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 1kzn_1_A DATA FIRST_RESID 15 DATA SEQUENCE GLDAVRKRPG MYIGDTDDGT GLHHMVFEVV DNAIDEALAG HCKEIIVTIH DATA SEQUENCE ADNSVSVQDD GRGIPTGIGV SAAEVIMTVL HAXXXXXXXX XXXXXXXXXX DATA SEQUENCE XHGVGVSVVN ALSQKLELVI QREGKIHRQI YEHGVPQAPL AVTGETEKTG DATA SEQUENCE TMVRFWPSLE TFTNVTEFEY EILAKRLREL SFLNSGVSIR LRDKRDGKED DATA SEQUENCE HFHYE 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 15 G C 0.000 174.812 174.900 -0.147 0.000 0.946 15 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 16 L N 0.360 121.499 121.223 -0.139 0.000 2.352 16 L HA -0.361 3.979 4.340 0.000 0.000 0.247 16 L C 2.406 179.216 176.870 -0.100 0.000 1.123 16 L CA 3.095 57.867 54.840 -0.113 0.000 0.824 16 L CB -0.565 41.457 42.059 -0.062 0.000 0.987 16 L HN 0.651 nan 8.230 nan 0.000 0.426 17 D N -0.615 119.747 120.400 -0.063 0.000 2.170 17 D HA -0.252 4.388 4.640 0.000 0.000 0.193 17 D C 1.934 178.207 176.300 -0.044 0.000 1.004 17 D CA 1.840 55.813 54.000 -0.045 0.000 0.860 17 D CB -0.176 40.606 40.800 -0.029 0.000 0.931 17 D HN 0.634 nan 8.370 nan 0.000 0.448 18 A N 0.970 123.762 122.820 -0.047 0.000 1.930 18 A HA -0.111 4.209 4.320 0.000 0.000 0.217 18 A C 2.524 180.103 177.584 -0.009 0.000 1.175 18 A CA 1.735 53.769 52.037 -0.004 0.000 0.627 18 A CB -0.702 18.315 19.000 0.027 0.000 0.815 18 A HN 0.256 nan 8.150 nan 0.000 0.443 19 V N -1.645 118.143 119.914 -0.209 0.000 2.548 19 V HA -0.152 3.968 4.120 0.000 0.000 0.249 19 V C 2.116 178.149 176.094 -0.102 0.000 1.055 19 V CA 1.992 64.061 62.300 -0.386 0.000 1.065 19 V CB -0.850 30.575 31.823 -0.663 0.000 0.681 19 V HN 0.514 nan 8.190 nan 0.000 0.462 20 R N 0.373 120.824 120.500 -0.082 0.000 2.115 20 R HA -0.094 4.246 4.340 0.000 0.000 0.230 20 R C 2.500 178.785 176.300 -0.024 0.000 1.111 20 R CA 1.819 57.892 56.100 -0.046 0.000 0.976 20 R CB -0.313 29.962 30.300 -0.042 0.000 0.870 20 R HN 0.596 nan 8.270 nan 0.000 0.445 21 K N 0.579 120.978 120.400 -0.001 0.000 2.167 21 K HA -0.030 4.290 4.320 0.000 0.000 0.203 21 K C 0.441 177.058 176.600 0.029 0.000 1.052 21 K CA 0.958 57.250 56.287 0.009 0.000 0.956 21 K CB 0.402 32.911 32.500 0.015 0.000 0.735 21 K HN -0.026 nan 8.250 nan 0.000 0.451 22 R N 0.261 120.812 120.500 0.085 0.000 2.701 22 R HA 0.156 4.496 4.340 0.000 0.000 0.281 22 R C -2.232 174.165 176.300 0.161 0.000 1.367 22 R CA -1.141 55.014 56.100 0.092 0.000 1.510 22 R CB 1.177 31.529 30.300 0.086 0.000 1.306 22 R HN 0.157 nan 8.270 nan 0.000 0.682 23 P HA -0.238 nan 4.420 nan 0.000 0.216 23 P C 1.423 178.779 177.300 0.094 0.000 1.154 23 P CA 1.871 65.020 63.100 0.081 0.000 0.865 23 P CB 0.249 31.888 31.700 -0.102 0.000 0.789 24 G N 0.119 108.927 108.800 0.014 0.000 2.469 24 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 24 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 24 G C 1.542 176.432 174.900 -0.017 0.000 1.136 24 G CA 1.172 46.272 45.100 -0.001 0.000 0.759 24 G HN 0.131 nan 8.290 nan 0.000 0.562 25 M N -0.489 119.062 119.600 -0.082 0.000 2.279 25 M HA 0.062 4.542 4.480 0.000 0.000 0.264 25 M C 2.050 178.162 176.300 -0.314 0.000 1.062 25 M CA 0.729 55.879 55.300 -0.249 0.000 1.099 25 M CB -1.033 31.307 32.600 -0.434 0.000 1.394 25 M HN 0.443 nan 8.290 nan 0.000 0.426 26 Y N -1.412 118.888 120.300 0.001 0.000 2.396 26 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 26 Y C 2.140 178.051 175.900 0.018 0.000 1.128 26 Y CA 0.387 58.492 58.100 0.008 0.000 1.194 26 Y CB -0.099 38.359 38.460 -0.003 0.000 1.124 26 Y HN 0.032 nan 8.280 nan 0.000 0.543 27 I N -0.637 120.049 120.570 0.192 0.000 3.941 27 I HA 0.401 4.571 4.170 0.000 0.000 0.321 27 I C 0.855 177.045 176.117 0.122 0.000 1.284 27 I CA 0.877 62.272 61.300 0.159 0.000 1.226 27 I CB -0.061 38.059 38.000 0.201 0.000 1.045 27 I HN 0.242 nan 8.210 nan 0.000 0.420 28 G N 0.352 109.198 108.800 0.075 0.000 2.566 28 G HA2 -0.199 3.761 3.960 0.000 0.000 0.599 28 G HA3 -0.199 3.761 3.960 0.000 0.000 0.599 28 G C -0.742 174.192 174.900 0.057 0.000 1.292 28 G CA -0.312 44.812 45.100 0.040 0.000 0.922 28 G HN 0.150 nan 8.290 nan 0.000 0.514 29 D N 0.759 121.187 120.400 0.046 0.000 2.554 29 D HA 0.162 4.802 4.640 0.000 0.000 0.251 29 D C 2.014 178.378 176.300 0.105 0.000 1.213 29 D CA 1.104 55.138 54.000 0.057 0.000 0.900 29 D CB 0.326 41.158 40.800 0.053 0.000 1.135 29 D HN 0.854 nan 8.370 nan 0.000 0.522 30 T N 0.270 114.863 114.554 0.064 0.000 3.194 30 T HA -0.003 4.347 4.350 0.000 0.000 0.251 30 T C 0.993 175.764 174.700 0.118 0.000 1.132 30 T CA 0.233 62.376 62.100 0.073 0.000 1.028 30 T CB 0.266 69.041 68.868 -0.154 0.000 0.976 30 T HN 0.344 nan 8.240 nan 0.000 0.535 31 D N 0.948 121.405 120.400 0.095 0.000 2.473 31 D HA -0.002 4.638 4.640 0.000 0.000 0.242 31 D C 1.411 177.761 176.300 0.083 0.000 1.106 31 D CA 0.236 54.285 54.000 0.081 0.000 0.854 31 D CB 0.374 41.201 40.800 0.046 0.000 1.192 31 D HN 0.373 nan 8.370 nan 0.000 0.503 32 D N -0.701 119.754 120.400 0.091 0.000 2.363 32 D HA 0.155 4.795 4.640 0.000 0.000 0.214 32 D C 1.502 177.870 176.300 0.113 0.000 1.093 32 D CA 0.719 54.770 54.000 0.085 0.000 0.837 32 D CB 0.437 41.278 40.800 0.069 0.000 0.948 32 D HN 0.286 nan 8.370 nan 0.000 0.507 33 G N 0.142 109.027 108.800 0.141 0.000 2.195 33 G HA2 -0.363 3.597 3.960 0.000 0.000 0.246 33 G HA3 -0.363 3.597 3.960 0.000 0.000 0.246 33 G C 1.186 176.261 174.900 0.292 0.000 0.984 33 G CA 0.669 45.882 45.100 0.188 0.000 0.633 33 G HN 0.373 nan 8.290 nan 0.000 0.525 34 T N 0.633 115.321 114.554 0.223 0.000 2.674 34 T HA 0.071 4.421 4.350 0.000 0.000 0.265 34 T C 2.517 177.386 174.700 0.281 0.000 1.039 34 T CA 2.334 64.575 62.100 0.233 0.000 1.150 34 T CB -0.640 68.286 68.868 0.096 0.000 0.864 34 T HN 0.930 nan 8.240 nan 0.000 0.427 35 G N 1.193 110.138 108.800 0.241 0.000 2.402 35 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 35 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 35 G C 1.540 176.610 174.900 0.284 0.000 1.162 35 G CA 0.647 45.938 45.100 0.319 0.000 0.777 35 G HN 0.382 nan 8.290 nan 0.000 0.539 36 L N 0.409 121.675 121.223 0.073 0.000 1.971 36 L HA -0.136 4.204 4.340 0.000 0.000 0.215 36 L C 2.659 179.383 176.870 -0.244 0.000 1.072 36 L CA 2.347 56.906 54.840 -0.468 0.000 0.758 36 L CB -0.762 40.911 42.059 -0.643 0.000 0.889 36 L HN 0.370 nan 8.230 nan 0.000 0.433 37 H N -2.460 116.596 119.070 -0.023 0.000 2.457 37 H HA -0.078 4.478 4.556 0.000 0.000 0.294 37 H C 1.754 176.816 175.328 -0.444 