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 1s2t_1_A 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 VQAEDKYLPK N 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 0.029 0.000 1.235 5 V CB 0.000 31.840 31.823 0.029 0.000 1.184 6 K N 2.334 122.755 120.400 0.035 0.000 2.440 6 K HA 0.191 4.509 4.320 -0.003 0.000 0.270 6 K C 1.162 177.788 176.600 0.043 0.000 0.980 6 K CA 0.049 56.361 56.287 0.041 0.000 0.953 6 K CB 0.790 33.318 32.500 0.047 0.000 0.925 6 K HN 0.568 nan 8.250 nan 0.000 0.497 7 K N 0.571 121.000 120.400 0.047 0.000 2.097 7 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 7 K C 2.050 178.672 176.600 0.036 0.000 1.049 7 K CA 2.051 58.365 56.287 0.045 0.000 0.933 7 K CB -0.288 32.242 32.500 0.051 0.000 0.717 7 K HN 0.820 nan 8.250 nan 0.000 0.442 8 T N -0.665 113.920 114.554 0.050 0.000 2.652 8 T HA -0.177 4.171 4.350 -0.003 0.000 0.267 8 T C 2.108 176.819 174.700 0.018 0.000 1.039 8 T CA 1.985 64.106 62.100 0.035 0.000 1.153 8 T CB -0.952 67.978 68.868 0.103 0.000 0.863 8 T HN 0.068 nan 8.240 nan 0.000 0.428 9 T N 2.190 116.765 114.554 0.034 0.000 2.720 9 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 9 T C 2.211 176.923 174.700 0.021 0.000 1.037 9 T CA 1.643 63.759 62.100 0.028 0.000 1.144 9 T CB -0.472 68.415 68.868 0.032 0.000 0.864 9 T HN 0.544 nan 8.240 nan 0.000 0.444 10 Q N 0.163 119.979 119.800 0.025 0.000 2.077 10 Q HA -0.112 4.226 4.340 -0.003 0.000 0.206 10 Q C 2.363 178.375 176.000 0.020 0.000 0.989 10 Q CA 1.279 57.099 55.803 0.028 0.000 0.853 10 Q CB -0.394 28.366 28.738 0.037 0.000 0.907 10 Q HN 0.332 nan 8.270 nan 0.000 0.418 11 L N 1.133 122.360 121.223 0.007 0.000 2.093 11 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 11 L C 2.175 179.035 176.870 -0.017 0.000 1.085 11 L CA 1.841 56.675 54.840 -0.010 0.000 0.755 11 L CB -0.360 41.673 42.059 -0.043 0.000 0.904 11 L HN 0.022 nan 8.230 nan 0.000 0.435 12 K N -0.948 119.443 120.400 -0.015 0.000 2.057 12 K HA -0.203 4.115 4.320 -0.003 0.000 0.207 12 K C 2.068 178.669 176.600 0.003 0.000 1.049 12 K CA 1.746 58.029 56.287 -0.008 0.000 0.931 12 K CB -0.091 32.410 32.500 0.002 0.000 0.714 12 K HN 0.522 nan 8.250 nan 0.000 0.440 13 Q N -0.173 119.632 119.800 0.009 0.000 2.170 13 Q HA -0.137 4.201 4.340 -0.003 0.000 0.203 13 Q C 2.116 178.122 176.000 0.010 0.000 0.976 13 Q CA 1.597 57.407 55.803 0.013 0.000 0.858 13 Q CB -0.056 28.694 28.738 0.019 0.000 0.907 13 Q HN 0.392 nan 8.270 nan 0.000 0.433 14 M N 0.123 119.728 119.600 0.007 0.000 2.099 14 M HA -0.146 4.332 4.480 -0.003 0.000 0.262 14 M C 2.073 178.363 176.300 -0.017 0.000 1.067 14 M CA 1.342 56.642 55.300 -0.000 0.000 1.124 14 M CB -0.173 32.431 32.600 0.006 0.000 1.353 14 M HN 0.198 nan 8.290 nan 0.000 0.410 15 L N 0.047 121.260 121.223 -0.017 0.000 2.083 15 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 15 L C 1.549 178.418 176.870 -0.001 0.000 1.083 15 L CA 0.901 55.730 54.840 -0.018 0.000 0.752 15 L CB -0.713 41.339 42.059 -0.011 0.000 0.899 15 L HN 0.393 nan 8.230 nan 0.000 0.433 16 N N -0.216 118.487 118.700 0.006 0.000 2.322 16 N HA 0.006 4.744 4.740 -0.003 0.000 0.194 16 N C 0.706 176.222 175.510 0.010 0.000 1.126 16 N CA 0.159 53.218 53.050 0.014 0.000 0.845 16 N CB 0.233 38.730 38.487 0.017 0.000 0.976 16 N HN 0.276 nan 8.380 nan 0.000 0.475 17 S N 0.379 116.081 115.700 0.003 0.000 2.608 17 S HA 0.190 4.658 4.470 -0.003 0.000 0.261 17 S C 0.979 175.581 174.600 0.004 0.000 1.314 17 S CA -0.234 57.969 58.200 0.005 0.000 0.992 17 S CB 1.464 64.666 63.200 0.004 0.000 0.935 17 S HN 0.030 nan 8.310 nan 0.000 0.564 18 K N 0.172 120.577 120.400 0.008 0.000 2.404 18 K HA 0.192 4.510 4.320 -0.003 0.000 0.194 18 K C -0.589 176.016 176.600 0.010 0.000 1.023 18 K CA 0.100 56.393 56.287 0.011 0.000 1.094 18 K CB 0.030 32.539 32.500 0.014 0.000 0.841 18 K HN 0.571 nan 8.250 nan 0.000 0.523 19 D N 0.544 120.946 120.400 0.004 0.000 2.299 19 D HA 0.169 4.807 4.640 -0.003 0.000 0.243 19 D C -0.567 175.707 176.300 -0.043 0.000 0.982 19 D CA -0.586 53.416 54.000 0.003 0.000 0.924 19 D CB 1.564 42.380 40.800 0.026 0.000 1.238 19 D HN -0.092 nan 8.370 nan 0.000 0.484 20 L N 1.777 122.959 121.223 -0.068 0.000 2.410 20 L