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 1m1b_1_B DATA FIRST_RESID 5 DATA SEQUENCE VKKTTQLKQM LNSKDLEFIM EAHNGLSARI VQEAGFKGIW GSGLSVSAQL DATA SEQUENCE GVRDSNEASW TQVVEVLEFM SDASDVPILL DADTGYGNFN NARRLVRKLE DATA SEQUENCE DRGVAGACLE DKLFPKTNSL HDGRAQPLAD IEEFALKIKA CKDSQTDPDF DATA SEQUENCE CIVARVEAFI AGWGLDEALK RAEAYRNAGA DAILMHSKKA DPSDIEAFMK DATA SEQUENCE AWNNQGPVVI VPTKYYKTPT DHFRDMGVSM VIWANHNLRA SVSAIQQTTK DATA SEQUENCE QIYDDQSLVN VEDKIVSVKE IFRLQRDDEL VQAEDKYLP 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.114 176.094 0.033 0.000 1.182 5 V CA 0.000 62.318 62.300 0.030 0.000 1.235 5 V CB 0.000 31.840 31.823 0.029 0.000 1.184 6 K N 1.357 121.778 120.400 0.034 0.000 2.447 6 K HA 0.190 4.510 4.320 -0.000 0.000 0.281 6 K C 0.920 177.544 176.600 0.041 0.000 1.031 6 K CA 0.168 56.479 56.287 0.040 0.000 1.019 6 K CB 0.809 33.335 32.500 0.043 0.000 0.918 6 K HN 0.664 nan 8.250 nan 0.000 0.476 7 K N 0.975 121.403 120.400 0.046 0.000 2.034 7 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 7 K C 2.214 178.832 176.600 0.030 0.000 1.051 7 K CA 2.544 58.857 56.287 0.043 0.000 0.931 7 K CB -0.282 32.249 32.500 0.051 0.000 0.715 7 K HN 0.810 nan 8.250 nan 0.000 0.446 8 T N -1.453 113.127 114.554 0.042 0.000 2.720 8 T HA -0.163 4.186 4.350 -0.000 0.000 0.268 8 T C 2.054 176.759 174.700 0.010 0.000 1.037 8 T CA 1.978 64.089 62.100 0.018 0.000 1.144 8 T CB -0.826 68.095 68.868 0.088 0.000 0.864 8 T HN 0.094 nan 8.240 nan 0.000 0.444 9 T N 1.625 116.196 114.554 0.029 0.000 2.746 9 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 9 T C 2.128 176.839 174.700 0.018 0.000 1.039 9 T CA 1.490 63.605 62.100 0.025 0.000 1.142 9 T CB -0.437 68.449 68.868 0.030 0.000 0.866 9 T HN 0.493 nan 8.240 nan 0.000 0.444 10 Q N -0.053 119.760 119.800 0.022 0.000 2.077 10 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 10 Q C 2.306 178.315 176.000 0.015 0.000 0.989 10 Q CA 1.433 57.250 55.803 0.024 0.000 0.853 10 Q CB -0.289 28.469 28.738 0.033 0.000 0.907 10 Q HN 0.356 nan 8.270 nan 0.000 0.418 11 L N 0.776 122.000 121.223 0.001 0.000 2.109 11 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 11 L C 2.131 178.987 176.870 -0.024 0.000 1.086 11 L CA 1.857 56.687 54.840 -0.017 0.000 0.760 11 L CB -0.365 41.664 42.059 -0.049 0.000 0.910 11 L HN 0.017 nan 8.230 nan 0.000 0.437 12 K N -0.867 119.520 120.400 -0.022 0.000 2.057 12 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 12 K C 2.111 178.710 176.600 -0.002 0.000 1.049 12 K CA 1.678 57.956 56.287 -0.014 0.000 0.931 12 K CB -0.170 32.328 32.500 -0.002 0.000 0.714 12 K HN 0.493 nan 8.250 nan 0.000 0.440 13 Q N -0.129 119.673 119.800 0.005 0.000 2.135 13 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 13 Q C 2.125 178.127 176.000 0.004 0.000 0.981 13 Q CA 1.963 57.771 55.803 0.009 0.000 0.856 13 Q CB -0.089 28.658 28.738 0.015 0.000 0.902 13 Q HN 0.446 nan 8.270 nan 0.000 0.425 14 M N -0.157 119.443 119.600 -0.001 0.000 2.156 14 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 14 M C 2.006 178.290 176.300 -0.026 0.000 1.067 14 M CA 1.169 56.462 55.300 -0.011 0.000 1.131 14 M CB -0.052 32.543 32.600 -0.008 0.000 1.368 14 M HN 0.199 nan 8.290 nan 0.000 0.416 15 L N -0.052 121.158 121.223 -0.022 0.000 2.201 15 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 15 L C 1.606 178.475 176.870 -0.002 0.000 1.105 15 L CA 0.686 55.514 54.840 -0.020 0.000 0.775 15 L CB -0.592 41.459 42.059 -0.013 0.000 0.913 15 L HN 0.361 nan 8.230 nan 0.000 0.440 16 N N -0.501 118.201 118.700 0.004 0.000 2.336 16 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 16 N C 0.603 176.119 175.510 0.010 0.000 1.113 16 N CA 0.188 53.246 53.050 0.014 0.000 0.858 16 N CB 0.216 38.713 38.487 0.017 0.000 0.970 16 N HN 0.250 nan 8.380 nan 0.000 0.471 17 S N 0.234 115.934 115.700 0.001 0.000 2.579 17 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 17 S C 0.975 175.575 174.600 0.000 0.000 1.345 17 S CA -0.456 57.745 58.200 0.001 0.000 1.031 17 S CB 1.798 64.995 63.200 -0.005 0.000 0.892 17 S HN 0.110 nan 8.310 nan 0.000 0.529 18 K N 0.263 120.667 120.400 0.006 0.000 2.458 18 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 18 K C -0.766 175.837 176.600 0.005 0.000 1.024 18 K CA 0.123 56.415 56.287 0.010 0.000 1.108 18 K CB -0.111 32.398 32.500 0.014 0.000 0.846 18 K HN 0.709 nan 8.250 nan 0.000 0.518 19 D N 0.448 120.845 120.400 -0.005 0.000 2.181 19 D HA 0.107 4.747 4.640 -0.000 0.000 0.248 19 D C -1.142 175.118 176.300 -0.066 0.000 1.020 19 D CA -0.578 53.414 54.000 -0.013 0.000 0.891 19 D CB 1.418 42.220 40.800 0.004 0.000 1.187 19 D HN -0.059 nan 8.370 nan 0.000 0.443 20 L N 2.949 124.118 121.223 -0.091 0.000 2.485 20 L HA 0.154 4.494 4.340 -0.000 0.000 0.279 20 L C -0.289 176.310 176.870 -0.451 0.000 1.124 20 L CA 0.410 55.100 54.840 -0.251 0.000 0.888 20 L CB -0.232 41.717 42.059 -0.185 0.000 1.217 20 L HN 0.279 nan 8.230 nan 0.000 0.464 21 E N 4.392 124.310 120.200 -0.471 0.000 2.250 21 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 21 E C -1.209 174.960 176.600 -0.719 0.000 1.018 21 E CA -0.334 55.826 56.400 -0.400 0.000 0.873 21 E CB 1.496 31.097 29.700 -0.164 0.000 1.134 21 E HN 0.415 nan 8.360 nan 0.000 0.403 22 F N 0.697 120.654 119.950 0.012 0.000 2.565 22 F HA 0.480 5.007 4.527 -0.000 0.000 0.313 22 F C 0.153 175.968 175.800 0.024 0.000 1.091 22 F CA -1.024 56.946 58.000 -0.049 0.000 0.915 22 F CB 1.317 40.413 39.000 0.161 0.000 1.208 22 F HN 0.232 nan 8.300 nan 0.000 0.453 23 I N 1.070 121.639 120.570 -0.001 0.000 2.533 23 I HA 0.695 4.865 4.170 -0.000 0.000 0.290 23 I C -1.090 174.897 176.117 -0.216 0.000 1.056 23 I CA -1.037 60.240 61.300 -0.038 0.000 1.057 23 I CB 2.053 40.055 38.000 0.004 0.000 1.240 23 I HN 0.582 nan 8.210 nan 0.000 0.423 24 M N 4.944 124.274 119.600 -0.451 0.000 2.314 24 M HA 0.366 4.846 4.480 -0.000 0.000 0.342 24 M C -0.019 176.261 176.300 -0.033 0.000 1.171 24 M CA 0.148 55.179 55.300 -0.448 0.000 1.098 24 M CB 1.122 32.981 32.600 -1.234 0.000 1.559 24 M HN 0.736 nan 8.290 nan 0.000 0.459 25 E N 2.894 123.179 120.200 0.141 0.000 2.354 25 E HA 0.549 4.899 4.350 -0.000 0.000 0.269 25 E C -1.821 174.875 176.600 0.160 0.000 1.036 25 E CA -0.043 56.512 56.400 0.258 0.000 0.876 25 E CB 0.795 30.711 29.700 0.361 0.000 1.009 25 E HN 0.761 nan 8.360 nan 0.000 0.416 26 A N 4.064 126.961 122.820 0.128 0.000 2.556 26 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 26 A C -0.374 177.247 177.584 0.062 0.000 1.091 26 A CA -0.473 51.588 52.037 0.040 0.000 0.704 26 A CB 1.112 20.110 19.000 -0.004 0.000 1.300 26 A HN 0.893 nan 8.150 nan 0.000 0.406 27 H N -0.377 118.706 119.070 0.021 0.000 3.540 27 H HA 0.252 4.808 4.556 -0.000 0.000 0.259 27 H C -0.457 174.877 175.328 0.010 0.000 1.197 27 H CA 0.339 56.389 56.048 0.004 0.000 1.136 27 H CB 0.074 29.837 29.762 0.001 0.000 1.605 27 H HN 0.702 nan 8.280 nan 0.000 0.657 28 N N -0.907 117.695 118.700 -0.163 0.000 3.046 28 N HA 0.179 4.919 4.740 -0.000 0.000 0.243 28 N C 1.093 176.569 175.510 -0.058 0.000 1.452 28 N CA -0.171 52.840 53.050 -0.066 0.000 0.882 28 N CB 0.455 38.906 38.487 -0.060 0.000 1.425 28 N HN -0.056 nan 8.380 nan 0.000 0.517 29 G N -0.007 108.800 108.800 0.013 0.000 2.513 29 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.219 29 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.219 29 G C 1.054 175.960 174.900 0.009 0.000 1.160 29 G CA 1.416 46.548 45.100 0.054 0.000 0.767 29 G HN 0.512 nan 8.290 nan 0.000 0.571 30 L N 1.775 122.982 121.223 -0.025 0.000 2.012 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 30 L C 3.196 180.039 176.870 -0.045 0.000 1.073 30 L CA 2.813 57.638 54.840 -0.026 0.000 0.748 30 L CB -0.740 41.300 42.059 -0.033 0.000 0.891 30 L HN 0.378 nan 8.230 nan 0.000 0.431 31 S N -0.912 114.714 115.700 -0.124 0.000 2.402 31 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 31 S C 2.085 176.654 174.600 -0.051 0.000 1.021 31 S CA 0.668 58.792 58.200 -0.128 0.000 0.974 31 S CB -0.868 62.131 63.200 -0.335 0.000 0.800 31 S HN 0.483 nan 8.310 nan 0.000 0.484 32 A N 2.136 124.931 122.820 -0.043 0.000 1.930 32 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 32 A C 2.293 179.904 177.584 0.045 0.000 1.175 32 A CA 1.485 53.530 52.037 0.013 0.000 0.627 32 A CB -0.648 18.364 19.000 0.021 0.000 0.815 32 A HN 0.552 nan 8.150 nan 0.000 0.443 33 R N -0.256 120.267 120.500 0.039 0.000 2.115 33 R HA 0.071 4.411 4.340 -0.000 0.000 0.226 33 R C 1.781 178.118 176.300 0.062 0.000 1.100 33 R CA 1.225 57.357 56.100 0.053 0.000 0.980 33 R CB -0.433 29.896 30.300 0.049 0.000 0.875 33 R HN 0.540 nan 8.270 nan 0.000 0.445 34 I N -0.436 120.166 120.570 0.054 0.000 2.113 34 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 34 I C 2.055 178.239 176.117 0.113 0.000 1.070 34 I CA 1.130 62.471 61.300 0.068 0.000 1.332 34 I CB -0.299 37.733 38.000 0.053 0.000 1.044 34 I HN 0.007 nan 8.210 nan 0.000 0.402 35 V N 0.514 120.508 119.914 0.134 0.000 2.278 35 V HA -0.383 3.736 4.120 -0.000 0.000 0.251 35 V C 2.526 178.771 176.094 0.252 0.000 1.062 35 V CA 2.072 64.514 62.300 0.237 0.000 1.038 35 V CB -0.735 31.191 31.823 0.170 0.000 0.646 35 V HN 0.522 nan 8.190 nan 0.000 0.447 36 Q N -0.358 119.541 119.800 0.164 0.000 2.045 36 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 36 Q C 2.303 178.370 176.000 0.111 0.000 0.991 36 Q CA 2.331 58.217 55.803 0.138 0.000 0.851 36 Q CB -0.167 28.630 28.738 0.098 0.000 0.911 36 Q HN 0.738 nan 8.270 nan 0.000 0.418 37 E N -0.293 119.961 120.200 0.090 0.000 2.204 37 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 37 E C 1.776 178.406 176.600 0.050 0.000 0.990 37 E CA 0.707 57.145 56.400 0.062 0.000 0.821 37 E CB -0.076 29.656 29.700 0.053 0.000 0.750 37 E HN 0.389 nan 8.360 nan 0.000 0.477 38 A N 0.254 123.116 122.820 0.072 0.000 2.070 38 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 38 A C 1.972 179.517 177.584 -0.065 0.000 1.159 38 A CA 1.617 53.669 52.037 0.025 0.000 0.656 38 A CB -0.232 18.823 19.000 0.092 0.000 0.800 38 A HN 0.413 nan 8.150 nan 0.000 0.453 39 G N -2.970 105.814 108.800 -0.026 0.000 2.480 39 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.193 39 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.193 39 G C 0.085 174.955 174.900 -0.050 0.000 1.004 39 G CA -0.205 44.851 45.100 -0.074 0.000 0.696 39 G HN 0.251 nan 8.290 nan 0.000 0.478 40 F N 