 31.823 -0.087 0.000 1.101 158 V HN 0.672 nan 8.190 nan 0.000 0.448 159 Q N 1.800 121.543 119.800 -0.095 0.000 2.373 159 Q HA 0.305 4.684 4.340 0.064 0.000 0.255 159 Q C -1.587 174.365 176.000 -0.080 0.000 0.980 159 Q CA -1.071 54.678 55.803 -0.089 0.000 0.882 159 Q CB 0.893 29.587 28.738 -0.073 0.000 1.249 159 Q HN 0.725 nan 8.270 nan 0.000 0.438 160 P HA -0.068 nan 4.420 nan 0.000 0.249 160 P C 0.599 177.816 177.300 -0.138 0.000 1.229 160 P CA 0.604 63.647 63.100 -0.094 0.000 0.788 160 P CB 0.368 32.021 31.700 -0.079 0.000 1.072 161 E N 0.164 120.279 120.200 -0.142 0.000 2.058 161 E HA -0.147 4.242 4.350 0.064 0.000 0.194 161 E C 0.577 177.055 176.600 -0.204 0.000 0.997 161 E CA 0.382 56.678 56.400 -0.175 0.000 0.801 161 E CB -0.259 29.355 29.700 -0.143 0.000 0.746 161 E HN 0.110 nan 8.360 nan 0.000 0.450 162 L N 1.569 122.691 121.223 -0.169 0.000 2.418 162 L HA 0.006 4.384 4.340 0.064 0.000 0.274 162 L C 0.567 177.347 176.870 -0.150 0.000 1.135 162 L CA 0.350 55.091 54.840 -0.164 0.000 0.870 162 L CB 1.250 43.222 42.059 -0.146 0.000 1.154 162 L HN 0.081 nan 8.230 nan 0.000 0.462 163 Q N 4.835 124.542 119.800 -0.154 0.000 2.462 163 Q HA 0.180 4.559 4.340 0.064 0.000 0.224 163 Q C -0.379 175.708 176.000 0.146 0.000 0.911 163 Q CA 0.612 56.379 55.803 -0.060 0.000 0.925 163 Q CB 1.029 29.612 28.738 -0.259 0.000 1.063 163 Q HN 0.765 nan 8.270 nan 0.000 0.572 164 W N -1.335 119.834 121.300 -0.219 0.000 2.986 164 W HA 0.509 5.205 4.660 0.061 0.000 0.345 164 W C -1.905 174.284 176.519 -0.549 0.000 1.191 164 W CA -0.297 56.780 57.345 -0.447 0.000 1.170 164 W CB 1.112 30.176 29.460 -0.661 0.000 1.438 164 W HN -0.155 nan 8.180 nan 0.000 0.567 165 A N 1.932 124.313 122.820 -0.731 0.000 2.604 165 A HA 0.838 5.197 4.320 0.064 0.000 0.295 165 A C -2.168 175.079 177.584 -0.561 0.000 1.067 165 A CA -0.636 51.081 52.037 -0.534 0.000 0.683 165 A CB 1.537 20.297 19.000 -0.400 0.000 1.281 165 A HN 0.499 nan 8.150 nan 0.000 0.407 166 W N -0.098 121.118 121.300 -0.140 0.000 3.107 166 W HA 0.724 5.421 4.660 0.062 0.000 0.331 166 W C -0.358 176.117 176.519 -0.074 0.000 1.204 166 W CA -0.360 57.010 57.345 0.042 0.000 1.184 166 W CB 2.292 31.916 29.460 0.273 0.000 1.421 166 W HN 0.968 nan 8.180 nan 0.000 0.544 167 T N 0.977 115.642 114.554 0.184 0.000 2.893 167 T HA 0.100 4.488 4.350 0.064 0.000 0.337 167 T C -0.314 174.183 174.700 -0.338 0.000 1.587 167 T CA -0.455 61.505 62.100 -0.233 0.000 1.066 167 T CB 0.837 69.727 