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 2eiu_1_G DATA FIRST_RESID 3 DATA SEQUENCE AIFTHEGKVE GVPGNYPLTA ENLFRIGLAL CTLWILDKEI EEPTLSIPET DATA SEQUENCE NFVTLALSVG FMNAGGSVNV GKGGDIKLFL QKGEIYVLEF QPLSETDIKK DATA SEQUENCE LESILFGRAP IPKKTGEDIG SFKC 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.664 177.584 0.133 0.000 1.274 3 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 3 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 4 I N -2.597 118.167 120.570 0.323 0.000 4.526 4 I HA 0.498 4.668 4.170 -0.000 0.000 0.330 4 I C -0.260 175.953 176.117 0.160 0.000 1.323 4 I CA -0.124 61.337 61.300 0.269 0.000 1.218 4 I CB 0.249 38.397 38.000 0.247 0.000 1.233 4 I HN 0.330 nan 8.210 nan 0.000 0.430 5 F N 3.509 123.523 119.950 0.108 0.000 2.384 5 F HA 0.386 4.913 4.527 -0.000 0.000 0.338 5 F C 1.522 177.359 175.800 0.062 0.000 1.103 5 F CA -0.451 57.602 58.000 0.088 0.000 1.157 5 F CB 1.329 40.389 39.000 0.098 0.000 1.167 5 F HN 0.030 nan 8.300 nan 0.000 0.529 6 T N -1.495 113.155 114.554 0.161 0.000 2.754 6 T HA 0.081 4.431 4.350 -0.000 0.000 0.286 6 T C 1.031 175.778 174.700 0.078 0.000 0.997 6 T CA -0.206 61.939 62.100 0.074 0.000 0.982 6 T CB 0.565 69.390 68.868 -0.073 0.000 1.027 6 T HN 0.755 nan 8.240 nan 0.000 0.529 7 H N -1.052 118.074 119.070 0.094 0.000 2.545 7 H HA 0.134 4.690 4.556 -0.000 0.000 0.282 7 H C 1.354 176.729 175.328 0.077 0.000 1.020 7 H CA 1.240 57.334 56.048 0.077 0.000 1.243 7 H CB -0.403 29.390 29.762 0.052 0.000 1.377 7 H HN 0.778 nan 8.280 nan 0.000 0.581 8 E N 0.478 120.482 120.200 -0.326 0.000 2.489 8 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 8 E C 0.887 177.489 176.600 0.004 0.000 1.057 8 E CA 0.162 56.467 56.400 -0.158 0.000 0.866 8 E CB 0.449 30.010 29.700 -0.231 0.000 0.916 8 E HN 0.726 nan 8.360 nan 0.000 0.500 9 G N 2.086 110.940 108.800 0.091 0.000 2.204 9 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 9 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 9 G C -0.190 174.924 174.900 0.356 0.000 1.062 9 G CA 0.248 45.490 45.100 0.236 0.000 0.798 9 G HN 0.143 nan 8.290 nan 0.000 0.496 10 K N -1.259 119.279 120.400 0.231 0.000 2.480 10 K HA 0.719 5.039 4.320 -0.000 0.000 0.258 10 K C -0.668 175.814 176.600 -0.197 0.000 0.990 10 K CA -1.055 55.266 56.287 0.056 0.000 0.857 10 K CB 2.825 35.315 32.500 -0.018 0.000 1.384 10 K HN 0.062 nan 8.250 nan 0.000 0.446 11 V N 1.932 121.632 119.914 -0.357 0.000 2.384 11 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 11 V C -0.504 175.483 176.094 -0.179 0.000 1.020 11 V CA -0.580 61.483 62.300 -0.395 0.000 0.850 11 V CB 1.281 32.794 31.823 -0.516 0.000 0.987 11 V HN 0.684 nan 8.190 nan 0.000 0.436 12 E N 2.348 122.479 120.200 -0.115 0.000 2.299 12 E HA 0.863 5.213 4.350 -0.000 0.000 0.265 12 E C 0.001 176.584 176.600 -0.028 0.000 0.911 12 E CA -0.595 55.779 56.400 -0.043 0.000 0.789 12 E CB 2.740 32.426 29.700 -0.023 0.000 1.246 12 E HN 0.924 nan 8.360 nan 0.000 0.427 13 G N -0.295 108.512 108.800 0.011 0.000 2.337 13 G HA2 0.166 4.126 3.960 -0.000 0.000 0.298 13 G HA3 0.166 4.126 3.960 -0.000 0.000 0.298 13 G C -1.627 173.276 174.900 0.004 0.000 1.335 13 G CA -0.888 44.214 45.100 0.003 0.000 0.875 13 G HN 0.315 nan 8.290 nan 0.000 0.579 14 V N 1.997 121.898 119.914 -0.022 0.000 2.432 14 V HA 0.418 4.537 4.120 -0.000 0.000 0.275 14 V C -1.846 174.170 176.094 -0.130 0.000 1.043 14 V CA -1.203 61.056 62.300 -0.069 0.000 0.925 14 V CB 1.525 33.322 31.823 -0.043 0.000 0.985 14 V HN 0.540 nan 8.190 nan 0.000 0.466 15 P HA 0.156 nan 4.420 nan 0.000 0.260 15 P C 0.995 178.171 177.300 -0.207 0.000 1.172 15 P CA 1.609 64.547 63.100 -0.269 0.000 0.760 15 P CB 0.454 31.836 31.700 -0.530 0.000 0.773 16 G N 2.326 111.091 108.800 -0.059 0.000 2.279 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 16 G C 0.214 175.117 174.900 0.006 0.000 1.015 16 G CA -0.425 44.604 45.100 -0.119 0.000 0.621 16 G HN 0.546 nan 8.290 nan 0.000 0.506 17 N N -0.158 118.548 118.700 0.011 0.000 2.361 17 N HA 0.474 5.214 4.740 -0.000 0.000 0.302 17 N C -0.431 175.135 175.510 0.092 0.000 1.074 17 N CA -0.588 52.497 53.050 0.058 0.000 0.850 17 N CB 1.315 39.825 38.487 0.037 0.000 1.228 17 N HN 0.241 nan 8.380 nan 0.000 0.491 18 Y N 3.562 123.884 120.300 0.037 0.000 2.904 18 Y HA -0.032 4.518 4.550 -0.000 0.000 0.336 18 Y C -0.891 175.035 175.900 0.044 