1.853 121.858 119.950 0.090 0.000 2.642 40 F HA 0.303 4.830 4.527 -0.000 0.000 0.371 40 F C 1.812 177.671 175.800 0.099 0.000 1.120 40 F CA 1.146 59.216 58.000 0.116 0.000 1.331 40 F CB 0.723 39.805 39.000 0.137 0.000 1.044 40 F HN 0.014 nan 8.300 nan 0.000 0.594 41 K N 1.144 121.740 120.400 0.326 0.000 2.379 41 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 41 K C 0.744 177.449 176.600 0.174 0.000 1.031 41 K CA 0.397 56.803 56.287 0.198 0.000 1.037 41 K CB 0.321 32.914 32.500 0.155 0.000 0.824 41 K HN 0.770 nan 8.250 nan 0.000 0.516 42 G N 0.340 109.267 108.800 0.211 0.000 2.692 42 G HA2 0.599 4.558 3.960 -0.000 0.000 0.291 42 G HA3 0.599 4.558 3.960 -0.000 0.000 0.291 42 G C -1.602 173.368 174.900 0.116 0.000 1.423 42 G CA -0.728 44.453 45.100 0.135 0.000 0.843 42 G HN -0.030 nan 8.290 nan 0.000 0.486 43 I N 0.516 121.146 120.570 0.099 0.000 2.545 43 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 43 I C -0.766 175.451 176.117 0.168 0.000 1.040 43 I CA -0.763 60.595 61.300 0.096 0.000 1.068 43 I CB 2.599 40.644 38.000 0.076 0.000 1.251 43 I HN 0.627 nan 8.210 nan 0.000 0.424 44 W N 6.468 127.745 121.300 -0.038 0.000 2.291 44 W HA 0.539 5.199 4.660 -0.000 0.000 0.312 44 W C -0.282 176.242 176.519 0.008 0.000 1.061 44 W CA -0.977 56.352 57.345 -0.027 0.000 1.296 44 W CB 1.655 31.091 29.460 -0.040 0.000 1.223 44 W HN 0.641 nan 8.180 nan 0.000 0.421 45 G N 3.826 112.365 108.800 -0.436 0.000 2.741 45 G HA2 0.105 4.065 3.960 -0.000 0.000 0.301 45 G HA3 0.105 4.065 3.960 -0.000 0.000 0.301 45 G C -0.043 174.356 174.900 -0.835 0.000 0.834 45 G CA -0.300 44.535 45.100 -0.441 0.000 1.683 45 G HN 0.485 nan 8.290 nan 0.000 0.506 46 S N 2.008 117.311 115.700 -0.661 0.000 2.465 46 S HA 0.311 4.781 4.470 -0.000 0.000 0.280 46 S C 1.850 176.325 174.600 -0.209 0.000 1.232 46 S CA 0.076 57.992 58.200 -0.472 0.000 1.066 46 S CB 0.768 63.972 63.200 0.005 0.000 0.929 46 S HN 0.571 nan 8.310 nan 0.000 0.494 47 G N 4.754 113.443 108.800 -0.185 0.000 2.418 47 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 47 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 47 G C 1.220 176.115 174.900 -0.009 0.000 1.158 47 G CA 0.964 46.031 45.100 -0.055 0.000 0.771 47 G HN 0.708 nan 8.290 nan 0.000 0.545 48 L N 1.209 122.434 121.223 0.004 0.000 2.017 48 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 48 L C 2.877 179.733 176.870 -0.023 0.000 1.073 48 L CA 2.589 57.430 54.840 0.001 0.000 0.745 48 L CB -0.665 41.400 42.059 0.011 0.000 0.894 48 L HN 0.172 nan 8.230 nan 0.000 0.432 49 S N -1.171 114.516 115.700 -0.022 0.000 2.368 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 49 S C 1.983 176.553 174.600 -0.051 0.000 1.029 49 S CA 1.263 59.421 58.200 -0.070 0.000 0.988 49 S CB -0.482 62.708 63.200 -0.017 0.000 0.838 49 S HN 0.330 nan 8.310 nan 0.000 0.462 50 V N 2.734 122.654 119.914 0.010 0.000 2.295 50 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 50 V C 2.732 178.835 176.094 0.015 0.000 1.049 50 V CA 2.055 64.377 62.300 0.038 0.000 1.024 50 V CB -1.046 30.795 31.823 0.029 0.000 0.648 50 V HN 0.692 nan 8.190 nan 0.000 0.447 51 S N 0.877 116.581 115.700 0.007 0.000 2.383 51 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 51 S C 2.080 176.672 174.600 -0.014 0.000 1.026 51 S CA 1.210 59.414 58.200 0.007 0.000 0.981 51 S CB -0.506 62.705 63.200 0.017 0.000 0.818 51 S HN 0.567 nan 8.310 nan 0.000 0.472 52 A N 2.431 125.228 122.820 -0.039 0.000 1.930 52 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 52 A C 2.332 179.872 177.584 -0.073 0.000 1.175 52 A CA 1.443 53.442 52.037 -0.063 0.000 0.627 52 A CB -0.814 18.129 19.000 -0.095 0.000 0.815 52 A HN 0.786 nan 8.150 nan 0.000 0.443 53 Q N 0.006 119.759 119.800 -0.078 0.000 2.224 53 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 53 Q C 1.531 177.523 176.000 -0.014 0.000 0.970 53 Q CA 1.530 57.306 55.803 -0.045 0.000 0.865 53 Q CB -0.631 28.133 28.738 0.042 0.000 0.922 53 Q HN 0.552 nan 8.270 nan 0.000 0.445 54 L N 0.043 121.261 121.223 -0.009 0.000 2.478 54 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 54 L C 1.170 178.032 176.870 -0.013 0.000 1.140 54 L CA 0.550 55.386 54.840 -0.007 0.000 0.842 54 L CB -0.482 41.576 42.059 -0.002 0.000 0.953 54 L HN 0.680 nan 8.230 nan 0.000 0.452 55 G N 0.513 109.302 108.800 -0.018 0.000 2.143 55 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 55 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 55 G C 0.235 175.128 174.900 -0.012 0.000 0.981 55 G CA 0.258 45.347 45.100 -0.018 0.000 0.665 55 G HN 0.270 nan 8.290 nan 0.000 0.528 56 V N -3.484 116.425 119.914 -0.008 0.000 3.177 56 V HA 0.922 5.042 4.120 -0.000 0.000 0.319 56 V C 0.576 176.672 176.094 0.003 0.000 1.125 56 V CA -1.798 60.502 62.300 -0.001 0.000 1.029 56 V CB 1.295 33.120 31.823 0.003 0.000 1.119 56 V HN 0.324 nan 8.190 nan 0.000 0.452 57 R N 0.156 120.663 120.500 0.011 0.000 2.500 57 R HA 0.355 4.695 4.340 -0.000 0.000 0.275 57 R C -0.429 175.886 176.300 0.024 0.000 1.051 57 R CA -0.349 55.764 56.100 0.021 0.000 1.088 57 R CB 0.390 30.707 30.300 0.028 0.000 1.063 57 R HN 0.890 nan 8.270 nan 0.000 0.511 58 D N 0.351 120.769 120.400 0.030 0.000 2.767 58 D HA 0.040 4.680 4.640 -0.000 0.000 0.231 58 D C -0.557 175.763 176.300 0.033 0.000 1.105 58 D CA 0.363 54.382 54.000 0.031 0.000 1.024 58 D CB -0.025 40.786 40.800 0.019 0.000 1.123 58 D HN 0.343 nan 8.370 nan 0.000 0.470 59 S N 1.359 117.070 115.700 0.018 0.000 2.977 59 S HA 0.120 4.590 4.470 -0.000 0.000 0.250 59 S C 0.016 174.576 174.600 -0.068 0.000 1.005 59 S CA -0.606 57.581 58.200 -0.020 0.000 1.081 59 S CB 0.054 63.244 63.200 -0.016 0.000 1.018 59 S HN 0.421 nan 8.310 nan 0.000 0.539 60 N N 2.102 120.796 118.700 -0.009 0.000 2.740 60 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 60 N C 0.572 176.095 175.510 0.022 0.000 1.062 60 N CA 0.982 54.048 53.050 0.027 0.000 0.704 60 N CB -0.728 37.624 38.487 -0.225 0.000 0.968 60 N HN 0.671 nan 8.380 nan 0.000 0.547 61 E N -0.050 120.167 120.200 0.028 0.000 2.075 61 E HA 0.102 4.452 4.350 -0.000 0.000 0.190 61 E C 0.996 177.621 176.600 0.041 0.000 0.969 61 E CA 0.737 57.153 56.400 0.026 0.000 0.815 61 E CB 0.124 29.831 29.700 0.012 0.000 0.776 61 E HN 0.478 nan 8.360 nan 0.000 0.457 62 A N 2.273 125.117 122.820 0.040 0.000 2.450 62 A HA 0.195 4.515 4.320 -0.000 0.000 0.255 62 A C 0.524 178.119 177.584 0.019 0.000 1.096 62 A CA -0.234 51.813 52.037 0.017 0.000 0.778 62 A CB 0.160 19.166 19.000 0.010 0.000 1.031 62 A HN 0.204 nan 8.150 nan 0.000 0.494 63 S N 3.547 119.225 115.700 -0.036 0.000 2.569 63 S HA 0.002 4.472 4.470 -0.000 0.000 0.274 63 S C 1.137 175.618 174.600 -0.198 0.000 1.353 63 S CA 0.282 58.427 58.200 -0.092 0.000 1.023 63 S CB 0.145 63.220 63.200 -0.208 0.000 0.876 63 S HN 1.170 nan 8.310 nan 0.000 0.540 64 W N 1.566 122.678 121.300 -0.313 0.000 2.425 64 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 64 W C 1.466 177.759 176.519 -0.377 0.000 1.231 64 W CA 1.331 58.266 57.345 -0.684 0.000 1.248 64 W CB -2.085 26.732 29.460 -1.072 0.000 1.117 64 W HN 0.842 nan 8.180 nan 0.000 0.568 65 T N -0.647 113.251 114.554 -1.093 0.000 2.904 65 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 65 T C 1.768 176.248 174.700 -0.367 0.000 1.059 65 T CA 1.514 63.098 62.100 -0.860 0.000 1.137 65 T CB -0.663 67.629 68.868 -0.960 0.000 0.879 65 T HN 0.263 nan 8.240 nan 0.000 0.467 66 Q N 0.629 120.257 119.800 -0.287 0.000 2.124 66 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 66 Q C 2.561 178.518 176.000 -0.071 0.000 0.977 66 Q CA 1.317 57.037 55.803 -0.139 0.000 0.850 66 Q CB -0.435 28.240 28.738 -0.106 0.000 0.901 66 Q HN 0.436 nan 8.270 nan 0.000 0.429 67 V N 0.036 119.905 119.914 -0.076 0.000 2.358 67 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 67 V C 2.187 178.293 176.094 0.020 0.000 1.047 67 V CA 1.269 63.566 62.300 -0.004 0.000 1.035 67 V CB -0.374 31.463 31.823 0.022 0.000 0.658 67 V HN 0.183 nan 8.190 nan 0.000 0.452 68 V N 0.127 120.040 119.914 -0.002 0.000 2.343 68 V HA -0.310 3.809 4.120 -0.000 0.000 0.247 68 V C 2.454 178.557 176.094 0.015 0.000 1.051 68 V CA 2.425 64.746 62.300 0.036 0.000 1.036 68 V CB -0.540 31.311 31.823 0.047 0.000 0.654 68 V HN 0.683 nan 8.190 nan 0.000 0.451 69 E N -0.140 120.055 120.200 -0.009 0.000 2.106 69 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 69 E C 2.197 178.883 176.600 0.144 0.000 0.984 69 E CA 1.328 57.744 56.400 0.027 0.000 0.806 69 E CB -0.027 29.692 29.700 0.032 0.000 0.750 69 E HN 0.370 nan 8.360 nan 0.000 0.458 70 V N 0.718 120.710 119.914 0.131 0.000 2.287 70 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 70 V C 2.260 178.445 176.094 0.151 0.000 1.053 70 V CA 1.447 63.844 62.300 0.162 0.000 1.027 70 V CB -0.336 31.539 31.823 0.087 0.000 0.646 70 V HN 0.317 nan 8.190 nan 0.000 0.447 71 L N -0.214 121.063 121.223 0.091 0.000 2.275 71 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 71 L C 2.385 179.289 176.870 0.057 0.000 1.119 71 L CA 1.769 56.651 54.840 0.070 0.000 0.790 71 L CB -0.654 41.440 42.059 0.058 0.000 0.919 71 L HN 0.451 nan 8.230 nan 0.000 0.443 72 E N -0.642 119.574 120.200 0.026 0.000 2.047 72 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 72 E C 2.199 178.740 176.600 -0.097 0.000 0.987 72 E CA 1.249 57.609 56.400 -0.066 0.000 0.799 72 E CB -0.174 29.430 29.700 -0.160 0.000 0.752 72 E HN 0.377 nan 8.360 nan 0.000 0.449 73 F N 0.684 120.635 119.950 0.003 0.000 2.161 73 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 73 F C 2.440 178.243 175.800 0.005 0.000 1.089 73 F CA 1.338 59.340 58.000 0.002 0.000 1.282 73 F CB -0.210 38.789 39.000 -0.002 0.000 1.010 73 F HN 0.094 nan 8.300 nan 0.000 0.485 74 M N -1.318 118.383 119.600 0.168 0.000 2.099 74 M HA -0.205 4.274 4.480 -0.000 0.000 0.262 74 M C 2.548 178.889 176.300 0.067 0.000 1.067 74 M CA 1.791 57.150 55.300 0.098 0.000 1.124 74 M CB -0.581 32.060 32.600 0.068 0.000 1.353 74 M HN 0.110 nan 8.290 nan 0.000 0.410 75 S N 0.333 116.063 115.700 0.050 0.000 2.368 75 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 75 S C 1.376 175.995 174.600 0.031 0.000 1.030 75 S CA 1.722 59.946 58.200 0.039 0.000 0.999 75 S CB -0.367 62.853 63.200 0.033 0.000 0.844 75 S HN 0.368 nan 8.310 nan 0.000 0.459 76 D N 1.477 121.885 120.400 0.014 0.000 2.182 76 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 76 D C 1.673 177.998 