0.000 1.064 37 H CA 1.457 57.401 56.048 -0.174 0.000 1.330 37 H CB -0.151 29.485 29.762 -0.210 0.000 1.395 37 H HN 0.481 nan 8.280 nan 0.000 0.541 38 H N -0.783 118.268 119.070 -0.031 0.000 2.555 38 H HA -0.005 4.551 4.556 0.000 0.000 0.269 38 H C 1.785 177.126 175.328 0.021 0.000 0.988 38 H CA 0.552 56.656 56.048 0.093 0.000 1.178 38 H CB 0.149 30.063 29.762 0.253 0.000 1.373 38 H HN 0.298 nan 8.280 nan 0.000 0.588 39 M N -0.547 119.072 119.600 0.032 0.000 2.132 39 M HA -0.135 4.346 4.480 0.000 0.000 0.263 39 M C 2.066 178.292 176.300 -0.124 0.000 1.065 39 M CA 0.952 56.187 55.300 -0.110 0.000 1.122 39 M CB -0.413 32.067 32.600 -0.200 0.000 1.365 39 M HN 0.177 nan 8.290 nan 0.000 0.411 40 V N 0.081 119.990 119.914 -0.008 0.000 2.307 40 V HA -0.250 3.871 4.120 0.000 0.000 0.245 40 V C 2.260 178.373 176.094 0.032 0.000 1.045 40 V CA 1.629 63.943 62.300 0.023 0.000 1.024 40 V CB -0.893 30.821 31.823 -0.182 0.000 0.651 40 V HN 0.169 nan 8.190 nan 0.000 0.449 41 F N 0.851 120.799 119.950 -0.003 0.000 2.171 41 F HA -0.131 4.396 4.527 0.000 0.000 0.300 41 F C 2.476 178.258 175.800 -0.030 0.000 1.090 41 F CA 1.570 59.541 58.000 -0.049 0.000 1.293 41 F CB -1.000 37.906 39.000 -0.158 0.000 1.013 41 F HN 0.250 nan 8.300 nan 0.000 0.486 42 E N 0.759 121.039 120.200 0.133 0.000 2.110 42 E HA -0.137 4.214 4.350 0.000 0.000 0.193 42 E C 2.093 178.710 176.600 0.027 0.000 0.988 42 E CA 1.323 57.747 56.400 0.039 0.000 0.804 42 E CB -0.466 29.220 29.700 -0.023 0.000 0.745 42 E HN 0.164 nan 8.360 nan 0.000 0.458 43 V N -0.228 119.700 119.914 0.024 0.000 2.358 43 V HA -0.192 3.928 4.120 0.000 0.000 0.246 43 V C 2.433 178.561 176.094 0.057 0.000 1.047 43 V CA 1.433 63.751 62.300 0.031 0.000 1.035 43 V CB -0.390 31.471 31.823 0.063 0.000 0.658 43 V HN 0.174 nan 8.190 nan 0.000 0.452 44 V N 0.224 120.191 119.914 0.088 0.000 2.343 44 V HA -0.259 3.861 4.120 0.000 0.000 0.247 44 V C 2.322 178.454 176.094 0.063 0.000 1.051 44 V CA 2.189 64.540 62.300 0.085 0.000 1.036 44 V CB -0.693 31.209 31.823 0.131 0.000 0.654 44 V HN 0.526 nan 8.190 nan 0.000 0.451 45 D N 0.197 120.637 120.400 0.067 0.000 2.149 45 D HA -0.150 4.490 4.640 0.000 0.000 0.198 45 D C 2.017 178.339 176.300 0.036 0.000 0.990 45 D CA 1.357 55.386 54.000 0.048 0.000 0.839 45 D CB -0.401 40.432 40.800 0.056 0.000 0.948 45 D HN 0.469 nan 8.370 nan 0.000 0.460 46 N N 0.240 118.960 118.700 0.033 0.000 2.188 46 N HA -0.075 4.665 4.740 0.000 0.000 0.184 46 N C 1.649 177.176 175.510 0.029 0.000 1.018 46 N CA 1.349 54.415 53.050 0.025 0.000 0.858 46 N CB -0.180 38.317 38.487 0.016 0.000 0.989 46 N HN 0.116 nan 8.380 nan 0.000 0.426 47 A N 0.866 123.706 122.820 0.033 0.000 1.898 47 A HA -0.076 4.244 4.320 0.000 0.000 0.216 47 A C 1.948 179.551 177.584 0.031 0.000 1.181 47 A CA 0.875 52.932 52.037 0.033 0.000 0.620 47 A CB -0.507 18.514 19.000 0.035 0.000 0.819 47 A HN 0.126 nan 8.150 nan 0.000 0.442 48 I N 0.656 121.243 120.570 0.028 0.000 2.248 48 I HA -0.236 3.934 4.170 0.000 0.000 0.248 48 I C 1.837 177.965 176.117 0.019 0.000 1.107 48 I CA 1.765 63.076 61.300 0.019 0.000 1.373 48 I CB -1.506 36.501 38.000 0.012 0.000 1.055 48 I HN 0.279 nan 8.210 nan 0.000 0.418 49 D N 0.713 121.128 120.400 0.025 0.000 2.123 49 D HA -0.182 4.458 4.640 0.000 0.000 0.196 49 D C 2.112 178.438 176.300 0.043 0.000 0.992 49 D CA 0.958 54.975 54.000 0.029 0.000 0.833 49 D CB -0.087 40.731 40.800 0.031 0.000 0.954 49 D HN 0.205 nan 8.370 nan 0.000 0.455 50 E N -0.143 120.088 120.200 0.052 0.000 2.265 50 E HA -0.076 4.274 4.350 0.000 0.000 0.196 50 E C 1.768 178.417 176.600 0.082 0.000 0.996 50 E CA 0.581 57.030 56.400 0.082 0.000 0.832 50 E CB -0.061 29.681 29.700 0.070 0.000 0.756 50 E HN 0.270 nan 8.360 nan 0.000 0.491 51 A N 0.361 123.207 122.820 0.042 0.000 1.984 51 A HA 0.061 4.381 4.320 0.000 0.000 0.214 51 A C 2.151 179.733 177.584 -0.004 0.000 1.173 51 A CA 0.189 52.236 52.037 0.017 0.000 0.673 51 A CB -0.306 18.697 19.000 0.005 0.000 0.830 51 A HN 0.265 nan 8.150 nan 0.000 0.453 52 L N -0.767 120.457 121.223 0.001 0.000 2.291 52 L HA -0.013 4.327 4.340 0.000 0.000 0.214 52 L C 2.458 179.319 176.870 -0.015 0.000 1.120 52 L CA 1.080 55.913 54.840 -0.011 0.000 0.799 52 L CB -0.179 41.877 42.059 -0.004 0.000 0.925 52 L HN 0.378 nan 8.230 nan 0.000 0.446 53 A N -0.658 122.167 122.820 0.008 0.000 2.119 53 A HA 0.169 4.489 4.320 0.000 0.000 0.216 53 A C 1.632 179.123 177.584 -0.154 0.000 1.152 53 A CA 0.846 52.890 52.037 0.012 0.000 0.708 53 A CB -0.427 18.671 19.000 0.163 0.000 0.805 53 A HN 0.632 nan 8.150 nan 0.000 0.460 54 G N -2.171 106.530 108.800 -0.165 0.000 2.131 54 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 54 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 54 G C 0.518 175.187 174.900 -0.383 0.000 0.990 54 G CA 0.476 45.416 45.100 -0.266 0.000 0.671 54 G HN 0.621 nan 8.290 nan 0.000 0.521 55 H N -1.453 117.622 119.070 0.008 0.000 2.788 55 H HA 0.275 4.831 4.556 0.000 0.000 0.262 55 H C 1.551 176.886 175.328 0.012 0.000 0.968 55 H CA 0.637 56.692 56.048 0.011 0.000 1.218 55 H CB 0.541 30.310 29.762 0.011 0.000 1.443 55 H HN 0.512 nan 8.280 nan 0.000 0.478 56 C N 2.081 121.444 119.300 0.105 0.000 2.341 56 C HA 0.365 4.825 4.460 0.000 0.000 0.338 56 C C 1.171 176.181 174.990 0.033 0.000 1.257 56 C CA -0.282 58.775 59.018 0.065 0.000 1.883 56 C CB 0.663 28.437 27.740 0.056 0.000 2.334 56 C HN 0.429 nan 8.230 nan 0.000 0.524 57 K N 1.725 122.144 120.400 0.032 0.000 2.435 57 K HA 0.250 4.570 4.320 0.000 0.000 0.199 57 K C 0.012 176.623 176.600 0.017 0.000 1.153 57 K CA 0.251 56.553 56.287 0.025 0.000 0.974 57 K CB 0.545 33.068 32.500 0.039 0.000 0.997 57 K HN 0.786 nan 8.250 nan 0.000 0.547 58 E N 1.057 121.268 120.200 0.019 0.000 2.304 58 E HA 0.349 4.699 4.350 0.000 0.000 0.277 58 E C -1.579 175.026 176.600 0.009 0.000 0.898 58 E CA -0.458 55.949 56.400 0.011 0.000 0.764 58 E CB 1.585 31.294 29.700 0.014 0.000 1.216 58 E HN -0.020 nan 8.360 nan 0.000 0.419 59 I N 4.981 125.556 120.570 0.009 0.000 2.474 59 I HA 0.443 4.613 4.170 0.000 0.000 0.294 59 I C -0.476 175.642 176.117 0.003 0.000 1.005 59 I CA -0.797 60.510 61.300 0.012 0.000 1.113 59 I CB 1.712 39.727 38.000 0.025 0.000 1.289 59 I HN 0.439 nan 8.210 nan 0.000 0.436 60 I N 6.403 126.968 120.570 -0.009 0.000 2.418 60 I HA 0.380 4.550 4.170 0.000 0.000 0.287 60 I C -0.740 175.356 176.117 -0.034 0.000 1.008 60 I CA -0.829 60.454 61.300 -0.028 0.000 1.104 60 I