HA 0.077 4.415 4.340 -0.003 0.000 0.273 20 L C 0.159 176.799 176.870 -0.383 0.000 1.144 20 L CA 0.149 54.856 54.840 -0.221 0.000 0.863 20 L CB 0.260 42.197 42.059 -0.202 0.000 1.140 20 L HN 0.217 nan 8.230 nan 0.000 0.463 21 E N 4.581 124.515 120.200 -0.443 0.000 2.232 21 E HA 0.484 4.832 4.350 -0.003 0.000 0.265 21 E C -1.381 174.825 176.600 -0.656 0.000 1.001 21 E CA -0.451 55.733 56.400 -0.360 0.000 0.870 21 E CB 2.026 31.644 29.700 -0.136 0.000 1.175 21 E HN 0.320 nan 8.360 nan 0.000 0.407 22 F N 0.655 120.639 119.950 0.056 0.000 2.569 22 F HA 0.469 4.994 4.527 -0.003 0.000 0.312 22 F C 0.119 176.000 175.800 0.135 0.000 1.109 22 F CA -1.024 57.004 58.000 0.048 0.000 0.919 22 F CB 1.379 40.584 39.000 0.341 0.000 1.211 22 F HN 0.242 nan 8.300 nan 0.000 0.446 23 I N 0.952 121.582 120.570 0.099 0.000 2.545 23 I HA 0.745 4.912 4.170 -0.003 0.000 0.292 23 I C -1.221 174.845 176.117 -0.086 0.000 1.040 23 I CA -1.078 60.258 61.300 0.060 0.000 1.068 23 I CB 2.152 40.181 38.000 0.048 0.000 1.251 23 I HN 0.580 nan 8.210 nan 0.000 0.424 24 M N 4.939 124.367 119.600 -0.287 0.000 2.300 24 M HA 0.362 4.840 4.480 -0.003 0.000 0.348 24 M C -0.237 176.060 176.300 -0.006 0.000 1.151 24 M CA -0.129 54.962 55.300 -0.349 0.000 1.046 24 M CB 1.318 33.230 32.600 -1.147 0.000 1.647 24 M HN 0.739 nan 8.290 nan 0.000 0.451 25 E N 3.454 123.754 120.200 0.167 0.000 2.392 25 E HA 0.582 4.929 4.350 -0.003 0.000 0.264 25 E C -1.315 175.366 176.600 0.135 0.000 1.024 25 E CA -0.383 56.178 56.400 0.268 0.000 0.903 25 E CB 0.621 30.541 29.700 0.367 0.000 0.963 25 E HN 0.741 nan 8.360 nan 0.000 0.432 26 A N 2.459 125.334 122.820 0.093 0.000 2.556 26 A HA 0.499 4.817 4.320 -0.003 0.000 0.294 26 A C -0.545 177.041 177.584 0.003 0.000 1.091 26 A CA -0.430 51.601 52.037 -0.009 0.000 0.704 26 A CB 1.194 20.163 19.000 -0.050 0.000 1.300 26 A HN 0.927 nan 8.150 nan 0.000 0.406 27 H N -0.444 118.623 119.070 -0.005 0.000 3.398 27 H HA 0.241 4.795 4.556 -0.003 0.000 0.260 27 H C -0.375 174.945 175.328 -0.013 0.000 1.189 27 H CA 0.377 56.413 56.048 -0.021 0.000 1.145 27 H CB 0.129 29.879 29.762 -0.020 0.000 1.599 27 H HN 0.692 nan 8.280 nan 0.000 0.615 28 N N -0.657 117.916 118.700 -0.212 0.000 3.106 28 N HA 0.190 4.928 4.740 -0.003 0.000 0.253 28 N C 1.123 176.582 175.510 -0.086 0.000 1.506 28 N CA -0.169 52.820 53.050 -0.101 0.000 0.876 28 N CB 0.408 38.847 38.487 -0.080 0.000 1.452 28 N HN -0.054 nan 8.380 nan 0.000 0.542 29 G N -0.204 108.580 108.800 -0.026 0.000 2.440 29 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.218 29 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.218 29 G C 1.047 175.940 174.900 -0.012 0.000 1.154 29 G CA 1.237 46.351 45.100 0.022 0.000 0.767 29 G HN 0.471 nan 8.290 nan 0.000 0.552 30 L N 1.879 123.075 121.223 -0.045 0.000 1.994 30 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 30 L C 3.181 180.016 176.870 -0.059 0.000 1.071 30 L CA 2.768 57.584 54.840 -0.039 0.000 0.745 30 L CB -0.788 41.246 42.059 -0.042 0.000 0.892 30 L HN 0.353 nan 8.230 nan 0.000 0.431 31 S N -0.731 114.885 115.700 -0.140 0.000 2.402 31 S HA -0.082 4.386 4.470 -0.003 0.000 0.229 31 S C 2.091 176.643 174.600 -0.080 0.000 1.021 31 S CA 0.742 58.849 58.200 -0.153 0.000 0.974 31 S CB -0.948 62.025 63.200 -0.378 0.000 0.800 31 S HN 0.504 nan 8.310 nan 0.000 0.484 32 A N 2.402 125.181 122.820 -0.067 0.000 1.902 32 A HA -0.001 4.317 4.320 -0.003 0.000 0.217 32 A C 2.302 179.901 177.584 0.026 0.000 1.181 32 A CA 1.600 53.631 52.037 -0.009 0.000 0.623 32 A CB -0.725 18.278 19.000 0.005 0.000 0.818 32 A HN 0.547 nan 8.150 nan 0.000 0.443 33 R N -0.083 120.431 120.500 0.023 0.000 2.081 33 R HA -0.012 4.326 4.340 -0.003 0.000 0.235 33 R C 1.792 178.121 176.300 0.049 0.000 1.131 33 R CA 1.644 57.768 56.100 0.040 0.000 0.960 33 R CB -0.533 29.790 30.300 0.037 0.000 0.856 33 R HN 0.539 nan 8.270 nan 0.000 0.436 34 I N -0.290 120.302 120.570 0.037 0.000 2.226 34 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 34 I C 1.990 178.163 176.117 0.094 0.000 1.100 34 I CA 0.932 62.263 61.300 0.052 0.000 1.374 34 I CB -0.135 37.886 38.000 0.034 0.000 1.057 34 I HN 0.034 nan 8.210 nan 0.000 0.413 35 V N 0.515 120.488 