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 1v4l_1_E DATA FIRST_RESID 1 DATA SEQUENCE DFDcIPGWSA YDRYcYQAFS EPKNWEDAES FcEEGVKTSH LVSIESSGEG DATA SEQUENCE DFVAQLVAEK IKTSFQYVWI GLRIQNKEQQ CRSEWSDASS VNYENLYKQS DATA SEQUENCE SKKcYALKKG TELRTWFNVY cGRENPFVcK YTPEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.383 176.300 0.138 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 2 F N -1.339 118.600 119.950 -0.019 0.000 2.656 2 F HA 0.490 5.018 4.527 0.001 0.000 0.326 2 F C -1.778 174.028 175.800 0.010 0.000 1.109 2 F CA -0.946 57.047 58.000 -0.012 0.000 1.086 2 F CB 0.790 39.769 39.000 -0.035 0.000 1.324 2 F HN 0.037 nan 8.300 nan 0.000 0.511 3 D N 3.120 123.616 120.400 0.160 0.000 2.308 3 D HA 0.440 5.081 4.640 0.001 0.000 0.251 3 D C -0.935 175.515 176.300 0.250 0.000 1.127 3 D CA 0.393 54.462 54.000 0.115 0.000 0.876 3 D CB 1.370 42.225 40.800 0.091 0.000 1.176 3 D HN 0.850 nan 8.370 nan 0.000 0.446 4 c N 3.722 122.467 118.600 0.240 0.000 2.376 4 c HA 0.434 5.005 4.570 0.001 0.000 0.335 4 c C 0.382 174.658 174.090 0.309 0.000 1.229 4 c CA -0.888 55.631 56.329 0.317 0.000 1.867 4 c CB 0.084 42.808 42.510 0.357 0.000 2.319 4 c HN 0.587 nan 8.230 nan 0.000 0.515 5 I N 6.561 127.321 120.570 0.317 0.000 3.248 5 I HA -0.091 4.080 4.170 0.001 0.000 0.344 5 I C -1.439 174.948 176.117 0.451 0.000 1.190 5 I CA 0.085 61.578 61.300 0.322 0.000 1.489 5 I CB 0.251 38.389 38.000 0.231 0.000 1.285 5 I HN 0.508 nan 8.210 nan 0.000 0.516 6 P HA -0.034 nan 4.420 nan 0.000 0.260 6 P C 0.708 178.183 177.300 0.292 0.000 1.185 6 P CA 0.860 64.115 63.100 0.258 0.000 0.763 6 P CB 0.745 32.550 31.700 0.174 0.000 0.776 7 G N 1.987 110.895 108.800 0.179 0.000 2.218 7 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 7 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 7 G C -0.752 174.061 174.900 -0.145 0.000 0.994 7 G CA -0.673 44.416 45.100 -0.017 0.000 0.637 7 G HN 0.424 nan 8.290 nan 0.000 0.505 8 W N 2.151 123.536 121.300 0.140 0.000 2.475 8 W HA 0.744 5.405 4.660 0.001 0.000 0.317 8 W C 0.373 176.993 176.519 0.169 0.000 1.046 8 W CA -0.510 56.938 57.345 0.171 0.000 1.215 8 W CB 1.688 31.305 29.460 0.261 0.000 1.335 8 W HN 0.153 nan 8.180 nan 0.000 0.471 9 S N 1.683 117.627 115.700 0.407 0.000 2.646 9 S HA 0.849 5.319 4.470 0.001 0.000 0.276 9 S C -0.118 174.783 174.600 0.501 0.000 1.222 9 S CA -0.815 57.624 58.200 0.398 0.000 1.014 9 S CB 1.416 64.862 63.200 0.410 0.000 0.991 9 S HN 0.537 nan 8.310 nan 0.000 0.533 10 A N 1.201 124.228 122.820 0.345 0.000 2.354 10 A HA 0.848 5.169 4.320 0.001 0.000 0.321 10 A C -1.487 176.151 177.584 0.089 0.000 1.125 10 A CA -0.550 51.639 52.037 0.253 0.000 0.799 10 A CB 0.979 19.905 19.000 -0.124 0.000 1.293 10 A HN 0.788 nan 8.150 nan 0.000 0.452 11 Y N 0.259 120.550 120.300 -0.015 0.000 2.521 11 Y HA 0.418 4.969 4.550 0.001 0.000 0.328 11 Y C 0.279 176.214 175.900 0.057 0.000 1.151 11 Y CA 0.042 57.973 58.100 -0.282 0.000 1.054 11 Y CB 1.298 39.179 38.460 -0.965 0.000 1.338 11 Y HN 1.098 nan 8.280 nan 0.000 0.453 12 D N 2.255 122.303 120.400 -0.587 0.000 4.049 12 D HA -0.339 4.302 4.640 0.001 0.000 0.154 12 D C 0.855 177.080 176.300 -0.124 0.000 0.764 12 D CA 3.238 56.995 54.000 -0.405 0.000 1.058 12 D CB -0.517 40.020 40.800 -0.438 0.000 0.472 12 D HN 0.840 nan 8.370 nan 0.000 0.449 13 R N -0.158 120.114 120.500 -0.379 0.000 2.596 13 R HA 0.309 4.649 4.340 0.001 0.000 0.369 13 R C -0.279 175.464 176.300 -0.929 0.000 1.042 13 R CA -0.424 55.298 56.100 -0.629 0.000 1.120 13 R CB 0.176 30.039 30.300 -0.728 0.000 1.353 13 R HN 0.328 nan 8.270 nan 0.000 0.564 14 Y N -0.396 119.821 120.300 -0.137 0.000 2.686 14 Y HA 0.606 5.156 4.550 0.001 0.000 0.330 14 Y C -0.137 175.541 175.900 -0.371 0.000 1.082 14 Y CA -1.466 56.407 58.100 -0.379 0.000 1.158 14 Y CB 1.479 39.633 38.460 -0.510 0.000 1.333 14 Y HN -0.059 nan 8.280 nan 0.000 0.519 15 c N 0.976 119.234 118.600 -0.569 0.000 2.535 15 c HA 0.722 5.293 4.570 0.001 0.000 0.319 15 c C -1.509 172.431 174.090 -0.249 0.000 1.171 15 c CA -1.242 54.869 56.329 -0.365 0.000 1.394 15 c CB -0.169 41.931 42.510 -0.682 0.000 1.990 15 c HN 0.608 nan 8.230 nan 0.000 0.466 16 Y N 0.705 121.292 120.300 0.477 0.000 2.576 16 Y HA 0.787 5.337 4.550 0.001 0.000 0.346 16 Y C -0.117 175.948 175.900 0.276 0.000 1.018 16 Y CA -1.097 57.308 58.100 0.508 0.000 1.050 16 Y CB 1.117 39.815 38.460 0.398 0.000 1.280 16 Y HN 0.657 nan 8.280 nan 0.000 0.474 17 Q N 1.259 121.083 119.800 0.040 0.000 2.280 17 Q HA 0.739 5.080 4.340 0.001 0.000 0.259 17 Q C -1.689 173.878 176.000 -0.722 0.000 0.964 17 Q CA -0.702 54.741 55.803 -0.600 0.000 0.844 17 Q CB 1.891 29.726 28.738 -1.504 0.000 1.334 17 