176.300 0.042 0.000 0.986 76 D CA 1.348 55.353 54.000 0.008 0.000 0.847 76 D CB -0.396 40.386 40.800 -0.030 0.000 0.942 76 D HN 0.509 nan 8.370 nan 0.000 0.467 77 A N -0.239 122.619 122.820 0.064 0.000 2.337 77 A HA 0.348 4.668 4.320 -0.000 0.000 0.227 77 A C 0.333 177.952 177.584 0.059 0.000 1.259 77 A CA -0.003 52.075 52.037 0.068 0.000 0.870 77 A CB -0.107 18.943 19.000 0.083 0.000 0.927 77 A HN 0.158 nan 8.150 nan 0.000 0.497 78 S N -1.696 114.037 115.700 0.055 0.000 2.556 78 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 78 S C -0.803 173.830 174.600 0.054 0.000 1.135 78 S CA -0.666 57.569 58.200 0.058 0.000 0.858 78 S CB 1.489 64.727 63.200 0.063 0.000 1.114 78 S HN 0.082 nan 8.310 nan 0.000 0.468 79 D N 0.699 121.133 120.400 0.057 0.000 2.379 79 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 79 D C 1.115 177.450 176.300 0.057 0.000 1.065 79 D CA 0.475 54.506 54.000 0.052 0.000 0.848 79 D CB 0.648 41.477 40.800 0.049 0.000 0.949 79 D HN 0.561 nan 8.370 nan 0.000 0.509 80 V N -1.133 118.821 119.914 0.067 0.000 3.109 80 V HA 0.572 4.692 4.120 -0.000 0.000 0.317 80 V C -2.583 173.551 176.094 0.066 0.000 1.074 80 V CA -2.003 60.341 62.300 0.073 0.000 1.033 80 V CB 1.560 33.442 31.823 0.100 0.000 1.111 80 V HN -0.224 nan 8.190 nan 0.000 0.458 81 P HA 0.477 nan 4.420 nan 0.000 0.276 81 P C -0.939 176.391 177.300 0.050 0.000 1.244 81 P CA -0.230 62.896 63.100 0.044 0.000 0.801 81 P CB 1.144 32.858 31.700 0.023 0.000 1.006 82 I N 1.493 122.084 120.570 0.035 0.000 2.478 82 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 82 I C -0.368 175.755 176.117 0.009 0.000 1.042 82 I CA -1.078 60.243 61.300 0.035 0.000 1.067 82 I CB 2.044 40.063 38.000 0.032 0.000 1.233 82 I HN 0.142 nan 8.210 nan 0.000 0.431 83 L N 7.902 129.144 121.223 0.032 0.000 2.262 83 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 83 L C -0.820 176.003 176.870 -0.078 0.000 1.035 83 L CA -0.411 54.440 54.840 0.018 0.000 0.820 83 L CB 1.181 43.332 42.059 0.153 0.000 1.204 83 L HN 0.519 nan 8.230 nan 0.000 0.424 84 L N 4.758 125.925 121.223 -0.092 0.000 2.367 84 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 84 L C -0.238 176.461 176.870 -0.285 0.000 1.129 84 L CA 0.194 54.931 54.840 -0.171 0.000 0.839 84 L CB 0.694 42.749 42.059 -0.005 0.000 1.133 84 L HN 0.755 nan 8.230 nan 0.000 0.453 85 D N 4.510 124.569 120.400 -0.568 0.000 2.453 85 D HA 0.260 4.900 4.640 -0.000 0.000 0.223 85 D C 0.362 176.551 176.300 -0.186 0.000 1.183 85 D CA 0.150 53.836 54.000 -0.524 0.000 0.933 85 D CB 0.790 41.089 40.800 -0.835 0.000 1.038 85 D HN 0.691 nan 8.370 nan 0.000 0.513 86 A N 4.264 127.022 122.820 -0.103 0.000 2.503 86 A HA 0.159 4.479 4.320 -0.000 0.000 0.263 86 A C 0.868 178.200 177.584 -0.421 0.000 1.360 86 A CA -0.335 51.614 52.037 -0.147 0.000 0.969 86 A CB -0.401 18.562 19.000 -0.060 0.000 1.000 86 A HN 0.670 nan 8.150 nan 0.000 0.530 87 D N -0.320 119.951 120.400 -0.214 0.000 3.424 87 D HA -0.266 4.374 4.640 -0.000 0.000 0.162 87 D C 1.295 177.510 176.300 -0.142 0.000 1.055 87 D CA 2.682 56.586 54.000 -0.160 0.000 1.016 87 D CB -1.106 39.599 40.800 -0.159 0.000 0.500 87 D HN 0.653 nan 8.370 nan 0.000 0.501 88 T N -2.069 112.420 114.554 -0.109 0.000 3.169 88 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 88 T C 1.342 176.014 174.700 -0.047 0.000 1.111 88 T CA 1.246 63.354 62.100 0.015 0.000 1.010 88 T CB 0.250 69.179 68.868 0.102 0.000 0.984 88 T HN 1.175 nan 8.240 nan 0.000 0.537 89 G N 0.919 109.530 108.800 -0.315 0.000 2.201 89 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 89 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 89 G C 0.370 175.110 174.900 -0.267 0.000 0.994 89 G CA -0.154 44.759 45.100 -0.312 0.000 0.644 89 G HN 0.585 nan 8.290 nan 0.000 0.508 90 Y N -1.592 118.738 120.300 0.050 0.000 4.366 90 Y HA 0.038 4.588 4.550 -0.000 0.000 0.236 90 Y C 1.617 177.129 175.900 -0.647 0.000 1.142 90 Y CA 1.767 59.820 58.100 -0.079 0.000 2.024 90 Y CB -1.618 36.795 38.460 -0.079 0.000 1.621 90 Y HN 1.977 nan 8.280 nan 0.000 0.694 91 G N -0.779 107.810 108.800 -0.352 0.000 2.403 91 G HA2 0.285 4.245 3.960 -0.000 0.000 0.223 91 G HA3 0.285 4.245 3.960 -0.000 0.000 0.223 91 G C -0.554 174.246 174.900 -0.167 0.000 1.287 91 G CA -0.380 44.487 45.100 -0.388 0.000 0.982 91 G HN 0.565 nan 8.290 nan 0.000 0.471 92 N N -0.238 118.359 118.700 -0.171 0.000 2.514 92 N HA 0.548 5.288 4.740 -0.000 0.000 0.299 92 N C 1.496 176.932 175.510 -0.122 0.000 1.292 92 N CA 0.132 53.147 53.050 -0.058 0.000 0.963 92 N CB -0.196 38.302 38.487 0.018 0.000 1.124 92 N HN 0.869 nan 8.380 nan 0.000 0.580 93 F N -1.008 118.871 119.950 -0.120 0.000 2.154 93 F HA -0.082 4.445 4.527 -0.000 0.000 0.301 93 F C 1.821 177.535 175.800 -0.144 0.000 1.087 93 F CA 1.514 59.430 58.000 -0.141 0.000 1.274 93 F CB -1.325 37.602 39.000 -0.121 0.000 1.009 93 F HN 0.472 nan 8.300 nan 0.000 0.485 94 N N 0.985 118.748 118.700 -1.562 0.000 2.104 94 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 94 N C 1.491 176.657 175.510 -0.573 0.000 1.024 94 N CA 1.828 54.211 53.050 -1.112 0.000 0.853 94 N CB -0.570 37.281 38.487 -1.061 0.000 1.008 94 N HN 0.369 nan 8.380 nan 0.000 0.424 95 N N 0.125 118.524 118.700 -0.501 0.000 2.244 95 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 95 N C 1.507 176.747 175.510 -0.450 0.000 1.016 95 N CA 1.105 53.867 53.050 -0.479 0.000 0.866 95 N CB -0.373 37.847 38.487 -0.445 0.000 0.980 95 N HN 0.362 nan 8.380 nan 0.000 0.430 96 A N 2.395 125.018 122.820 -0.328 0.000 1.873 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 96 A C 2.208 179.658 177.584 -0.224 0.000 1.186 96 A CA 1.466 53.361 52.037 -0.236 0.000 0.616 96 A CB -0.485 18.413 19.000 -0.170 0.000 0.823 96 A HN 0.477 nan 8.150 nan 0.000 0.442 97 R N -0.578 119.791 120.500 -0.218 0.000 2.148 97 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 97 R C 2.206 178.379 176.300 -0.212 0.000 1.103 97 R CA 1.347 57.343 56.100 -0.174 0.000 0.983 97 R CB -0.446 29.784 30.300 -0.117 0.000 0.874 97 R HN 0.472 nan 8.270 nan 0.000 0.451 98 R N 0.787 121.116 120.500 -0.286 0.000 2.092 98 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 98 R C 2.176 178.294 176.300 -0.304 0.000 1.119 98 R CA 1.184 57.116 56.100 -0.279 0.000 0.970 98 R CB -0.252 29.843 30.300 -0.342 0.000 0.864 98 R HN 0.304 nan 8.270 nan 0.000 0.440 99 L N 0.635 121.609 121.223 -0.415 0.000 1.989 99 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 99 L C 2.078 178.868 176.870 -0.133 0.000 1.071 99 L CA 1.663 56.335 54.840 -0.281 0.000 0.749 99 L CB -0.580 41.361 42.059 -0.197 0.000 0.890 99 L HN -0.003 nan 8.230 nan 0.000 0.431 100 V N 0.073 119.886 119.914 -0.168 0.000 2.324 100 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 100 V C 2.810 178.678 176.094 -0.376 0.000 1.060 100 V CA 2.264 64.395 62.300 -0.281 0.000 1.042 100 V CB -0.841 30.834 31.823 -0.247 0.000 0.650 100 V HN 0.488 nan 8.190 nan 0.000 0.450 101 R N -0.175 120.181 120.500 -0.239 0.000 2.070 101 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 101 R C 2.566 178.783 176.300 -0.139 0.000 1.138 101 R CA 1.438 57.422 56.100 -0.192 0.000 0.936 101 R CB -0.217 30.010 30.300 -0.122 0.000 0.839 101 R HN 0.369 nan 8.270 nan 0.000 0.429 102 K N 0.850 121.214 120.400 -0.060 0.000 2.020 102 K HA -0.172 4.147 4.320 -0.000 0.000 0.212 102 K C 2.186 178.785 176.600 -0.001 0.000 1.050 102 K CA 1.297 57.592 56.287 0.014 0.000 0.929 102 K CB -0.728 31.859 32.500 0.145 0.000 0.714 102 K HN 0.255 nan 8.250 nan 0.000 0.443 103 L N 1.144 122.364 121.223 -0.005 0.000 2.043 103 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 103 L C 2.483 179.359 176.870 0.010 0.000 1.075 103 L CA 1.415 56.286 54.840 0.050 0.000 0.752 103 L CB -0.423 41.719 42.059 0.138 0.000 0.891 103 L HN 0.320 nan 8.230 nan 0.000 0.432 104 E N 0.125 120.202 120.200 -0.204 0.000 2.012 104 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 104 E C 1.783 178.363 176.600 -0.033 0.000 1.007 104 E CA 1.670 57.968 56.400 -0.169 0.000 0.816 104 E CB -0.189 29.332 29.700 -0.297 0.000 0.762 104 E HN 0.490 nan 8.360 nan 0.000 0.451 105 D N 0.156 120.526 120.400 -0.051 0.000 2.228 105 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 105 D C 1.686 177.981 176.300 -0.009 0.000 0.988 105 D CA 0.872 54.857 54.000 -0.025 0.000 0.864 105 D CB -0.169 40.613 40.800 -0.030 0.000 0.928 105 D HN 0.057 nan 8.370 nan 0.000 0.469 106 R N -0.453 120.050 120.500 0.004 0.000 2.313 106 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 106 R C 1.426 177.741 176.300 0.025 0.000 0.958 106 R CA 0.666 56.768 56.100 0.003 0.000 1.047 106 R CB 0.012 30.319 30.300 0.011 0.000 0.955 106 R HN 0.253 nan 8.270 nan 0.000 0.481 107 G N 0.694 109.525 108.800 0.052 0.000 2.157 107 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 107 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 107 G C 0.266 175.231 174.900 0.110 0.000 0.979 107 G CA 0.208 45.351 45.100 0.072 0.000 0.650 107 G HN 0.148 nan 8.290 nan 0.000 0.529 108 V N 0.386 120.393 119.914 0.155 0.000 2.924 108 V HA 0.528 4.648 4.120 -0.000 0.000 0.305 108 V C 1.678 177.925 176.094 0.254 0.000 1.073 108 V CA 0.843 63.252 62.300 0.183 0.000 1.098 108 V CB 1.424 33.374 31.823 0.210 0.000 1.000 108 V HN 0.830 nan 8.190 nan 0.000 0.484 109 A N 2.536 125.392 122.820 0.060 0.000 2.044 109 A HA 0.614 4.934 4.320 -0.000 0.000 0.213 109 A C 0.965 178.083 177.584 -0.777 0.000 1.169 109 A CA 0.934 52.892 52.037 -0.132 0.000 0.724 109 A CB -0.013 18.936 19.000 -0.085 0.000 0.840 109 A HN 1.194 nan 8.150 nan 0.000 0.463 110 G N -2.590 105.759 108.800 -0.751 0.000 2.559 110 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 110 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 110 G C -1.433 173.277 174.900 -0.316 0.000 1.424 110 G CA 0.088 44.533 45.100 -1.092 0.000 0.786 110 G HN 1.016 nan 8.290 nan 0.000 0.485 111 A N -1.106 121.640 122.820 -0.123 0.000 2.393 111 A HA 0.653 4.973 4.320 -0.000 0.000 0.306 111 A C -0.593 177.021 177.584 0.049 0.000 1.050 111 A CA -0.359 51.719 52.037 0.069 0.000 0.724 111 A CB 1.311 20.435 19.000 0.207 0.000 1.248 111 A HN 1.966 nan 8.150 nan 0.000 0.424 112 C N 4.353 123.689 119.300 0.061 0.000 2.264 112 C HA 0.788 5.248 4.460 -0.000 0.000 0.324 112 C C -0.918 174.119 174.990 0.078 0.000 1.267 112 C CA -0.525 58.556 59.018 0.105 0.000 1.618 112 C CB -1.357 26.523 