119.914 0.098 0.000 2.407 35 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 35 V C 2.460 178.692 176.094 0.231 0.000 1.055 35 V CA 2.099 64.504 62.300 0.175 0.000 1.049 35 V CB -0.645 31.230 31.823 0.086 0.000 0.662 35 V HN 0.526 nan 8.190 nan 0.000 0.455 36 Q N 0.145 120.035 119.800 0.149 0.000 2.046 36 Q HA -0.232 4.106 4.340 -0.003 0.000 0.200 36 Q C 2.169 178.238 176.000 0.116 0.000 0.975 36 Q CA 1.968 57.854 55.803 0.138 0.000 0.836 36 Q CB -0.157 28.639 28.738 0.096 0.000 0.896 36 Q HN 0.698 nan 8.270 nan 0.000 0.428 37 E N -0.118 120.138 120.200 0.092 0.000 2.265 37 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 37 E C 1.714 178.352 176.600 0.063 0.000 0.996 37 E CA 0.680 57.120 56.400 0.067 0.000 0.832 37 E CB -0.055 29.678 29.700 0.054 0.000 0.756 37 E HN 0.493 nan 8.360 nan 0.000 0.491 38 A N 0.299 123.177 122.820 0.097 0.000 2.119 38 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 38 A C 1.909 179.484 177.584 -0.014 0.000 1.153 38 A CA 1.202 53.280 52.037 0.067 0.000 0.692 38 A CB -0.136 18.963 19.000 0.166 0.000 0.799 38 A HN 0.370 nan 8.150 nan 0.000 0.458 39 G N -2.738 106.079 108.800 0.028 0.000 2.184 39 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.206 39 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.206 39 G C 0.026 174.915 174.900 -0.018 0.000 0.995 39 G CA -0.156 44.929 45.100 -0.024 0.000 0.651 39 G HN 0.259 nan 8.290 nan 0.000 0.511 40 F N 1.544 121.543 119.950 0.081 0.000 2.563 40 F HA 0.367 4.892 4.527 -0.004 0.000 0.363 40 F C 1.817 177.680 175.800 0.105 0.000 1.123 40 F CA 0.767 58.837 58.000 0.116 0.000 1.307 40 F CB 0.836 39.919 39.000 0.139 0.000 1.115 40 F HN -0.025 nan 8.300 nan 0.000 0.592 41 K N 1.576 122.165 120.400 0.314 0.000 2.444 41 K HA 0.274 4.592 4.320 -0.003 0.000 0.193 41 K C 0.668 177.379 176.600 0.185 0.000 1.024 41 K CA 0.288 56.696 56.287 0.202 0.000 1.077 41 K CB 0.220 32.817 32.500 0.161 0.000 0.833 41 K HN 0.764 nan 8.250 nan 0.000 0.517 42 G N 0.516 109.455 108.800 0.231 0.000 2.673 42 G HA2 0.568 4.526 3.960 -0.003 0.000 0.292 42 G HA3 0.568 4.526 3.960 -0.003 0.000 0.292 42 G C -1.653 173.333 174.900 0.142 0.000 1.450 42 G CA -0.752 44.442 45.100 0.156 0.000 0.837 42 G HN -0.021 nan 8.290 nan 0.000 0.505 43 I N 0.533 121.171 120.570 0.113 0.000 2.569 43 I HA 0.437 4.605 4.170 -0.003 0.000 0.296 43 I C -0.739 175.485 176.117 0.177 0.000 1.028 43 I CA -0.795 60.568 61.300 0.104 0.000 1.082 43 I CB 2.602 40.644 38.000 0.071 0.000 1.264 43 I HN 0.629 nan 8.210 nan 0.000 0.429 44 W N 6.219 127.498 121.300 -0.036 0.000 2.314 44 W HA 0.540 5.198 4.660 -0.003 0.000 0.310 44 W C -0.291 176.227 176.519 -0.001 0.000 1.075 44 W CA -0.973 56.355 57.345 -0.029 0.000 1.253 44 W CB 1.700 31.136 29.460 -0.040 0.000 1.238 44 W HN 0.627 nan 8.180 nan 0.000 0.440 45 G N 3.851 112.391 108.800 -0.434 0.000 3.064 45 G HA2 0.104 4.062 3.960 -0.003 0.000 0.286 45 G HA3 0.104 4.062 3.960 -0.003 0.000 0.286 45 G C 0.027 174.433 174.900 -0.824 0.000 0.834 45 G CA -0.325 44.508 45.100 -0.445 0.000 1.856 45 G HN 0.483 nan 8.290 nan 0.000 0.559 46 S N 1.357 116.563 115.700 -0.822 0.000 2.544 46 S HA 0.235 4.703 4.470 -0.003 0.000 0.290 46 S C 1.887 176.308 174.600 -0.299 0.000 1.276 46 S CA 0.256 58.062 58.200 -0.657 0.000 1.075 46 S CB 0.770 63.900 63.200 -0.115 0.000 0.849 46 S HN 0.551 nan 8.310 nan 0.000 0.494 47 G N 4.394 113.051 108.800 -0.238 0.000 2.408 47 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.217 47 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.217 47 G C 1.224 176.104 174.900 -0.034 0.000 1.150 47 G CA 0.894 45.934 45.100 -0.100 0.000 0.776 47 G HN 0.719 nan 8.290 nan 0.000 0.542 48 L N 0.810 122.029 121.223 -0.007 0.000 2.056 48 L HA 0.090 4.428 4.340 -0.003 0.000 0.207 48 L C 2.769 179.627 176.870 -0.020 0.000 1.078 48 L CA 2.331 57.174 54.840 0.005 0.000 0.749 48 L CB -0.587 41.491 42.059 0.031 0.000 0.901 48 L HN 0.128 nan 8.230 nan 0.000 0.433 49 S N -1.169 114.516 115.700 -0.025 0.000 2.368 49 S HA -0.104 4.364 4.470 -0.003 0.000 0.224 49 S C 1.902 176.484 174.600 -0.030 0.000 1.029 49 S CA 1.281 59.450 58.200 -0.052 0.000 0.988 49 S CB -0.254 62.955 63.200 0.016 0.000 0.838 49 S