68.868 0.037 0.000 1.414 167 T HN 0.488 nan 8.240 nan 0.000 0.488 168 N N 3.104 121.385 118.700 -0.697 0.000 2.234 168 N HA 0.216 4.995 4.740 0.064 0.000 0.227 168 N C -0.319 175.125 175.510 -0.110 0.000 1.151 168 N CA -0.292 52.569 53.050 -0.315 0.000 0.865 168 N CB -0.059 38.251 38.487 -0.296 0.000 1.066 168 N HN 0.484 nan 8.380 nan 0.000 0.515 169 L N 1.078 122.286 121.223 -0.025 0.000 2.261 169 L HA 0.252 4.631 4.340 0.064 0.000 0.289 169 L C 0.577 177.489 176.870 0.069 0.000 1.059 169 L CA -0.533 54.366 54.840 0.098 0.000 0.816 169 L CB 1.024 43.248 42.059 0.274 0.000 1.191 169 L HN -0.105 nan 8.230 nan 0.000 0.431 170 D N 1.568 121.981 120.400 0.022 0.000 2.149 170 D HA -0.256 4.423 4.640 0.064 0.000 0.194 170 D C 1.676 177.936 176.300 -0.067 0.000 1.001 170 D CA 1.447 55.443 54.000 -0.007 0.000 0.849 170 D CB 0.238 41.032 40.800 -0.010 0.000 0.939 170 D HN 0.661 nan 8.370 nan 0.000 0.449 171 E N -0.645 119.453 120.200 -0.170 0.000 2.204 171 E HA -0.186 4.203 4.350 0.064 0.000 0.195 171 E C 0.915 177.203 176.600 -0.520 0.000 0.990 171 E CA 0.875 57.034 56.400 -0.403 0.000 0.821 171 E CB 0.037 29.358 29.700 -0.631 0.000 0.750 171 E HN 0.458 nan 8.360 nan 0.000 0.477 172 Y N -0.888 119.441 120.300 0.049 0.000 2.481 172 Y HA 0.248 4.833 4.550 0.059 0.000 0.247 172 Y C 1.728 177.696 175.900 0.114 0.000 1.151 172 Y CA -0.520 57.631 58.100 0.085 0.000 1.238 172 Y CB 0.579 39.118 38.460 0.131 0.000 1.179 172 Y HN -0.133 nan 8.280 nan 0.000 0.524 173 K N 0.334 120.826 120.400 0.154 0.000 2.074 173 K HA -0.216 4.143 4.320 0.064 0.000 0.209 173 K C 1.834 178.476 176.600 0.070 0.000 1.048 173 K CA 1.709 58.059 56.287 0.104 0.000 0.926 173 K CB -0.227 32.310 32.500 0.061 0.000 0.713 173 K HN 0.234 nan 8.250 nan 0.000 0.444 174 L N 0.733 121.986 121.223 0.049 0.000 2.109 174 L HA -0.016 4.362 4.340 0.064 0.000 0.207 174 L C 2.129 179.011 176.870 0.020 0.000 1.086 174 L CA 1.604 56.455 54.840 0.019 0.000 0.760 174 L CB -0.605 41.458 42.059 0.006 0.000 0.910 174 L HN 0.097 nan 8.230 nan 0.000 0.437 175 A N -0.256 122.609 122.820 0.076 0.000 1.972 175 A HA -0.102 4.256 4.320 0.064 0.000 0.219 175 A C 2.489 180.107 177.584 0.056 0.000 1.169 175 A CA 1.639 53.726 52.037 0.083 0.000 0.635 175 A CB -1.131 17.975 19.000 0.177 0.000 0.810 175 A HN 0.588 nan 8.150 nan 0.000 0.446 176 A N -0.279 122.590 122.820 0.083 0.000 1.896 176 A HA -0.161 4.197 4.320 0.064 0.000 0.220 176 A C 1.717 179.160 177.584 -0.233 