CB 1.870 39.845 38.000 -0.042 0.000 1.264 60 I HN 0.157 nan 8.210 nan 0.000 0.438 61 V N 5.120 125.009 119.914 -0.042 0.000 2.398 61 V HA 0.483 4.603 4.120 0.000 0.000 0.286 61 V C 0.042 176.054 176.094 -0.136 0.000 1.026 61 V CA -0.275 61.978 62.300 -0.078 0.000 0.868 61 V CB 1.694 33.485 31.823 -0.053 0.000 0.982 61 V HN 0.733 nan 8.190 nan 0.000 0.443 62 T N 5.942 120.368 114.554 -0.214 0.000 2.861 62 T HA 0.614 4.964 4.350 0.000 0.000 0.287 62 T C -0.333 174.078 174.700 -0.481 0.000 1.003 62 T CA -0.267 61.627 62.100 -0.344 0.000 0.977 62 T CB 1.489 70.080 68.868 -0.461 0.000 0.996 62 T HN 0.396 nan 8.240 nan 0.000 0.448 63 I N 4.260 124.586 120.570 -0.406 0.000 2.337 63 I HA 0.245 4.415 4.170 0.000 0.000 0.285 63 I C 0.496 176.401 176.117 -0.353 0.000 1.041 63 I CA -0.786 60.301 61.300 -0.355 0.000 1.199 63 I CB 0.417 38.330 38.000 -0.145 0.000 1.370 63 I HN 0.536 nan 8.210 nan 0.000 0.470 64 H N 4.488 123.428 119.070 -0.217 0.000 2.607 64 H HA 0.166 4.722 4.556 0.000 0.000 0.367 64 H C 0.927 176.209 175.328 -0.077 0.000 1.181 64 H CA -0.190 55.771 56.048 -0.146 0.000 1.402 64 H CB 1.340 30.980 29.762 -0.202 0.000 1.474 64 H HN 0.694 nan 8.280 nan 0.000 0.596 65 A N 1.675 124.545 122.820 0.083 0.000 2.216 65 A HA -0.138 4.183 4.320 0.000 0.000 0.214 65 A C 1.030 178.665 177.584 0.085 0.000 1.160 65 A CA 1.140 53.217 52.037 0.066 0.000 0.725 65 A CB -0.361 18.672 19.000 0.056 0.000 0.784 65 A HN 0.693 nan 8.150 nan 0.000 0.472 66 D N -1.739 118.727 120.400 0.110 0.000 2.491 66 D HA 0.045 4.685 4.640 0.000 0.000 0.228 66 D C 0.216 176.601 176.300 0.141 0.000 1.183 66 D CA -0.367 53.722 54.000 0.149 0.000 0.827 66 D CB -1.119 39.822 40.800 0.236 0.000 0.989 66 D HN 0.181 nan 8.370 nan 0.000 0.494 67 N N 0.135 118.889 118.700 0.090 0.000 2.738 67 N HA -0.219 4.521 4.740 0.000 0.000 0.249 67 N C -1.218 174.311 175.510 0.031 0.000 1.047 67 N CA 1.009 54.128 53.050 0.116 0.000 0.707 67 N CB -1.275 37.288 38.487 0.127 0.000 0.937 67 N HN 0.489 nan 8.380 nan 0.000 0.545 68 S N -2.170 113.374 115.700 -0.260 0.000 2.634 68 S HA 0.864 5.334 4.470 0.000 0.000 0.296 68 S C -0.371 173.783 174.600 -0.744 0.000 1.104 68 S CA -0.632 57.119 58.200 -0.748 0.000 0.920 68 S CB 2.705 64.958 63.200 -1.578 0.000 1.111 68 S HN 0.136 nan 8.310 nan 0.000 0.493 69 V N 1.940 121.180 119.914 -1.124 0.000 2.656 69 V HA 0.810 4.930 4.120 0.000 0.000 0.307 69 V C -0.285 175.395 176.094 -0.689 0.000 1.051 69 V CA -0.543 61.189 62.300 -0.946 0.000 0.893 69 V CB 1.914 32.953 31.823 -1.307 0.000 0.999 69 V HN 1.175 nan 8.190 nan 0.000 0.426 70 S N 3.134 118.644 115.700 -0.317 0.000 2.513 70 S HA 0.883 5.353 4.470 0.000 0.000 0.299 70 S C -1.129 173.413 174.600 -0.097 0.000 1.087 70 S CA -0.705 57.407 58.200 -0.146 0.000 1.012 70 S CB 1.986 65.227 63.200 0.067 0.000 1.044 70 S HN 0.487 nan 8.310 nan 0.000 0.485 71 V N 3.576 123.471 119.914 -0.033 0.000 2.483 71 V HA 0.553 4.673 4.120 0.000 0.000 0.297 71 V C -0.593 175.509 176.094 0.013 0.000 1.027 71 V CA -0.609 61.687 62.300 -0.007 0.000 0.855 71 V CB 1.302 33.140 31.823 0.025 0.000 0.995 71 V HN 1.029 nan 8.190 nan 0.000 0.424 72 Q N 2.745 122.549 119.800 0.008 0.000 2.394 72 Q HA 0.860 5.200 4.340 0.000 0.000 0.273 72 Q C -1.645 174.364 176.000 0.016 0.000 1.089 72 Q CA -0.926 54.887 55.803 0.016 0.000 0.812 72 Q CB 3.259 32.005 28.738 0.013 0.000 1.353 72 Q HN 0.759 nan 8.270 nan 0.000 0.438 73 D N -0.011 120.403 120.400 0.022 0.000 2.610 73 D HA 0.258 4.899 4.640 0.000 0.000 0.271 73 D C -0.935 175.382 176.300 0.027 0.000 1.174 73 D CA -0.674 53.340 54.000 0.024 0.000 0.949 73 D CB 1.001 41.819 40.800 0.030 0.000 1.430 73 D HN 0.586 nan 8.370 nan 0.000 0.467 74 D N -1.124 119.295 120.400 0.031 0.000 2.772 74 D HA 0.330 4.970 4.640 0.000 0.000 0.272 74 D C 0.888 177.217 176.300 0.048 0.000 1.314 74 D CA -0.606 53.415 54.000 0.035 0.000 0.835 74 D CB 0.204 41.023 40.800 0.032 0.000 1.080 74 D HN 0.488 nan 8.370 nan 0.000 0.482 75 G N 0.364 109.193 108.800 0.049 0.000 2.485 75 G HA2 0.074 4.034 3.960 0.000 0.000 0.260 75 G HA3 0.074 4.034 3.960 0.000 0.000 0.260 75 G C 0.879 175.797 174.900 0.031 0.000 1.459 75 G CA -0.749 44.389 45.100 0.064 0.000 1.060 75 G HN 0.122 nan 8.290 nan 0.000 0.546 76 R N -0.584 119.905 120.500 -0.018 0.000 2.148 76 R HA 0.252 4.592 4.340 0.000 0.000 0.223 76 R C 1.182 177.466 176.300 -0.027 0.000 1.088 76 R CA 0.831 56.890 56.100 -0.068 0.000 0.985 76 R CB -0.258 29.928 30.300 -0.190 0.000 0.880 76 R HN 0.949 nan 8.270 nan 0.000 0.451 77 G N 1.008 109.803 108.800 -0.009 0.000 2.907 77 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 77 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 77 G C -0.415 174.479 174.900 -0.010 0.000 1.115 77 G CA -0.996 44.109 45.100 0.010 0.000 0.760 77 G HN 0.114 nan 8.290 nan 0.000 0.620 78 I N 3.067 123.635 120.570 -0.004 0.000 2.668 78 I HA 0.107 4.277 4.170 0.000 0.000 0.285 78 I C -1.440 174.652 176.117 -0.041 0.000 1.168 78 I CA -1.166 60.124 61.300 -0.017 0.000 1.424 78 I CB 0.608 38.605 38.000 -0.005 0.000 1.377 78 I HN 0.238 nan 8.210 nan 0.000 0.560 79 P HA -0.059 nan 4.420 nan 0.000 0.259 79 P C -0.233 177.015 177.300 -0.086 0.000 1.163 79 P CA 0.383 63.448 63.100 -0.058 0.000 0.760 79 P CB 0.301 31.977 31.700 -0.041 0.000 0.762 80 T N 0.259 114.733 114.554 -0.134 0.000 2.889 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C 0.352 174.977 174.700 -0.125 0.000 0.995 80 T CA -0.254 61.726 62.100 -0.201 0.000 0.966 80 T CB 0.913 69.484 68.868 -0.495 0.000 1.237 80 T HN 0.677 nan 8.240 nan 0.000 0.591 81 G N -0.307 108.425 108.800 -0.114 0.000 2.757 81 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 81 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 81 G C -0.263 174.617 174.900 -0.033 0.000 1.452 81 G CA -0.252 44.816 45.100 -0.053 0.000 0.922 81 G HN 0.911 nan 8.290 nan 0.000 0.588 82 I N 1.845 122.405 120.570 -0.017 0.000 4.194 82 I HA 0.648 4.818 4.170 0.000 0.000 0.189 82 I C 2.135 178.247 176.117 -0.008 0.000 1.582 82 I CA 0.432 61.726 61.300 -0.010 0.000 0.876 82 I CB -0.590 37.407 38.000 -0.004 0.000 1.850 82 I HN 2.014 nan 8.210 nan 0.000 0.859 83 G N 0.213 109.013 108.800 0.001 0.000 2.574 83 G HA2 -0.208 3.752 3.960 0.000 0.000 0.282 83 G HA3 -0.208 3.752 3.960 0.000 0.000 0.282 83 G C -0.185 174.716 174.900 0.003 0.000 1.257 83 G CA 0.126 45.228 45.100 0.002 0.000 0.956 83 G HN 1.121 nan 8.290 nan 0.000 0.560 84 V N -1.120 118.797 