HN 0.339 nan 8.310 nan 0.000 0.462 50 V N 2.265 122.179 119.914 -0.000 0.000 2.307 50 V HA -0.148 3.970 4.120 -0.003 0.000 0.245 50 V C 2.667 178.767 176.094 0.010 0.000 1.045 50 V CA 1.966 64.279 62.300 0.022 0.000 1.024 50 V CB -0.964 30.862 31.823 0.004 0.000 0.651 50 V HN 0.681 nan 8.190 nan 0.000 0.449 51 S N 1.110 116.813 115.700 0.004 0.000 2.368 51 S HA -0.128 4.340 4.470 -0.003 0.000 0.224 51 S C 2.118 176.714 174.600 -0.008 0.000 1.029 51 S CA 1.308 59.515 58.200 0.011 0.000 0.988 51 S CB -0.573 62.640 63.200 0.022 0.000 0.838 51 S HN 0.551 nan 8.310 nan 0.000 0.462 52 A N 2.595 125.397 122.820 -0.030 0.000 1.902 52 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 52 A C 2.362 179.909 177.584 -0.063 0.000 1.181 52 A CA 1.775 53.781 52.037 -0.052 0.000 0.623 52 A CB -1.019 17.933 19.000 -0.080 0.000 0.818 52 A HN 0.817 nan 8.150 nan 0.000 0.443 53 Q N 0.090 119.847 119.800 -0.073 0.000 2.170 53 Q HA -0.022 4.316 4.340 -0.003 0.000 0.203 53 Q C 1.598 177.588 176.000 -0.017 0.000 0.976 53 Q CA 1.871 57.645 55.803 -0.049 0.000 0.858 53 Q CB -0.701 28.050 28.738 0.021 0.000 0.907 53 Q HN 0.568 nan 8.270 nan 0.000 0.433 54 L N -0.360 120.857 121.223 -0.009 0.000 2.395 54 L HA 0.172 4.510 4.340 -0.003 0.000 0.218 54 L C 1.263 178.128 176.870 -0.009 0.000 1.130 54 L CA 0.577 55.414 54.840 -0.006 0.000 0.826 54 L CB -0.388 41.673 42.059 0.003 0.000 0.941 54 L HN 0.693 nan 8.230 nan 0.000 0.451 55 G N 0.289 109.080 108.800 -0.014 0.000 2.141 55 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.231 55 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.231 55 G C 0.221 175.118 174.900 -0.006 0.000 0.984 55 G CA 0.162 45.254 45.100 -0.014 0.000 0.660 55 G HN 0.252 nan 8.290 nan 0.000 0.525 56 V N -3.186 116.728 119.914 0.001 0.000 3.234 56 V HA 0.960 5.078 4.120 -0.003 0.000 0.317 56 V C 0.631 176.734 176.094 0.014 0.000 1.147 56 V CA -1.671 60.635 62.300 0.011 0.000 1.037 56 V CB 1.188 33.024 31.823 0.022 0.000 1.148 56 V HN 0.306 nan 8.190 nan 0.000 0.455 57 R N 0.178 120.692 120.500 0.023 0.000 2.560 57 R HA 0.382 4.720 4.340 -0.003 0.000 0.270 57 R C -0.288 176.034 176.300 0.036 0.000 1.074 57 R CA -0.296 55.819 56.100 0.027 0.000 1.140 57 R CB 0.212 30.530 30.300 0.030 0.000 1.073 57 R HN 0.855 nan 8.270 nan 0.000 0.527 58 D N 0.672 121.092 120.400 0.034 0.000 2.845 58 D HA 0.035 4.673 4.640 -0.003 0.000 0.235 58 D C -0.643 175.685 176.300 0.046 0.000 1.158 58 D CA 0.029 54.050 54.000 0.036 0.000 0.990 58 D CB -0.208 40.610 40.800 0.029 0.000 1.094 58 D HN 0.488 nan 8.370 nan 0.000 0.486 59 S N 0.485 116.224 115.700 0.065 0.000 2.701 59 S HA 0.169 4.637 4.470 -0.003 0.000 0.228 59 S C 0.005 174.689 174.600 0.141 0.000 0.948 59 S CA -0.878 57.377 58.200 0.093 0.000 1.129 59 S CB -1.082 62.171 63.200 0.087 0.000 1.352 59 S HN 0.372 nan 8.310 nan 0.000 0.446 60 N N 1.547 120.323 118.700 0.127 0.000 2.705 60 N HA -0.179 4.559 4.740 -0.003 0.000 0.255 60 N C 0.723 176.365 175.510 0.220 0.000 1.008 60 N CA 0.882 54.061 53.050 0.215 0.000 0.742 60 N CB -0.434 38.212 38.487 0.264 0.000 0.906 60 N HN 0.729 nan 8.380 nan 0.000 0.541 61 E N 0.245 120.536 120.200 0.151 0.000 2.075 61 E HA 0.083 4.431 4.350 -0.003 0.000 0.190 61 E C 1.049 177.714 176.600 0.107 0.000 0.969 61 E CA 0.596 57.063 56.400 0.112 0.000 0.815 61 E CB 0.205 29.948 29.700 0.073 0.000 0.776 61 E HN 0.499 nan 8.360 nan 0.000 0.457 62 A N 1.918 124.802 122.820 0.106 0.000 2.407 62 A HA 0.212 4.530 4.320 -0.003 0.000 0.248 62 A C 0.473 178.122 177.584 0.109 0.000 1.082 62 A CA -0.189 51.893 52.037 0.076 0.000 0.785 62 A CB 0.355 19.390 19.000 0.060 0.000 1.020 62 A HN 0.199 nan 8.150 nan 0.000 0.489 63 S N 2.398 118.115 115.700 0.028 0.000 2.614 63 S HA 0.174 4.642 4.470 -0.003 0.000 0.265 63 S C 1.130 175.653 174.600 -0.128 0.000 1.303 63 S CA 0.039 58.232 58.200 -0.013 0.000 1.000 63 S CB 0.326 63.441 63.200 -0.141 0.000 0.935 63 S HN 1.147 nan 8.310 nan 0.000 0.551 64 W N 1.093 122.157 121.300 -0.393 0.000 2.392 64 W HA -0.110 4.548 4.660 -0.003 0.000 0.279 64 W C 1.365 177.662 176.519 -0.371 0.000 1.225 64 W CA 1.527 58.405 57.345 -0.778 0.000 1.233 64 W CB -2.057 26.689 29.460 -1.190 0.000 1.122 64 W