Q HN 0.974 nan 8.270 nan 0.000 0.423 18 A N 3.218 125.663 122.820 -0.624 0.000 2.425 18 A HA 0.611 4.931 4.320 0.001 0.000 0.249 18 A C -1.185 175.852 177.584 -0.912 0.000 1.084 18 A CA 0.154 51.855 52.037 -0.560 0.000 0.781 18 A CB 0.126 18.908 19.000 -0.362 0.000 1.019 18 A HN 0.571 nan 8.150 nan 0.000 0.490 19 F N 1.329 120.964 119.950 -0.526 0.000 2.610 19 F HA 0.259 4.786 4.527 0.001 0.000 0.355 19 F C 1.122 176.514 175.800 -0.681 0.000 1.140 19 F CA -0.482 57.114 58.000 -0.673 0.000 1.037 19 F CB 1.879 40.260 39.000 -1.032 0.000 1.287 19 F HN 0.527 nan 8.300 nan 0.000 0.457 20 S N 0.664 116.228 115.700 -0.227 0.000 2.653 20 S HA -0.030 4.440 4.470 0.001 0.000 0.233 20 S C 0.191 174.729 174.600 -0.102 0.000 0.970 20 S CA 0.046 58.154 58.200 -0.152 0.000 0.947 20 S CB -0.844 62.314 63.200 -0.069 0.000 0.771 20 S HN 0.568 nan 8.310 nan 0.000 0.538 21 E N 2.088 122.207 120.200 -0.135 0.000 2.174 21 E HA 0.334 4.685 4.350 0.001 0.000 0.282 21 E C -2.893 173.742 176.600 0.060 0.000 0.992 21 E CA -2.519 53.881 56.400 -0.001 0.000 0.803 21 E CB 0.537 30.289 29.700 0.088 0.000 1.090 21 E HN 0.054 nan 8.360 nan 0.000 0.396 22 P HA 0.047 nan 4.420 nan 0.000 0.271 22 P C -0.883 176.578 177.300 0.268 0.000 1.226 22 P CA 0.096 63.299 63.100 0.172 0.000 0.765 22 P CB 0.586 32.351 31.700 0.109 0.000 0.835 23 K N 2.086 122.707 120.400 0.369 0.000 2.512 23 K HA 0.362 4.682 4.320 0.001 0.000 0.263 23 K C -0.542 176.266 176.600 0.347 0.000 0.966 23 K CA -1.021 55.444 56.287 0.295 0.000 0.851 23 K CB 2.005 34.633 32.500 0.212 0.000 1.395 23 K HN 0.272 nan 8.250 nan 0.000 0.440 24 N N -0.028 118.803 118.700 0.217 0.000 2.530 24 N HA -0.003 4.738 4.740 0.001 0.000 0.277 24 N C 1.003 176.561 175.510 0.079 0.000 1.168 24 N CA -0.176 53.034 53.050 0.266 0.000 0.979 24 N CB 0.487 39.032 38.487 0.095 0.000 1.141 24 N HN 0.670 nan 8.380 nan 0.000 0.459 25 W N 2.566 123.637 121.300 -0.382 0.000 2.277 25 W HA -0.305 4.356 4.660 0.001 0.000 0.327 25 W C 1.559 177.707 176.519 -0.619 0.000 1.284 25 W CA 2.258 58.863 57.345 -1.232 0.000 1.277 25 W CB -0.144 28.421 29.460 -1.493 0.000 1.141 25 W HN 0.762 nan 8.180 nan 0.000 0.482 26 E N -0.295 119.842 120.200 -0.105 0.000 2.012 26 E HA -0.308 4.042 4.350 0.001 0.000 0.211 26 E C 1.820 178.258 176.600 -0.270 0.000 1.029 26 E CA 1.901 58.235 56.400 -0.110 0.000 0.867 26 E CB -0.811 28.881 29.700 -0.013 0.000 0.790 26 E HN 0.289 nan 8.360 nan 0.000 0.482 27 D N 0.494 120.790 120.400 -0.172 0.000 2.220 27 D HA -0.241 4.400 4.640 0.001 0.000 0.198 27 D C 1.808 177.943 176.300 -0.275 0.000 1.001 27 D CA 1.350 55.260 54.000 -0.149 0.000 0.875 27 D CB -0.260 40.508 40.800 -0.052 0.000 0.921 27 D HN 0.230 nan 8.370 nan 0.000 0.454 28 A N 1.064 123.571 122.820 -0.520 0.000 1.873 28 A HA -0.199 4.122 4.320 0.001 0.000 0.215 28 A C 2.205 179.272 177.584 -0.862 0.000 1.186 28 A CA 1.761 53.158 52.037 -1.067 0.000 0.616 28 A CB -0.486 17.750 19.000 -1.272 0.000 0.823 28 A HN 0.143 nan 8.150 nan 0.000 0.442 29 E N 0.534 120.250 120.200 -0.807 0.000 2.058 29 E HA -0.125 4.225 4.350 0.001 0.000 0.194 29 E C 2.167 178.559 176.600 -0.346 0.000 0.997 29 E CA 1.808 57.819 56.400 -0.648 0.000 0.801 29 E CB -0.380 28.841 29.700 -0.799 0.000 0.746 29 E HN 0.501 nan 8.360 nan 0.000 0.450 30 S N 0.242 115.781 115.700 -0.269 0.000 2.398 30 S HA -0.198 4.272 4.470 0.001 0.000 0.220 30 S C 1.692 176.261 174.600 -0.052 0.000 1.038 30 S CA 1.329 59.448 58.200 -0.136 0.000 1.080 30 S CB -1.053 62.086 63.200 -0.102 0.000 1.039 30 S HN 0.509 nan 8.310 nan 0.000 0.419 31 F N 1.610 121.416 119.950 -0.239 0.000 2.032 31 F HA -0.317 4.210 4.527 0.001 0.000 0.297 31 F C 2.576 178.269 175.800 -0.179 0.000 1.125 31 F CA 1.696 59.576 58.000 -0.200 0.000 1.202 31 F CB -0.501 38.372 39.000 -0.213 0.000 0.958 31 F HN 0.362 nan 8.300 nan 0.000 0.491 32 c N 1.537 120.143 118.600 0.009 0.000 2.503 32 c HA -0.062 4.508 4.570 0.001 0.000 0.302 32 c C 1.781 175.888 174.090 0.028 0.000 1.475 32 c CA 1.396 57.719 56.329 -0.009 0.000 1.625 32 c CB -2.594 39.838 42.510 -0.131 0.000 1.564 32 c HN 0.726 nan 8.230 nan 0.000 0.603 33 E N -0.620 119.574 120.200 -0.010 0.000 2.606 33 E HA 0.029 4.380 4.350 0.001 0.000 0.224 33 E C 1.713 178.247 176.600 -0.111 0.000 0.930 33 E CA 0.317 56.633 56.400 -0.138 0.000 1.125 33 E CB 0.229 29.817 29.700 -0.187 0.000 1.123 33 E HN 0.866 nan 8.360 nan 0.000 0.522 34 E N -0.580 119.609 120.200 -0.020 0.000 2.251 34 E HA 0.171 4.522 4.350 0.001 0.000 0.194 34 E C 1.867 178.454 176.600 -0.023 0.000 0.964 34 E CA 0.561 56.936 56.400 -0.042 0.000 0.868 34 E CB -0.360 29.305 29.700 -0.057 0.000 0.828 34 E HN 0.167 nan 8.360 nan 0.000 0.481 35 G