0.000 1.263 18 Y CA -0.317 57.810 58.100 0.046 0.000 1.547 18 Y CB 0.681 39.170 38.460 0.048 0.000 1.272 18 Y HN 0.491 nan 8.280 nan 0.000 0.596 19 P HA 0.008 nan 4.420 nan 0.000 0.253 19 P C -0.030 177.047 177.300 -0.372 0.000 1.260 19 P CA 0.775 63.268 63.100 -1.011 0.000 0.800 19 P CB 0.121 31.322 31.700 -0.832 0.000 1.162 20 L N 0.587 121.721 121.223 -0.148 0.000 2.912 20 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 20 L C 1.038 177.978 176.870 0.116 0.000 1.262 20 L CA -0.267 54.563 54.840 -0.017 0.000 1.058 20 L CB -0.492 41.566 42.059 -0.002 0.000 1.383 20 L HN -0.015 nan 8.230 nan 0.000 0.512 21 T N -3.819 110.800 114.554 0.108 0.000 2.828 21 T HA 0.383 4.733 4.350 -0.000 0.000 0.290 21 T C 1.462 176.277 174.700 0.192 0.000 1.019 21 T CA 0.017 62.236 62.100 0.198 0.000 1.031 21 T CB 2.232 71.205 68.868 0.175 0.000 1.001 21 T HN 0.172 nan 8.240 nan 0.000 0.531 22 A N 0.904 123.888 122.820 0.274 0.000 1.908 22 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 22 A C 2.230 179.862 177.584 0.081 0.000 1.181 22 A CA 1.695 53.775 52.037 0.072 0.000 0.627 22 A CB -0.971 18.115 19.000 0.143 0.000 0.818 22 A HN 0.977 nan 8.150 nan 0.000 0.445 23 E N -0.739 119.536 120.200 0.125 0.000 2.150 23 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 23 E C 1.884 178.604 176.600 0.201 0.000 0.985 23 E CA 1.107 57.611 56.400 0.173 0.000 0.814 23 E CB -0.194 29.585 29.700 0.131 0.000 0.752 23 E HN 0.675 nan 8.360 nan 0.000 0.466 24 N N 0.667 119.445 118.700 0.132 0.000 2.300 24 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 24 N C 1.628 177.158 175.510 0.035 0.000 1.016 24 N CA 0.595 53.689 53.050 0.073 0.000 0.876 24 N CB 0.072 38.579 38.487 0.033 0.000 0.979 24 N HN 0.067 nan 8.380 nan 0.000 0.432 25 L N -0.683 120.565 121.223 0.042 0.000 2.093 25 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 25 L C 1.975 178.889 176.870 0.073 0.000 1.085 25 L CA 0.795 55.651 54.840 0.026 0.000 0.755 25 L CB -0.549 41.485 42.059 -0.041 0.000 0.904 25 L HN 0.208 nan 8.230 nan 0.000 0.435 26 F N 1.207 121.138 119.950 -0.032 0.000 2.095 26 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 26 F C 2.628 178.432 175.800 0.006 0.000 1.104 26 F CA 1.540 59.531 58.000 -0.014 0.000 1.232 26 F CB -0.313 38.675 39.000 -0.021 0.000 0.987 26 F HN -0.126 nan 8.300 nan 0.000 0.475 27 R N 0.365 120.712 120.500 -0.255 0.000 2.075 27 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 27 R C 2.363 178.539 176.300 -0.205 0.000 1.126 27 R CA 1.896 57.788 56.100 -0.346 0.000 0.963 27 R CB -0.608 29.599 30.300 -0.154 0.000 0.858 27 R HN 0.380 nan 8.270 nan 0.000 0.435 28 I N 0.140 120.661 120.570 -0.082 0.000 2.286 28 I HA -0.184 3.985 4.170 -0.000 0.000 0.248 28 I C 2.521 178.627 176.117 -0.018 0.000 1.115 28 I CA 1.431 62.727 61.300 -0.007 0.000 1.392 28 I CB -0.568 37.472 38.000 0.065 0.000 1.065 28 I HN 0.312 nan 8.210 nan 0.000 0.418 29 G N 0.865 109.658 108.800 -0.012 0.000 2.402 29 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 29 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 29 G C 1.718 176.619 174.900 0.003 0.000 1.162 29 G CA 0.380 45.528 45.100 0.079 0.000 0.777 29 G HN 0.239 nan 8.290 nan 0.000 0.539 30 L N 0.606 121.707 121.223 -0.203 0.000 2.012 30 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 30 L C 3.431 180.206 176.870 -0.160 0.000 1.073 30 L CA 1.191 55.875 54.840 -0.261 0.000 0.748 30 L CB -0.369 41.420 42.059 -0.450 0.000 0.891 30 L HN 0.328 nan 8.230 nan 0.000 0.431 31 A N -0.363 122.386 122.820 -0.118 0.000 1.902 31 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 31 A C 2.163 179.747 177.584 0.000 0.000 1.181 31 A CA 1.572 53.579 52.037 -0.050 0.000 0.623 31 A CB -0.678 18.310 19.000 -0.021 0.000 0.818 31 A HN 0.321 nan 8.150 nan 0.000 0.443 32 L N -0.303 120.928 121.223 0.014 0.000 2.017 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 32 L C 2.609 179.582 176.870 0.172 0.000 1.073 32 L CA 2.299 57.181 54.840 0.071 0.000 0.745 32 L CB -0.986 41.051 42.059 -0.036 0.000 0.894 32 L HN 0.539 nan 8.230 nan 0.000 0.432 33 C N -1.016 118.275 119.300 -0.014 0.000 2.429 33 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 33 C C 2.724 177.652 174.990 -0.103 0.000 1.262 33 C CA 1.542 60.339 59.018 -0.368 0.000 1.733 33 C CB -1.087 26.073 27.740 -0.966 0.000 2.010 33 C HN 0.672 nan 8.230 nan 