HN 0.813 nan 8.180 nan 0.000 0.561 65 T N -0.869 113.149 114.554 -0.893 0.000 2.942 65 T HA -0.135 4.213 4.350 -0.003 0.000 0.265 65 T C 1.767 176.269 174.700 -0.331 0.000 1.062 65 T CA 1.416 63.062 62.100 -0.757 0.000 1.139 65 T CB -0.594 67.708 68.868 -0.943 0.000 0.883 65 T HN 0.263 nan 8.240 nan 0.000 0.468 66 Q N 0.491 120.142 119.800 -0.248 0.000 2.119 66 Q HA 0.017 4.355 4.340 -0.003 0.000 0.201 66 Q C 2.527 178.494 176.000 -0.054 0.000 0.972 66 Q CA 1.076 56.811 55.803 -0.113 0.000 0.847 66 Q CB -0.294 28.398 28.738 -0.076 0.000 0.903 66 Q HN 0.415 nan 8.270 nan 0.000 0.433 67 V N -0.045 119.835 119.914 -0.056 0.000 2.358 67 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 67 V C 2.160 178.260 176.094 0.010 0.000 1.047 67 V CA 1.267 63.567 62.300 0.000 0.000 1.035 67 V CB -0.301 31.538 31.823 0.027 0.000 0.658 67 V HN 0.179 nan 8.190 nan 0.000 0.452 68 V N 0.064 119.975 119.914 -0.006 0.000 2.407 68 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 68 V C 2.437 178.536 176.094 0.009 0.000 1.055 68 V CA 2.376 64.689 62.300 0.023 0.000 1.049 68 V CB -0.558 31.294 31.823 0.049 0.000 0.662 68 V HN 0.674 nan 8.190 nan 0.000 0.455 69 E N 0.016 120.211 120.200 -0.007 0.000 2.077 69 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 69 E C 2.170 178.874 176.600 0.174 0.000 0.989 69 E CA 1.552 57.978 56.400 0.044 0.000 0.800 69 E CB -0.080 29.654 29.700 0.057 0.000 0.746 69 E HN 0.380 nan 8.360 nan 0.000 0.452 70 V N 1.191 121.189 119.914 0.141 0.000 2.287 70 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 70 V C 2.375 178.561 176.094 0.154 0.000 1.053 70 V CA 1.318 63.714 62.300 0.161 0.000 1.027 70 V CB -0.428 31.439 31.823 0.073 0.000 0.646 70 V HN 0.431 nan 8.190 nan 0.000 0.447 71 L N -0.165 121.110 121.223 0.087 0.000 2.131 71 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 71 L C 2.476 179.382 176.870 0.059 0.000 1.092 71 L CA 2.014 56.891 54.840 0.062 0.000 0.759 71 L CB -1.137 40.947 42.059 0.042 0.000 0.903 71 L HN 0.563 nan 8.230 nan 0.000 0.435 72 E N -0.099 120.122 120.200 0.035 0.000 2.051 72 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 72 E C 2.261 178.823 176.600 -0.063 0.000 0.991 72 E CA 1.345 57.710 56.400 -0.058 0.000 0.799 72 E CB -0.112 29.481 29.700 -0.178 0.000 0.748 72 E HN 0.325 nan 8.360 nan 0.000 0.449 73 F N 0.458 120.404 119.950 -0.006 0.000 2.171 73 F HA -0.154 4.371 4.527 -0.003 0.000 0.300 73 F C 2.428 178.225 175.800 -0.005 0.000 1.090 73 F CA 1.230 59.226 58.000 -0.006 0.000 1.293 73 F CB -0.234 38.761 39.000 -0.009 0.000 1.013 73 F HN 0.074 nan 8.300 nan 0.000 0.486 74 M N -1.098 118.607 119.600 0.175 0.000 2.086 74 M HA -0.233 4.245 4.480 -0.003 0.000 0.261 74 M C 2.535 178.874 176.300 0.066 0.000 1.067 74 M CA 1.906 57.260 55.300 0.090 0.000 1.116 74 M CB -0.692 31.940 32.600 0.052 0.000 1.348 74 M HN 0.118 nan 8.290 nan 0.000 0.407 75 S N 0.253 115.985 115.700 0.052 0.000 2.368 75 S HA -0.171 4.297 4.470 -0.003 0.000 0.225 75 S C 1.411 176.031 174.600 0.033 0.000 1.030 75 S CA 1.602 59.825 58.200 0.039 0.000 0.999 75 S CB -0.349 62.870 63.200 0.030 0.000 0.844 75 S HN 0.371 nan 8.310 nan 0.000 0.459 76 D N 1.324 121.737 120.400 0.022 0.000 2.178 76 D HA 0.017 4.655 4.640 -0.003 0.000 0.201 76 D C 1.771 178.098 176.300 0.045 0.000 0.980 76 D CA 1.270 55.279 54.000 0.016 0.000 0.842 76 D CB -0.392 40.401 40.800 -0.011 0.000 0.948 76 D HN 0.505 nan 8.370 nan 0.000 0.472 77 A N -0.087 122.773 122.820 0.066 0.000 2.251 77 A HA 0.260 4.578 4.320 -0.003 0.000 0.209 77 A C 0.574 178.190 177.584 0.055 0.000 1.187 77 A CA 0.062 52.138 52.037 0.066 0.000 0.823 77 A CB -0.003 19.043 19.000 0.076 0.000 0.846 77 A HN 0.182 nan 8.150 nan 0.000 0.486 78 S N -1.687 114.044 115.700 0.052 0.000 2.564 78 S HA 0.535 5.003 4.470 -0.003 0.000 0.274 78 S C -0.698 173.933 174.600 0.052 0.000 1.124 78 S CA -0.647 57.586 58.200 0.054 0.000 0.869 78 S CB 1.641 64.875 63.200 0.057 0.000 1.105 78 S HN 0.096 nan 8.310 nan 0.000 0.472 79 D N 0.524 120.958 120.400 0.055 0.000 2.389 79 D HA 0.154 4.792 4.640 -0.003 0.000 0.206 79 D C 0.908 177.242 176.300 0.057 0.000 1.055 79 D CA 0.503 54.534 54.000 0.052 0.000 0.856 79 D CB 0.876 41.706 