N 1.803 110.643 108.800 0.066 0.000 2.863 35 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 35 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 35 G C 0.401 175.252 174.900 -0.083 0.000 1.315 35 G CA 1.365 46.512 45.100 0.078 0.000 0.796 35 G HN 0.188 nan 8.290 nan 0.000 0.669 36 V N 1.039 120.834 119.914 -0.198 0.000 2.409 36 V HA 0.288 4.408 4.120 0.001 0.000 0.291 36 V C 0.783 176.740 176.094 -0.229 0.000 1.020 36 V CA -0.911 61.200 62.300 -0.313 0.000 0.848 36 V CB 1.770 33.189 31.823 -0.673 0.000 0.990 36 V HN 0.256 nan 8.190 nan 0.000 0.430 37 K N 1.886 122.181 120.400 -0.175 0.000 2.304 37 K HA -0.164 4.156 4.320 0.001 0.000 0.204 37 K C 1.609 178.123 176.600 -0.142 0.000 1.044 37 K CA 1.571 57.765 56.287 -0.155 0.000 0.932 37 K CB -0.499 31.941 32.500 -0.099 0.000 0.735 37 K HN 0.787 nan 8.250 nan 0.000 0.468 38 T N 0.878 115.365 114.554 -0.113 0.000 3.400 38 T HA -0.005 4.346 4.350 0.001 0.000 0.254 38 T C 0.773 175.516 174.700 0.071 0.000 1.153 38 T CA 0.206 62.305 62.100 -0.001 0.000 1.012 38 T CB -0.321 68.548 68.868 0.002 0.000 0.994 38 T HN 0.278 nan 8.240 nan 0.000 0.555 39 S N 0.599 116.259 115.700 -0.066 0.000 2.569 39 S HA 0.770 5.241 4.470 0.001 0.000 0.280 39 S C -1.278 173.167 174.600 -0.257 0.000 1.111 39 S CA -0.944 57.274 58.200 0.031 0.000 0.887 39 S CB 2.187 65.451 63.200 0.107 0.000 1.095 39 S HN 0.377 nan 8.310 nan 0.000 0.476 40 H N -0.329 118.764 119.070 0.038 0.000 2.905 40 H HA 0.494 5.050 4.556 0.001 0.000 0.280 40 H C -0.749 174.569 175.328 -0.016 0.000 1.445 40 H CA -0.962 55.071 56.048 -0.026 0.000 1.165 40 H CB 0.121 29.848 29.762 -0.058 0.000 1.857 40 H HN 0.649 nan 8.280 nan 0.000 0.567 41 L N 1.751 122.984 121.223 0.016 0.000 2.506 41 L HA 0.075 4.416 4.340 0.001 0.000 0.281 41 L C 0.182 177.089 176.870 0.061 0.000 1.228 41 L CA -0.400 54.422 54.840 -0.030 0.000 0.850 41 L CB 0.239 42.147 42.059 -0.252 0.000 1.110 41 L HN 0.397 nan 8.230 nan 0.000 0.496 42 V N 0.839 120.826 119.914 0.120 0.000 2.901 42 V HA 0.165 4.286 4.120 0.001 0.000 0.307 42 V C 0.476 176.586 176.094 0.026 0.000 1.084 42 V CA -0.473 61.903 62.300 0.127 0.000 1.184 42 V CB 0.741 32.686 31.823 0.204 0.000 0.941 42 V HN 0.859 nan 8.190 nan 0.000 0.493 43 S N 3.835 119.534 115.700 -0.002 0.000 2.532 43 S HA 0.781 5.252 4.470 0.001 0.000 0.299 43 S C -0.872 173.723 174.600 -0.008 0.000 1.105 43 S CA -0.823 57.335 58.200 -0.071 0.000 1.018 43 S CB 1.464 64.603 63.200 -0.101 0.000 1.021 43 S HN 0.648 nan 8.310 nan 0.000 0.483 44 I N 2.220 122.777 120.570 -0.021 0.000 2.378 44 I HA 0.370 4.541 4.170 0.001 0.000 0.291 44 I C 0.378 176.620 176.117 0.208 0.000 0.992 44 I CA -0.396 60.994 61.300 0.151 0.000 1.154 44 I CB 1.848 40.018 38.000 0.283 0.000 1.315 44 I HN 0.839 nan 8.210 nan 0.000 0.448 45 E N 4.338 124.667 120.200 0.216 0.000 2.693 45 E HA 0.188 4.539 4.350 0.001 0.000 0.214 45 E C -0.599 176.117 176.600 0.193 0.000 0.990 45 E CA -0.180 56.335 56.400 0.191 0.000 1.047 45 E CB 0.735 30.532 29.700 0.161 0.000 1.039 45 E HN 0.721 nan 8.360 nan 0.000 0.475 46 S N -2.347 113.484 115.700 0.218 0.000 2.707 46 S HA 0.138 4.608 4.470 0.001 0.000 0.270 46 S C 0.372 175.076 174.600 0.172 0.000 1.031 46 S CA -0.656 57.650 58.200 0.176 0.000 0.866 46 S CB 0.959 64.266 63.200 0.177 0.000 1.114 46 S HN -0.113 nan 8.310 nan 0.000 0.465 47 S N 0.521 116.295 115.700 0.123 0.000 2.356 47 S HA 0.051 4.521 4.470 0.001 0.000 0.223 47 S C 2.108 176.781 174.600 0.122 0.000 1.032 47 S CA 1.758 60.016 58.200 0.097 0.000 1.005 47 S CB -1.203 62.035 63.200 0.063 0.000 0.867 47 S HN 1.106 nan 8.310 nan 0.000 0.449 48 G N 0.959 109.858 108.800 0.165 0.000 2.446 48 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 48 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 48 G C 1.243 176.231 174.900 0.145 0.000 1.168 48 G CA 1.053 46.279 45.100 0.210 0.000 0.771 48 G HN 0.552 nan 8.290 nan 0.000 0.551 49 E N 0.092 120.474 120.200 0.304 0.000 2.077 49 E HA -0.054 4.296 4.350 0.001 0.000 0.193 49 E C 2.727 179.401 176.600 0.123 0.000 0.989 49 E CA 0.842 57.397 56.400 0.258 0.000 0.800 49 E CB -0.448 29.487 29.700 0.393 0.000 0.746 49 E HN 0.349 nan 8.360 nan 0.000 0.452 50 G N 0.947 109.848 108.800 0.168 0.000 2.440 50 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 50 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 50 G C 1.107 176.054 174.900 0.078 0.000 1.154 50 G CA 1.157 46.359 45.100 0.170 0.000 0.767 50 G HN 0.245 nan 8.290 nan 0.000 0.552 51 D N 0.186 120.607 120.400 0.035 0.000 2.084 51 D HA -0.112 4.529 4.640 0.001 0.000 0.194 51 D C 1.983 178.231 176.300 -0.087 0.000 0.990 51 D CA 0.576 54.568 54.000 -0.013 0.000 0.826 51 D