119.914 0.005 0.000 2.743 84 V HA 0.771 4.892 4.120 0.000 0.000 0.301 84 V C 0.902 176.998 176.094 0.004 0.000 1.057 84 V CA 0.354 62.659 62.300 0.008 0.000 1.006 84 V CB 1.180 33.013 31.823 0.017 0.000 1.024 84 V HN 2.157 nan 8.190 nan 0.000 0.473 85 S N 2.916 118.618 115.700 0.002 0.000 2.603 85 S HA 0.571 5.042 4.470 0.000 0.000 0.268 85 S C 1.330 175.927 174.600 -0.006 0.000 1.317 85 S CA -0.093 58.100 58.200 -0.012 0.000 1.012 85 S CB 1.251 64.434 63.200 -0.029 0.000 0.926 85 S HN 1.806 nan 8.310 nan 0.000 0.539 86 A N 1.733 124.543 122.820 -0.017 0.000 2.024 86 A HA 0.105 4.425 4.320 0.000 0.000 0.220 86 A C 2.281 179.861 177.584 -0.007 0.000 1.164 86 A CA 1.704 53.734 52.037 -0.012 0.000 0.643 86 A CB -1.500 17.489 19.000 -0.019 0.000 0.806 86 A HN 1.292 nan 8.150 nan 0.000 0.451 87 A N -0.435 122.380 122.820 -0.009 0.000 1.929 87 A HA -0.101 4.220 4.320 0.000 0.000 0.216 87 A C 1.932 179.540 177.584 0.041 0.000 1.176 87 A CA 1.387 53.428 52.037 0.007 0.000 0.628 87 A CB -0.388 18.612 19.000 -0.000 0.000 0.816 87 A HN 0.603 nan 8.150 nan 0.000 0.444 88 E N -0.260 119.979 120.200 0.064 0.000 2.106 88 E HA -0.110 4.240 4.350 0.000 0.000 0.192 88 E C 1.992 178.628 176.600 0.060 0.000 0.984 88 E CA 1.186 57.656 56.400 0.117 0.000 0.806 88 E CB -0.202 29.564 29.700 0.109 0.000 0.750 88 E HN 0.402 nan 8.360 nan 0.000 0.458 89 V N 1.844 121.775 119.914 0.028 0.000 2.295 89 V HA -0.261 3.859 4.120 0.000 0.000 0.246 89 V C 2.278 178.366 176.094 -0.010 0.000 1.049 89 V CA 1.228 63.534 62.300 0.009 0.000 1.024 89 V CB -0.334 31.493 31.823 0.006 0.000 0.648 89 V HN 0.307 nan 8.190 nan 0.000 0.447 90 I N -0.479 120.084 120.570 -0.011 0.000 2.286 90 I HA -0.204 3.966 4.170 0.000 0.000 0.248 90 I C 2.280 178.359 176.117 -0.063 0.000 1.115 90 I CA 1.724 63.008 61.300 -0.027 0.000 1.392 90 I CB -0.770 37.218 38.000 -0.019 0.000 1.065 90 I HN 0.321 nan 8.210 nan 0.000 0.418 91 M N -0.217 119.335 119.600 -0.080 0.000 2.506 91 M HA -0.020 4.460 4.480 0.000 0.000 0.260 91 M C 1.743 177.915 176.300 -0.213 0.000 1.104 91 M CA 1.175 56.356 55.300 -0.198 0.000 1.112 91 M CB -1.066 31.340 32.600 -0.324 0.000 1.401 91 M HN 0.395 nan 8.290 nan 0.000 0.473 92 T N -3.952 110.540 114.554 -0.105 0.000 3.058 92 T HA 0.311 4.661 4.350 0.000 0.000 0.278 92 T C 0.266 174.921 174.700 -0.076 0.000 0.974 92 T CA -0.214 61.839 62.100 -0.078 0.000 0.893 92 T CB 0.218 69.089 68.868 0.005 0.000 1.138 92 T HN -0.028 nan 8.240 nan 0.000 0.529 93 V N 3.017 122.884 119.914 -0.079 0.000 2.357 93 V HA 0.504 4.624 4.120 0.000 0.000 0.284 93 V C -0.086 175.921 176.094 -0.144 0.000 1.018 93 V CA -1.178 61.067 62.300 -0.092 0.000 0.841 93 V CB 1.295 33.089 31.823 -0.049 0.000 0.991 93 V HN 0.470 nan 8.190 nan 0.000 0.437 94 L N 7.188 128.267 121.223 -0.240 0.000 2.578 94 L HA 0.131 4.472 4.340 0.000 0.000 0.279 94 L C 1.471 178.045 176.870 -0.493 0.000 1.227 94 L CA 0.838 55.449 54.840 -0.382 0.000 0.900 94 L CB -0.550 41.202 42.059 -0.512 0.000 1.144 94 L HN 1.005 nan 8.230 nan 0.000 0.496 95 H N 2.361 121.419 119.070 -0.020 0.000 2.529 95 H HA -0.259 4.297 4.556 -0.000 0.000 0.319 95 H C 0.449 175.773 175.328 -0.006 0.000 1.072 95 H CA -0.057 55.988 56.048 -0.005 0.000 1.126 95 H CB -1.787 27.982 29.762 0.012 0.000 1.474 95 H HN 0.832 nan 8.280 nan 0.000 0.406 117 G N 1.768 110.590 108.800 0.037 0.000 2.588 117 G HA2 0.322 4.282 3.960 0.000 0.000 0.297 117 G HA3 0.322 4.282 3.960 0.000 0.000 0.297 117 G C 0.800 175.702 174.900 0.004 0.000 0.874 117 G CA 0.409 45.497 45.100 -0.020 0.000 1.607 117 G HN 0.284 nan 8.290 nan 0.000 0.486 118 V N 2.969 122.872 119.914 -0.018 0.000 3.461 118 V HA 0.395 4.515 4.120 0.000 0.000 0.267 118 V C 1.528 177.626 176.094 0.007 0.000 1.186 118 V CA 1.636 63.955 62.300 0.032 0.000 1.154 118 V CB -1.092 30.767 31.823 0.060 0.000 0.802 118 V HN 1.434 nan 8.190 nan 0.000 0.474 119 G N -1.158 107.633 108.800 -0.014 0.000 2.730 119 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 119 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 119 G C 0.092 174.952 174.900 -0.067 0.000 1.343 119 G CA -0.412 44.670 45.100 -0.030 0.000 0.826 119 G HN 0.303 nan 8.290 nan 0.000 0.582 120 V N 1.296 121.164 119.914 -0.076 0.000 2.970 120 V HA -0.119 4.001 4.120 0.000 0.000 0.260 120 V C 2.988 178.993 176.094 -0.148 0.000 1.100 120 V CA 2.816 65.049 62.300 -0.112 0.000 1.122 120 V CB -0.275 31.493 31.823 -0.092 0.000 0.721 120 V HN 1.392 nan 8.190 nan 0.000 0.483 121 S N -0.220 115.400 115.700 -0.134 0.000 2.382 121 S HA -0.159 4.311 4.470 0.000 0.000 0.228 121 S C 1.931 176.432 174.600 -0.166 0.000 1.027 121 S CA 1.562 59.666 58.200 -0.160 0.000 0.991 121 S CB -0.504 62.611 63.200 -0.142 0.000 0.823 121 S HN 0.326 nan 8.310 nan 0.000 0.469 122 V N 1.620 121.443 119.914 -0.151 0.000 2.453 122 V HA -0.085 4.035 4.120 0.000 0.000 0.247 122 V C 2.654 178.671 176.094 -0.128 0.000 1.048 122 V CA 1.404 63.611 62.300 -0.156 0.000 1.049 122 V CB -0.604 31.145 31.823 -0.124 0.000 0.672 122 V HN 0.454 nan 8.190 nan 0.000 0.457 123 V N 0.819 120.640 119.914 -0.155 0.000 2.407 123 V HA -0.259 3.861 4.120 0.000 0.000 0.248 123 V C 2.379 178.350 176.094 -0.205 0.000 1.055 123 V CA 2.357 64.516 62.300 -0.235 0.000 1.049 123 V CB -0.924 30.678 31.823 -0.368 0.000 0.662 123 V HN 0.647 nan 8.190 nan 0.000 0.455 124 N N 0.904 119.495 118.700 -0.182 0.000 2.142 124 N HA -0.115 4.625 4.740 0.000 0.000 0.186 124 N C 1.697 177.162 175.510 -0.076 0.000 1.023 124 N CA 1.772 54.728 53.050 -0.156 0.000 0.852 124 N CB -0.329 37.986 38.487 -0.287 0.000 0.998 124 N HN 0.404 nan 8.380 nan 0.000 0.424 125 A N -0.600 122.172 122.820 -0.079 0.000 2.067 125 A HA 0.043 4.363 4.320 0.000 0.000 0.219 125 A C 1.326 178.934 177.584 0.039 0.000 1.158 125 A CA 0.719 52.741 52.037 -0.025 0.000 0.661 125 A CB -0.189 18.762 19.000 -0.083 0.000 0.801 125 A HN 0.283 nan 8.150 nan 0.000 0.452 126 L N -0.013 121.233 121.223 0.039 0.000 2.741 126 L HA 0.298 4.638 4.340 0.000 0.000 0.237 126 L C 0.014 177.018 176.870 0.223 0.000 1.178 126 L CA 0.331 55.247 54.840 0.127 0.000 0.973 126 L CB -0.140 41.998 42.059 0.131 0.000 1.255 126 L HN 0.071 nan 8.230 nan 0.000 0.498 127 S N -0.576 115.209 115.700 0.141 0.000 2.478 127 S HA 0.228 4.698 4.470 0.000 0.000 0.312 127 S C 1.015 175.607 174.600 -0.014 0.000 1.094 127 S CA -0.649 57.657 58.200 0.176 0.000 1.081 127 S CB 1.601 64.932 63.200 0.218 0.000 1.007 127 S HN 0.383 nan 8.310 