40.800 0.049 0.000 0.957 79 D HN 0.553 nan 8.370 nan 0.000 0.509 80 V N -0.544 119.411 119.914 0.068 0.000 2.837 80 V HA 0.525 4.643 4.120 -0.003 0.000 0.310 80 V C -2.553 173.581 176.094 0.068 0.000 1.059 80 V CA -2.080 60.265 62.300 0.075 0.000 1.004 80 V CB 1.455 33.339 31.823 0.102 0.000 1.045 80 V HN -0.209 nan 8.190 nan 0.000 0.465 81 P HA 0.347 nan 4.420 nan 0.000 0.269 81 P C -0.789 176.542 177.300 0.052 0.000 1.209 81 P CA 0.098 63.227 63.100 0.047 0.000 0.776 81 P CB 0.871 32.589 31.700 0.030 0.000 0.876 82 I N 2.672 123.265 120.570 0.038 0.000 2.433 82 I HA 0.261 4.429 4.170 -0.003 0.000 0.292 82 I C 0.026 176.153 176.117 0.015 0.000 1.001 82 I CA -1.090 60.232 61.300 0.038 0.000 1.119 82 I CB 1.830 39.847 38.000 0.028 0.000 1.289 82 I HN 0.178 nan 8.210 nan 0.000 0.438 83 L N 7.910 129.162 121.223 0.048 0.000 2.280 83 L HA 0.512 4.850 4.340 -0.003 0.000 0.287 83 L C -0.987 175.855 176.870 -0.047 0.000 1.023 83 L CA -0.421 54.445 54.840 0.044 0.000 0.819 83 L CB 1.263 43.432 42.059 0.183 0.000 1.212 83 L HN 0.497 nan 8.230 nan 0.000 0.420 84 L N 4.675 125.845 121.223 -0.088 0.000 2.312 84 L HA 0.422 4.760 4.340 -0.003 0.000 0.281 84 L C -0.254 176.468 176.870 -0.247 0.000 1.070 84 L CA 0.197 54.923 54.840 -0.191 0.000 0.805 84 L CB 0.913 42.942 42.059 -0.051 0.000 1.174 84 L HN 0.665 nan 8.230 nan 0.000 0.434 85 D N 4.361 124.466 120.400 -0.491 0.000 2.374 85 D HA 0.236 4.874 4.640 -0.003 0.000 0.240 85 D C 0.077 176.305 176.300 -0.120 0.000 1.229 85 D CA 0.128 53.926 54.000 -0.337 0.000 0.895 85 D CB 1.380 41.893 40.800 -0.479 0.000 1.046 85 D HN 0.727 nan 8.370 nan 0.000 0.498 86 A N 4.283 127.092 122.820 -0.019 0.000 2.532 86 A HA 0.170 4.488 4.320 -0.003 0.000 0.273 86 A C 0.885 178.417 177.584 -0.086 0.000 1.342 86 A CA -0.286 51.788 52.037 0.061 0.000 0.929 86 A CB -0.024 19.045 19.000 0.115 0.000 1.051 86 A HN 0.667 nan 8.150 nan 0.000 0.521 87 D N -0.389 119.925 120.400 -0.144 0.000 3.771 87 D HA -0.243 4.395 4.640 -0.003 0.000 0.145 87 D C 1.146 177.309 176.300 -0.227 0.000 0.892 87 D CA 2.801 56.643 54.000 -0.263 0.000 1.080 87 D CB -1.186 39.277 40.800 -0.561 0.000 0.498 87 D HN 0.682 nan 8.370 nan 0.000 0.499 88 T N -2.095 112.223 114.554 -0.394 0.000 3.176 88 T HA 0.499 4.847 4.350 -0.003 0.000 0.263 88 T C 1.241 175.844 174.700 -0.162 0.000 1.021 88 T CA 1.037 63.021 62.100 -0.193 0.000 0.905 88 T CB 0.464 69.218 68.868 -0.190 0.000 1.057 88 T HN 1.248 nan 8.240 nan 0.000 0.558 89 G N 1.142 109.814 108.800 -0.214 0.000 2.175 89 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.244 89 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.244 89 G C 0.326 175.207 174.900 -0.033 0.000 0.982 89 G CA -0.168 44.888 45.100 -0.074 0.000 0.641 89 G HN 0.624 nan 8.290 nan 0.000 0.527 90 Y N -1.645 118.452 120.300 -0.337 0.000 3.929 90 Y HA -0.005 4.543 4.550 -0.004 0.000 0.225 90 Y C 1.677 177.570 175.900 -0.013 0.000 1.200 90 Y CA 2.043 59.986 58.100 -0.263 0.000 1.791 90 Y CB -1.385 36.973 38.460 -0.169 0.000 1.561 90 Y HN 1.972 nan 8.280 nan 0.000 0.657 91 G N -0.907 107.968 108.800 0.126 0.000 2.334 91 G HA2 0.213 4.171 3.960 -0.003 0.000 0.249 91 G HA3 0.213 4.171 3.960 -0.003 0.000 0.249 91 G C -0.585 174.374 174.900 0.098 0.000 1.327 91 G CA -0.472 44.745 45.100 0.196 0.000 0.979 91 G HN 0.542 nan 8.290 nan 0.000 0.471 92 N N -0.217 118.497 118.700 0.024 0.000 2.443 92 N HA 0.508 5.246 4.740 -0.003 0.000 0.294 92 N C 1.663 177.134 175.510 -0.066 0.000 1.289 92 N CA 0.197 53.269 53.050 0.037 0.000 0.966 92 N CB -0.384 38.152 38.487 0.081 0.000 1.122 92 N HN 1.001 nan 8.380 nan 0.000 0.569 93 F N -0.921 119.008 119.950 -0.036 0.000 2.192 93 F HA -0.096 4.429 4.527 -0.003 0.000 0.301 93 F C 1.754 177.506 175.800 -0.081 0.000 1.079 93 F CA 1.625 59.581 58.000 -0.073 0.000 1.303 93 F CB -1.001 37.957 39.000 -0.070 0.000 1.024 93 F HN 0.460 nan 8.300 nan 0.000 0.494 94 N N 0.810 118.628 118.700 -1.469 0.000 2.216 94 N HA -0.161 4.577 4.740 -0.003 0.000 0.183 94 N C 1.225 176.440 175.510 -0.490 0.000 1.017 94 N CA 1.725 54.168 53.050 -1.012 0.000 0.861 94 N CB -0.512 37.369 38.487 -1.009 0.000 0.986 94 N HN 0.518 nan 8.380 nan 0.000 0.428 95 N N -0.260 118.197 