CB -0.612 40.185 40.800 -0.005 0.000 0.971 51 D HN 0.287 nan 8.370 nan 0.000 0.453 52 F N 1.731 121.483 119.950 -0.329 0.000 2.091 52 F HA -0.251 4.276 4.527 0.001 0.000 0.299 52 F C 2.201 177.802 175.800 -0.331 0.000 1.103 52 F CA 1.148 58.875 58.000 -0.455 0.000 1.228 52 F CB -0.313 38.128 39.000 -0.932 0.000 0.984 52 F HN -0.206 nan 8.300 nan 0.000 0.477 53 V N 0.415 120.180 119.914 -0.249 0.000 2.343 53 V HA -0.314 3.806 4.120 0.001 0.000 0.247 53 V C 2.719 178.689 176.094 -0.208 0.000 1.051 53 V CA 1.807 63.963 62.300 -0.239 0.000 1.036 53 V CB -1.488 30.315 31.823 -0.033 0.000 0.654 53 V HN 0.517 nan 8.190 nan 0.000 0.451 54 A N -0.920 121.828 122.820 -0.120 0.000 1.873 54 A HA -0.259 4.062 4.320 0.001 0.000 0.215 54 A C 2.156 179.652 177.584 -0.145 0.000 1.186 54 A CA 1.813 53.809 52.037 -0.069 0.000 0.616 54 A CB -0.485 18.510 19.000 -0.008 0.000 0.823 54 A HN 0.612 nan 8.150 nan 0.000 0.442 55 Q N -0.995 118.672 119.800 -0.222 0.000 1.985 55 Q HA -0.250 4.091 4.340 0.001 0.000 0.207 55 Q C 2.158 177.975 176.000 -0.304 0.000 0.996 55 Q CA 1.729 57.382 55.803 -0.251 0.000 0.851 55 Q CB -0.538 28.018 28.738 -0.303 0.000 0.921 55 Q HN 0.566 nan 8.270 nan 0.000 0.418 56 L N 0.633 121.554 121.223 -0.503 0.000 2.043 56 L HA -0.204 4.137 4.340 0.001 0.000 0.212 56 L C 2.228 178.939 176.870 -0.264 0.000 1.075 56 L CA 1.440 56.013 54.840 -0.445 0.000 0.752 56 L CB -0.491 41.197 42.059 -0.618 0.000 0.891 56 L HN 0.024 nan 8.230 nan 0.000 0.432 57 V N 0.100 119.887 119.914 -0.212 0.000 2.220 57 V HA -0.355 3.765 4.120 0.001 0.000 0.246 57 V C 2.669 178.727 176.094 -0.060 0.000 1.049 57 V CA 1.945 64.174 62.300 -0.117 0.000 1.003 57 V CB -1.380 30.411 31.823 -0.054 0.000 0.634 57 V HN 0.625 nan 8.190 nan 0.000 0.444 58 A N -1.208 121.583 122.820 -0.048 0.000 2.245 58 A HA -0.255 4.065 4.320 0.001 0.000 0.217 58 A C 2.201 179.749 177.584 -0.059 0.000 1.171 58 A CA 2.089 54.108 52.037 -0.031 0.000 0.688 58 A CB -0.419 18.557 19.000 -0.040 0.000 0.781 58 A HN 0.754 nan 8.150 nan 0.000 0.479 59 E N -1.542 118.602 120.200 -0.093 0.000 2.354 59 E HA 0.037 4.387 4.350 0.001 0.000 0.203 59 E C 1.349 177.891 176.600 -0.098 0.000 0.841 59 E CA -0.045 56.298 56.400 -0.095 0.000 1.046 59 E CB 0.151 29.782 29.700 -0.116 0.000 1.040 59 E HN 0.243 nan 8.360 nan 0.000 0.504 60 K N 0.408 120.731 120.400 -0.127 0.000 2.361 60 K HA 0.222 4.543 4.320 0.001 0.000 0.196 60 K C 0.415 176.941 176.600 -0.123 0.000 1.039 60 K CA 0.280 56.480 56.287 -0.144 0.000 1.001 60 K CB 0.758 33.132 32.500 -0.210 0.000 0.795 60 K HN 0.238 nan 8.250 nan 0.000 0.495 61 I N 1.832 122.355 120.570 -0.078 0.000 2.388 61 I HA 0.143 4.314 4.170 0.001 0.000 0.281 61 I C 0.462 176.599 176.117 0.034 0.000 1.046 61 I CA -0.188 61.102 61.300 -0.017 0.000 1.187 61 I CB 1.079 39.094 38.000 0.025 0.000 1.351 61 I HN -0.173 nan 8.210 nan 0.000 0.472 62 K N 2.119 122.516 120.400 -0.006 0.000 2.393 62 K HA 0.057 4.378 4.320 0.001 0.000 0.193 62 K C 1.153 177.737 176.600 -0.027 0.000 1.026 62 K CA 0.123 56.397 56.287 -0.023 0.000 1.064 62 K CB 0.169 32.647 32.500 -0.037 0.000 0.833 62 K HN 0.690 nan 8.250 nan 0.000 0.521 63 T N -0.957 113.603 114.554 0.010 0.000 2.652 63 T HA 0.087 4.438 4.350 0.001 0.000 0.319 63 T C 0.552 175.228 174.700 -0.039 0.000 1.029 63 T CA -0.718 61.387 62.100 0.008 0.000 0.990 63 T CB 1.054 69.954 68.868 0.052 0.000 1.098 63 T HN 0.071 nan 8.240 nan 0.000 0.520 64 S N 0.379 116.044 115.700 -0.058 0.000 2.501 64 S HA 0.764 5.235 4.470 0.001 0.000 0.301 64 S C -0.765 173.778 174.600 -0.095 0.000 1.096 64 S CA -0.934 57.143 58.200 -0.205 0.000 1.063 64 S CB 0.539 63.640 63.200 -0.165 0.000 1.042 64 S HN 1.076 nan 8.310 nan 0.000 0.494 65 F N 0.744 120.633 119.950 -0.101 0.000 3.306 65 F HA 0.673 5.201 4.527 0.001 0.000 0.326 65 F C 0.031 175.720 175.800 -0.185 0.000 1.169 65 F CA -1.054 56.873 58.000 -0.121 0.000 0.883 65 F CB 0.399 39.333 39.000 -0.111 0.000 1.505 65 F HN 0.410 nan 8.300 nan 0.000 0.504 66 Q N -0.721 119.235 119.800 0.261 0.000 2.471 66 Q HA 0.393 4.734 4.340 0.001 0.000 0.259 66 Q C -1.167 174.666 176.000 -0.278 0.000 0.850 66 Q CA 0.648 56.342 55.803 -0.181 0.000 0.981 66 Q CB 0.673 29.142 28.738 -0.447 0.000 1.180 66 Q HN 0.623 nan 8.270 nan 0.000 0.571 67 Y N -1.149 119.217 120.300 0.110 0.000 2.634 67 Y HA 0.700 5.251 4.550 0.001 0.000 0.340 67 Y C -0.744 174.848 175.900 -0.513 0.000 1.058 67 Y CA -1.683 56.315 58.100 -0.169 0.000 1.081 67 Y CB 1.965 40.247 38.460 -0.297 0.000 1.295 67 Y HN -0.383 nan 8.280 nan 0.000 0.487 68 V N 0.675 120.485 119.914 -0.172 0.000 2.445 68 V HA 0.147 4.268 4.120 0.001 0.000 0.283 68 V C -1.067 175.086 176.094 0.098 0.000 