0.000 1.206 176 A CA 1.909 53.919 52.037 -0.045 0.000 0.647 176 A CB -0.514 18.422 19.000 -0.106 0.000 0.828 176 A HN 0.570 nan 8.150 nan 0.000 0.455 177 L N -1.306 119.755 121.223 -0.271 0.000 3.168 177 L HA 0.267 4.646 4.340 0.064 0.000 0.277 177 L C 0.020 176.737 176.870 -0.255 0.000 1.245 177 L CA -0.292 54.307 54.840 -0.401 0.000 1.035 177 L CB 0.079 41.785 42.059 -0.588 0.000 1.399 177 L HN 0.346 nan 8.230 nan 0.000 0.580 178 N N 0.759 119.366 118.700 -0.156 0.000 2.491 178 N HA 0.285 5.064 4.740 0.064 0.000 0.274 178 N C 0.616 176.076 175.510 -0.083 0.000 1.023 178 N CA -0.269 52.716 53.050 -0.108 0.000 0.902 178 N CB 2.028 40.471 38.487 -0.073 0.000 1.267 178 N HN 0.117 nan 8.380 nan 0.000 0.503 179 L N 2.108 123.278 121.223 -0.087 0.000 2.083 179 L HA -0.115 4.263 4.340 0.064 0.000 0.209 179 L C 2.119 178.958 176.870 -0.052 0.000 1.083 179 L CA 1.089 55.885 54.840 -0.073 0.000 0.752 179 L CB -0.095 41.919 42.059 -0.075 0.000 0.899 179 L HN 0.551 nan 8.230 nan 0.000 0.433 180 E N 0.450 120.623 120.200 -0.045 0.000 2.072 180 E HA -0.260 4.128 4.350 0.064 0.000 0.191 180 E C 1.990 178.575 176.600 -0.024 0.000 0.985 180 E CA 1.275 57.656 56.400 -0.032 0.000 0.801 180 E CB 0.059 29.742 29.700 -0.029 0.000 0.750 180 E HN 0.342 nan 8.360 nan 0.000 0.452 181 E N 0.278 120.464 120.200 -0.023 0.000 2.106 181 E HA -0.119 4.270 4.350 0.064 0.000 0.192 181 E C 1.997 178.596 176.600 -0.000 0.000 0.984 181 E CA 1.277 57.671 56.400 -0.009 0.000 0.806 181 E CB -0.061 29.637 29.700 -0.004 0.000 0.750 181 E HN 0.165 nan 8.360 nan 0.000 0.458 182 R N 0.181 120.673 120.500 -0.014 0.000 2.081 182 R HA -0.110 4.269 4.340 0.064 0.000 0.235 182 R C 2.467 178.753 176.300 -0.024 0.000 1.131 182 R CA 1.673 57.760 56.100 -0.022 0.000 0.960 182 R CB -0.296 29.974 30.300 -0.051 0.000 0.856 182 R HN 0.106 nan 8.270 nan 0.000 0.436 183 K N 0.868 121.253 120.400 -0.026 0.000 2.063 183 K HA -0.210 4.149 4.320 0.064 0.000 0.208 183 K C 2.220 178.818 176.600 -0.003 0.000 1.048 183 K CA 1.444 57.719 56.287 -0.020 0.000 0.928 183 K CB -0.034 32.452 32.500 -0.022 0.000 0.713 183 K HN 0.027 nan 8.250 nan 0.000 0.442 184 R N 0.600 121.101 120.500 0.001 0.000 2.073 184 R HA -0.097 4.281 4.340 0.064 0.000 0.234 184 R C 2.298 178.615 176.300 0.028 0.000 1.134 184 R CA 1.424 57.530 56.100 0.010 0.000 0.952 184 R CB -0.226 30.077 30.300 0.005 0.000 0.850 184 R HN 0.226 nan 8.270 nan 0.000 0.433 185 L N 0.194 121.439 121.223 0.036 