0.000 0.483 34 T N 1.239 115.746 114.554 -0.078 0.000 2.788 34 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 34 T C 1.579 176.291 174.700 0.020 0.000 1.044 34 T CA 1.651 63.727 62.100 -0.040 0.000 1.139 34 T CB -0.431 68.407 68.868 -0.051 0.000 0.867 34 T HN 0.537 nan 8.240 nan 0.000 0.454 35 L N -0.050 121.220 121.223 0.077 0.000 2.046 35 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 35 L C 2.163 179.070 176.870 0.060 0.000 1.077 35 L CA 1.607 56.492 54.840 0.075 0.000 0.747 35 L CB -0.637 41.508 42.059 0.144 0.000 0.896 35 L HN 0.407 nan 8.230 nan 0.000 0.432 36 W N -0.397 120.882 121.300 -0.035 0.000 2.402 36 W HA -0.144 4.516 4.660 0.000 0.000 0.286 36 W C 2.375 178.876 176.519 -0.030 0.000 1.221 36 W CA 1.299 58.636 57.345 -0.013 0.000 1.257 36 W CB 0.028 29.508 29.460 0.034 0.000 1.120 36 W HN 0.227 nan 8.180 nan 0.000 0.551 37 I N -0.183 120.447 120.570 0.101 0.000 2.233 37 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 37 I C 2.236 178.339 176.117 -0.024 0.000 1.093 37 I CA 1.081 62.395 61.300 0.024 0.000 1.380 37 I CB -0.594 37.402 38.000 -0.006 0.000 1.067 37 I HN -0.143 nan 8.210 nan 0.000 0.413 38 L N -0.211 120.990 121.223 -0.037 0.000 2.127 38 L HA -0.097 4.243 4.340 -0.000 0.000 0.203 38 L C 1.996 178.815 176.870 -0.085 0.000 1.080 38 L CA 1.262 56.070 54.840 -0.053 0.000 0.768 38 L CB -0.443 41.591 42.059 -0.042 0.000 0.924 38 L HN 0.195 nan 8.230 nan 0.000 0.444 39 D N -0.393 119.931 120.400 -0.127 0.000 2.216 39 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 39 D C 1.908 178.061 176.300 -0.244 0.000 0.960 39 D CA 0.704 54.599 54.000 -0.175 0.000 0.861 39 D CB 0.416 41.096 40.800 -0.200 0.000 0.985 39 D HN -0.087 nan 8.370 nan 0.000 0.493 40 K N 0.530 120.720 120.400 -0.350 0.000 2.367 40 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 40 K C 0.057 176.534 176.600 -0.205 0.000 1.027 40 K CA 0.164 56.209 56.287 -0.403 0.000 1.075 40 K CB 0.349 32.340 32.500 -0.849 0.000 0.845 40 K HN 0.239 nan 8.250 nan 0.000 0.529 41 E N 0.418 120.539 120.200 -0.132 0.000 2.791 41 E HA -0.194 4.156 4.350 -0.000 0.000 0.271 41 E C -0.677 175.913 176.600 -0.017 0.000 1.044 41 E CA 0.284 56.646 56.400 -0.062 0.000 0.814 41 E CB -1.591 28.075 29.700 -0.057 0.000 1.400 41 E HN 0.308 nan 8.360 nan 0.000 0.423 42 I N 1.155 121.735 120.570 0.017 0.000 2.307 42 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 42 I C 1.583 177.748 176.117 0.080 0.000 1.054 42 I CA -0.154 61.199 61.300 0.088 0.000 1.218 42 I CB 0.718 38.849 38.000 0.219 0.000 1.398 42 I HN 0.096 nan 8.210 nan 0.000 0.475 43 E N 4.430 124.657 120.200 0.044 0.000 2.171 43 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 43 E C -0.060 176.554 176.600 0.022 0.000 0.997 43 E CA 1.200 57.614 56.400 0.024 0.000 0.810 43 E CB 0.125 29.834 29.700 0.014 0.000 0.738 43 E HN 0.629 nan 8.360 nan 0.000 0.467 44 E N 0.959 121.185 120.200 0.043 0.000 3.108 44 E HA 0.183 4.533 4.350 -0.000 0.000 0.228 44 E C -2.471 174.175 176.600 0.076 0.000 1.176 44 E CA -1.487 54.935 56.400 0.036 0.000 0.881 44 E CB 1.293 31.012 29.700 0.032 0.000 1.354 44 E HN 0.107 nan 8.360 nan 0.000 0.400 45 P HA 0.027 nan 4.420 nan 0.000 0.272 45 P C -0.236 177.220 177.300 0.261 0.000 1.230 45 P CA -0.100 63.113 63.100 0.188 0.000 0.788 45 P CB 1.057 32.903 31.700 0.243 0.000 0.949 46 T N -0.719 113.954 114.554 0.198 0.000 2.861 46 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 46 T C -0.673 173.943 174.700 -0.140 0.000 1.003 46 T CA -0.857 61.315 62.100 0.120 0.000 0.977 46 T CB 1.222 70.101 68.868 0.019 0.000 0.996 46 T HN 0.320 nan 8.240 nan 0.000 0.448 47 L N 2.159 123.147 121.223 -0.393 0.000 2.341 47 L HA 0.786 5.126 4.340 -0.000 0.000 0.278 47 L C -0.180 176.447 176.870 -0.405 0.000 1.005 47 L CA -0.280 54.156 54.840 -0.674 0.000 0.818 47 L CB 2.095 43.321 42.059 -1.389 0.000 1.259 47 L HN 0.876 nan 8.230 nan 0.000 0.418 48 S N 6.065 121.565 115.700 -0.333 0.000 2.437 48 S HA 0.730 5.200 4.470 -0.000 0.000 0.305 48 S C -0.386 174.045 174.600 -0.282 0.000 1.109 48 S CA -0.788 57.244 58.200 -0.281 0.000 1.099 48 S CB 0.307 63.359 63.200 -0.247 0.000 1.004 48 S HN 0.639 nan 8.310 nan 0.000 0.475 49 I N 3.043 123.468 120.570 -0.242 0.000 2.562 49 I HA 0.611 4.781 4.170 -0.000 0.000 0.301 49 I C -1.989 174.017 176.117 -0.185 0.000 1.003 49 I CA -2.771 58.409 61.300 -0.199 0.000 1.127 49 I CB 2.236 40.172 38.000 -0.107 0.000 1.304 49 I HN 0.382 nan 8.210 nan 0.000 0.446 50 P HA -0.039 nan 4.420 nan 0.000 0.222 50 P C -0.215 177.035 177.300 -0.083 0.000 1.153 50 P CA 1.235 64.246 63.100 -0.148 0.000 0.798 50 P CB 0.281 31.886 31.700 -0.159 0.000 0.796 51 E N -1.700 118.470 120.200 -0.050 0.000 2.439 51 E HA 0.363 4.713 4.350 -0.000 0.000 0.279 51 E C -1.289 175.337 176.600 0.043 0.000 1.077 51 E CA -0.961 55.437 56.400 -0.004 0.000 0.849 51 E CB 0.390 30.087 29.700 -0.006 0.000 1.408 51 E HN -0.208 nan 8.360 nan 0.000 0.457 52 T N 0.328 114.924 114.554 0.070 0.000 2.801 52 T HA 0.604 4.954 4.350 -0.000 0.000 0.306 52 T C -0.608 174.141 174.700 0.081 0.000 1.020 52 T CA -0.641 61.517 62.100 0.098 0.000 0.948 52 T CB -0.306 68.633 68.868 0.118 0.000 0.962 52 T HN 0.599 nan 8.240 nan 0.000 0.465 53 N N 1.859 120.614 118.700 0.092 0.000 2.972 53 N HA 0.389 5.129 4.740 -0.000 0.000 0.262 53 N C 0.270 175.864 175.510 0.140 0.000 1.478 53 N CA -1.488 51.642 53.050 0.133 0.000 0.841 53 N CB 0.269 38.868 38.487 0.187 0.000 1.512 53 N HN 0.221 nan 8.380 nan 0.000 0.548 54 F N 0.548 120.519 119.950 0.035 0.000 2.091 54 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 54 F C 1.531 177.344 175.800 0.020 0.000 1.103 54 F CA 1.818 59.822 58.000 0.005 0.000 1.228 54 F CB -0.274 38.706 39.000 -0.032 0.000 0.984 54 F HN 0.239 nan 8.300 nan 0.000 0.477 55 V N 0.428 120.373 119.914 0.052 0.000 2.295 55 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 55 V C 2.656 178.715 176.094 -0.058 0.000 1.049 55 V CA 2.453 64.727 62.300 -0.042 0.000 1.024 55 V CB -1.380 30.557 31.823 0.190 0.000 0.648 55 V HN 0.656 nan 8.190 nan 0.000 0.447 56 T N -1.474 113.090 114.554 0.017 0.000 2.821 56 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 56 T C 1.872 176.580 174.700 0.015 0.000 1.046 56 T CA 1.413 63.523 62.100 0.017 0.000 1.139 56 T CB -0.430 68.458 68.868 0.034 0.000 0.871 56 T HN 0.357 nan 8.240 nan 0.000 0.454 57 L N 0.852 122.058 121.223 -0.028 0.000 2.109 57 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 57 L C 3.373 180.188 176.870 -0.092 0.000 1.086 57 L CA 1.081 55.887 54.840 -0.058 0.000 0.760 57 L CB -0.797 41.196 42.059 -0.111 0.000 0.910 57 L HN 0.384 nan 8.230 nan 0.000 0.437 58 A N 0.150 122.847 122.820 -0.205 0.000 1.902 58 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 58 A C 2.207 179.782 177.584 -0.015 0.000 1.181 58 A CA 1.625 53.547 52.037 -0.192 0.000 0.623 58 A CB -0.630 18.105 19.000 -0.442 0.000 0.818 58 A HN 0.327 nan 8.150 nan 0.000 0.443 59 L N -0.065 121.155 121.223 -0.006 0.000 2.056 59 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 59 L C 2.472 179.423 176.870 0.134 0.000 1.078 59 L CA 2.537 57.425 54.840 0.081 0.000 0.749 59 L CB -0.656 41.464 42.059 0.101 0.000 0.901 59 L HN 0.279 nan 8.230 nan 0.000 0.433 60 S N -1.000 114.772 115.700 0.120 0.000 2.368 60 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 60 S C 1.980 176.715 174.600 0.225 0.000 1.030 60 S CA 1.445 59.761 58.200 0.194 0.000 0.999 60 S CB -0.519 62.835 63.200 0.258 0.000 0.844 60 S HN 0.353 nan 8.310 nan 0.000 0.459 61 V N 1.635 121.642 119.914 0.155 0.000 2.332 61 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 61 V C 2.573 178.850 176.094 0.304 0.000 1.055 61 V CA 2.002 64.404 62.300 0.172 0.000 1.038 61 V CB -1.427 30.453 31.823 0.095 0.000 0.651 61 V HN 0.602 nan 8.190 nan 0.000 0.450 62 G N -1.429 107.581 108.800 0.351 0.000 2.394 62 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 62 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 62 G C 1.547 176.501 174.900 0.091 0.000 1.165 62 G CA 0.695 45.908 45.100 0.188 0.000 0.784 62 G HN 0.458 nan 8.290 nan 0.000 0.535 63 F N 1.134 121.092 119.950 0.014 0.000 2.134 63 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 63 F C 2.791 178.606 175.800 0.025 0.000 1.097 63 F CA 1.531 59.527 58.000 -0.006 0.000 1.264 63 F CB -0.033 38.966 39.000 -0.002 0.000 1.001 63 F HN 0.044 nan 8.300 nan 0.000 0.479 64 M N -0.451 119.282 119.600 0.222 0.000 2.132 64 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 64 M C 1.972 178.307 176.300 0.059 0.000 1.065 64 M CA 1.377 56.761 55.300 0.140 0.000 1.122 64 M CB -0.666 32.044 32.600 0.184 0.000 1.365 64 M HN 0.087 nan 8.290 nan 0.000 0.411 65 N N 0.838 119.597 118.700 0.098 0.000 2.272 