1.014 68 V CA -1.389 60.768 62.300 -0.238 0.000 0.852 68 V CB 0.598 32.248 31.823 -0.289 0.000 1.021 68 V HN 0.762 nan 8.190 nan 0.000 0.435 69 W N 4.495 125.881 121.300 0.144 0.000 2.493 69 W HA 0.121 4.781 4.660 0.001 0.000 0.337 69 W C 0.266 176.881 176.519 0.160 0.000 1.234 69 W CA 0.032 57.495 57.345 0.196 0.000 1.286 69 W CB 0.344 29.888 29.460 0.139 0.000 1.188 69 W HN 0.420 nan 8.180 nan 0.000 0.564 70 I N 2.836 123.738 120.570 0.555 0.000 2.947 70 I HA 0.394 4.565 4.170 0.001 0.000 0.314 70 I C 1.397 177.684 176.117 0.284 0.000 1.028 70 I CA -0.554 60.906 61.300 0.267 0.000 1.077 70 I CB 1.784 39.832 38.000 0.079 0.000 1.274 70 I HN 0.447 nan 8.210 nan 0.000 0.485 71 G N 4.528 113.395 108.800 0.113 0.000 2.848 71 G HA2 0.056 4.016 3.960 0.001 0.000 0.208 71 G HA3 0.056 4.016 3.960 0.001 0.000 0.208 71 G C 0.424 175.482 174.900 0.264 0.000 1.152 71 G CA -0.037 45.149 45.100 0.143 0.000 0.789 71 G HN 0.455 nan 8.290 nan 0.000 0.531 72 L N 0.418 121.721 121.223 0.133 0.000 2.326 72 L HA 0.662 5.002 4.340 0.001 0.000 0.278 72 L C 0.076 176.974 176.870 0.047 0.000 1.092 72 L CA -0.936 53.905 54.840 0.001 0.000 0.810 72 L CB 1.063 42.939 42.059 -0.306 0.000 1.153 72 L HN 0.063 nan 8.230 nan 0.000 0.439 73 R N 4.562 125.013 120.500 -0.082 0.000 2.698 73 R HA 0.498 4.839 4.340 0.001 0.000 0.275 73 R C -1.274 174.951 176.300 -0.125 0.000 1.001 73 R CA -0.750 55.177 56.100 -0.288 0.000 0.896 73 R CB 1.607 31.417 30.300 -0.817 0.000 1.218 73 R HN 0.629 nan 8.270 nan 0.000 0.462 74 I N 4.467 124.989 120.570 -0.080 0.000 2.496 74 I HA -0.007 4.164 4.170 0.001 0.000 0.285 74 I C 1.042 177.106 176.117 -0.087 0.000 1.080 74 I CA -0.263 61.021 61.300 -0.027 0.000 1.404 74 I CB 1.627 39.633 38.000 0.010 0.000 1.403 74 I HN 0.620 nan 8.210 nan 0.000 0.539 75 Q N 4.314 124.080 119.800 -0.056 0.000 2.123 75 Q HA 0.048 4.388 4.340 0.001 0.000 0.196 75 Q C 0.285 176.259 176.000 -0.044 0.000 0.958 75 Q CA 0.563 56.334 55.803 -0.053 0.000 0.841 75 Q CB -0.324 28.393 28.738 -0.035 0.000 0.915 75 Q HN 0.626 nan 8.270 nan 0.000 0.455 76 N N 2.051 120.730 118.700 -0.035 0.000 2.167 76 N HA -0.144 4.597 4.740 0.001 0.000 0.258 76 N C 0.624 176.114 175.510 -0.035 0.000 1.241 76 N CA 0.273 53.305 53.050 -0.030 0.000 0.829 76 N CB 0.462 38.931 38.487 -0.029 0.000 1.072 76 N HN -0.029 nan 8.380 nan 0.000 0.466 77 K N 1.410 121.795 120.400 -0.026 0.000 2.308 77 K HA 0.050 4.371 4.320 0.001 0.000 0.197 77 K C -0.209 176.378 176.600 -0.021 0.000 1.049 77 K CA 0.511 56.784 56.287 -0.022 0.000 0.991 77 K CB 0.113 32.605 32.500 -0.013 0.000 0.836 77 K HN 0.525 nan 8.250 nan 0.000 0.500 78 E N 0.904 121.092 120.200 -0.021 0.000 2.442 78 E HA -0.066 4.285 4.350 0.001 0.000 0.260 78 E C 0.981 177.560 176.600 -0.035 0.000 1.148 78 E CA 0.381 56.768 56.400 -0.021 0.000 0.976 78 E CB 0.204 29.890 29.700 -0.024 0.000 0.967 78 E HN 0.090 nan 8.360 nan 0.000 0.454 79 Q N 0.035 119.812 119.800 -0.037 0.000 2.124 79 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 79 Q C 0.036 175.992 176.000 -0.074 0.000 0.977 79 Q CA 1.342 57.112 55.803 -0.055 0.000 0.850 79 Q CB -0.150 28.556 28.738 -0.053 0.000 0.901 79 Q HN 0.560 nan 8.270 nan 0.000 0.429 80 Q N -1.501 118.252 119.800 -0.079 0.000 2.418 80 Q HA 0.366 4.707 4.340 0.001 0.000 0.282 80 Q C -1.409 174.539 176.000 -0.087 0.000 1.044 80 Q CA -0.841 54.908 55.803 -0.090 0.000 0.813 80 Q CB 1.130 29.800 28.738 -0.114 0.000 1.428 80 Q HN 0.108 nan 8.270 nan 0.000 0.402 81 C N 1.800 121.053 119.300 -0.077 0.000 2.138 81 C HA 0.828 5.289 4.460 0.001 0.000 0.398 81 C C -0.392 174.547 174.990 -0.086 0.000 1.029 81 C CA -0.593 58.384 59.018 -0.068 0.000 1.426 81 C CB -1.926 25.789 27.740 -0.043 0.000 1.652 81 C HN 0.642 nan 8.230 nan 0.000 0.486 82 R N 0.988 121.416 120.500 -0.120 0.000 2.569 82 R HA 0.315 4.656 4.340 0.001 0.000 0.293 82 R C 0.726 176.932 176.300 -0.157 0.000 1.186 82 R CA -0.008 56.003 56.100 -0.149 0.000 0.956 82 R CB 0.751 30.918 30.300 -0.222 0.000 1.196 82 R HN 0.522 nan 8.270 nan 0.000 0.444 83 S N 1.672 117.315 115.700 -0.096 0.000 2.447 83 S HA -0.017 4.454 4.470 0.001 0.000 0.233 83 S C 0.006 174.572 174.600 -0.056 0.000 1.006 83 S CA 0.889 59.053 58.200 -0.060 0.000 0.957 83 S CB -0.122 63.063 63.200 -0.025 0.000 0.773 83 S HN 0.610 nan 8.310 nan 0.000 0.507 84 E N -1.336 118.803 120.200 -0.101 0.000 2.429 84 E HA 0.391 4.741 4.350 0.001 0.000 0.276 84 E C -1.445 175.063 176.600 -0.153 0.000 0.953 84 E CA -0.929 55.443 56.400 -0.047 0.000 0.787 84 E CB 0.932 30.657 29.700 0.040 0.000 1.307 84 E HN 0.162 nan 8.360 nan 0.000 0.458 85 W N 0.197 121.499 121.300 0.003 0.000 2.298 85 W HA 0.213 4.874 4.660 0.001 