118.700 -0.406 0.000 2.188 95 N HA -0.005 4.733 4.740 -0.003 0.000 0.184 95 N C 1.618 176.893 175.510 -0.391 0.000 1.018 95 N CA 1.111 53.941 53.050 -0.366 0.000 0.858 95 N CB -0.151 38.190 38.487 -0.244 0.000 0.989 95 N HN 0.284 nan 8.380 nan 0.000 0.426 96 A N 2.090 124.750 122.820 -0.266 0.000 1.877 96 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 96 A C 2.106 179.569 177.584 -0.202 0.000 1.186 96 A CA 1.519 53.439 52.037 -0.193 0.000 0.620 96 A CB -0.545 18.388 19.000 -0.112 0.000 0.822 96 A HN 0.418 nan 8.150 nan 0.000 0.443 97 R N -0.674 119.716 120.500 -0.183 0.000 2.148 97 R HA -0.017 4.321 4.340 -0.003 0.000 0.227 97 R C 2.227 178.403 176.300 -0.206 0.000 1.103 97 R CA 1.281 57.289 56.100 -0.153 0.000 0.983 97 R CB -0.437 29.817 30.300 -0.076 0.000 0.874 97 R HN 0.479 nan 8.270 nan 0.000 0.451 98 R N 0.887 121.223 120.500 -0.273 0.000 2.092 98 R HA -0.093 4.245 4.340 -0.003 0.000 0.231 98 R C 2.220 178.304 176.300 -0.360 0.000 1.119 98 R CA 1.140 57.070 56.100 -0.283 0.000 0.970 98 R CB -0.230 29.878 30.300 -0.320 0.000 0.864 98 R HN 0.307 nan 8.270 nan 0.000 0.440 99 L N 0.629 121.541 121.223 -0.519 0.000 2.017 99 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 99 L C 2.039 178.786 176.870 -0.205 0.000 1.073 99 L CA 1.585 56.154 54.840 -0.452 0.000 0.745 99 L CB -0.506 41.299 42.059 -0.424 0.000 0.894 99 L HN -0.021 nan 8.230 nan 0.000 0.432 100 V N 0.063 119.851 119.914 -0.210 0.000 2.332 100 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 100 V C 2.890 178.737 176.094 -0.412 0.000 1.055 100 V CA 1.777 63.903 62.300 -0.290 0.000 1.038 100 V CB -0.812 30.854 31.823 -0.262 0.000 0.651 100 V HN 0.450 nan 8.190 nan 0.000 0.450 101 R N 0.156 120.489 120.500 -0.279 0.000 2.081 101 R HA -0.079 4.258 4.340 -0.003 0.000 0.235 101 R C 2.276 178.487 176.300 -0.149 0.000 1.131 101 R CA 1.111 57.077 56.100 -0.223 0.000 0.960 101 R CB -0.522 29.692 30.300 -0.142 0.000 0.856 101 R HN 0.413 nan 8.270 nan 0.000 0.436 102 K N 0.698 121.052 120.400 -0.076 0.000 2.097 102 K HA -0.016 4.302 4.320 -0.003 0.000 0.205 102 K C 2.258 178.856 176.600 -0.003 0.000 1.050 102 K CA 0.780 57.075 56.287 0.013 0.000 0.938 102 K CB -0.392 32.211 32.500 0.171 0.000 0.718 102 K HN 0.208 nan 8.250 nan 0.000 0.442 103 L N 0.942 122.150 121.223 -0.025 0.000 2.017 103 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 103 L C 2.380 179.263 176.870 0.021 0.000 1.073 103 L CA 1.289 56.151 54.840 0.037 0.000 0.745 103 L CB -0.387 41.748 42.059 0.127 0.000 0.894 103 L HN 0.248 nan 8.230 nan 0.000 0.432 104 E N 0.142 120.239 120.200 -0.172 0.000 2.058 104 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 104 E C 1.749 178.331 176.600 -0.031 0.000 0.997 104 E CA 1.595 57.913 56.400 -0.136 0.000 0.801 104 E CB -0.104 29.411 29.700 -0.308 0.000 0.746 104 E HN 0.467 nan 8.360 nan 0.000 0.450 105 D N -0.016 120.353 120.400 -0.052 0.000 2.218 105 D HA -0.123 4.515 4.640 -0.003 0.000 0.204 105 D C 1.776 178.068 176.300 -0.013 0.000 0.976 105 D CA 0.841 54.823 54.000 -0.029 0.000 0.853 105 D CB -0.052 40.728 40.800 -0.033 0.000 0.939 105 D HN -0.077 nan 8.370 nan 0.000 0.481 106 R N -0.756 119.743 120.500 -0.001 0.000 2.297 106 R HA 0.234 4.572 4.340 -0.003 0.000 0.197 106 R C 1.399 177.710 176.300 0.019 0.000 0.943 106 R CA 0.620 56.718 56.100 -0.002 0.000 1.038 106 R CB -0.080 30.222 30.300 0.003 0.000 0.957 106 R HN 0.213 nan 8.270 nan 0.000 0.484 107 G N -0.897 107.931 108.800 0.048 0.000 2.176 107 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.232 107 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.232 107 G C 0.008 174.967 174.900 0.100 0.000 0.986 107 G CA 0.085 45.224 45.100 0.065 0.000 0.643 107 G HN 0.137 nan 8.290 nan 0.000 0.522 108 V N 0.903 120.898 119.914 0.134 0.000 2.740 108 V HA 0.464 4.582 4.120 -0.003 0.000 0.303 108 V C 1.699 177.933 176.094 0.234 0.000 1.054 108 V CA 1.036 63.433 62.300 0.161 0.000 1.106 108 V CB 1.385 33.319 31.823 0.185 0.000 0.957 108 V HN 0.883 nan 8.190 nan 0.000 0.486 109 A N 3.241 126.101 122.820 0.068 0.000 2.095 109 A HA 0.601 4.919 4.320 -0.003 0.000 0.212 109 A C 0.981 178.204 177.584 -0.600 0.000 1.162 109 A CA 0.907 52.894 