65 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 65 N C 1.267 176.783 175.510 0.011 0.000 1.014 65 N CA 1.520 54.631 53.050 0.102 0.000 0.870 65 N CB 0.027 38.674 38.487 0.267 0.000 0.975 65 N HN 0.331 nan 8.380 nan 0.000 0.433 66 A N -1.229 121.543 122.820 -0.079 0.000 2.251 66 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 66 A C 1.397 178.891 177.584 -0.150 0.000 1.187 66 A CA 0.828 52.784 52.037 -0.136 0.000 0.823 66 A CB -0.156 18.715 19.000 -0.216 0.000 0.846 66 A HN 0.388 nan 8.150 nan 0.000 0.486 67 G N -2.247 106.475 108.800 -0.130 0.000 2.192 67 G HA2 0.024 3.984 3.960 -0.000 0.000 0.193 67 G HA3 0.024 3.984 3.960 -0.000 0.000 0.193 67 G C 0.610 175.429 174.900 -0.134 0.000 0.999 67 G CA 0.020 45.058 45.100 -0.103 0.000 0.659 67 G HN 1.289 nan 8.290 nan 0.000 0.503 68 G N 0.120 108.750 108.800 -0.284 0.000 2.451 68 G HA2 0.714 4.674 3.960 -0.000 0.000 0.303 68 G HA3 0.714 4.674 3.960 -0.000 0.000 0.303 68 G C 0.245 175.222 174.900 0.129 0.000 1.166 68 G CA 0.698 45.648 45.100 -0.249 0.000 0.884 68 G HN 1.414 nan 8.290 nan 0.000 0.514 69 S N -1.097 114.764 115.700 0.268 0.000 2.621 69 S HA 0.787 5.257 4.470 -0.000 0.000 0.302 69 S C -0.610 174.106 174.600 0.193 0.000 1.093 69 S CA -0.730 57.595 58.200 0.208 0.000 1.017 69 S CB 2.059 65.319 63.200 0.100 0.000 1.077 69 S HN 0.584 nan 8.310 nan 0.000 0.517 70 V N 2.048 121.999 119.914 0.062 0.000 2.914 70 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 70 V C -0.882 174.986 176.094 -0.376 0.000 1.084 70 V CA -0.920 61.299 62.300 -0.134 0.000 0.963 70 V CB 1.703 33.508 31.823 -0.030 0.000 1.025 70 V HN 1.140 nan 8.190 nan 0.000 0.432 71 N N 0.827 119.281 118.700 -0.410 0.000 2.329 71 N HA 0.639 5.379 4.740 -0.000 0.000 0.282 71 N C -1.602 173.667 175.510 -0.400 0.000 1.198 71 N CA -0.785 51.995 53.050 -0.450 0.000 0.790 71 N CB 2.177 40.507 38.487 -0.262 0.000 1.579 71 N HN 0.293 nan 8.380 nan 0.000 0.475 72 V N 0.674 120.369 119.914 -0.364 0.000 2.350 72 V HA 0.746 4.866 4.120 -0.000 0.000 0.276 72 V C 1.121 177.118 176.094 -0.162 0.000 1.028 72 V CA 0.305 62.471 62.300 -0.223 0.000 0.860 72 V CB 0.095 31.835 31.823 -0.138 0.000 0.990 72 V HN 1.200 nan 8.190 nan 0.000 0.453 73 G N 3.770 112.477 108.800 -0.154 0.000 2.164 73 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.154 73 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.154 73 G C -0.072 174.754 174.900 -0.124 0.000 1.014 73 G CA 0.017 45.042 45.100 -0.124 0.000 0.683 73 G HN 1.017 nan 8.290 nan 0.000 0.500 74 K N -1.890 118.418 120.400 -0.154 0.000 8.581 74 K HA 0.386 4.706 4.320 -0.000 0.000 0.689 74 K C 0.400 176.933 176.600 -0.111 0.000 2.515 74 K CA 0.946 57.150 56.287 -0.139 0.000 1.898 74 K CB -0.682 31.756 32.500 -0.104 0.000 2.265 74 K HN 2.238 nan 8.250 nan 0.000 0.359 75 G N 0.655 109.395 108.800 -0.100 0.000 2.298 75 G HA2 0.472 4.432 3.960 -0.000 0.000 0.309 75 G HA3 0.472 4.432 3.960 -0.000 0.000 0.309 75 G C 0.251 175.097 174.900 -0.091 0.000 1.279 75 G CA 0.439 45.495 45.100 -0.073 0.000 1.042 75 G HN 2.058 nan 8.290 nan 0.000 0.480 76 G N -1.124 107.632 108.800 -0.074 0.000 2.764 76 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 76 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 76 G C 0.354 175.208 174.900 -0.076 0.000 1.258 76 G CA 0.696 45.740 45.100 -0.093 0.000 0.846 76 G HN 1.205 nan 8.290 nan 0.000 0.596 77 D N 0.086 120.443 120.400 -0.073 0.000 2.219 77 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 77 D C 1.434 177.623 176.300 -0.186 0.000 0.970 77 D CA 1.594 55.575 54.000 -0.031 0.000 0.851 77 D CB 0.262 41.083 40.800 0.036 0.000 0.943 77 D HN 0.557 nan 8.370 nan 0.000 0.488 78 I N -0.100 120.252 120.570 -0.364 0.000 2.608 78 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 78 I C -0.190 175.775 176.117 -0.253 0.000 1.049 78 I CA -0.897 60.166 61.300 -0.395 0.000 1.063 78 I CB 2.743 40.327 38.000 -0.693 0.000 1.248 78 I HN -0.384 nan 8.210 nan 0.000 0.424 79 K N 5.172 125.486 120.400 -0.144 0.000 2.397 79 K HA 0.595 4.915 4.320 -0.000 0.000 0.253 79 K C -1.712 174.735 176.600 -0.255 0.000 0.932 79 K CA -0.748 55.392 56.287 -0.245 0.000 0.795 79 K CB 2.117 34.435 32.500 -0.303 0.000 1.159 79 K HN 0.507 nan 8.250 nan 0.000 0.424 80 L N 4.629 125.636 121.223 -0.361 0.000 2.289 80 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 80 L