0.000 0.358 85 W C 1.541 178.062 176.519 0.003 0.000 1.241 85 W CA -0.263 57.084 57.345 0.002 0.000 1.385 85 W CB 0.597 30.059 29.460 0.004 0.000 1.225 85 W HN 0.475 nan 8.180 nan 0.000 0.654 86 S N 0.676 116.545 115.700 0.281 0.000 2.400 86 S HA -0.234 4.237 4.470 0.001 0.000 0.232 86 S C 1.026 175.706 174.600 0.133 0.000 1.025 86 S CA 1.860 60.154 58.200 0.156 0.000 0.993 86 S CB -0.447 62.837 63.200 0.139 0.000 0.808 86 S HN 0.637 nan 8.310 nan 0.000 0.478 87 D N 0.492 120.988 120.400 0.160 0.000 2.319 87 D HA 0.402 5.043 4.640 0.001 0.000 0.230 87 D C 0.792 177.150 176.300 0.097 0.000 1.094 87 D CA 0.555 54.613 54.000 0.096 0.000 0.856 87 D CB -0.463 40.369 40.800 0.053 0.000 0.915 87 D HN 0.287 nan 8.370 nan 0.000 0.517 88 A N -1.009 121.889 122.820 0.130 0.000 3.021 88 A HA -0.203 4.118 4.320 0.001 0.000 0.257 88 A C 0.817 178.484 177.584 0.138 0.000 1.277 88 A CA 0.800 52.904 52.037 0.112 0.000 1.012 88 A CB -2.384 16.658 19.000 0.069 0.000 1.147 88 A HN 0.322 nan 8.150 nan 0.000 0.861 89 S N 0.669 116.487 115.700 0.195 0.000 2.603 89 S HA 0.537 5.008 4.470 0.001 0.000 0.268 89 S C 0.740 175.562 174.600 0.369 0.000 1.317 89 S CA 0.218 58.532 58.200 0.190 0.000 1.012 89 S CB 1.077 64.296 63.200 0.032 0.000 0.926 89 S HN 1.442 nan 8.310 nan 0.000 0.539 90 S N 0.855 116.724 115.700 0.282 0.000 2.457 90 S HA 0.352 4.823 4.470 0.001 0.000 0.289 90 S C -0.222 174.609 174.600 0.385 0.000 1.163 90 S CA -0.947 57.416 58.200 0.271 0.000 1.078 90 S CB 0.752 64.039 63.200 0.145 0.000 0.987 90 S HN 0.397 nan 8.310 nan 0.000 0.482 91 V N 4.732 124.826 119.914 0.299 0.000 2.399 91 V HA -0.001 4.120 4.120 0.001 0.000 0.245 91 V C 1.504 177.741 176.094 0.238 0.000 1.089 91 V CA 0.090 62.581 62.300 0.318 0.000 1.196 91 V CB -1.679 30.103 31.823 -0.069 0.000 1.221 91 V HN 1.012 nan 8.190 nan 0.000 0.482 92 N N 3.591 122.468 118.700 0.295 0.000 2.299 92 N HA -0.021 4.719 4.740 0.001 0.000 0.187 92 N C 0.003 175.678 175.510 0.274 0.000 1.099 92 N CA -0.041 53.136 53.050 0.212 0.000 0.867 92 N CB 0.489 39.074 38.487 0.162 0.000 0.974 92 N HN 0.664 nan 8.380 nan 0.000 0.477 93 Y N 0.560 120.959 120.300 0.165 0.000 2.354 93 Y HA 0.403 4.954 4.550 0.001 0.000 0.330 93 Y C -1.554 174.446 175.900 0.167 0.000 1.011 93 Y CA -0.889 57.292 58.100 0.135 0.000 1.099 93 Y CB 1.633 40.158 38.460 0.109 0.000 1.179 93 Y HN -0.114 nan 8.280 nan 0.000 0.442 94 E N 5.119 125.279 120.200 -0.067 0.000 2.234 94 E HA 0.190 4.540 4.350 0.001 0.000 0.266 94 E C -1.126 175.313 176.600 -0.268 0.000 0.877 94 E CA -0.794 55.462 56.400 -0.240 0.000 0.758 94 E CB 1.974 31.633 29.700 -0.067 0.000 1.170 94 E HN 0.734 nan 8.360 nan 0.000 0.415 95 N N 3.987 122.490 118.700 -0.328 0.000 2.433 95 N HA 0.150 4.890 4.740 0.001 0.000 0.270 95 N C -0.354 175.134 175.510 -0.037 0.000 1.354 95 N CA -0.091 52.889 53.050 -0.115 0.000 0.889 95 N CB 0.655 39.084 38.487 -0.095 0.000 1.285 95 N HN 0.464 nan 8.380 nan 0.000 0.503 96 L N 1.311 122.508 121.223 -0.042 0.000 2.473 96 L HA 0.115 4.455 4.340 0.001 0.000 0.265 96 L C -0.387 176.523 176.870 0.067 0.000 1.243 96 L CA -0.248 54.589 54.840 -0.005 0.000 0.822 96 L CB 0.284 42.314 42.059 -0.048 0.000 1.101 96 L HN 0.145 nan 8.230 nan 0.000 0.507 97 Y N 2.253 122.503 120.300 -0.084 0.000 2.320 97 Y HA 0.209 4.760 4.550 0.001 0.000 0.334 97 Y C 0.929 176.741 175.900 -0.148 0.000 1.055 97 Y CA -1.015 57.033 58.100 -0.087 0.000 1.143 97 Y CB 1.171 39.587 38.460 -0.073 0.000 1.193 97 Y HN 0.763 nan 8.280 nan 0.000 0.477 98 K N 2.813 123.071 120.400 -0.237 0.000 2.169 98 K HA -0.312 4.008 4.320 0.001 0.000 0.213 98 K C 1.130 177.165 176.600 -0.941 0.000 1.050 98 K CA 2.713 58.742 56.287 -0.430 0.000 0.935 98 K CB -0.057 32.320 32.500 -0.204 0.000 0.722 98 K HN 0.946 nan 8.250 nan 0.000 0.468 99 Q N -1.412 117.453 119.800 -1.558 0.000 2.402 99 Q HA 0.119 4.459 4.340 0.001 0.000 0.206 99 Q C 1.748 177.092 176.000 -1.093 0.000 0.919 99 Q CA 0.650 55.394 55.803 -1.765 0.000 0.923 99 Q CB 0.395 28.505 28.738 -1.046 0.000 1.048 99 Q HN 0.192 nan 8.270 nan 0.000 0.515 100 S N 0.663 115.956 115.700 -0.678 0.000 2.555 100 S HA -0.007 4.464 4.470 0.001 0.000 0.230 100 S C 0.818 175.265 174.600 -0.254 0.000 0.978 100 S CA 0.046 58.085 58.200 -0.267 0.000 0.934 100 S CB 0.073 63.250 63.200 -0.037 0.000 0.766 100 S HN 0.163 nan 8.310 nan 0.000 0.533 101 S N 1.887 117.367 115.700 -0.368 0.000 2.473 101 S HA 0.332 4.803 4.470 0.001 0.000 0.312 101 S C -0.744 173.740 174.600 -0.193 0.000 1.087 101 S CA -0.687 57.371 58.200 -0.236 0.000 1.077 101 S CB -0.148 62.930 63.200 -0.203 0.000 1.065 101 S HN 0.282 nan 8.310 nan 0.000 0.510 102 K N 4.158 124.482 120.400 -0.127 0.000 