nan 0.000 0.475 128 Q N 1.946 121.702 119.800 -0.073 0.000 2.437 128 Q HA 0.085 4.425 4.340 0.000 0.000 0.210 128 Q C 0.326 176.149 176.000 -0.295 0.000 0.972 128 Q CA 1.033 56.528 55.803 -0.513 0.000 0.903 128 Q CB 0.078 28.710 28.738 -0.177 0.000 0.967 128 Q HN 0.458 nan 8.270 nan 0.000 0.486 129 K N 0.053 120.452 120.400 -0.001 0.000 2.570 129 K HA 0.465 4.785 4.320 0.000 0.000 0.256 129 K C -2.428 174.399 176.600 0.378 0.000 0.939 129 K CA -0.597 55.717 56.287 0.044 0.000 0.833 129 K CB 1.882 34.212 32.500 -0.284 0.000 1.318 129 K HN 0.160 nan 8.250 nan 0.000 0.433 130 L N 2.826 124.253 121.223 0.341 0.000 2.464 130 L HA 0.497 4.837 4.340 0.000 0.000 0.266 130 L C -1.416 175.696 176.870 0.403 0.000 0.965 130 L CA -0.344 54.758 54.840 0.437 0.000 0.833 130 L CB 1.947 44.181 42.059 0.292 0.000 1.296 130 L HN 0.807 nan 8.230 nan 0.000 0.405 131 E N 5.507 125.954 120.200 0.411 0.000 2.158 131 E HA 0.373 4.723 4.350 0.000 0.000 0.271 131 E C -1.934 174.804 176.600 0.230 0.000 0.911 131 E CA -0.689 55.889 56.400 0.296 0.000 0.767 131 E CB 1.854 31.737 29.700 0.304 0.000 1.120 131 E HN 0.566 nan 8.360 nan 0.000 0.405 132 L N 5.843 127.197 121.223 0.218 0.000 2.333 132 L HA 0.549 4.889 4.340 0.000 0.000 0.280 132 L C -1.598 175.354 176.870 0.137 0.000 1.004 132 L CA -0.738 54.214 54.840 0.185 0.000 0.820 132 L CB 1.596 43.811 42.059 0.261 0.000 1.247 132 L HN 0.438 nan 8.230 nan 0.000 0.416 133 V N 6.516 126.497 119.914 0.112 0.000 2.525 133 V HA 0.505 4.626 4.120 0.000 0.000 0.299 133 V C -0.221 175.934 176.094 0.101 0.000 1.034 133 V CA -0.422 61.937 62.300 0.099 0.000 0.863 133 V CB 2.205 34.071 31.823 0.072 0.000 0.999 133 V HN 0.596 nan 8.190 nan 0.000 0.423 134 I N 4.088 124.742 120.570 0.139 0.000 2.465 134 I HA 0.491 4.661 4.170 0.000 0.000 0.291 134 I C -0.371 175.868 176.117 0.202 0.000 1.014 134 I CA -0.518 60.874 61.300 0.153 0.000 1.093 134 I CB 2.239 40.323 38.000 0.139 0.000 1.267 134 I HN 0.535 nan 8.210 nan 0.000 0.431 135 Q N 6.475 126.351 119.800 0.127 0.000 2.394 135 Q HA 0.589 4.929 4.340 0.000 0.000 0.259 135 Q C -0.740 175.325 176.000 0.107 0.000 1.021 135 Q CA -0.602 55.257 55.803 0.094 0.000 0.805 135 Q CB 2.363 31.127 28.738 0.044 0.000 1.226 135 Q HN 0.464 nan 8.270 nan 0.000 0.476 136 R N 1.803 122.399 120.500 0.160 0.000 2.594 136 R HA 0.139 4.479 4.340 0.000 0.000 0.265 136 R C -0.993 175.397 176.300 0.150 0.000 1.070 136 R CA -0.381 55.795 56.100 0.127 0.000 0.909 136 R CB 1.150 31.506 30.300 0.092 0.000 1.243 136 R HN 0.494 nan 8.270 nan 0.000 0.455 137 E N 1.812 122.059 120.200 0.078 0.000 2.440 137 E HA -0.200 4.151 4.350 0.000 0.000 0.246 137 E C 0.477 177.108 176.600 0.053 0.000 1.165 137 E CA 1.874 58.312 56.400 0.062 0.000 0.726 137 E CB -1.382 28.360 29.700 0.069 0.000 1.271 137 E HN 1.104 nan 8.360 nan 0.000 0.397 138 G N -0.861 107.959 108.800 0.033 0.000 2.143 138 G HA2 -0.373 3.587 3.960 0.000 0.000 0.248 138 G HA3 -0.373 3.587 3.960 0.000 0.000 0.248 138 G C 0.171 175.055 174.900 -0.027 0.000 0.991 138 G CA 0.735 45.838 45.100 0.006 0.000 0.689 138 G HN 0.385 nan 8.290 nan 0.000 0.522 139 K N -0.839 119.526 120.400 -0.058 0.000 2.482 139 K HA 0.710 5.030 4.320 0.000 0.000 0.257 139 K C -0.407 175.962 176.600 -0.386 0.000 0.969 139 K CA -1.075 55.080 56.287 -0.219 0.000 0.842 139 K CB 2.101 34.435 32.500 -0.277 0.000 1.359 139 K HN 0.097 nan 8.250 nan 0.000 0.441 140 I N 3.119 123.458 120.570 -0.386 0.000 2.312 140 I HA 0.235 4.405 4.170 0.000 0.000 0.290 140 I C -0.299 175.578 176.117 -0.400 0.000 1.008 140 I CA -0.676 60.452 61.300 -0.288 0.000 1.226 140 I CB 0.629 38.554 38.000 -0.125 0.000 1.371 140 I HN 0.370 nan 8.210 nan 0.000 0.468 141 H N 6.706 125.784 119.070 0.013 0.000 2.469 141 H HA 0.614 5.170 4.556 0.000 0.000 0.342 141 H C -0.627 174.713 175.328 0.020 0.000 1.115 141 H CA -0.851 55.205 56.048 0.014 0.000 1.204 141 H CB 1.729 31.502 29.762 0.017 0.000 1.492 141 H HN 0.467 nan 8.280 nan 0.000 0.499 142 R N 1.526 122.095 120.500 0.114 0.000 2.744 142 R HA 0.440 4.780 4.340 0.000 0.000 0.279 142 R C -0.860 175.466 176.300 0.044 0.000 0.977 142 R CA -0.738 55.405 56.100 0.073 0.000 0.906 142 R CB 2.860 33.182 30.300 0.037 0.000 1.197 142 R HN 0.589 nan 8.270 nan 0.000 0.463 143 Q N 2.099 121.920 119.800 0.035 0.000 2.386 143 Q HA 0.439 4.779 4.340 0.000 0.000 0.274 143 Q C -1.621 174.344 176.000 -0.059 0.000 1.011 143 Q CA -0.570 55.200 55.803 -0.056 0.000 0.867 143 Q CB 2.312 30.996 28.738 -0.090 0.000 1.409 143 Q HN 0.550 nan 8.270 nan 0.000 0.395 144 I N 2.686 123.151 120.570 -0.175 0.000 2.493 144 I HA 0.472 4.642 4.170 0.000 0.000 0.298 144 I C -1.204 174.753 176.117 -0.266 0.000 0.998 144 I CA -0.761 60.477 61.300 -0.104 0.000 1.137 144 I CB 1.329 39.279 38.000 -0.082 0.000 1.310 144 I HN 0.588 nan 8.210 nan 0.000 0.445 145 Y N 2.786 123.099 120.300 0.021 0.000 2.536 145 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 145 Y C -0.434 175.461 175.900 -0.008 0.000 1.000 145 Y CA -0.765 57.345 58.100 0.016 0.000 1.051 145 Y CB 2.049 40.529 38.460 0.034 0.000 1.259 145 Y HN 0.418 nan 8.280 nan 0.000 0.468 146 E N 2.254 122.549 120.200 0.158 0.000 2.283 146 E HA 0.248 4.598 4.350 0.000 0.000 0.258 146 E C -1.091 175.581 176.600 0.120 0.000 0.893 146 E CA -0.569 55.860 56.400 0.049 0.000 0.798 146 E CB 0.780 30.506 29.700 0.043 0.000 1.242 146 E HN 0.716 nan 8.360 nan 0.000 0.414 147 H N 1.684 120.816 119.070 0.102 0.000 2.820 147 H HA -0.244 4.313 4.556 0.001 0.000 0.295 147 H C 1.017 176.381 175.328 0.059 0.000 1.187 147 H CA 1.400 57.491 56.048 0.072 0.000 1.144 147 H CB -1.169 28.622 29.762 0.047 0.000 1.354 147 H HN 1.077 nan 8.280 nan 0.000 0.395 148 G N -1.579 107.306 108.800 0.142 0.000 2.217 148 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 148 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 148 G C 0.273 175.303 174.900 0.217 0.000 0.990 148 G CA 0.188 45.347 45.100 0.098 0.000 0.627 148 G HN 0.460 nan 8.290 nan 0.000 0.522 149 V N 3.633 123.686 119.914 0.233 0.000 2.383 149 V HA 0.491 4.611 4.120 0.000 0.000 0.275 149 V C -1.485 174.710 176.094 0.170 0.000 1.036 149 V CA -1.510 60.907 62.300 0.194 0.000 0.889 149 V CB 1.573 33.460 31.823 0.108 0.000 0.985 149 V HN 0.248 nan 8.190 nan 0.000 0.459 150 P HA 0.150 nan 4.420 nan 0.000 0.271 150 P C 0.178 177.374 177.300 -0.173 0.000 1.226 150 P CA -0.029 62.883 63.100 -0.314 0.000 0.765 150 P CB 1.083 32.568 31.700 -0.360 0.000 