C -1.677 174.864 176.870 -0.549 0.000 1.049 80 L CA 0.158 54.745 54.840 -0.421 0.000 0.804 80 L CB 0.475 42.318 42.059 -0.360 0.000 1.195 80 L HN 0.532 nan 8.230 nan 0.000 0.428 81 F N 5.663 125.453 119.950 -0.266 0.000 2.482 81 F HA 0.639 5.166 4.527 -0.000 0.000 0.331 81 F C -0.504 175.161 175.800 -0.225 0.000 1.115 81 F CA -0.530 57.356 58.000 -0.191 0.000 0.955 81 F CB 1.909 40.825 39.000 -0.141 0.000 1.136 81 F HN 0.382 nan 8.300 nan 0.000 0.452 82 L N 3.438 124.644 121.223 -0.029 0.000 2.410 82 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 82 L C -1.260 175.526 176.870 -0.139 0.000 0.983 82 L CA -0.550 54.217 54.840 -0.121 0.000 0.822 82 L CB 1.820 43.780 42.059 -0.165 0.000 1.285 82 L HN 0.570 nan 8.230 nan 0.000 0.409 83 Q N 3.994 123.687 119.800 -0.179 0.000 2.357 83 Q HA 0.475 4.815 4.340 -0.000 0.000 0.266 83 Q C -1.150 174.651 176.000 -0.332 0.000 1.021 83 Q CA -0.276 55.416 55.803 -0.185 0.000 0.784 83 Q CB 1.219 29.890 28.738 -0.111 0.000 1.243 83 Q HN 0.633 nan 8.270 nan 0.000 0.465 84 K N 1.420 121.569 120.400 -0.419 0.000 2.362 84 K HA 0.873 5.193 4.320 -0.000 0.000 0.245 84 K C 0.060 176.525 176.600 -0.225 0.000 1.040 84 K CA -0.248 55.641 56.287 -0.663 0.000 0.961 84 K CB 0.607 32.761 32.500 -0.577 0.000 1.252 84 K HN 0.848 nan 8.250 nan 0.000 0.503 85 G N -1.032 107.758 108.800 -0.018 0.000 2.315 85 G HA2 0.042 4.002 3.960 -0.000 0.000 0.296 85 G HA3 0.042 4.002 3.960 -0.000 0.000 0.296 85 G C 0.570 175.587 174.900 0.196 0.000 1.289 85 G CA 0.053 45.203 45.100 0.083 0.000 0.996 85 G HN 0.487 nan 8.290 nan 0.000 0.487 86 E N -0.923 119.345 120.200 0.113 0.000 2.097 86 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 86 E C 1.361 178.031 176.600 0.116 0.000 1.000 86 E CA 1.804 58.259 56.400 0.092 0.000 0.804 86 E CB -0.169 29.561 29.700 0.050 0.000 0.740 86 E HN 0.780 nan 8.360 nan 0.000 0.454 87 I N 0.995 121.641 120.570 0.127 0.000 2.354 87 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 87 I C -0.862 175.383 176.117 0.212 0.000 1.007 87 I CA -1.768 59.610 61.300 0.130 0.000 1.167 87 I CB 0.234 38.274 38.000 0.067 0.000 1.320 87 I HN 0.144 nan 8.210 nan 0.000 0.458 88 Y N 5.210 125.500 120.300 -0.016 0.000 2.397 88 Y HA 0.266 4.815 4.550 -0.000 0.000 0.335 88 Y C 0.556 176.428 175.900 -0.046 0.000 1.213 88 Y CA -0.296 57.789 58.100 -0.024 0.000 1.391 88 Y CB 0.991 39.443 38.460 -0.014 0.000 1.293 88 Y HN 0.205 nan 8.280 nan 0.000 0.557 89 V N 5.717 125.645 119.914 0.023 0.000 2.482 89 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 89 V C -0.897 175.148 176.094 -0.083 0.000 1.026 89 V CA -0.890 61.390 62.300 -0.034 0.000 0.856 89 V CB 1.365 33.159 31.823 -0.049 0.000 1.001 89 V HN 0.381 nan 8.190 nan 0.000 0.424 90 L N 4.281 125.435 121.223 -0.115 0.000 2.307 90 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 90 L C 0.024 176.756 176.870 -0.232 0.000 1.023 90 L CA 0.086 54.796 54.840 -0.217 0.000 0.810 90 L CB 1.471 43.369 42.059 -0.267 0.000 1.231 90 L HN 0.704 nan 8.230 nan 0.000 0.423 91 E N 2.436 122.483 120.200 -0.254 0.000 2.256 91 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 91 E C -1.660 174.832 176.600 -0.180 0.000 0.877 91 E CA -0.592 55.752 56.400 -0.093 0.000 0.757 91 E CB 1.319 31.031 29.700 0.019 0.000 1.183 91 E HN 0.307 nan 8.360 nan 0.000 0.418 92 F N 1.567 121.648 119.950 0.218 0.000 2.450 92 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 92 F C 0.684 176.596 175.800 0.187 0.000 1.093 92 F CA -0.046 58.054 58.000 0.166 0.000 1.003 92 F CB 1.999 41.088 39.000 0.147 0.000 1.151 92 F HN 0.518 nan 8.300 nan 0.000 0.474 93 Q N 3.448 123.459 119.800 0.351 0.000 2.289 93 Q HA 0.624 4.964 4.340 -0.000 0.000 0.270 93 Q C -3.220 172.903 176.000 0.205 0.000 1.038 93 Q CA -2.012 53.964 55.803 0.289 0.000 0.812 93 Q CB 1.956 30.917 28.738 0.373 0.000 1.300 93 Q HN 0.398 nan 8.270 nan 0.000 0.427 94 P HA 0.751 nan 4.420 nan 0.000 0.292 94 P C -1.203 176.295 177.300 0.330 0.000 1.283 94 P CA -0.621 62.630 63.100 0.251 0.000 0.835 94 P CB 1.647 33.483 31.700 0.227 0.000 1.017 95 L N 2.458 123.838 121.223 0.261 0.000 2.611 95 L HA 0.263 4.603 4.340 -0.000 0.000 0.263 95 L C 0.059 177.008 176.870 0.131 0.000 0.969 95 L CA -0.077 54.910 54.840 0.245 0.000 0.894 95 L CB 1.321 43.541 42.059 0.269 0.000 1.229 95 L HN 0.508 nan 8.230 nan 0.000 0.416 96 S N 1.584 117.332 