27.740 0.233 0.000 2.278 112 C HN 0.707 nan 8.230 nan 0.000 0.499 113 L N 6.168 127.449 121.223 0.097 0.000 2.325 113 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 113 L C 0.246 177.273 176.870 0.261 0.000 1.023 113 L CA 0.215 55.131 54.840 0.128 0.000 0.811 113 L CB 1.677 43.777 42.059 0.068 0.000 1.249 113 L HN 0.762 nan 8.230 nan 0.000 0.431 114 E N 0.400 120.694 120.200 0.155 0.000 2.207 114 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 114 E C -1.144 175.244 176.600 -0.353 0.000 0.927 114 E CA -0.753 55.621 56.400 -0.042 0.000 0.799 114 E CB 1.640 31.319 29.700 -0.036 0.000 1.172 114 E HN 0.574 nan 8.360 nan 0.000 0.404 115 D N 2.971 122.859 120.400 -0.854 0.000 3.032 115 D HA 0.131 4.771 4.640 -0.000 0.000 0.241 115 D C -0.422 175.642 176.300 -0.393 0.000 1.196 115 D CA -0.149 53.163 54.000 -1.148 0.000 0.927 115 D CB -0.081 39.932 40.800 -1.311 0.000 1.129 115 D HN 0.268 nan 8.370 nan 0.000 0.458 116 K N -0.259 120.029 120.400 -0.187 0.000 2.279 116 K HA 0.587 4.907 4.320 -0.000 0.000 0.238 116 K C -0.038 176.571 176.600 0.016 0.000 1.084 116 K CA -1.085 55.170 56.287 -0.054 0.000 0.885 116 K CB 1.736 34.224 32.500 -0.019 0.000 1.319 116 K HN -0.002 nan 8.250 nan 0.000 0.494 117 L N 1.050 122.301 121.223 0.047 0.000 2.360 117 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 117 L C -0.340 176.601 176.870 0.119 0.000 1.057 117 L CA -0.854 54.043 54.840 0.096 0.000 0.803 117 L CB 0.531 42.641 42.059 0.085 0.000 1.207 117 L HN 0.450 nan 8.230 nan 0.000 0.445 118 F N 4.244 124.217 119.950 0.039 0.000 2.438 118 F HA 0.406 4.932 4.527 -0.000 0.000 0.356 118 F C -1.572 174.262 175.800 0.055 0.000 1.099 118 F CA -1.636 56.395 58.000 0.051 0.000 1.185 118 F CB 0.543 39.578 39.000 0.059 0.000 1.115 118 F HN 0.260 nan 8.300 nan 0.000 0.526 119 P HA 0.239 nan 4.420 nan 0.000 0.284 119 P C -1.491 175.649 177.300 -0.267 0.000 1.253 119 P CA -0.670 61.980 63.100 -0.750 0.000 0.800 119 P CB 1.455 32.762 31.700 -0.655 0.000 0.961 120 K N 0.887 121.174 120.400 -0.187 0.000 2.140 120 K HA 0.514 4.834 4.320 -0.000 0.000 0.237 120 K C -0.289 176.295 176.600 -0.026 0.000 1.045 120 K CA -0.213 56.039 56.287 -0.058 0.000 0.896 120 K CB -0.345 32.144 32.500 -0.020 0.000 1.122 120 K HN 0.316 nan 8.250 nan 0.000 0.503 121 T N 0.896 115.464 114.554 0.024 0.000 2.881 121 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 121 T C -0.832 173.931 174.700 0.104 0.000 1.000 121 T CA -0.848 61.298 62.100 0.077 0.000 0.978 121 T CB 0.815 69.736 68.868 0.087 0.000 0.997 121 T HN 0.672 nan 8.240 nan 0.000 0.443 122 N N 1.595 120.365 118.700 0.117 0.000 2.292 122 N HA -0.055 4.685 4.740 -0.000 0.000 0.242 122 N C 0.995 176.539 175.510 0.057 0.000 1.243 122 N CA 0.453 53.523 53.050 0.033 0.000 0.851 122 N CB 0.750 39.154 38.487 -0.139 0.000 1.093 122 N HN 0.455 nan 8.380 nan 0.000 0.450 123 S N 2.824 118.566 115.700 0.070 0.000 2.395 123 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 123 S C 1.799 176.448 174.600 0.081 0.000 1.027 123 S CA 0.417 58.691 58.200 0.123 0.000 0.965 123 S CB 0.004 63.361 63.200 0.260 0.000 0.812 123 S HN 0.543 nan 8.310 nan 0.000 0.482 124 L N 0.715 121.952 121.223 0.023 0.000 2.549 124 L HA 0.005 4.345 4.340 -0.000 0.000 0.229 124 L C 0.596 177.472 176.870 0.010 0.000 1.158 124 L CA 0.492 55.332 54.840 0.000 0.000 0.842 124 L CB -0.752 41.292 42.059 -0.025 0.000 0.952 124 L HN 0.334 nan 8.230 nan 0.000 0.452 125 H N 0.229 119.323 119.070 0.040 0.000 2.790 125 H HA 0.081 4.637 4.556 -0.000 0.000 0.358 125 H C -0.390 174.946 175.328 0.015 0.000 1.103 125 H CA -0.364 55.698 56.048 0.023 0.000 1.426 125 H CB 0.720 30.493 29.762 0.020 0.000 1.424 125 H HN -0.005 nan 8.280 nan 0.000 0.599 126 D N 0.669 121.164 120.400 0.157 0.000 2.362 126 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 126 D C 1.141 177.456 176.300 0.026 0.000 1.050 126 D CA 0.615 54.655 54.000 0.066 0.000 0.839 126 D CB 1.905 42.733 40.800 0.046 0.000 1.283 126 D HN 0.868 nan 8.370 nan 0.000 0.477 127 G N 2.194 110.997 108.800 0.005 0.000 2.304 127 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 127 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 127 G C 0.542 175.429 174.900 -0.022 0.000 1.014 127 G CA -0.171 44.920 45.100 -0.016 0.000 0.619 127 G HN 0.423 nan 8.290 nan 0.000 0.525 128 R N 1.241 121.732 120.500 -0.015 0.000 2.543 128 R HA 0.563 4.903 4.340 -0.000 0.000 0.277 128 R C 0.797 177.099 176.300 0.004 0.000 1.074 128 R CA 0.446 56.532 56.100 -0.023 0.000 1.076 128 R CB 0.425 30.708 30.300 -0.028 0.000 0.993 128 R HN 0.768 nan 8.270 nan 0.000 0.459 129 A N 3.619 126.440 122.820 0.002 0.000 2.450 129 A HA 0.085 4.405 4.320 -0.000 0.000 0.255 129 A C -0.024 177.582 177.584 0.037 0.000 1.096 129 A CA -0.127 51.920 52.037 0.017 0.000 0.778 129 A CB 0.318 19.329 19.000 0.018 0.000 1.031 129 A HN 0.501 nan 8.150 nan 0.000 0.494 130 Q N 2.496 122.327 119.800 0.053 0.000 2.607 130 Q HA 0.293 4.632 4.340 -0.000 0.000 0.247 130 Q C -2.616 173.445 176.000 0.102 0.000 1.033 130 Q CA -1.524 54.322 55.803 0.071 0.000 0.769 130 Q CB 1.047 29.830 28.738 0.075 0.000 1.169 130 Q HN 0.498 nan 8.270 nan 0.000 0.508 131 P HA 0.166 nan 4.420 nan 0.000 0.271 131 P C -0.266 177.075 177.300 0.069 0.000 1.216 131 P CA -0.093 63.063 63.100 0.093 0.000 0.771 131 P CB 0.828 32.568 31.700 0.068 0.000 0.864 132 L N 1.905 123.167 121.223 0.066 0.000 2.343 132 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 132 L C 0.840 177.701 176.870 -0.014 0.000 1.056 132 L CA -1.056 53.785 54.840 0.002 0.000 0.804 132 L CB 1.305 43.346 42.059 -0.029 0.000 1.203 132 L HN 0.401 nan 8.230 nan 0.000 0.440 133 A N 1.390 124.185 122.820 -0.043 0.000 2.313 133 A HA 0.168 4.488 4.320 -0.000 0.000 0.261 133 A C -0.340 177.262 177.584 0.030 0.000 1.090 133 A CA -0.394 51.649 52.037 0.010 0.000 0.807 133 A CB 0.313 19.331 19.000 0.031 0.000 1.055 133 A HN 0.797 nan 8.150 nan 0.000 0.492 134 D N 0.104 120.541 120.400 0.061 0.000 2.424 134 D HA 0.165 4.805 4.640 -0.000 0.000 0.244 134 D C 1.009 177.386 176.300 0.128 0.000 1.134 134 D CA 0.001 54.036 54.000 0.059 0.000 0.881 134 D CB 0.233 41.063 40.800 0.051 0.000 1.191 134 D HN 0.353 nan 8.370 nan 0.000 0.445 135 I N 2.271 122.918 120.570 0.128 0.000 2.163 135 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 135 I C 2.247 178.528 176.117 0.272 0.000 1.085 135 I CA 1.211 62.663 61.300 0.253 0.000 1.347 135 I CB -0.334 37.744 38.000 0.130 0.000 1.044 135 I HN 0.667 nan 8.210 nan 0.000 0.408 136 E N 1.082 121.367 120.200 0.143 0.000 2.051 136 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 136 E C 2.133 178.781 176.600 0.080 0.000 0.991 136 E CA 1.478 57.938 56.400 0.100 0.000 0.799 136 E CB -0.048 29.679 29.700 0.045 0.000 0.748 136 E HN 0.444 nan 8.360 nan 0.000 0.449 137 E N -0.343 119.903 120.200 0.076 0.000 2.033 137 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 137 E C 1.939 178.573 176.600 0.057 0.000 1.011 137 E CA 1.548 57.980 56.400 0.053 0.000 0.815 137 E CB -0.326 29.419 29.700 0.075 0.000 0.755 137 E HN 0.317 nan 8.360 nan 0.000 0.451 138 F N 0.838 120.764 119.950 -0.040 0.000 2.161 138 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 138 F C 2.073 177.757 175.800 -0.193 0.000 1.089 138 F CA 1.574 59.480 58.000 -0.157 0.000 1.282 138 F CB -0.440 38.387 39.000 -0.288 0.000 1.010 138 F HN 0.123 nan 8.300 nan 0.000 0.485 139 A N 0.186 123.018 122.820 0.021 0.000 1.898 139 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 139 A C 2.253 179.792 177.584 -0.076 0.000 1.181 139 A CA 1.616 53.681 52.037 0.047 0.000 0.620 139 A CB -1.108 18.043 19.000 0.252 0.000 0.819 139 A HN 0.454 nan 8.150 nan 0.000 0.442 140 L N -0.670 120.509 121.223 -0.073 0.000 2.201 140 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 140 L C 2.545 179.325 176.870 -0.151 0.000 1.105 140 L CA 1.778 56.552 54.840 -0.110 0.000 0.775 140 L CB -0.324 41.659 42.059 -0.126 0.000 0.913 140 L HN 0.517 nan 8.230 nan 0.000 0.440 141 K N 0.523 120.800 120.400 -0.204 0.000 2.097 141 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 141 K C 2.044 178.487 176.600 -0.262 0.000 1.050 141 K CA 1.094 57.259 56.287 -0.204 0.000 0.938 141 K CB 0.109 32.418 32.500 -0.317 0.000 0.718 141 K HN 0.064 nan 8.250 nan 0.000 0.442 142 I N 2.054 122.400 120.570 -0.374 0.000 2.252 142 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 142 I C 2.369 178.418 176.117 -0.113 0.000 1.102 142 I CA 1.416 62.555 61.300 -0.268 0.000 1.385 142 I CB -1.066 36.785 38.000 -0.249 0.000 1.064 142 I HN 0.347 nan 8.210 nan 0.000 0.414 143 K N 1.399 121.747 120.400 -0.087 0.000 2.002 143 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 143 K C 2.254 178.833 176.600 -0.034 0.000 1.048 143 K CA 1.804 58.065 56.287 -0.043 0.000 0.930 143 K CB -0.095 32.378 32.500 -0.045 0.000 0.714 143 K HN 0.193 nan 8.250 nan 0.000 0.438 144 A N 1.100 123.897 122.820 -0.038 0.000 1.903 144 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 144 A C 2.508 180.094 177.584 0.004 0.000 1.191 144 A CA 2.016 54.061 52.037 0.014 0.000 0.638 144 A CB -1.257 17.810 19.000 0.112 0.000 0.823 144 A HN 0.631 nan 8.150 nan 0.000 0.451 145 C N -0.680 118.606 119.300 -0.024 0.000 2.432 145 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 145 C C 2.726 177.717 174.990 0.002 0.000 1.249 145 C CA 1.203 60.207 59.018 -0.024 0.000 1.725 145 C CB -0.840 26.885 27.740 -0.026 0.000 2.028 145 C HN 0.520 nan 8.230 nan 0.000 0.477 146 K N 1.006 121.412 120.400 0.011 0.000 2.103 146 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 146 K C 1.380 177.990 176.600 0.018 0.000 1.048 146 K CA 1.454 57.760 56.287 0.031 0.000 0.930 146 K CB -0.725 31.791 32.500 0.028 0.000 0.716 146 K HN 0.528 nan 8.250 nan 0.000 0.444 147 D N 0.023 120.426 120.400 0.004 0.000 2.224 147 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 147 D C 1.642 177.938 176.300 -0.007 0.000 0.965 147 D CA 0.762 54.762 54.000 0.000 0.000 0.852 147 D CB 0.129 40.928 40.800 -0.003 0.000 0.947 147 D HN 0.028 nan 8.370 nan 0.000 0.494 148 S N 0.520 116.210 115.700 -0.016 0.000 2.446 148 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 148 S C 0.903 175.466 174.600 -0.062 0.000 1.016 148 S CA -0.061 58.117 58.200 -0.038 0.000 0.943 148 S CB -0.042 63.126 63.200 -0.052 0.000 0.786 148 S HN 0.416 nan 8.310 nan 0.000 0.508 149 Q N 1.444 121.208 119.800 -0.060 0.000 2.428 149 Q HA 0.115 4.455 4.340 -0.000 0.000 0.276 149 Q C 0.717 176.686 176.000 -0.053 0.000 1.059 149 Q CA 0.862 56.611 55.803 -0.090 0.000 0.923 149 Q CB -0.072 28.651 28.738 -0.025 0.000 1.283 149 Q HN 0.294 nan 8.270 nan 0.000 0.447 150 T N -3.394 111.121 114.554 -0.065 0.000 3.010 150 T HA 0.067 4.417 4.350 -0.000 0.000 0.257 150 T C -0.254 174.442 174.700 -0.006 0.000 1.020 150 T CA 0.070 62.150 62.100 -0.033 0.000 0.938 150 T CB 0.379 69.221 68.868 -0.044 0.000 1.049 150 T HN 0.613 nan 8.240 nan 0.000 0.522 151 D N 2.672 123.080 120.400 0.012 0.000 2.461 151 D HA 0.329 4.969 4.640 -0.000 0.000 0.240 151 D C -1.598 174.759 176.300 0.094 0.000 1.094 151 D CA -2.606 51.428 54.000 0.058 0.000 0.868 151 D CB 2.164 43.017 40.800 0.089 0.000 1.062 151 D HN -0.045 nan 8.370 nan 0.000 0.530 152 P HA -0.139 nan 4.420 nan 0.000 0.221 152 P C 0.293 177.646 177.300 0.088 0.000 1.141 152 P CA 0.865 64.007 63.100 0.071 0.000 0.794 152 P CB 0.604 32.331 31.700 0.046 0.000 0.764 153 D N -1.567 118.892 120.400 0.099 0.000 2.346 153 D HA 0.038 4.677 4.640 -0.000 0.000 0.206 153 D C 0.491 176.851 176.300 0.100 0.000 1.001 153 D CA -0.166 53.884 54.000 0.084 0.000 0.871 153 D CB -0.647 40.190 40.800 0.062 0.000 0.943 153 D HN 0.137 nan 8.370 nan 0.000 0.518 154 F N 1.746 121.706 119.950 0.017 0.000 2.608 154 F HA 0.002 4.529 4.527 -0.000 0.000 0.380 154 F C 0.150 175.962 175.800 0.020 0.000 1.083 154 F CA -0.549 57.462 58.000 0.018 0.000 1.266 154 F CB 0.254 39.262 39.000 0.012 0.000 1.076 154 F HN -0.083 nan 8.300 nan 0.000 0.574 155 C N 7.674 126.724 119.300 -0.416 0.000 2.319 155 C HA 0.483 4.943 4.460 -0.000 0.000 0.335 155 C C -0.021 174.854 174.990 -0.191 0.000 1.274 155 C CA -1.137 57.755 59.018 -0.210 0.000 1.806 155 C CB 0.200 27.833 27.740 -0.177 0.000 2.329 155 C HN 0.451 nan 8.230 nan 0.000 0.524 156 I N 3.984 124.553 120.570 -0.001 0.000 2.330 156 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 156 I C -0.034 176.102 176.117 0.033 0.000 1.025 156 I CA -0.039 61.288 61.300 0.046 0.000 1.197 156 I CB 1.112 39.160 38.000 0.081 0.000 1.358 156 I HN 0.398 nan 8.210 nan 0.000 0.467 157 V N 6.258 126.191 119.914 0.032 0.000 2.407 157 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 157 V C 0.655 176.800 176.094 0.086 0.000 1.037 157 V CA -0.681 61.651 62.300 0.054 0.000 0.900 157 V CB 1.507 33.361 31.823 0.051 0.000 0.983 157 V HN 0.815 nan 8.190 nan 0.000 0.459 158 A N 5.886 128.776 122.820 0.118 0.000 2.290 158 A HA 0.710 5.030 4.320 -0.000 0.000 0.310 158 A C 0.086 177.778 177.584 0.179 0.000 1.202 158 A CA -0.562 51.594 52.037 0.199 0.000 0.837 158 A CB 0.404 19.578 19.000 0.290 0.000 1.139 158 A HN 0.846 nan 8.150 nan 0.000 0.509 159 R N 2.993 123.592 120.500 0.166 0.000 2.343 159 R HA 0.541 4.881 4.340 -0.000 0.000 0.320 159 R C -1.654 174.651 176.300 0.008 0.000 0.956 159 R CA -0.393 55.739 56.100 0.054 0.000 0.836 159 R CB 1.229 31.549 30.300 0.034 0.000 1.151 159 R HN 0.456 nan 8.270 nan 0.000 0.450 160 V N 4.920 124.816 119.914 -0.030 0.000 2.406 160 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 160 V C 0.615 176.663 176.094 -0.077 0.000 1.043 160 V CA -0.130 62.124 62.300 -0.075 0.000 0.915 160 V CB 1.456 33.144 31.823 -0.226 0.000 0.988 160 V HN 0.871 nan 8.190 nan 0.000 0.466 161 E N 3.140 123.301 120.200 -0.066 0.000 2.501 161 E HA 0.184 4.534 4.350 -0.000 0.000 0.201 161 E C 1.869 178.477 176.600 0.012 0.000 1.016 161 E CA 0.445 56.848 56.400 0.005 0.000 0.920 161 E CB 0.956 30.664 29.700 0.012 0.000 1.023 161 E HN 0.823 nan 8.360 nan 0.000 0.474 162 A N 0.940 123.708 122.820 -0.086 0.000 1.915 162 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 162 A C 1.753 179.338 177.584 0.002 0.000 1.198 162 A CA 1.502 53.494 52.037 -0.075 0.000 0.647 162 A CB -0.643 18.176 19.000 -0.302 0.000 0.825 162 A HN 0.148 nan 8.150 nan 0.000 0.456 163 F N -0.162 119.815 119.950 0.045 0.000 2.113 163 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 163 F C 2.255 178.050 175.800 -0.009 0.000 1.103 163 F CA 0.531 58.538 58.000 0.010 0.000 1.248 163 F CB -0.621 38.352 39.000 -0.046 0.000 0.999 163 F HN 0.088 nan 8.300 nan 0.000 0.475 164 I N 0.440 121.125 120.570 0.192 0.000 2.194 164 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 164 I C 2.574 178.736 176.117 0.076 0.000 1.093 164 I CA 1.622 62.984 61.300 0.104 0.000 1.355 164 I CB -1.964 36.107 38.000 0.118 0.000 1.046 164 I HN 0.088 nan 8.210 nan 0.000 0.413 165 A N -0.329 122.550 122.820 0.098 0.000 2.015 165 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 165 A C 2.022 179.524 177.584 -0.137 0.000 1.163 165 A CA 1.568 53.645 52.037 0.066 0.000 0.646 165 A CB -0.596 18.558 19.000 0.257 0.000 0.806 165 A HN 0.621 nan 8.150 nan 0.000 0.448 166 G N -3.738 104.993 108.800 -0.115 0.000 2.175 166 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.182 166 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.182 166 G C -0.101 174.587 174.900 -0.353 0.000 1.003 166 G CA -0.122 44.821 45.100 -0.261 0.000 0.666 166 G HN 0.414 nan 8.290 nan 0.000 0.506 167 W N 0.064 121.393 121.300 0.049 0.000 2.225 167 W HA 0.685 5.345 4.660 -0.000 0.000 0.377 167 W C 1.072 177.639 176.519 0.081 0.000 1.418 167 W CA 0.034 57.394 57.345 0.024 0.000 1.562 167 W CB 0.495 29.930 29.460 -0.042 0.000 1.297 167 W HN 0.361 nan 8.180 nan 0.000 0.686 168 G N -0.179 108.817 108.800 0.327 0.000 2.552 168 G HA2 0.322 4.282 3.960 -0.000 0.000 0.318 168 G HA3 0.322 4.282 3.960 -0.000 0.000 0.318 168 G C 0.069 175.078 174.900 0.181 0.000 1.240 168 G CA -0.686 44.594 45.100 0.300 0.000 1.002 168 G HN 0.552 nan 8.290 nan 0.000 0.493 169 L N 0.391 121.839 121.223 0.374 0.000 2.051 169 L HA -0.167 4.172 4.340 -0.000 0.000 0.214 169 L C 2.548 179.495 176.870 0.128 0.000 1.076 169 L CA 3.041 58.076 54.840 0.325 0.000 0.758 169 L CB -0.712 41.551 42.059 0.340 0.000 0.890 169 L HN 0.756 nan 8.230 nan 0.000 0.433 170 D N -1.527 118.937 120.400 0.107 0.000 2.123 170 D HA -0.269 4.371 4.640 -0.000 0.000 0.196 170 D C 1.755 178.055 176.300 0.001 0.000 0.992 170 D CA 1.558 55.594 54.000 0.059 0.000 0.833 170 D CB -0.437 40.397 40.800 0.057 0.000 0.954 170 D HN 0.482 nan 8.370 nan 0.000 0.455 171 E N 0.661 120.839 120.200 -0.036 0.000 2.107 171 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 171 E C 2.202 178.688 176.600 -0.189 0.000 0.982 171 E CA 1.008 57.338 56.400 -0.118 0.000 0.809 171 E CB -0.193 29.437 29.700 -0.116 0.000 0.756 171 E HN 0.438 nan 8.360 nan 0.000 0.459 172 A N 1.015 123.665 122.820 -0.283 0.000 1.873 172 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 172 A C 2.243 179.759 177.584 -0.112 0.000 1.186 172 A CA 1.103 52.913 52.037 -0.379 0.000 0.616 172 A CB -0.633 17.910 19.000 -0.761 0.000 0.823 172 A HN 0.247 nan 8.150 nan 0.000 0.442 173 L N -0.005 121.279 121.223 0.102 0.000 1.989 173 L HA -0.168 4.171 4.340 -0.000 0.000 0.211 173 L C 2.387 179.328 176.870 0.118 0.000 1.071 173 L CA 2.605 57.603 54.840 0.262 0.000 0.749 173 L CB -0.529 41.650 42.059 0.200 0.000 0.890 173 L HN 0.470 nan 8.230 nan 0.000 0.431 174 K N -0.936 119.468 120.400 0.006 0.000 2.032 174 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 174 K C 2.311 178.818 176.600 -0.155 0.000 1.048 174 K CA 1.751 58.010 56.287 -0.048 0.000 0.927 174 K CB -0.083 32.376 32.500 -0.068 0.000 0.712 174 K HN 0.247 nan 8.250 nan 0.000 0.441 175 R N -0.252 120.085 120.500 -0.272 0.000 2.066 175 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 175 R C 2.381 178.153 176.300 -0.880 0.000 1.131 175 R CA 1.311 57.036 56.100 -0.626 0.000 0.955 175 R CB -0.333 29.666 30.300 -0.501 0.000 0.851 175 R HN 0.251 nan 8.270 nan 0.000 0.432 176 A N 1.279 123.860 122.820 -0.399 0.000 1.908 176 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 176 A C 1.902 179.546 177.584 0.100 0.000 1.181 176 A CA 1.522 53.441 52.037 -0.197 0.000 0.627 176 A CB -0.385 18.544 19.000 -0.120 0.000 0.818 176 A HN 0.336 nan 8.150 nan 0.000 0.445 177 E N -0.279 120.059 120.200 0.231 0.000 2.077 177 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 177 E C 2.381 179.060 176.600 0.131 0.000 0.989 177 E CA 0.930 57.504 56.400 0.290 0.000 0.800 177 E CB -0.320 29.489 29.700 0.181 0.000 0.746 177 E HN 0.619 nan 8.360 nan 0.000 0.452 178 A N 1.162 123.976 122.820 -0.010 0.000 1.883 178 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 178 A C 1.951 179.658 177.584 0.204 0.000 1.186 178 A CA 1.462 53.522 52.037 0.038 0.000 0.624 178 A CB -0.825 18.163 19.000 -0.020 0.000 0.822 178 A HN 0.240 nan 8.150 nan 0.000 0.444 179 Y N -0.348 120.045 120.300 0.156 0.000 2.242 179 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 179 Y C 2.445 178.429 175.900 0.141 0.000 1.137 179 Y CA 1.283 59.475 58.100 0.153 0.000 1.181 179 Y CB -1.010 37.574 38.460 0.205 0.000 0.989 179 Y HN 0.377 nan 8.280 nan 0.000 0.527 180 R N 1.260 121.954 120.500 0.323 0.000 2.081 180 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 180 R C 1.528 177.940 176.300 0.187 0.000 1.131 180 R CA 1.658 57.931 56.100 0.289 0.000 0.960 180 R CB -0.751 29.812 30.300 0.439 0.000 0.856 180 R HN 0.227 nan 8.270 nan 0.000 0.436 181 N N 0.424 119.217 118.700 0.155 0.000 2.381 181 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 181 N C 1.189 176.751 175.510 0.086 0.000 1.025 181 N CA 1.256 54.362 53.050 0.093 0.000 0.888 181 N CB -0.140 38.388 38.487 0.069 0.000 0.965 181 N HN 0.383 nan 8.380 nan 0.000 0.438 182 A N -0.061 122.828 122.820 0.116 0.000 2.167 182 A HA 0.335 4.655 4.320 -0.000 0.000 0.214 182 A C 1.539 179.158 177.584 0.059 0.000 1.151 182 A CA 1.177 53.263 52.037 0.081 0.000 0.735 182 A CB -0.096 18.962 19.000 0.095 0.000 0.802 182 A HN 0.332 nan 8.150 nan 0.000 0.467 183 G N -2.575 106.273 108.800 0.080 0.000 2.183 183 G HA2 0.239 4.199 3.960 -0.000 0.000 0.168 183 G HA3 0.239 4.199 3.960 -0.000 0.000 0.168 183 G C 0.337 175.283 174.900 0.077 0.000 1.008 183 G CA 0.017 45.156 45.100 0.066 0.000 0.677 183 G HN 1.378 nan 8.290 nan 0.000 0.498 184 A N 0.247 123.132 122.820 0.108 0.000 2.483 184 A HA 0.500 4.820 4.320 -0.000 0.000 0.238 184 A C 1.096 178.745 177.584 0.108 0.000 1.070 184 A CA 0.938 53.041 52.037 0.111 0.000 0.770 184 A CB 0.271 19.370 19.000 0.165 0.000 1.008 184 A HN 0.234 nan 8.150 nan 0.000 0.497 185 D N 0.202 120.652 120.400 0.083 0.000 2.333 185 D HA 0.335 4.975 4.640 -0.000 0.000 0.208 185 D C 0.503 176.852 176.300 0.082 0.000 0.984 185 D CA 1.532 55.574 54.000 0.070 0.000 0.873 185 D CB 0.367 41.188 40.800 0.035 0.000 0.935 185 D HN 0.736 nan 8.370 nan 0.000 0.521 186 A N 0.325 123.200 122.820 0.091 0.000 2.597 186 A HA 0.495 4.815 4.320 -0.000 0.000 0.292 186 A C -1.706 175.926 177.584 0.081 0.000 1.057 186 A CA -0.620 51.471 52.037 0.090 0.000 0.674 186 A CB 1.273 20.295 19.000 0.037 0.000 1.278 186 A HN -0.061 nan 8.150 nan 0.000 0.416 187 I N 1.246 121.838 120.570 0.036 0.000 2.404 187 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 187 I C -0.621 175.421 176.117 -0.125 0.000 0.992 187 I CA -0.401 60.872 61.300 -0.045 0.000 1.149 187 I CB 1.433 39.315 38.000 -0.197 0.000 1.315 187 I HN 0.672 nan 8.210 nan 0.000 0.446 188 L N 7.079 128.232 121.223 -0.117 0.000 2.298 188 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 188 L C -0.626 176.122 176.870 -0.203 0.000 1.013 188 L CA -0.673 54.075 54.840 -0.154 0.000 0.824 188 L CB 1.280 43.268 42.059 -0.118 0.000 1.221 188 L HN 0.535 nan 8.230 nan 0.000 0.418 189 M N 5.147 124.591 119.600 -0.261 0.000 2.055 189 M HA 0.333 4.813 4.480 -0.000 0.000 0.347 189 M C -0.766 175.524 176.300 -0.017 0.000 1.123 189 M CA -0.106 55.015 55.300 -0.298 0.000 1.035 189 M CB 0.222 32.477 32.600 -0.574 0.000 1.484 189 M HN 0.499 nan 8.290 nan 0.000 0.428 190 H N 2.097 121.126 119.070 -0.069 0.000 2.495 190 H HA 0.828 5.384 4.556 -0.000 0.000 0.350 190 H C -1.138 174.252 175.328 0.103 0.000 1.202 190 H CA -0.688 55.369 56.048 0.015 0.000 1.322 190 H CB 1.196 30.967 29.762 0.016 0.000 1.544 190 H HN 0.675 nan 8.280 nan 0.000 0.565 191 S N 0.963 116.477 115.700 -0.311 0.000 2.570 191 S HA 0.237 4.707 4.470 -0.000 0.000 0.286 191 S C -0.577 173.851 174.600 -0.286 0.000 1.143 191 S CA -0.654 57.410 58.200 -0.227 0.000 0.921 191 S CB 0.415 63.471 63.200 -0.239 0.000 1.108 191 S HN 0.820 nan 8.310 nan 0.000 0.456 192 K N 2.744 123.036 120.400 -0.179 0.000 2.399 192 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 192 K C 0.404 177.002 176.600 -0.004 0.000 1.023 192 K CA -0.611 55.628 56.287 -0.079 0.000 1.127 192 K CB 0.234 32.700 32.500 -0.057 0.000 0.856 192 K HN 0.341 nan 8.250 nan 0.000 0.514 193 K N 0.685 121.056 120.400 -0.049 0.000 2.230 193 K HA 0.129 4.449 4.320 -0.000 0.000 0.253 193 K C 0.941 177.564 176.600 0.038 0.000 1.008 193 K CA 0.339 56.591 56.287 -0.058 0.000 0.910 193 K CB 0.764 33.156 32.500 -0.180 0.000 0.994 193 K HN 0.224 nan 8.250 nan 0.000 0.495 194 A N 1.831 124.661 122.820 0.015 0.000 2.066 194 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 194 A C 0.184 177.806 177.584 0.063 0.000 1.157 194 A CA 1.495 53.559 52.037 0.046 0.000 0.670 194 A CB -0.398 18.605 19.000 0.006 0.000 0.804 194 A HN 0.840 nan 8.150 nan 0.000 0.453 195 D N -3.081 117.315 120.400 -0.007 0.000 2.533 195 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 195 D C -2.695 173.473 176.300 -0.220 0.000 1.056 195 D CA -1.872 52.117 54.000 -0.018 0.000 1.054 195 D CB 0.766 41.542 40.800 -0.039 0.000 1.400 195 D HN -0.124 nan 8.370 nan 0.000 0.533 196 P HA -0.001 nan 4.420 nan 0.000 0.255 196 P C 0.699 177.862 177.300 -0.228 0.000 1.357 196 P CA 0.142 63.049 63.100 -0.321 0.000 0.839 196 P CB -0.055 31.708 31.700 0.104 0.000 1.356 197 S N 0.090 115.666 115.700 -0.207 0.000 2.374 197 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 197 S C 1.573 176.028 174.600 -0.242 0.000 1.037 197 S CA 1.480 59.580 58.200 -0.168 0.000 1.024 197 S CB -1.144 61.964 63.200 -0.153 0.000 0.861 197 S HN 0.112 nan 8.310 nan 0.000 0.456 198 D N 1.875 122.012 120.400 -0.437 0.000 2.097 198 D HA -0.039 4.601 4.640 -0.000 0.000 0.195 198 D C 2.092 178.228 176.300 -0.273 0.000 0.989 198 D CA 1.122 54.705 54.000 -0.695 0.000 0.827 198 D CB -0.313 39.765 40.800 -1.203 0.000 0.966 198 D HN 0.359 nan 8.370 nan 0.000 0.456 199 I N 1.426 121.875 120.570 -0.202 0.000 2.226 199 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 199 I C 2.211 178.382 176.117 0.090 0.000 1.100 199 I CA 0.942 62.245 61.300 0.006 0.000 1.374 199 I CB -1.184 36.811 38.000 -0.009 0.000 1.057 199 I HN 0.084 nan 8.210 nan 0.000 0.413 200 E N 1.349 121.558 120.200 0.015 0.000 2.012 200 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 200 E C 2.370 179.010 176.600 0.067 0.000 1.007 200 E CA 1.673 58.090 56.400 0.028 0.000 0.816 200 E CB -0.221 29.492 29.700 0.022 0.000 0.762 200 E HN 0.481 nan 8.360 nan 0.000 0.451 201 A N 0.764 123.624 122.820 0.067 0.000 1.948 201 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 201 A C 1.993 179.687 177.584 0.184 0.000 1.177 201 A CA 1.585 53.688 52.037 0.110 0.000 0.636 201 A CB -0.717 18.348 19.000 0.109 0.000 0.815 201 A HN 0.359 nan 8.150 nan 0.000 0.449 202 F N -0.394 119.621 119.950 0.108 0.000 2.118 202 F HA -0.067 4.460 4.527 -0.000 0.000 0.293 202 F C 2.250 178.123 175.800 0.120 0.000 1.102 202 F CA 1.638 59.714 58.000 0.127 0.000 1.247 202 F CB -0.228 38.844 39.000 0.120 0.000 1.017 202 F HN 0.064 nan 8.300 nan 0.000 0.475 203 M N 0.698 120.361 119.600 0.105 0.000 2.106 203 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 203 M C 2.208 178.506 176.300 -0.002 0.000 1.068 203 M CA 1.564 56.884 55.300 0.033 0.000 1.100 203 M CB -1.400 31.260 32.600 0.101 0.000 1.351 203 M HN 0.186 nan 8.290 nan 0.000 0.404 204 K N -0.325 120.080 120.400 0.008 0.000 2.032 204 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 204 K C 1.903 178.492 176.600 -0.019 0.000 1.048 204 K CA 1.634 57.924 56.287 0.005 0.000 0.927 204 K CB -0.011 32.503 32.500 0.022 0.000 0.712 204 K HN 0.310 nan 8.250 nan 0.000 0.441 205 A N 0.395 123.190 122.820 -0.043 0.000 2.021 205 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 205 A C 1.851 179.391 177.584 -0.073 0.000 1.163 205 A CA 0.445 52.453 52.037 -0.048 0.000 0.676 205 A CB -0.848 18.142 19.000 -0.016 0.000 0.818 205 A HN 0.666 nan 8.150 nan 0.000 0.453 206 W N 0.730 121.747 121.300 -0.471 0.000 2.325 206 W HA -0.235 4.425 4.660 -0.000 0.000 0.299 206 W C -0.034 176.342 176.519 -0.239 0.000 1.215 206 W CA 1.557 58.602 57.345 -0.500 0.000 1.244 206 W CB -0.096 28.941 29.460 -0.704 0.000 1.140 206 W HN 0.503 nan 8.180 nan 0.000 0.523 207 N N 0.904 119.516 118.700 -0.147 0.000 2.747 207 N HA -0.288 4.452 4.740 -0.000 0.000 0.249 207 N C -0.260 175.070 175.510 -0.299 0.000 1.107 207 N CA 1.686 54.613 53.050 -0.204 0.000 0.707 207 N CB -2.165 36.187 38.487 -0.224 0.000 1.054 207 N HN 0.353 nan 8.380 nan 0.000 0.555 208 N N 0.045 118.598 118.700 -0.245 0.000 2.705 208 N HA -0.224 4.516 4.740 -0.000 0.000 0.255 208 N C 0.939 176.197 175.510 -0.421 0.000 1.008 208 N CA 1.300 54.240 53.050 -0.183 0.000 0.742 208 N CB -0.510 37.947 38.487 -0.049 0.000 0.906 208 N HN 0.583 nan 8.380 nan 0.000 0.541 209 Q N -1.102 118.062 119.800 -1.060 0.000 2.083 209 Q HA 0.094 4.434 4.340 -0.000 0.000 0.198 209 Q C 1.194 177.016 176.000 -0.297 0.000 0.969 209 Q CA 1.385 56.690 55.803 -0.830 0.000 0.838 209 Q CB 0.234 28.117 28.738 -1.426 0.000 0.900 209 Q HN 0.558 nan 8.270 nan 0.000 0.436 210 G N -0.019 108.842 108.800 0.101 0.000 2.682 210 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 210 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 210 G C -3.036 172.164 174.900 0.500 0.000 1.425 210 G CA -1.270 44.048 45.100 0.363 0.000 0.807 210 G HN -0.234 nan 8.290 nan 0.000 0.482 211 P HA 0.314 nan 4.420 nan 0.000 0.265 211 P C -0.507 176.886 177.300 0.156 0.000 1.193 211 P CA -0.156 63.050 63.100 0.177 0.000 0.765 211 P CB 1.207 32.961 31.700 0.091 0.000 0.823 212 V N 4.773 124.740 119.914 0.089 0.000 2.495 212 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 212 V C 0.070 176.120 176.094 -0.074 0.000 1.031 212 V CA -0.608 61.686 62.300 -0.010 0.000 0.871 212 V CB 2.214 34.038 31.823 0.003 0.000 0.988 212 V HN 0.210 nan 8.190 nan 0.000 0.432 213 V N 6.340 126.179 119.914 -0.124 0.000 2.547 213 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 213 V C -0.124 175.834 176.094 -0.225 0.000 1.040 213 V CA -0.486 61.700 62.300 -0.191 0.000 0.913 213 V CB 1.678 33.386 31.823 -0.191 0.000 0.992 213 V HN 0.819 nan 8.190 nan 0.000 0.449 214 I N 1.353 121.747 120.570 -0.294 0.000 3.042 214 I HA 0.837 5.007 4.170 -0.000 0.000 0.310 214 I C -1.257 174.656 176.117 -0.340 0.000 1.117 214 I CA -1.094 60.049 61.300 -0.261 0.000 1.003 214 I CB 2.605 40.453 38.000 -0.253 0.000 1.228 214 I HN 0.249 nan 8.210 nan 0.000 0.443 215 V N 3.706 123.515 119.914 -0.174 0.000 2.357 215 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 215 V C -2.036 173.987 176.094 -0.118 0.000 1.015 215 V CA -0.987 61.207 62.300 -0.176 0.000 0.827 215 V CB 1.211 32.950 31.823 -0.140 0.000 1.018 215 V HN 0.700 nan 8.190 nan 0.000 0.432 216 P HA 0.008 nan 4.420 nan 0.000 0.247 216 P C 1.493 178.606 177.300 -0.312 0.000 1.225 216 P CA 0.515 63.208 63.100 -0.679 0.000 0.768 216 P CB 0.019 31.620 31.700 -0.165 0.000 1.020 217 T N 0.354 114.897 114.554 -0.018 0.000 2.531 217 T HA -0.230 4.120 4.350 -0.000 0.000 0.261 217 T C 1.658 176.464 174.700 0.177 0.000 1.141 217 T CA 1.494 63.681 62.100 0.144 0.000 1.176 217 T CB -0.541 68.419 68.868 0.153 0.000 0.863 217 T HN 0.165 nan 8.240 nan 0.000 0.424 218 K N 1.248 121.732 120.400 0.140 0.000 2.365 218 K HA 0.007 4.326 4.320 -0.000 0.000 0.199 218 K C 0.757 177.519 176.600 0.270 0.000 1.045 218 K CA 0.632 57.056 56.287 0.228 0.000 0.962 218 K CB -0.146 32.469 32.500 0.191 0.000 0.759 218 K HN 0.789 nan 8.250 nan 0.000 0.469 219 Y N -1.397 119.004 120.300 0.168 0.000 2.557 219 Y HA 0.220 4.770 4.550 -0.000 0.000 0.352 219 Y C 0.629 176.633 175.900 0.174 0.000 0.918 219 Y CA -1.858 56.298 58.100 0.093 0.000 1.232 219 Y CB -1.185 37.338 38.460 0.105 0.000 1.235 219 Y HN 0.003 nan 8.280 nan 0.000 0.596 220 Y N -0.728 119.599 120.300 0.046 0.000 2.616 220 Y HA 0.264 4.814 4.550 -0.000 0.000 0.296 220 Y C 1.160 177.115 175.900 0.092 0.000 1.154 220 Y CA 0.111 58.250 58.100 0.065 0.000 1.325 220 Y CB -0.070 38.408 38.460 0.030 0.000 1.007 220 Y HN 0.135 nan 8.280 nan 0.000 0.542 221 K N 0.319 120.578 120.400 -0.234 0.000 2.361 221 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 221 K C 0.345 176.938 176.600 -0.012 0.000 1.039 221 K CA 0.379 56.579 56.287 -0.145 0.000 1.001 221 K CB 0.065 32.406 32.500 -0.264 0.000 0.795 221 K HN 0.158 nan 8.250 nan 0.000 0.495 222 T N 