0.835 151 Q N 1.717 121.402 119.800 -0.191 0.000 2.224 151 Q HA 0.037 4.377 4.340 0.000 0.000 0.203 151 Q C 0.630 176.569 176.000 -0.102 0.000 0.970 151 Q CA 1.141 56.878 55.803 -0.110 0.000 0.865 151 Q CB 0.117 28.794 28.738 -0.102 0.000 0.922 151 Q HN 0.666 nan 8.270 nan 0.000 0.445 152 A N -0.176 122.560 122.820 -0.141 0.000 2.586 152 A HA 0.532 4.852 4.320 0.000 0.000 0.290 152 A C -2.821 174.692 177.584 -0.117 0.000 1.086 152 A CA -1.303 50.673 52.037 -0.101 0.000 0.665 152 A CB 0.747 19.701 19.000 -0.076 0.000 1.279 152 A HN -0.168 nan 8.150 nan 0.000 0.423 153 P HA 0.317 nan 4.420 nan 0.000 0.270 153 P C -0.299 176.975 177.300 -0.044 0.000 1.223 153 P CA -0.321 62.748 63.100 -0.051 0.000 0.785 153 P CB 0.324 32.010 31.700 -0.025 0.000 0.923 154 L N 2.071 123.280 121.223 -0.023 0.000 2.654 154 L HA 0.240 4.580 4.340 0.000 0.000 0.271 154 L C -0.122 176.771 176.870 0.038 0.000 1.169 154 L CA 0.379 55.224 54.840 0.009 0.000 0.947 154 L CB -1.352 40.717 42.059 0.017 0.000 1.232 154 L HN 0.358 nan 8.230 nan 0.000 0.486 155 A N 5.053 127.899 122.820 0.044 0.000 2.325 155 A HA 0.717 5.037 4.320 0.000 0.000 0.333 155 A C -0.694 176.936 177.584 0.077 0.000 1.155 155 A CA -0.688 51.379 52.037 0.049 0.000 0.814 155 A CB 1.245 20.252 19.000 0.012 0.000 1.206 155 A HN 0.495 nan 8.150 nan 0.000 0.482 156 V N 1.878 121.827 119.914 0.059 0.000 2.432 156 V HA 0.397 4.517 4.120 0.000 0.000 0.275 156 V C 1.150 177.223 176.094 -0.035 0.000 1.043 156 V CA 0.673 62.968 62.300 -0.007 0.000 0.925 156 V CB 1.049 32.870 31.823 -0.004 0.000 0.985 156 V HN 1.108 nan 8.190 nan 0.000 0.466 157 T N 0.113 114.627 114.554 -0.067 0.000 3.091 157 T HA 0.601 4.951 4.350 0.000 0.000 0.277 157 T C 0.433 175.100 174.700 -0.055 0.000 0.996 157 T CA 0.283 62.355 62.100 -0.046 0.000 0.897 157 T CB 0.431 69.281 68.868 -0.031 0.000 1.109 157 T HN 1.197 nan 8.240 nan 0.000 0.534 158 G N 0.228 108.979 108.800 -0.082 0.000 2.315 158 G HA2 0.447 4.407 3.960 0.000 0.000 0.294 158 G HA3 0.447 4.407 3.960 0.000 0.000 0.294 158 G C -2.214 172.634 174.900 -0.087 0.000 1.300 158 G CA -0.858 44.200 45.100 -0.069 0.000 0.843 158 G HN 0.138 nan 8.290 nan 0.000 0.527 159 E N -0.569 119.595 120.200 -0.060 0.000 2.212 159 E HA 0.715 5.065 4.350 0.000 0.000 0.270 159 E C -0.827 175.747 176.600 -0.044 0.000 0.956 159 E CA -0.614 55.754 56.400 -0.053 0.000 0.825 159 E CB 2.347 32.027 29.700 -0.033 0.000 1.167 159 E HN 0.554 nan 8.360 nan 0.000 0.400 160 T N -0.191 114.341 114.554 -0.037 0.000 2.830 160 T HA 0.173 4.523 4.350 0.000 0.000 0.322 160 T C -1.159 173.534 174.700 -0.011 0.000 1.501 160 T CA -0.589 61.497 62.100 -0.023 0.000 1.036 160 T CB 1.149 70.000 68.868 -0.027 0.000 1.379 160 T HN 0.651 nan 8.240 nan 0.000 0.493 161 E N 1.669 121.867 120.200 -0.003 0.000 2.651 161 E HA 0.429 4.779 4.350 0.000 0.000 0.208 161 E C -0.073 176.532 176.600 0.009 0.000 0.997 161 E CA -0.632 55.770 56.400 0.004 0.000 1.020 161 E CB 0.494 30.196 29.700 0.004 0.000 1.052 161 E HN 0.263 nan 8.360 nan 0.000 0.465 162 K N 0.621 121.027 120.400 0.010 0.000 2.350 162 K HA 0.453 4.773 4.320 0.000 0.000 0.241 162 K C -0.744 175.869 176.600 0.022 0.000 0.994 162 K CA -0.740 55.557 56.287 0.016 0.000 0.839 162 K CB 2.103 34.611 32.500 0.013 0.000 1.244 162 K HN 0.179 nan 8.250 nan 0.000 0.443 163 T N -1.885 112.685 114.554 0.026 0.000 2.916 163 T HA 0.888 5.238 4.350 0.000 0.000 0.292 163 T C -0.068 174.651 174.700 0.033 0.000 1.055 163 T CA -0.758 61.361 62.100 0.031 0.000 1.009 163 T CB 1.928 70.811 68.868 0.025 0.000 1.118 163 T HN 0.795 nan 8.240 nan 0.000 0.497 164 G N 0.355 109.177 108.800 0.037 0.000 2.353 164 G HA2 0.444 4.404 3.960 0.000 0.000 0.308 164 G HA3 0.444 4.404 3.960 0.000 0.000 0.308 164 G C -1.157 173.769 174.900 0.043 0.000 1.418 164 G CA -0.748 44.374 45.100 0.036 0.000 0.966 164 G HN 0.882 nan 8.290 nan 0.000 0.638 165 T N 1.349 115.927 114.554 0.040 0.000 2.863 165 T HA 0.732 5.082 4.350 0.000 0.000 0.285 165 T C -0.398 174.329 174.700 0.045 0.000 1.009 165 T CA -0.554 61.573 62.100 0.046 0.000 0.989 165 T CB 1.633 70.525 68.868 0.040 0.000 1.004 165 T HN 0.656 nan 8.240 nan 0.000 0.455 166 M N 3.734 123.366 119.600 0.054 0.000 2.213 166 M HA 0.544 5.024 4.480 0.000 0.000 0.286 166 M C -2.053 174.287 176.300 0.066 0.000 1.008 166 M CA -0.940 54.391 55.300 0.050 0.000 0.937 166 M CB 1.374 34.001 32.600 0.045 0.000 1.600 166 M HN 0.413 nan 8.290 nan 0.000 0.450 167 V N 5.538 125.491 119.914 0.065 0.000 2.531 167 V HA 0.623 4.743 4.120 0.000 0.000 0.301 167 V C -0.536 175.602 176.094 0.074 0.000 1.034 167 V CA -0.750 61.607 62.300 0.095 0.000 0.865 167 V CB 2.350 34.236 31.823 0.105 0.000 0.995 167 V HN 0.853 nan 8.190 nan 0.000 0.424 168 R N 4.649 125.188 120.500 0.065 0.000 2.513 168 R HA 0.697 5.038 4.340 0.000 0.000 0.301 168 R C -1.635 174.632 176.300 -0.055 0.000 0.968 168 R CA -0.477 55.538 56.100 -0.142 0.000 0.872 168 R CB 1.553 31.701 30.300 -0.253 0.000 1.177 168 R HN 0.674 nan 8.270 nan 0.000 0.444 169 F N 1.387 121.178 119.950 -0.265 0.000 2.565 169 F HA 0.658 5.185 4.527 0.001 0.000 0.313 169 F C -1.441 174.281 175.800 -0.129 0.000 1.091 169 F CA -1.264 56.714 58.000 -0.037 0.000 0.915 169 F CB 1.251 40.261 39.000 0.018 0.000 1.208 169 F HN 0.294 nan 8.300 nan 0.000 0.453 170 W N 4.482 125.878 121.300 0.160 0.000 2.294 170 W HA 0.299 4.959 4.660 0.000 0.000 0.314 170 W C -2.508 174.155 176.519 0.239 0.000 1.044 170 W CA -1.901 55.514 57.345 0.118 0.000 1.284 170 W CB 1.851 31.341 29.460 0.049 0.000 1.231 170 W HN 0.312 nan 8.180 nan 0.000 0.419 171 P HA -0.081 nan 4.420 nan 0.000 0.265 171 P C 0.161 177.672 177.300 0.350 0.000 1.193 171 P CA 0.443 63.761 63.100 0.362 0.000 0.765 171 P CB 1.233 32.976 31.700 0.071 0.000 0.823 172 S N 3.321 119.273 115.700 0.419 0.000 2.481 172 S HA 0.086 4.556 4.470 0.000 0.000 0.282 172 S C 1.310 176.121 174.600 0.352 0.000 1.243 172 S CA -0.539 57.868 58.200 0.344 0.000 1.078 172 S CB -0.699 62.699 63.200 0.331 0.000 0.916 172 S HN 0.349 nan 8.310 nan 0.000 0.495 173 L N 4.221 125.592 121.223 0.247 0.000 2.627 173 L HA 0.175 4.515 4.340 0.000 0.000 0.233 173 L C 2.034 178.983 176.870 0.133 0.000 1.144 173 L CA 0.214 55.168 54.840 0.190 0.000 0.892 173 L CB -0.150 41.992 42.059 0.138 0.000 1.039 173 L HN 0.607 nan 8.230 nan 0.000 0.442 174 E N -0.740 119.535 120.200 0.126 0.000 2.452 174 E HA 0.017 4.367 4.350 0.000 0.000 0.197 174 E C 1.553 178.152 176.600 -0.002 0.000 1.022 174 E CA 0.519 56.953 56.400 0.057 0.000 0.890 174 E CB 0.569 30.298 29.700 0.049 0.000 0.918 174 E HN 0.282 nan 8.360 nan 0.000 0.496 175 T N -0.424 114.111 114.554 -0.032 0.000 3.044 175 T HA 0.175 4.525 4.350 0.000 0.000 0.237 175 T C 0.322 174.814 174.700 -0.346 0.000 1.001 175 T CA 0.073 62.020 62.100 -0.255 0.000 1.160 175 T CB 0.095 68.679 68.868 -0.473 0.000 0.889 175 T HN -0.071 nan 8.240 nan 0.000 0.442 176 F N 3.170 123.139 119.950 0.032 0.000 2.420 176 F HA 0.456 4.983 4.527 0.001 0.000 0.352 176 F C 1.015 176.815 175.800 0.001 0.000 1.108 176 F CA -0.804 57.201 58.000 0.008 0.000 1.162 176 F CB 0.762 39.752 39.000 -0.017 0.000 1.118 176 F HN 0.027 nan 8.300 nan 0.000 0.510 177 T N -0.608 114.036 114.554 0.150 0.000 2.926 177 T HA 0.380 4.730 4.350 0.000 0.000 0.289 177 T C 0.402 175.148 174.700 0.075 0.000 1.054 177 T CA -0.365 61.788 62.100 0.088 0.000 1.015 177 T CB 1.985 70.882 68.868 0.048 0.000 1.167 177 T HN 0.852 nan 8.240 nan 0.000 0.526 178 N N -0.905 117.825 118.700 0.051 0.000 3.594 178 N HA -0.244 4.496 4.740 0.000 0.000 0.203 178 N C -0.519 175.010 175.510 0.032 0.000 0.298 178 N CA 1.826 54.899 53.050 0.040 0.000 2.288 178 N CB -1.283 37.230 38.487 0.043 0.000 1.381 178 N HN 0.581 nan 8.380 nan 0.000 0.377 179 V N 1.891 121.826 119.914 0.036 0.000 2.370 179 V HA 0.204 4.324 4.120 0.000 0.000 0.257 179 V C 1.211 177.276 176.094 -0.049 0.000 1.064 179 V CA 0.985 63.291 62.300 0.009 0.000 0.975 179 V CB 0.544 32.391 31.823 0.039 0.000 1.067 179 V HN 0.708 nan 8.190 nan 0.000 0.485 180 T N 0.341 114.843 114.554 -0.087 0.000 3.040 180 T HA 0.314 4.664 4.350 0.000 0.000 0.266 180 T C 0.290 174.810 174.700 -0.300 0.000 1.005 180 T CA -0.245 61.760 62.100 -0.159 0.000 0.906 180 T CB 0.205 69.046 68.868 -0.045 0.000 1.082 180 T HN 0.587 nan 8.240 nan 0.000 0.531 181 E N 1.136 121.182 120.200 -0.255 0.000 2.187 181 E HA 0.450 4.800 4.350 0.000 0.000 0.268 181 E C -1.232 175.208 176.600 -0.267 0.000 0.896 181 E CA -0.959 55.297 56.400 -0.241 0.000 0.766 181 E CB 1.399 31.067 29.700 -0.054 0.000 1.142 181 E HN 0.247 nan 8.360 nan 0.000 0.408 182 F N 1.887 121.773 119.950 -0.106 0.000 2.578 182 F HA -0.002 4.525 4.527 0.000 0.000 0.376 182 F C 1.155 177.034 175.800 0.132 0.000 1.085 182 F CA 0.434 58.381 58.000 -0.088 0.000 1.260 182 F CB 0.299 39.203 39.000 -0.160 0.000 1.095 182 F HN 0.372 nan 8.300 nan 0.000 0.573 183 E N 3.311 123.849 120.200 0.563 0.000 2.134 183 E HA 0.052 4.402 4.350 0.000 0.000 0.278 183 E C 0.264 177.042 176.600 0.296 0.000 0.959 183 E CA -0.541 56.064 56.400 0.341 0.000 0.783 183 E CB 0.617 30.444 29.700 0.211 0.000 1.095 183 E HN 0.720 nan 8.360 nan 0.000 0.399 184 Y N 4.783 125.164 120.300 0.134 0.000 2.151 184 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 184 Y C 1.446 177.406 175.900 0.100 0.000 1.166 184 Y CA 2.440 60.603 58.100 0.105 0.000 1.163 184 Y CB 0.321 38.825 38.460 0.075 0.000 0.974 184 Y HN 0.685 nan 8.280 nan 0.000 0.511 185 E N -0.109 120.264 120.200 0.289 0.000 2.110 185 E HA -0.210 4.140 4.350 0.000 0.000 0.193 185 E C 2.214 178.858 176.600 0.074 0.000 0.988 185 E CA 1.616 58.130 56.400 0.190 0.000 0.804 185 E CB -0.287 29.499 29.700 0.143 0.000 0.745 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 I N 0.490 121.068 120.570 0.013 0.000 2.252 186 I HA -0.247 3.923 4.170 0.000 0.000 0.245 186 I C 2.066 178.238 176.117 0.091 0.000 1.102 186 I CA 0.637 61.915 61.300 -0.037 0.000 1.385 186 I CB -0.089 37.697 38.000 -0.357 0.000 1.064 186 I HN 0.116 nan 8.210 nan 0.000 0.414 187 L N 0.808 122.069 121.223 0.064 0.000 2.017 187 L HA -0.154 4.186 4.340 0.000 0.000 0.208 187 L C 2.706 179.588 176.870 0.019 0.000 1.073 187 L CA 2.149 57.049 54.840 0.100 0.000 0.745 187 L CB -1.225 40.799 42.059 -0.059 0.000 0.894 187 L HN 0.189 nan 8.230 nan 0.000 0.432 188 A N -0.784 121.987 122.820 -0.082 0.000 1.940 188 A HA -0.283 4.038 4.320 0.000 0.000 0.219 188 A C 2.434 179.947 177.584 -0.118 0.000 1.176 188 A CA 2.038 54.063 52.037 -0.020 0.000 0.631 188 A CB -0.544 18.548 19.000 0.153 0.000 0.814 188 A HN 0.422 nan 8.150 nan 0.000 0.446 189 K N -0.825 119.543 120.400 -0.052 0.000 2.026 189 K HA -0.223 4.097 4.320 0.000 0.000 0.208 189 K C 2.291 178.786 176.600 -0.175 0.000 1.048 189 K CA 1.771 58.002 56.287 -0.093 0.000 0.929 189 K CB -0.146 32.333 32.500 -0.034 0.000 0.713 189 K HN 0.279 nan 8.250 nan 0.000 0.439 190 R N 0.999 121.400 120.500 -0.166 0.000 2.093 190 R HA 0.069 4.409 4.340 0.000 0.000 0.224 190 R C 2.124 178.250 176.300 -0.290 0.000 1.101 190 R CA 1.136 57.046 56.100 -0.316 0.000 0.979 190 R CB -0.543 29.325 30.300 -0.721 0.000 0.877 190 R HN 0.274 nan 8.270 nan 0.000 0.441 191 L N 0.221 121.301 121.223 -0.237 0.000 2.191 191 L HA -0.106 4.234 4.340 0.000 0.000 0.212 191 L C 2.649 179.233 176.870 -0.476 0.000 1.103 191 L CA 1.519 56.209 54.840 -0.250 0.000 0.769 191 L CB -0.390 41.596 42.059 -0.121 0.000 0.908 191 L HN 0.276 nan 8.230 nan 0.000 0.438 192 R N 0.542 120.620 120.500 -0.703 0.000 2.075 192 R HA -0.139 4.202 4.340 0.000 0.000 0.226 192 R C 2.045 178.220 176.300 -0.208 0.000 1.114 192 R CA 1.220 56.951 56.100 -0.615 0.000 0.972 192 R CB 0.019 29.991 30.300 -0.547 0.000 0.869 192 R HN 0.347 nan 8.270 nan 0.000 0.437 193 E N 0.600 120.682 120.200 -0.195 0.000 2.110 193 E HA -0.188 4.163 4.350 0.000 0.000 0.193 193 E C 2.024 178.630 176.600 0.010 0.000 0.988 193 E CA 1.289 57.647 56.400 -0.070 0.000 0.804 193 E CB -0.058 29.576 29.700 -0.109 0.000 0.745 193 E HN 0.348 nan 8.360 nan 0.000 0.458 194 L N 0.438 121.620 121.223 -0.068 0.000 2.141 194 L HA -0.150 4.190 4.340 0.000 0.000 0.209 194 L C 2.595 179.471 176.870 0.009 0.000 1.094 194 L CA 0.666 55.480 54.840 -0.044 0.000 0.763 194 L CB -0.270 41.746 42.059 -0.071 0.000 0.908 194 L HN 0.135 nan 8.230 nan 0.000 0.437 195 S N 0.004 115.742 115.700 0.063 0.000 2.368 195 S HA -0.217 4.253 4.470 0.000 0.000 0.224 195 S C 1.964 176.687 174.600 0.204 0.000 1.029 195 S CA 1.115 59.411 58.200 0.161 0.000 0.988 195 S CB -0.291 63.110 63.200 0.336 0.000 0.838 195 S HN 0.473 nan 8.310 nan 0.000 0.462 196 F N 1.618 121.613 119.950 0.075 0.000 2.234 196 F HA 0.153 4.680 4.527 0.000 0.000 0.299 196 F C 1.521 177.327 175.800 0.009 0.000 1.087 196 F CA 1.149 59.171 58.000 0.037 0.000 1.340 196 F CB -0.089 38.859 39.000 -0.088 0.000 1.031 196 F HN 0.171 nan 8.300 nan 0.000 0.500 197 L N 0.114 121.169 121.223 -0.281 0.000 