115.700 0.080 0.000 2.634 96 S HA 0.244 4.714 4.470 -0.000 0.000 0.261 96 S C 0.975 175.570 174.600 -0.008 0.000 1.271 96 S CA 0.240 58.460 58.200 0.033 0.000 0.985 96 S CB 0.951 64.158 63.200 0.012 0.000 0.968 96 S HN 0.750 nan 8.310 nan 0.000 0.568 97 E N 0.347 120.542 120.200 -0.008 0.000 2.106 97 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 97 E C 1.595 178.164 176.600 -0.052 0.000 0.984 97 E CA 1.547 57.931 56.400 -0.027 0.000 0.806 97 E CB -0.457 29.244 29.700 0.002 0.000 0.750 97 E HN 0.818 nan 8.360 nan 0.000 0.458 98 T N 0.993 115.523 114.554 -0.040 0.000 2.777 98 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 98 T C 1.184 175.844 174.700 -0.067 0.000 1.040 98 T CA 1.216 63.287 62.100 -0.048 0.000 1.141 98 T CB -0.288 68.556 68.868 -0.041 0.000 0.868 98 T HN 0.187 nan 8.240 nan 0.000 0.444 99 D N 1.095 121.455 120.400 -0.066 0.000 2.104 99 D HA -0.044 4.596 4.640 -0.000 0.000 0.194 99 D C 2.085 178.318 176.300 -0.111 0.000 0.994 99 D CA 0.834 54.791 54.000 -0.071 0.000 0.830 99 D CB -0.396 40.396 40.800 -0.014 0.000 0.959 99 D HN 0.343 nan 8.370 nan 0.000 0.452 100 I N 0.881 121.337 120.570 -0.190 0.000 2.163 100 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 100 I C 2.303 178.275 176.117 -0.241 0.000 1.085 100 I CA 1.287 62.348 61.300 -0.398 0.000 1.347 100 I CB -0.148 37.533 38.000 -0.532 0.000 1.044 100 I HN -0.022 nan 8.210 nan 0.000 0.408 101 K N 0.641 120.959 120.400 -0.136 0.000 2.147 101 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 101 K C 2.093 178.666 176.600 -0.044 0.000 1.049 101 K CA 1.214 57.458 56.287 -0.073 0.000 0.936 101 K CB -0.089 32.380 32.500 -0.051 0.000 0.722 101 K HN 0.324 nan 8.250 nan 0.000 0.446 102 K N 0.981 121.349 120.400 -0.052 0.000 2.062 102 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 102 K C 2.151 178.747 176.600 -0.007 0.000 1.051 102 K CA 0.721 56.989 56.287 -0.031 0.000 0.941 102 K CB -0.110 32.360 32.500 -0.050 0.000 0.719 102 K HN 0.092 nan 8.250 nan 0.000 0.440 103 L N 1.643 122.853 121.223 -0.022 0.000 2.042 103 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 103 L C 1.953 178.878 176.870 0.091 0.000 1.076 103 L CA 1.660 56.509 54.840 0.014 0.000 0.749 103 L CB -0.080 41.956 42.059 -0.039 0.000 0.893 103 L HN 0.218 nan 8.230 nan 0.000 0.432 104 E N -1.052 119.213 120.200 0.108 0.000 2.150 104 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 104 E C 2.220 178.989 176.600 0.282 0.000 0.985 104 E CA 1.160 57.724 56.400 0.273 0.000 0.814 104 E CB -0.059 29.735 29.700 0.157 0.000 0.752 104 E HN 0.447 nan 8.360 nan 0.000 0.466 105 S N 0.632 116.409 115.700 0.128 0.000 2.382 105 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 105 S C 1.942 176.614 174.600 0.121 0.000 1.027 105 S CA 0.781 59.044 58.200 0.106 0.000 0.991 105 S CB -0.109 63.117 63.200 0.043 0.000 0.823 105 S HN 0.182 nan 8.310 nan 0.000 0.469 106 I N 0.616 121.243 120.570 0.095 0.000 2.353 106 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 106 I C 2.251 178.406 176.117 0.063 0.000 1.119 106 I CA 0.589 61.924 61.300 0.059 0.000 1.417 106 I CB -0.270 37.746 38.000 0.027 0.000 1.078 106 I HN 0.309 nan 8.210 nan 0.000 0.421 107 L N 0.461 121.749 121.223 0.108 0.000 2.027 107 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 107 L C 1.746 178.564 176.870 -0.088 0.000 1.074 107 L CA 2.082 56.926 54.840 0.007 0.000 0.745 107 L CB -0.523 41.570 42.059 0.056 0.000 0.898 107 L HN 0.092 nan 8.230 nan 0.000 0.433 108 F N -0.505 119.477 119.950 0.054 0.000 2.693 108 F HA 0.333 4.860 4.527 -0.000 0.000 0.303 108 F C 1.547 177.368 175.800 0.036 0.000 1.097 108 F CA -0.117 57.916 58.000 0.055 0.000 1.330 108 F CB -0.660 38.379 39.000 0.065 0.000 1.067 108 F HN 0.081 nan 8.300 nan 0.000 0.565 109 G N 0.945 109.846 108.800 0.168 0.000 2.594 109 G HA2 0.116 4.076 3.960 -0.000 0.000 0.243 109 G HA3 0.116 4.076 3.960 -0.000 0.000 0.243 109 G C 1.096 176.037 174.900 0.069 0.000 1.229 109 G CA -0.548 44.614 45.100 0.102 0.000 0.843 109 G HN 0.384 nan 8.290 nan 0.000 0.578 110 R N 0.450 120.983 120.500 0.054 0.000 2.153 110 R HA 0.207 4.547 4.340 -0.000 0.000 0.218 110 R C 1.169 177.484 176.300 0.026 0.000 1.072 110 R CA 0.739 56.862 56.100 0.039 0.000 0.990 110 R CB -0.272 30.049 30.300 0.035 0.000 0.889 110 R HN 0.424 nan 8.270 nan 0.000 0.452 111 A N 4.583 127.417 122.820 0.023 