2.281 102 K HA 0.336 4.657 4.320 0.001 0.000 0.272 102 K C 0.214 176.728 176.600 -0.143 0.000 1.048 102 K CA -0.401 55.839 56.287 -0.077 0.000 0.898 102 K CB 1.132 33.579 32.500 -0.089 0.000 1.128 102 K HN 0.474 nan 8.250 nan 0.000 0.460 103 K N 1.084 121.393 120.400 -0.151 0.000 2.469 103 K HA 0.193 4.514 4.320 0.001 0.000 0.204 103 K C -0.572 175.800 176.600 -0.381 0.000 1.047 103 K CA -0.278 55.870 56.287 -0.231 0.000 1.072 103 K CB 0.662 33.051 32.500 -0.185 0.000 0.863 103 K HN 0.402 nan 8.250 nan 0.000 0.530 104 c N 1.541 119.887 118.600 -0.422 0.000 2.340 104 c HA 0.454 5.024 4.570 0.001 0.000 0.323 104 c C -0.264 173.740 174.090 -0.145 0.000 1.260 104 c CA -1.128 54.831 56.329 -0.617 0.000 1.464 104 c CB -0.507 41.308 42.510 -1.157 0.000 2.156 104 c HN 0.304 nan 8.230 nan 0.000 0.476 105 Y N 1.728 122.026 120.300 -0.004 0.000 2.300 105 Y HA 0.587 5.137 4.550 0.001 0.000 0.328 105 Y C 0.710 176.853 175.900 0.406 0.000 1.270 105 Y CA 0.237 58.454 58.100 0.195 0.000 1.352 105 Y CB 0.652 39.178 38.460 0.111 0.000 1.286 105 Y HN 0.846 nan 8.280 nan 0.000 0.536 106 A N 1.283 124.395 122.820 0.485 0.000 2.601 106 A HA 0.660 4.981 4.320 0.001 0.000 0.291 106 A C -1.860 176.020 177.584 0.494 0.000 1.075 106 A CA -0.966 51.333 52.037 0.437 0.000 0.671 106 A CB 0.859 20.000 19.000 0.236 0.000 1.277 106 A HN 0.639 nan 8.150 nan 0.000 0.417 107 L N 1.304 122.777 121.223 0.416 0.000 2.326 107 L HA 0.490 4.831 4.340 0.001 0.000 0.278 107 L C 0.457 177.601 176.870 0.457 0.000 1.092 107 L CA -0.416 54.694 54.840 0.451 0.000 0.810 107 L CB 1.158 43.390 42.059 0.288 0.000 1.153 107 L HN 0.760 nan 8.230 nan 0.000 0.439 108 K N 3.042 123.711 120.400 0.448 0.000 2.221 108 K HA 0.300 4.621 4.320 0.001 0.000 0.258 108 K C -0.704 175.935 176.600 0.064 0.000 0.944 108 K CA -0.919 55.449 56.287 0.135 0.000 0.823 108 K CB 1.804 34.115 32.500 -0.316 0.000 1.113 108 K HN 0.288 nan 8.250 nan 0.000 0.431 109 K N 1.809 122.228 120.400 0.033 0.000 2.350 109 K HA 0.220 4.540 4.320 0.001 0.000 0.279 109 K C 0.562 177.089 176.600 -0.122 0.000 1.027 109 K CA 1.496 57.778 56.287 -0.009 0.000 0.969 109 K CB 0.546 32.922 32.500 -0.208 0.000 0.954 109 K HN 0.822 nan 8.250 nan 0.000 0.474 110 G N 1.872 110.626 108.800 -0.077 0.000 2.229 110 G HA2 -0.217 3.743 3.960 0.001 0.000 0.189 110 G HA3 -0.217 3.743 3.960 0.001 0.000 0.189 110 G C 0.152 175.045 174.900 -0.012 0.000 1.000 110 G CA 0.178 45.234 45.100 -0.074 0.000 0.663 110 G HN 0.972 nan 8.290 nan 0.000 0.493 111 T N -2.591 111.985 114.554 0.037 0.000 2.841 111 T HA 0.661 5.011 4.350 0.001 0.000 0.276 111 T C 0.901 175.656 174.700 0.093 0.000 1.003 111 T CA 0.317 62.477 62.100 0.101 0.000 0.995 111 T CB 1.641 70.642 68.868 0.222 0.000 1.260 111 T HN -0.119 nan 8.240 nan 0.000 0.581 112 E N 0.177 120.438 120.200 0.102 0.000 2.418 112 E HA 0.089 4.439 4.350 0.001 0.000 0.197 112 E C 0.718 177.377 176.600 0.099 0.000 1.026 112 E CA 0.183 56.628 56.400 0.075 0.000 0.862 112 E CB -0.581 29.154 29.700 0.060 0.000 0.799 112 E HN 0.681 nan 8.360 nan 0.000 0.518 113 L N 0.146 121.465 121.223 0.160 0.000 3.598 113 L HA -0.266 4.074 4.340 0.001 0.000 0.422 113 L C 0.615 177.606 176.870 0.203 0.000 1.262 113 L CA 0.380 55.341 54.840 0.201 0.000 0.889 113 L CB -1.408 40.737 42.059 0.143 0.000 1.857 113 L HN 0.177 nan 8.230 nan 0.000 0.858 114 R N -1.523 119.094 120.500 0.195 0.000 2.538 114 R HA 0.197 4.537 4.340 0.001 0.000 0.372 114 R C 0.247 176.578 176.300 0.052 0.000 0.950 114 R CA 0.577 56.769 56.100 0.154 0.000 1.168 114 R CB 1.129 31.472 30.300 0.073 0.000 1.542 114 R HN 0.399 nan 8.270 nan 0.000 0.536 115 T N -1.503 113.116 114.554 0.109 0.000 2.841 115 T HA 0.457 4.807 4.350 0.001 0.000 0.283 115 T C -0.659 174.097 174.700 0.094 0.000 1.000 115 T CA -0.688 61.335 62.100 -0.128 0.000 0.977 115 T CB 1.550 70.299 68.868 -0.197 0.000 0.979 115 T HN 0.067 nan 8.240 nan 0.000 0.446 116 W N 2.949 124.198 121.300 -0.086 0.000 2.308 116 W HA 0.506 5.166 4.660 0.001 0.000 0.311 116 W C -1.143 175.401 176.519 0.043 0.000 1.088 116 W CA -2.318 55.088 57.345 0.102 0.000 1.309 116 W CB -0.685 28.884 29.460 0.181 0.000 1.229 116 W HN 0.565 nan 8.180 nan 0.000 0.427 117 F N 4.151 124.354 119.950 0.422 0.000 2.408 117 F HA 0.185 4.713 4.527 0.002 0.000 0.344 117 F C 1.233 176.998 175.800 -0.059 0.000 1.112 117 F CA -0.748 57.368 58.000 0.194 0.000 1.096 117 F CB 0.777 39.875 39.000 0.163 0.000 1.129 117 F HN 0.227 nan 8.300 nan 0.000 0.486 118 N N 3.298 121.882 118.700 -0.194 0.000 2.488 118 N HA 0.458 5.199 4.740 0.001 0.000 0.274 118 N C -0.843 174.498 175.510 -0.282 0.000 1.111 118 N CA -0.313 52.319 53.050 -0.697 0.000 0.974 118 N CB 