2.554 197 L HA 0.043 4.383 4.340 0.000 0.000 0.226 197 L C -0.239 176.496 176.870 -0.226 0.000 1.137 197 L CA 0.436 55.050 54.840 -0.377 0.000 0.863 197 L CB -0.454 41.505 42.059 -0.167 0.000 0.985 197 L HN 0.122 nan 8.230 nan 0.000 0.451 198 N N -0.972 117.647 118.700 -0.135 0.000 2.679 198 N HA 0.108 4.848 4.740 0.000 0.000 0.302 198 N C -0.611 174.866 175.510 -0.055 0.000 1.941 198 N CA -0.124 52.875 53.050 -0.085 0.000 0.875 198 N CB 0.991 39.446 38.487 -0.053 0.000 1.278 198 N HN -0.133 nan 8.380 nan 0.000 0.490 199 S N 0.064 115.730 115.700 -0.057 0.000 2.563 199 S HA 0.318 4.788 4.470 0.000 0.000 0.294 199 S C 1.532 176.146 174.600 0.023 0.000 1.279 199 S CA 0.967 59.177 58.200 0.016 0.000 1.069 199 S CB 0.533 63.741 63.200 0.013 0.000 0.828 199 S HN 0.784 nan 8.310 nan 0.000 0.497 200 G N 1.658 110.499 108.800 0.068 0.000 2.436 200 G HA2 -0.224 3.736 3.960 0.000 0.000 0.204 200 G HA3 -0.224 3.736 3.960 0.000 0.000 0.204 200 G C 0.085 174.943 174.900 -0.071 0.000 1.026 200 G CA -0.117 45.032 45.100 0.083 0.000 0.658 200 G HN 0.937 nan 8.290 nan 0.000 0.499 201 V N 2.389 122.204 119.914 -0.164 0.000 2.461 201 V HA 0.708 4.829 4.120 0.000 0.000 0.275 201 V C 0.660 176.526 176.094 -0.381 0.000 1.047 201 V CA 0.564 62.752 62.300 -0.187 0.000 0.955 201 V CB 1.468 33.243 31.823 -0.080 0.000 0.988 201 V HN 0.888 nan 8.190 nan 0.000 0.471 202 S N 7.208 122.730 115.700 -0.297 0.000 2.513 202 S HA 0.605 5.075 4.470 0.000 0.000 0.276 202 S C -0.536 174.081 174.600 0.029 0.000 1.254 202 S CA -0.557 57.555 58.200 -0.146 0.000 1.053 202 S CB 0.109 63.408 63.200 0.165 0.000 0.958 202 S HN 0.613 nan 8.310 nan 0.000 0.491 203 I N 5.274 125.933 120.570 0.148 0.000 2.447 203 I HA 0.472 4.642 4.170 0.000 0.000 0.287 203 I C -0.053 176.183 176.117 0.199 0.000 1.023 203 I CA -0.666 60.736 61.300 0.171 0.000 1.083 203 I CB 1.874 40.014 38.000 0.233 0.000 1.245 203 I HN 0.484 nan 8.210 nan 0.000 0.434 204 R N 5.980 126.508 120.500 0.047 0.000 2.562 204 R HA 0.709 5.049 4.340 0.000 0.000 0.298 204 R C -1.214 175.088 176.300 0.002 0.000 0.961 204 R CA -0.861 55.210 56.100 -0.049 0.000 0.881 204 R CB 2.734 32.925 30.300 -0.181 0.000 1.159 204 R HN 0.493 nan 8.270 nan 0.000 0.450 205 L N 3.296 124.520 121.223 0.003 0.000 2.341 205 L HA 0.573 4.913 4.340 0.000 0.000 0.278 205 L C -0.809 176.102 176.870 0.068 0.000 1.005 205 L CA -0.745 54.106 54.840 0.019 0.000 0.818 205 L CB 1.548 43.622 42.059 0.024 0.000 1.259 205 L HN 0.570 nan 8.230 nan 0.000 0.418 206 R N 2.576 123.105 120.500 0.048 0.000 2.574 206 R HA 0.351 4.691 4.340 0.000 0.000 0.288 206 R C -1.525 174.831 176.300 0.092 0.000 1.004 206 R CA -0.858 55.284 56.100 0.069 0.000 0.895 206 R CB 2.394 32.667 30.300 -0.044 0.000 1.191 206 R HN 0.398 nan 8.270 nan 0.000 0.444 207 D N 2.346 122.830 120.400 0.141 0.000 2.414 207 D HA 0.149 4.789 4.640 0.000 0.000 0.232 207 D C 0.041 176.326 176.300 -0.025 0.000 1.070 207 D CA -0.371 53.679 54.000 0.083 0.000 0.839 207 D CB 1.343 42.197 40.800 0.091 0.000 1.079 207 D HN 0.414 nan 8.370 nan 0.000 0.521 208 K N 2.172 122.533 120.400 -0.065 0.000 2.459 208 K HA 0.075 4.395 4.320 0.000 0.000 0.193 208 K C 1.528 178.114 176.600 -0.024 0.000 1.030 208 K CA 0.184 56.438 56.287 -0.055 0.000 1.026 208 K CB 0.745 33.199 32.500 -0.076 0.000 0.809 208 K HN 0.230 nan 8.250 nan 0.000 0.504 209 R N 1.165 121.656 120.500 -0.015 0.000 2.193 209 R HA -0.068 4.272 4.340 0.000 0.000 0.213 209 R C 0.827 177.118 176.300 -0.015 0.000 1.055 209 R CA 1.444 57.543 56.100 -0.001 0.000 0.995 209 R CB 0.134 30.444 30.300 0.016 0.000 0.893 209 R HN 0.304 nan 8.270 nan 0.000 0.459 210 D N -2.892 117.486 120.400 -0.036 0.000 2.530 210 D HA 0.054 4.694 4.640 0.000 0.000 0.290 210 D C 0.817 177.077 176.300 -0.066 0.000 1.398 210 D CA 0.545 54.515 54.000 -0.050 0.000 0.848 210 D CB 0.266 41.028 40.800 -0.063 0.000 1.279 210 D HN 0.132 nan 8.370 nan 0.000 0.483 211 G N 1.341 110.103 108.800 -0.063 0.000 2.162 211 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 211 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 211 G C 0.171 175.018 174.900 -0.088 0.000 0.976 211 G CA 0.328 45.390 45.100 -0.063 0.000 0.655 211 G HN 0.425 nan 8.290 nan 0.000 0.533 212 K N 0.481 120.789 120.400 -0.153 0.000 2.355 212 K HA 0.479 4.799 4.320 0.000 0.000 0.270 212 K C 0.240 176.783 176.600 -0.095 0.000 1.003 212 K CA 0.341 56.488 56.287 -0.233 0.000 0.957 212 K CB 0.794 32.929 32.500 -0.609 0.000 0.939 212 K HN 0.451 nan 8.250 nan 0.000 0.482 213 E N 1.497 121.679 120.200 -0.030 0.000 2.363 213 E HA 0.175 4.525 4.350 0.000 0.000 0.281 213 E C -1.792 174.832 176.600 0.040 0.000 0.953 213 E CA -0.573 55.861 56.400 0.056 0.000 0.778 213 E CB 1.672 31.367 29.700 -0.009 0.000 1.220 213 E HN 0.481 nan 8.360 nan 0.000 0.431 214 D N 1.356 121.759 120.400 0.004 0.000 2.645 214 D HA 0.247 4.887 4.640 0.000 0.000 0.228 214 D C -1.356 174.728 176.300 -0.359 0.000 1.148 214 D CA -0.426 53.439 54.000 -0.225 0.000 0.860 214 D CB 1.876 42.481 40.800 -0.325 0.000 1.548 214 D HN 0.455 nan 8.370 nan 0.000 0.460 215 H N 1.268 119.965 119.070 -0.623 0.000 2.906 215 H HA 0.337 4.893 4.556 0.000 0.000 0.324 215 H C -1.156 173.834 175.328 -0.563 0.000 0.973 215 H CA -0.649 55.124 56.048 -0.459 0.000 1.321 215 H CB 0.549 30.182 29.762 -0.215 0.000 1.535 215 H HN 0.099 nan 8.280 nan 0.000 0.518 216 F N 4.009 124.043 119.950 0.140 0.000 2.420 216 F HA 0.267 4.794 4.527 0.000 0.000 0.342 216 F C 0.531 176.268 175.800 -0.105 0.000 1.113 216 F CA -0.495 57.458 58.000 -0.078 0.000 1.059 216 F CB 1.065 40.125 39.000 0.100 0.000 1.128 216 F HN 0.618 nan 8.300 nan 0.000 0.475 217 H N 3.653 122.571 119.070 -0.253 0.000 3.225 217 H HA 0.142 4.698 4.556 0.000 0.000 0.205 217 H C -1.527 173.696 175.328 -0.174 0.000 1.314 217 H CA -0.803 55.142 56.048 -0.171 0.000 1.336 217 H CB -0.331 29.242 29.762 -0.316 0.000 2.276 217 H HN 0.552 nan 8.280 nan 0.000 0.535 218 Y N 1.789 122.229 120.300 0.233 0.000 2.587 218 Y HA 0.120 4.670 4.550 0.000 0.000 0.344 218 Y C 1.409 177.417 175.900 0.179 0.000 1.061 218 Y CA 0.937 59.153 58.100 0.192 0.000 1.370 218 Y CB 0.291 38.880 38.460 0.214 0.000 1.163 218 Y HN 0.539 nan 8.280 nan 0.000 0.527 219 E N 0.000 120.352 120.200 0.253 0.000 2.725 219 E HA 0.000 4.350 4.350 0.000 0.000 0.291 219 E CA 0.000 56.501 56.400 0.169 0.000 0.976 219 E CB 0.000 29.810 29.700 0.183 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440