0.000 2.522 111 A HA 0.234 4.554 4.320 -0.000 0.000 0.256 111 A C -1.807 175.782 177.584 0.008 0.000 1.086 111 A CA -1.305 50.741 52.037 0.014 0.000 0.763 111 A CB -0.210 18.797 19.000 0.011 0.000 1.024 111 A HN 0.327 nan 8.150 nan 0.000 0.502 112 P HA 0.080 nan 4.420 nan 0.000 0.267 112 P C -0.452 176.843 177.300 -0.008 0.000 1.200 112 P CA 0.194 63.296 63.100 0.003 0.000 0.772 112 P CB 0.476 32.182 31.700 0.010 0.000 0.855 113 I N 4.124 124.681 120.570 -0.022 0.000 2.452 113 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 113 I C -1.723 174.374 176.117 -0.033 0.000 1.079 113 I CA -1.962 59.313 61.300 -0.042 0.000 1.387 113 I CB 0.043 37.991 38.000 -0.088 0.000 1.404 113 I HN 0.172 nan 8.210 nan 0.000 0.522 114 P HA 0.106 nan 4.420 nan 0.000 0.265 114 P C -0.933 176.352 177.300 -0.025 0.000 1.193 114 P CA 0.081 63.169 63.100 -0.020 0.000 0.765 114 P CB 0.460 32.147 31.700 -0.022 0.000 0.823 115 K N 2.401 122.799 120.400 -0.004 0.000 2.328 115 K HA 0.471 4.791 4.320 -0.000 0.000 0.246 115 K C -0.062 176.543 176.600 0.007 0.000 0.955 115 K CA -1.092 55.199 56.287 0.008 0.000 0.817 115 K CB 1.882 34.415 32.500 0.055 0.000 1.208 115 K HN 0.228 nan 8.250 nan 0.000 0.432 116 K N 1.125 121.529 120.400 0.007 0.000 2.132 116 K HA 0.433 4.753 4.320 -0.000 0.000 0.241 116 K C 0.137 176.749 176.600 0.019 0.000 1.000 116 K CA -0.327 55.963 56.287 0.005 0.000 0.911 116 K CB 1.672 34.169 32.500 -0.005 0.000 1.093 116 K HN 0.916 nan 8.250 nan 0.000 0.460 117 T N -3.745 110.818 114.554 0.015 0.000 2.841 117 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 117 T C 0.568 175.276 174.700 0.014 0.000 1.166 117 T CA -0.109 62.002 62.100 0.017 0.000 1.007 117 T CB 1.694 70.570 68.868 0.014 0.000 1.253 117 T HN 0.732 nan 8.240 nan 0.000 0.511 118 G N 1.335 110.143 108.800 0.013 0.000 2.582 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.288 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.288 118 G C 0.586 175.495 174.900 0.014 0.000 1.247 118 G CA 0.575 45.682 45.100 0.012 0.000 0.972 118 G HN 0.885 nan 8.290 nan 0.000 0.557 119 E N 1.189 121.397 120.200 0.013 0.000 2.515 119 E HA -0.001 4.349 4.350 -0.000 0.000 0.201 119 E C 1.699 178.309 176.600 0.016 0.000 1.071 119 E CA 1.074 57.484 56.400 0.015 0.000 0.880 119 E CB -0.179 29.529 29.700 0.013 0.000 0.828 119 E HN 0.510 nan 8.360 nan 0.000 0.540 120 D N 0.163 120.571 120.400 0.013 0.000 2.347 120 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 120 D C 0.814 177.120 176.300 0.010 0.000 0.985 120 D CA 0.144 54.149 54.000 0.009 0.000 0.879 120 D CB 0.323 41.126 40.800 0.004 0.000 0.919 120 D HN 0.212 nan 8.370 nan 0.000 0.526 121 I N 1.100 121.681 120.570 0.019 0.000 2.634 121 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 121 I C 1.524 177.664 176.117 0.038 0.000 1.124 121 I CA -0.363 60.954 61.300 0.028 0.000 1.417 121 I CB 0.900 38.923 38.000 0.039 0.000 1.396 121 I HN -0.112 nan 8.210 nan 0.000 0.571 122 G N 3.965 112.793 108.800 0.046 0.000 2.636 122 G HA2 0.291 4.251 3.960 -0.000 0.000 0.246 122 G HA3 0.291 4.251 3.960 -0.000 0.000 0.246 122 G C 0.008 174.971 174.900 0.105 0.000 1.216 122 G CA -0.403 44.740 45.100 0.073 0.000 0.854 122 G HN 0.727 nan 8.290 nan 0.000 0.572 123 S N -0.994 114.772 115.700 0.110 0.000 2.722 123 S HA 0.752 5.222 4.470 -0.000 0.000 0.292 123 S C -0.922 173.795 174.600 0.194 0.000 1.135 123 S CA -0.774 57.504 58.200 0.130 0.000 1.003 123 S CB 1.748 64.999 63.200 0.085 0.000 1.067 123 S HN 0.660 nan 8.310 nan 0.000 0.546 124 F N -0.152 119.816 119.950 0.030 0.000 2.556 124 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 124 F C -0.345 175.460 175.800 0.009 0.000 1.106 124 F CA -0.411 57.602 58.000 0.021 0.000 0.911 124 F CB 1.311 40.323 39.000 0.020 0.000 1.190 124 F HN 0.922 nan 8.300 nan 0.000 0.448 125 K N 4.823 124.955 120.400 -0.447 0.000 2.502 125 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 125 K C -0.706 175.676 176.600 -0.363 0.000 0.947 125 K CA -0.524 55.619 56.287 -0.241 0.000 0.834 125 K CB 0.454 32.854 32.500 -0.168 0.000 1.112 125 K HN 0.936 nan 8.250 nan 0.000 0.427 126 C N 0.000 119.272 119.300 -0.047 0.000 2.653 126 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 126 C CA 0.000 59.033 59.018 0.025 0.000 1.963 126 C CB 0.000 27.820 27.740 0.133 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568