0.000 2.141 185 L HA -0.119 4.259 4.340 0.064 0.000 0.209 185 L C 2.409 179.330 176.870 0.086 0.000 1.094 185 L CA 0.643 55.525 54.840 0.069 0.000 0.763 185 L CB -0.232 41.884 42.059 0.095 0.000 0.908 185 L HN 0.088 nan 8.230 nan 0.000 0.437 186 V N 0.136 120.075 119.914 0.042 0.000 2.307 186 V HA -0.270 3.889 4.120 0.064 0.000 0.245 186 V C 2.775 178.932 176.094 0.105 0.000 1.045 186 V CA 1.784 64.113 62.300 0.048 0.000 1.024 186 V CB -0.789 31.028 31.823 -0.010 0.000 0.651 186 V HN 0.467 nan 8.190 nan 0.000 0.449 187 A N -0.678 122.180 122.820 0.063 0.000 1.883 187 A HA -0.336 4.023 4.320 0.064 0.000 0.217 187 A C 2.264 179.886 177.584 0.063 0.000 1.186 187 A CA 2.280 54.349 52.037 0.052 0.000 0.624 187 A CB -0.626 18.390 19.000 0.026 0.000 0.822 187 A HN 0.604 nan 8.150 nan 0.000 0.444 188 Q N -1.820 118.023 119.800 0.071 0.000 2.124 188 Q HA -0.205 4.174 4.340 0.064 0.000 0.202 188 Q C 1.858 177.908 176.000 0.083 0.000 0.977 188 Q CA 1.861 57.701 55.803 0.063 0.000 0.850 188 Q CB -0.268 28.508 28.738 0.063 0.000 0.901 188 Q HN 0.665 nan 8.270 nan 0.000 0.429 189 F N 0.711 120.662 119.950 0.001 0.000 2.134 189 F HA -0.178 4.386 4.527 0.063 0.000 0.299 189 F C 1.701 177.500 175.800 -0.002 0.000 1.097 189 F CA 1.269 59.271 58.000 0.002 0.000 1.264 189 F CB -0.083 38.914 39.000 -0.004 0.000 1.001 189 F HN 0.052 nan 8.300 nan 0.000 0.479 190 L N -0.222 121.053 121.223 0.087 0.000 2.046 190 L HA -0.189 4.190 4.340 0.064 0.000 0.208 190 L C 2.813 179.635 176.870 -0.081 0.000 1.077 190 L CA 1.164 56.002 54.840 -0.004 0.000 0.747 190 L CB -1.415 40.680 42.059 0.060 0.000 0.896 190 L HN 0.241 nan 8.230 nan 0.000 0.432 191 A N 0.235 123.025 122.820 -0.050 0.000 1.908 191 A HA -0.221 4.137 4.320 0.064 0.000 0.218 191 A C 2.054 179.584 177.584 -0.091 0.000 1.181 191 A CA 1.693 53.698 52.037 -0.053 0.000 0.627 191 A CB -0.442 18.541 19.000 -0.028 0.000 0.818 191 A HN 0.488 nan 8.150 nan 0.000 0.445 192 E N 0.227 120.344 120.200 -0.139 0.000 2.482 192 E HA 0.017 4.406 4.350 0.064 0.000 0.196 192 E C 0.727 177.192 176.600 -0.224 0.000 1.047 192 E CA 0.472 56.773 56.400 -0.165 0.000 0.869 192 E CB -0.003 29.599 29.700 -0.164 0.000 0.836 192 E HN 0.735 nan 8.360 nan 0.000 0.520 193 S N 0.000 115.536 115.700 -0.274 0.000 2.498 193 S HA 0.000 4.509 4.470 0.064 0.000 0.327 193 S CA 0.000 58.048 58.200 -0.253 0.000 1.107 193 S CB 0.000 62.958 63.200 -0.404 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517