3.901 118.497 114.554 0.070 0.000 2.905 222 T HA 0.030 4.380 4.350 -0.000 0.000 0.299 222 T C -2.421 172.263 174.700 -0.028 0.000 1.024 222 T CA -0.769 61.353 62.100 0.037 0.000 1.151 222 T CB 0.513 69.467 68.868 0.143 0.000 0.987 222 T HN -0.052 nan 8.240 nan 0.000 0.535 223 P HA 0.193 nan 4.420 nan 0.000 0.276 223 P C 0.991 178.236 177.300 -0.091 0.000 1.230 223 P CA -0.260 62.816 63.100 -0.041 0.000 0.776 223 P CB 0.495 32.166 31.700 -0.049 0.000 0.888 224 T N 0.524 115.127 114.554 0.081 0.000 2.699 224 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 224 T C 1.190 175.979 174.700 0.149 0.000 1.036 224 T CA 1.528 63.769 62.100 0.235 0.000 1.147 224 T CB -0.677 68.455 68.868 0.439 0.000 0.862 224 T HN 0.485 nan 8.240 nan 0.000 0.446 225 D N 0.184 120.651 120.400 0.112 0.000 2.172 225 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 225 D C 1.737 178.091 176.300 0.090 0.000 0.999 225 D CA 1.037 55.101 54.000 0.107 0.000 0.856 225 D CB -0.452 40.394 40.800 0.077 0.000 0.934 225 D HN 0.595 nan 8.370 nan 0.000 0.453 226 H N -1.043 117.941 119.070 -0.143 0.000 2.387 226 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 226 H C 1.819 177.084 175.328 -0.105 0.000 1.099 226 H CA 0.887 56.828 56.048 -0.179 0.000 1.315 226 H CB 0.037 29.615 29.762 -0.306 0.000 1.380 226 H HN 0.089 nan 8.280 nan 0.000 0.513 227 F N 0.718 120.724 119.950 0.093 0.000 2.186 227 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 227 F C 2.671 178.471 175.800 0.002 0.000 1.090 227 F CA 0.716 58.721 58.000 0.008 0.000 1.307 227 F CB -0.522 38.514 39.000 0.060 0.000 1.019 227 F HN 0.053 nan 8.300 nan 0.000 0.489 228 R N 0.324 120.944 120.500 0.201 0.000 2.073 228 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 228 R C 1.721 178.072 176.300 0.085 0.000 1.134 228 R CA 1.685 57.860 56.100 0.125 0.000 0.952 228 R CB -0.738 29.635 30.300 0.121 0.000 0.850 228 R HN 0.224 nan 8.270 nan 0.000 0.433 229 D N 0.387 120.833 120.400 0.076 0.000 2.218 229 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 229 D C 1.711 178.028 176.300 0.029 0.000 0.976 229 D CA 1.206 55.242 54.000 0.060 0.000 0.853 229 D CB -0.010 40.848 40.800 0.097 0.000 0.939 229 D HN 0.243 nan 8.370 nan 0.000 0.481 230 M N -1.115 118.484 119.600 -0.000 0.000 2.558 230 M HA 0.080 4.560 4.480 -0.000 0.000 0.255 230 M C 1.226 177.557 176.300 0.052 0.000 1.113 230 M CA 0.739 56.038 55.300 -0.002 0.000 1.097 230 M CB 0.649 33.234 32.600 -0.026 0.000 1.426 230 M HN 0.142 nan 8.290 nan 0.000 0.488 231 G N 0.209 109.047 108.800 0.064 0.000 2.176 231 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 231 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 231 G C 0.064 175.004 174.900 0.066 0.000 0.986 231 G CA -0.173 44.967 45.100 0.066 0.000 0.643 231 G HN 0.260 nan 8.290 nan 0.000 0.522 232 V N 1.766 121.721 119.914 0.067 0.000 2.486 232 V HA 0.228 4.348 4.120 -0.000 0.000 0.290 232 V C 1.831 177.897 176.094 -0.047 0.000 0.991 232 V CA 1.491 63.800 62.300 0.015 0.000 1.142 232 V CB 1.111 32.933 31.823 -0.001 0.000 0.926 232 V HN 0.523 nan 8.190 nan 0.000 0.472 233 S N 4.639 120.307 115.700 -0.054 0.000 2.428 233 S HA 0.104 4.574 4.470 -0.000 0.000 0.230 233 S C 0.556 175.044 174.600 -0.187 0.000 1.014 233 S CA 0.858 59.006 58.200 -0.086 0.000 0.957 233 S CB -0.074 63.104 63.200 -0.037 0.000 0.784 233 S HN 0.722 nan 8.310 nan 0.000 0.499 234 M N 0.781 120.235 119.600 -0.243 0.000 2.413 234 M HA 0.469 4.949 4.480 -0.000 0.000 0.287 234 M C -2.280 173.755 176.300 -0.442 0.000 1.186 234 M CA -0.518 54.570 55.300 -0.353 0.000 0.927 234 M CB 2.078 34.527 32.600 -0.252 0.000 1.715 234 M HN -0.133 nan 8.290 nan 0.000 0.478 235 V N 4.798 124.361 119.914 -0.586 0.000 2.628 235 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 235 V C -0.662 175.013 176.094 -0.698 0.000 1.045 235 V CA -0.590 61.317 62.300 -0.656 0.000 0.905 235 V CB 2.234 33.645 31.823 -0.687 0.000 0.997 235 V HN 0.744 nan 8.190 nan 0.000 0.436 236 I N 3.415 123.554 120.570 -0.717 0.000 2.382 236 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 236 I C -0.951 174.897 176.117 -0.448 0.000 1.002 236 I CA -0.251 60.651 61.300 -0.663 0.000 1.135 236 I CB 1.395 38.858 38.000 -0.894 0.000 1.288 236 I HN 0.643 nan 8.210 nan 0.000 0.448 237 W N 5.597 126.821 121.300 -0.127 0.000 2.360 237 W HA 0.432 5.092 4.660 -0.000 0.000 0.344 237 W C 1.047 177.616 176.519 0.082 0.000 1.025 237 W CA -0.747 56.580 57.345 -0.030 0.000 1.480 237 W CB 0.998 30.389 29.460 -0.115 0.000 1.350 237 W HN 0.615 nan 8.180 nan 0.000 0.382 238 A N 2.893 125.887 122.820 0.289 0.000 2.123 238 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 238 A C 1.264 179.008 177.584 0.265 0.000 1.152 238 A CA 1.421 53.595 52.037 0.229 0.000 0.728 238 A CB -0.245 18.782 19.000 0.046 0.000 0.814 238 A HN 0.722 nan 8.150 nan 0.000 0.464 239 N N -3.006 115.718 118.700 0.040 0.000 2.162 239 N HA 0.078 4.818 4.740 -0.000 0.000 0.232 239 N C 0.235 175.592 175.510 -0.254 0.000 1.361 239 N CA 0.018 53.007 53.050 -0.101 0.000 0.786 239 N CB -0.786 37.608 38.487 -0.156 0.000 1.290 239 N HN 0.333 nan 8.380 nan 0.000 0.505 240 H N -0.136 118.969 119.070 0.059 0.000 2.428 240 H HA 0.206 4.762 4.556 -0.000 0.000 0.296 240 H C 1.293 176.638 175.328 0.029 0.000 1.062 240 H CA 1.153 57.206 56.048 0.009 0.000 1.350 240 H CB 0.064 29.802 29.762 -0.039 0.000 1.403 240 H HN 0.232 nan 8.280 nan 0.000 0.533 241 N N 0.356 119.156 118.700 0.167 0.000 2.244 241 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 241 N C 1.895 177.511 175.510 0.177 0.000 1.016 241 N CA 0.568 53.720 53.050 0.170 0.000 0.866 241 N CB -0.147 38.456 38.487 0.194 0.000 0.980 241 N HN 0.286 nan 8.380 nan 0.000 0.430 242 L N 1.283 122.564 121.223 0.096 0.000 2.072 242 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 242 L C 2.199 179.011 176.870 -0.097 0.000 1.079 242 L CA 1.370 56.129 54.840 -0.135 0.000 0.752 242 L CB -0.067 41.822 42.059 -0.283 0.000 0.906 242 L HN -0.051 nan 8.230 nan 0.000 0.436 243 R N -0.514 119.940 120.500 -0.077 0.000 2.092 243 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 243 R C 2.311 178.591 176.300 -0.033 0.000 1.119 243 R CA 1.128 57.183 56.100 -0.075 0.000 0.970 243 R CB -0.578 29.656 30.300 -0.111 0.000 0.864 243 R HN 0.513 nan 8.270 nan 0.000 0.440 244 A N 0.374 123.195 122.820 0.002 0.000 1.873 244 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 244 A C 2.167 179.762 177.584 0.019 0.000 1.186 244 A CA 1.800 53.847 52.037 0.017 0.000 0.616 244 A CB -0.821 18.203 19.000 0.040 0.000 0.823 244 A HN 0.310 nan 8.150 nan 0.000 0.442 245 S N -0.503 115.221 115.700 0.039 0.000 2.365 245 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 245 S C 1.927 176.532 174.600 0.008 0.000 1.039 245 S CA 1.929 60.155 58.200 0.043 0.000 1.033 245 S CB -0.604 62.651 63.200 0.090 0.000 0.887 245 S HN 0.314 nan 8.310 nan 0.000 0.447 246 V N 0.999 120.903 119.914 -0.018 0.000 2.287 246 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 246 V C 2.737 178.820 176.094 -0.019 0.000 1.053 246 V CA 2.171 64.455 62.300 -0.027 0.000 1.027 246 V CB -1.232 30.564 31.823 -0.045 0.000 0.646 246 V HN 0.617 nan 8.190 nan 0.000 0.447 247 S N -0.389 115.301 115.700 -0.017 0.000 2.365 247 S HA -0.251 4.218 4.470 -0.000 0.000 0.225 247 S C 2.105 176.701 174.600 -0.007 0.000 1.039 247 S CA 1.842 60.034 58.200 -0.013 0.000 1.033 247 S CB -0.375 62.818 63.200 -0.013 0.000 0.887 247 S HN 0.646 nan 8.310 nan 0.000 0.447 248 A N 0.736 123.555 122.820 -0.002 0.000 1.930 248 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 248 A C 2.109 179.693 177.584 0.001 0.000 1.175 248 A CA 1.203 53.241 52.037 0.002 0.000 0.627 248 A CB -0.576 18.429 19.000 0.008 0.000 0.815 248 A HN 0.610 nan 8.150 nan 0.000 0.443 249 I N -0.560 120.010 120.570 -0.000 0.000 2.286 249 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 249 I C 2.751 178.864 176.117 -0.007 0.000 1.104 249 I CA 1.228 62.527 61.300 -0.002 0.000 1.397 249 I CB -0.399 37.599 38.000 -0.003 0.000 1.072 249 I HN 0.430 nan 8.210 nan 0.000 0.417 250 Q N 0.339 120.132 119.800 -0.013 0.000 2.096 250 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 250 Q C 2.202 178.197 176.000 -0.010 0.000 0.982 250 Q CA 1.582 57.375 55.803 -0.018 0.000 0.850 250 Q CB -0.189 28.536 28.738 -0.022 0.000 0.901 250 Q HN 0.607 nan 8.270 nan 0.000 0.422 251 Q N -0.426 119.372 119.800 -0.004 0.000 2.083 251 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 251 Q C 2.078 178.085 176.000 0.011 0.000 0.969 251 Q CA 1.520 57.325 55.803 0.003 0.000 0.838 251 Q CB 0.086 28.825 28.738 0.002 0.000 0.900 251 Q HN 0.318 nan 8.270 nan 0.000 0.436 252 T N 0.407 114.966 114.554 0.009 0.000 2.821 252 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 252 T C 1.888 176.603 174.700 0.025 0.000 1.046 252 T CA 1.598 63.706 62.100 0.014 0.000 1.139 252 T CB -0.254 68.619 68.868 0.008 0.000 0.871 252 T HN 0.298 nan 8.240 nan 0.000 0.454 253 T N 1.595 116.162 114.554 0.021 0.000 2.812 253 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 253 T C 2.021 176.758 174.700 0.062 0.000 1.042 253 T CA 1.263 63.382 62.100 0.032 0.000 1.140 253 T CB -0.139 68.730 68.868 0.002 0.000 0.870 253 T HN 0.310 nan 8.240 nan 0.000 0.445 254 K N 1.485 121.909 120.400 0.040 0.000 2.002 254 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 254 K C 2.396 179.062 176.600 0.111 0.000 1.048 254 K CA 1.556 57.883 56.287 0.067 0.000 0.930 254 K CB -0.472 32.045 32.500 0.029 0.000 0.714 254 K HN 0.107 nan 8.250 nan 0.000 0.438 255 Q N 0.526 120.365 119.800 0.066 0.000 2.077 255 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 255 Q C 1.942 177.976 176.000 0.056 0.000 0.989 255 Q CA 2.316 58.151 55.803 0.052 0.000 0.853 255 Q CB -0.250 28.505 28.738 0.029 0.000 0.907 255 Q HN 0.540 nan 8.270 nan 0.000 0.418 256 I N -0.785 119.823 120.570 0.063 0.000 2.252 256 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 256 I C 1.965 178.121 176.117 0.065 0.000 1.102 256 I CA 1.130 62.460 61.300 0.051 0.000 1.385 256 I CB -0.401 37.629 38.000 0.049 0.000 1.064 256 I HN 0.283 nan 8.210 nan 0.000 0.414 257 Y N 2.001 122.298 120.300 -0.006 0.000 2.165 257 Y HA -0.323 4.227 4.550 -0.000 0.000 0.286 257 Y C 2.116 178.014 175.900 -0.004 0.000 1.155 257 Y CA 1.876 59.973 58.100 -0.005 0.000 1.164 257 Y CB -0.238 38.219 38.460 -0.005 0.000 0.978 257 Y HN 