1.707 39.609 38.487 -0.974 0.000 1.089 118 N HN 0.517 nan 8.380 nan 0.000 0.465 119 V N -0.695 119.084 119.914 -0.225 0.000 3.182 119 V HA 0.462 4.583 4.120 0.001 0.000 0.308 119 V C -0.556 175.589 176.094 0.084 0.000 1.240 119 V CA -1.393 60.837 62.300 -0.116 0.000 1.063 119 V CB 1.288 32.893 31.823 -0.362 0.000 1.076 119 V HN 0.665 nan 8.190 nan 0.000 0.446 120 Y N 0.181 120.464 120.300 -0.029 0.000 2.632 120 Y HA 0.114 4.665 4.550 0.001 0.000 0.329 120 Y C 1.512 177.525 175.900 0.188 0.000 1.174 120 Y CA -0.081 58.028 58.100 0.015 0.000 1.469 120 Y CB 1.221 39.673 38.460 -0.013 0.000 1.242 120 Y HN 0.894 nan 8.280 nan 0.000 0.540 121 c N 4.450 123.122 118.600 0.121 0.000 2.435 121 c HA -0.112 4.459 4.570 0.001 0.000 0.279 121 c C 2.660 176.656 174.090 -0.156 0.000 1.321 121 c CA 1.011 57.319 56.329 -0.035 0.000 1.752 121 c CB -1.533 40.871 42.510 -0.176 0.000 1.959 121 c HN 1.179 nan 8.230 nan 0.000 0.500 122 G N 0.904 109.189 108.800 -0.858 0.000 2.553 122 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 122 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 122 G C 0.740 175.506 174.900 -0.223 0.000 1.195 122 G CA 0.188 44.885 45.100 -0.671 0.000 0.779 122 G HN 0.616 nan 8.290 nan 0.000 0.577 123 R N 1.227 121.607 120.500 -0.199 0.000 2.503 123 R HA 0.023 4.364 4.340 0.001 0.000 0.271 123 R C -0.453 175.939 176.300 0.153 0.000 0.960 123 R CA 0.681 56.798 56.100 0.028 0.000 1.104 123 R CB 0.156 30.482 30.300 0.043 0.000 0.879 123 R HN 0.477 nan 8.270 nan 0.000 0.420 124 E N 2.480 122.740 120.200 0.100 0.000 2.081 124 E HA 0.158 4.508 4.350 0.001 0.000 0.276 124 E C -0.855 175.763 176.600 0.030 0.000 0.950 124 E CA -0.502 55.980 56.400 0.137 0.000 0.776 124 E CB 1.093 30.864 29.700 0.120 0.000 1.094 124 E HN 0.450 nan 8.360 nan 0.000 0.402 125 N N 2.913 121.563 118.700 -0.083 0.000 2.405 125 N HA 0.376 5.116 4.740 0.001 0.000 0.285 125 N C -2.570 172.890 175.510 -0.083 0.000 1.262 125 N CA -1.569 51.347 53.050 -0.223 0.000 0.773 125 N CB 1.264 39.409 38.487 -0.570 0.000 1.490 125 N HN 0.150 nan 8.380 nan 0.000 0.486 126 P HA 0.264 nan 4.420 nan 0.000 0.310 126 P C -0.954 176.360 177.300 0.023 0.000 1.309 126 P CA 0.140 63.118 63.100 -0.204 0.000 0.753 126 P CB 0.319 31.779 31.700 -0.401 0.000 1.491 127 F N -5.643 114.271 119.950 -0.059 0.000 2.878 127 F HA 0.515 5.043 4.527 0.001 0.000 0.322 127 F C -1.993 173.824 175.800 0.028 0.000 1.154 127 F CA -1.308 56.713 58.000 0.035 0.000 0.896 127 F CB 0.190 39.272 39.000 0.137 0.000 1.313 127 F HN -0.003 nan 8.300 nan 0.000 0.451 128 V N 1.387 121.474 119.914 0.289 0.000 2.555 128 V HA 0.585 4.706 4.120 0.001 0.000 0.302 128 V C -0.589 175.712 176.094 0.345 0.000 1.038 128 V CA -0.711 61.710 62.300 0.201 0.000 0.887 128 V CB 1.531 33.435 31.823 0.135 0.000 0.991 128 V HN 1.114 nan 8.190 nan 0.000 0.434 129 c N 4.808 123.634 118.600 0.377 0.000 2.399 129 c HA 0.842 5.413 4.570 0.001 0.000 0.348 129 c C -0.258 174.176 174.090 0.573 0.000 1.183 129 c CA -0.515 56.106 56.329 0.488 0.000 2.023 129 c CB 1.133 44.041 42.510 0.665 0.000 2.361 129 c HN 1.028 nan 8.230 nan 0.000 0.521 130 K N 2.936 123.634 120.400 0.496 0.000 2.543 130 K HA 0.566 4.887 4.320 0.001 0.000 0.255 130 K C -1.846 174.853 176.600 0.166 0.000 0.934 130 K CA -0.475 55.975 56.287 0.272 0.000 0.810 130 K CB 1.653 34.211 32.500 0.098 0.000 1.315 130 K HN 0.860 nan 8.250 nan 0.000 0.433 131 Y N -1.208 119.032 120.300 -0.099 0.000 2.615 131 Y HA 0.564 5.114 4.550 0.001 0.000 0.341 131 Y C -1.306 174.537 175.900 -0.096 0.000 1.089 131 Y CA -0.966 57.043 58.100 -0.151 0.000 1.049 131 Y CB 1.986 40.245 38.460 -0.335 0.000 1.296 131 Y HN 0.323 nan 8.280 nan 0.000 0.470 132 T N 4.726 119.412 114.554 0.221 0.000 2.753 132 T HA 0.348 4.698 4.350 0.001 0.000 0.297 132 T C -2.818 171.933 174.700 0.084 0.000 0.981 132 T CA -1.437 60.737 62.100 0.122 0.000 0.956 132 T CB 0.840 69.811 68.868 0.170 0.000 0.936 132 T HN 0.428 nan 8.240 nan 0.000 0.463 133 P HA 0.231 nan 4.420 nan 0.000 0.276 133 P C -0.279 176.895 177.300 -0.209 0.000 1.253 133 P CA -0.263 62.757 63.100 -0.133 0.000 0.766 133 P CB 0.887 32.322 31.700 -0.442 0.000 0.845 134 E N 2.552 122.692 120.200 -0.100 0.000 2.343 134 E HA 0.334 4.685 4.350 0.001 0.000 0.269 134 E C -0.818 175.721 176.600 -0.102 0.000 1.047 134 E CA -0.193 56.147 56.400 -0.100 0.000 0.874 134 E CB 0.592 30.256 29.700 -0.060 0.000 1.033 134 E HN 0.429 nan 8.360 nan 0.000 0.409 135 C N 0.000 119.242 119.300 -0.096 0.000 2.653 135 C HA 0.000 4.461 4.460 0.001 0.000 0.325 135 C CA 0.000 58.977 59.018 -0.068 0.000 1.963 135 C CB 0.000 27.689 27.740 -0.084 0.000 2.134 135 C HN 0.000 nan 8.230 nan 0.000 0.568