0.203 nan 8.280 nan 0.000 0.513 258 D N -0.409 120.000 120.400 0.015 0.000 2.162 258 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 258 D C 1.437 177.690 176.300 -0.078 0.000 0.967 258 D CA 1.369 55.337 54.000 -0.052 0.000 0.840 258 D CB -0.203 40.627 40.800 0.050 0.000 0.972 258 D HN 0.452 nan 8.370 nan 0.000 0.482 259 D N 0.480 120.854 120.400 -0.043 0.000 2.323 259 D HA -0.035 4.605 4.640 -0.000 0.000 0.209 259 D C 0.556 176.822 176.300 -0.057 0.000 0.973 259 D CA 0.199 54.175 54.000 -0.040 0.000 0.874 259 D CB 0.055 40.845 40.800 -0.017 0.000 0.930 259 D HN 0.185 nan 8.370 nan 0.000 0.521 260 Q N -0.323 119.430 119.800 -0.079 0.000 2.457 260 Q HA -0.193 4.147 4.340 -0.000 0.000 0.283 260 Q C -0.325 175.649 176.000 -0.043 0.000 1.234 260 Q CA 0.766 56.522 55.803 -0.078 0.000 0.877 260 Q CB -1.693 26.990 28.738 -0.092 0.000 1.250 260 Q HN 0.215 nan 8.270 nan 0.000 0.481 261 S N -1.335 114.348 115.700 -0.029 0.000 2.615 261 S HA 0.622 5.091 4.470 -0.000 0.000 0.269 261 S C -0.088 174.507 174.600 -0.010 0.000 1.161 261 S CA -0.775 57.414 58.200 -0.018 0.000 0.817 261 S CB 1.337 64.526 63.200 -0.018 0.000 1.131 261 S HN 0.234 nan 8.310 nan 0.000 0.467 262 L N 2.515 123.733 121.223 -0.008 0.000 2.638 262 L HA 0.200 4.540 4.340 -0.000 0.000 0.232 262 L C 2.292 179.159 176.870 -0.006 0.000 1.099 262 L CA 0.567 55.403 54.840 -0.005 0.000 0.883 262 L CB 0.145 42.200 42.059 -0.007 0.000 1.136 262 L HN 0.703 nan 8.230 nan 0.000 0.492 263 V N -2.353 117.557 119.914 -0.007 0.000 2.546 263 V HA -0.209 3.911 4.120 -0.000 0.000 0.254 263 V C 1.595 177.686 176.094 -0.005 0.000 1.076 263 V CA 1.913 64.209 62.300 -0.007 0.000 1.087 263 V CB -0.610 31.208 31.823 -0.007 0.000 0.674 263 V HN 0.504 nan 8.190 nan 0.000 0.470 264 N N 0.448 119.146 118.700 -0.004 0.000 2.322 264 N HA 0.139 4.879 4.740 -0.000 0.000 0.194 264 N C 1.253 176.763 175.510 -0.000 0.000 1.126 264 N CA 1.290 54.339 53.050 -0.002 0.000 0.845 264 N CB 1.231 39.719 38.487 0.001 0.000 0.976 264 N HN 0.755 nan 8.380 nan 0.000 0.475 265 V N -3.328 116.585 119.914 -0.002 0.000 3.431 265 V HA 0.253 4.373 4.120 -0.000 0.000 0.255 265 V C 1.804 177.894 176.094 -0.007 0.000 1.403 265 V CA 0.097 62.396 62.300 -0.002 0.000 1.101 265 V CB 0.080 31.903 31.823 0.001 0.000 0.891 265 V HN -0.171 nan 8.190 nan 0.000 0.446 266 E N 1.663 121.857 120.200 -0.009 0.000 2.267 266 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 266 E C 1.402 177.993 176.600 -0.014 0.000 0.998 266 E CA 1.675 58.067 56.400 -0.014 0.000 0.830 266 E CB -0.189 29.502 29.700 -0.015 0.000 0.751 266 E HN 0.694 nan 8.360 nan 0.000 0.491 267 D N -0.843 119.551 120.400 -0.011 0.000 2.368 267 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 267 D C 0.237 176.532 176.300 -0.009 0.000 1.112 267 D CA 0.196 54.190 54.000 -0.010 0.000 0.834 267 D CB 0.449 41.245 40.800 -0.008 0.000 0.953 267 D HN 0.121 nan 8.370 nan 0.000 0.505 268 K N 0.634 121.029 120.400 -0.009 0.000 2.592 268 K HA 0.268 4.588 4.320 -0.000 0.000 0.203 268 K C 0.252 176.847 176.600 -0.008 0.000 1.070 268 K CA 0.015 56.298 56.287 -0.007 0.000 1.062 268 K CB 1.339 33.836 32.500 -0.004 0.000 0.814 268 K HN 0.150 nan 8.250 nan 0.000 0.502 269 I N -2.267 118.296 120.570 -0.012 0.000 2.802 269 I HA 0.403 4.573 4.170 -0.000 0.000 0.298 269 I C 0.387 176.491 176.117 -0.022 0.000 1.176 269 I CA -1.557 59.735 61.300 -0.015 0.000 1.025 269 I CB 1.546 39.537 38.000 -0.016 0.000 1.243 269 I HN -0.242 nan 8.210 nan 0.000 0.424 270 V N 1.928 121.828 119.914 -0.022 0.000 3.367 270 V HA 0.305 4.424 4.120 -0.000 0.000 0.304 270 V C 0.775 176.839 176.094 -0.049 0.000 1.131 270 V CA 0.401 62.683 62.300 -0.030 0.000 1.233 270 V CB 0.737 32.544 31.823 -0.026 0.000 1.021 270 V HN 1.066 nan 8.190 nan 0.000 0.497 271 S N 1.404 117.068 115.700 -0.060 0.000 2.669 271 S HA 0.423 4.893 4.470 -0.000 0.000 0.270 271 S C 0.780 175.287 174.600 -0.155 0.000 1.225 271 S CA -0.116 58.030 58.200 -0.089 0.000 0.991 271 S CB 1.379 64.535 63.200 -0.072 0.000 0.987 271 S HN 0.880 nan 8.310 nan 0.000 0.552 272 V N 1.697 121.481 119.914 -0.218 0.000 2.407 272 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 272 V C 2.618 178.337 176.094 -0.625 0.000 1.055 272 V CA 1.955 64.002 62.300 -0.422 0.000 1.049 272 V CB -0.948 30.622 31.823 -0.422 0.000 0.662 272 V HN 0.889 nan 8.190 nan 0.000 0.455 273 K N -0.247 119.948 120.400 -0.342 0.000 2.148 273 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 273 K C 2.168 178.721 176.600 -0.078 0.000 1.050 273 K CA 1.390 57.576 56.287 -0.168 0.000 0.942 273 K CB -0.069 32.423 32.500 -0.012 0.000 0.724 273 K HN 0.416 nan 8.250 nan 0.000 0.446 274 E N 1.145 121.288 120.200 -0.095 0.000 2.106 274 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 274 E C 1.617 178.202 176.600 -0.025 0.000 0.984 274 E CA 1.062 57.440 56.400 -0.037 0.000 0.806 274 E CB -0.004 29.674 29.700 -0.037 0.000 0.750 274 E HN 0.086 nan 8.360 nan 0.000 0.458 275 I N 0.425 120.937 120.570 -0.097 0.000 2.202 275 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 275 I C 1.916 178.099 176.117 0.111 0.000 1.091 275 I CA 1.031 62.304 61.300 -0.045 0.000 1.368 275 I CB -1.316 36.604 38.000 -0.133 0.000 1.058 275 I HN 0.115 nan 8.210 nan 0.000 0.410 276 F N 1.172 121.128 119.950 0.010 0.000 2.126 276 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 276 F C 2.759 178.568 175.800 0.015 0.000 1.096 276 F CA 1.219 59.226 58.000 0.012 0.000 1.255 276 F CB -1.275 37.731 39.000 0.011 0.000 0.997 276 F HN 0.121 nan 8.300 nan 0.000 0.479 277 R N 0.521 121.147 120.500 0.210 0.000 2.096 277 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 277 R C 2.187 178.543 176.300 0.095 0.000 1.127 277 R CA 1.057 57.230 56.100 0.123 0.000 0.968 277 R CB -0.454 29.897 30.300 0.085 0.000 0.861 277 R HN 0.303 nan 8.270 nan 0.000 0.440 278 L N 0.391 121.667 121.223 0.088 0.000 2.275 278 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 278 L C 1.853 178.770 176.870 0.078 0.000 1.119 278 L CA 1.159 56.040 54.840 0.068 0.000 0.790 278 L CB -0.096 41.993 42.059 0.050 0.000 0.919 278 L HN 0.275 nan 8.230 nan 0.000 0.443 279 Q N -0.293 119.570 119.800 0.105 0.000 2.360 279 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 279 Q C -0.170 175.875 176.000 0.076 0.000 0.915 279 Q CA -0.261 55.599 55.803 0.095 0.000 0.943 279 Q CB 0.444 29.256 28.738 0.123 0.000 1.064 279 Q HN 0.166 nan 8.270 nan 0.000 0.511 280 R N 0.949 121.493 120.500 0.074 0.000 3.264 280 R HA -0.214 4.125 4.340 -0.000 0.000 0.251 280 R C -0.004 176.319 176.300 0.039 0.000 0.971 280 R CA 1.020 57.154 56.100 0.056 0.000 0.658 280 R CB -2.100 28.230 30.300 0.050 0.000 1.095 280 R HN 0.483 nan 8.270 nan 0.000 0.443 281 D N 0.929 121.351 120.400 0.036 0.000 2.269 281 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 281 D C 1.385 177.670 176.300 -0.024 0.000 0.963 281 D CA 1.439 55.423 54.000 -0.025 0.000 0.864 281 D CB 0.187 40.920 40.800 -0.112 0.000 0.936 281 D HN 0.598 nan 8.370 nan 0.000 0.505 282 D N -0.102 120.303 120.400 0.009 0.000 2.144 282 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 282 D C 1.834 178.138 176.300 0.006 0.000 0.984 282 D CA 0.783 54.788 54.000 0.008 0.000 0.834 282 D CB -0.532 40.282 40.800 0.024 0.000 0.955 282 D HN 0.148 nan 8.370 nan 0.000 0.465 283 E N 0.087 120.297 120.200 0.016 0.000 2.110 283 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 283 E C 1.993 178.605 176.600 0.021 0.000 0.988 283 E CA 0.488 56.902 56.400 0.022 0.000 0.804 283 E CB -0.183 29.536 29.700 0.032 0.000 0.745 283 E HN 0.374 nan 8.360 nan 0.000 0.458 284 L N 0.443 121.673 121.223 0.011 0.000 2.093 284 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 284 L C 2.391 179.262 176.870 0.002 0.000 1.085 284 L CA 1.123 55.969 54.840 0.011 0.000 0.755 284 L CB -0.501 41.553 42.059 -0.010 0.000 0.904 284 L HN -0.070 nan 8.230 nan 0.000 0.435 285 V N -0.202 119.702 119.914 -0.017 0.000 2.343 285 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 285 V C 2.554 178.635 176.094 -0.020 0.000 1.051 285 V CA 2.109 64.395 62.300 -0.023 0.000 1.036 285 V CB -0.618 31.187 31.823 -0.030 0.000 0.654 285 V HN 0.589 nan 8.190 nan 0.000 0.451 286 Q N -0.163 119.628 119.800 -0.015 0.000 2.084 286 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 286 Q C 2.413 178.384 176.000 -0.048 0.000 0.978 286 Q CA 1.729 57.515 55.803 -0.029 0.000 0.844 286 Q CB -0.410 28.318 28.738 -0.016 0.000 0.898 286 Q HN 0.665 nan 8.270 nan 0.000 0.426 287 A N 1.706 124.526 122.820 -0.000 0.000 1.898 287 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 287 A C 1.883 179.487 177.584 0.034 0.000 1.181 287 A CA 1.308 53.373 52.037 0.047 0.000 0.620 287 A CB -0.377 18.729 19.000 0.176 0.000 0.819 287 A HN 0.323 nan 8.150 nan 0.000 0.442 288 E N -0.460 119.761 120.200 0.035 0.000 2.160 288 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 288 E C 1.617 178.204 176.600 -0.022 0.000 0.991 288 E CA 1.256 57.675 56.400 0.032 0.000 0.810 288 E CB -0.218 29.489 29.700 0.012 0.000 0.742 288 E HN 0.743 nan 8.360 nan 0.000 0.466 289 D N 0.798 121.161 120.400 -0.062 0.000 2.178 289 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 289 D C 1.702 177.911 176.300 -0.151 0.000 0.974 289 D CA 1.149 55.098 54.000 -0.084 0.000 0.841 289 D CB 0.211 40.965 40.800 -0.077 0.000 0.953 289 D HN 0.001 nan 8.370 nan 0.000 0.478 290 K N -1.007 119.217 120.400 -0.293 0.000 2.067 290 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 290 K C 0.962 177.276 176.600 -0.476 0.000 1.048 290 K CA 0.773 56.745 56.287 -0.524 0.000 0.954 290 K CB -0.069 31.817 32.500 -1.023 0.000 0.737 290 K HN 0.271 nan 8.250 nan 0.000 0.444 291 Y N 0.665 120.962 120.300 -0.005 0.000 2.532 291 Y HA 0.297 4.847 4.550 -0.000 0.000 0.283 291 Y C 0.071 175.967 175.900 -0.006 0.000 1.181 291 Y CA -0.061 58.036 58.100 -0.005 0.000 1.256 291 Y CB 0.098 38.555 38.460 -0.005 0.000 1.112 291 Y HN -0.138 nan 8.280 nan 0.000 0.521 292 L N 2.884 124.154 121.223 0.078 0.000 2.404 292 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 292 L C -1.846 175.037 176.870 0.022 0.000 0.980 292 L CA -1.986 52.885 54.840 0.052 0.000 0.836 292 L CB 1.808 43.889 42.059 0.037 0.000 1.238 292 L HN 0.073 nan 8.230 nan 0.000 0.408 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.107 63.100 0.012 0.000 0.800 293 P CB 0.000 31.709 31.700 0.015 0.000 0.726