52.037 -0.083 0.000 0.753 109 A CB 0.009 18.975 19.000 -0.056 0.000 0.840 109 A HN 1.176 nan 8.150 nan 0.000 0.468 110 G N -2.572 105.843 108.800 -0.642 0.000 2.576 110 G HA2 0.630 4.588 3.960 -0.003 0.000 0.290 110 G HA3 0.630 4.588 3.960 -0.003 0.000 0.290 110 G C -1.391 173.280 174.900 -0.382 0.000 1.442 110 G CA 0.098 44.590 45.100 -1.013 0.000 0.792 110 G HN 0.997 nan 8.290 nan 0.000 0.491 111 A N -1.033 121.668 122.820 -0.197 0.000 2.393 111 A HA 0.674 4.992 4.320 -0.003 0.000 0.306 111 A C -0.706 176.911 177.584 0.054 0.000 1.050 111 A CA -0.439 51.632 52.037 0.056 0.000 0.724 111 A CB 1.461 20.598 19.000 0.229 0.000 1.248 111 A HN 1.822 nan 8.150 nan 0.000 0.424 112 C N 4.000 123.348 119.300 0.079 0.000 2.281 112 C HA 0.765 5.223 4.460 -0.003 0.000 0.325 112 C C -1.026 174.029 174.990 0.108 0.000 1.282 112 C CA -0.497 58.596 59.018 0.124 0.000 1.640 112 C CB -0.771 27.114 27.740 0.242 0.000 2.288 112 C HN 0.738 nan 8.230 nan 0.000 0.507 113 L N 6.019 127.323 121.223 0.136 0.000 2.329 113 L HA 0.596 4.934 4.340 -0.003 0.000 0.279 113 L C 0.148 177.184 176.870 0.276 0.000 1.014 113 L CA 0.141 55.094 54.840 0.188 0.000 0.814 113 L CB 1.872 44.039 42.059 0.181 0.000 1.257 113 L HN 0.787 nan 8.230 nan 0.000 0.424 114 E N 0.370 120.632 120.200 0.105 0.000 2.207 114 E HA 0.415 4.763 4.350 -0.003 0.000 0.270 114 E C -1.020 175.212 176.600 -0.612 0.000 0.927 114 E CA -0.712 55.596 56.400 -0.155 0.000 0.799 114 E CB 1.677 31.324 29.700 -0.088 0.000 1.172 114 E HN 0.519 nan 8.360 nan 0.000 0.404 115 D N 2.430 122.271 120.400 -0.932 0.000 3.060 115 D HA 0.103 4.741 4.640 -0.003 0.000 0.245 115 D C -0.400 175.665 176.300 -0.393 0.000 1.274 115 D CA -0.303 53.037 54.000 -1.101 0.000 0.864 115 D CB 0.015 40.156 40.800 -1.099 0.000 1.073 115 D HN 0.188 nan 8.370 nan 0.000 0.473 116 K N 0.237 120.503 120.400 -0.224 0.000 2.095 116 K HA 0.405 4.723 4.320 -0.003 0.000 0.252 116 K C 0.367 176.975 176.600 0.013 0.000 0.977 116 K CA -0.989 55.262 56.287 -0.060 0.000 0.900 116 K CB 2.032 34.527 32.500 -0.009 0.000 1.060 116 K HN 0.134 nan 8.250 nan 0.000 0.449 117 L N 2.012 123.271 121.223 0.059 0.000 2.426 117 L HA 0.238 4.576 4.340 -0.003 0.000 0.271 117 L C -0.328 176.645 176.870 0.172 0.000 1.169 117 L CA -0.113 54.784 54.840 0.094 0.000 0.836 117 L CB 0.078 42.179 42.059 0.069 0.000 1.112 117 L HN 0.470 nan 8.230 nan 0.000 0.465 118 F N 5.261 125.210 119.950 -0.003 0.000 2.557 118 F HA 0.645 5.170 4.527 -0.003 0.000 0.316 118 F C -2.216 173.585 175.800 0.002 0.000 1.141 118 F CA -1.439 56.554 58.000 -0.011 0.000 0.922 118 F CB 1.173 40.154 39.000 -0.031 0.000 1.194 118 F HN 0.274 nan 8.300 nan 0.000 0.443 119 P HA 0.387 nan 4.420 nan 0.000 0.314 119 P C -1.534 175.673 177.300 -0.156 0.000 1.306 119 P CA -0.783 61.993 63.100 -0.540 0.000 0.782 119 P CB 1.051 32.300 31.700 -0.752 0.000 1.337 120 K N -0.596 119.765 120.400 -0.064 0.000 2.484 120 K HA 0.130 4.448 4.320 -0.003 0.000 0.280 120 K C 0.565 177.132 176.600 -0.056 0.000 1.013 120 K CA 0.773 57.043 56.287 -0.027 0.000 1.029 120 K CB -0.135 32.358 32.500 -0.012 0.000 0.902 120 K HN 0.329 nan 8.250 nan 0.000 0.481 121 T N 2.484 117.016 114.554 -0.036 0.000 2.955 121 T HA 0.077 4.425 4.350 -0.003 0.000 0.251 121 T C -0.672 174.011 174.700 -0.029 0.000 1.002 121 T CA -0.085 61.993 62.100 -0.038 0.000 0.970 121 T CB -0.169 68.682 68.868 -0.028 0.000 1.091 121 T HN 0.852 nan 8.240 nan 0.000 0.495 122 N N -0.011 118.672 118.700 -0.027 0.000 2.396 122 N HA 0.372 5.110 4.740 -0.003 0.000 0.275 122 N C -0.360 175.114 175.510 -0.060 0.000 1.218 122 N CA -0.768 52.263 53.050 -0.032 0.000 0.812 122 N CB 1.288 39.767 38.487 -0.014 0.000 1.592 122 N HN -0.082 nan 8.380 nan 0.000 0.480 123 S N -0.089 115.564 115.700 -0.078 0.000 2.537 123 S HA 0.242 4.710 4.470 -0.003 0.000 0.246 123 S C -0.267 174.244 174.600 -0.149 0.000 1.036 123 S CA -0.628 57.482 58.200 -0.150 0.000 1.041 123 S CB -0.609 62.514 63.200 -0.129 0.000 0.799 123 S HN 0.560 nan 8.310 nan 0.000 0.456 124 L N 2.626 123.806 121.223 -0.072 0.000 2.315 124 L HA 0.391 4.729 4.340 -0.003 0.000 0.283 124 L C -0.197 176.725 176.870 0.087 0.000 1.089 124 L CA 0.339 55.178 54.840 -0.002 0.000 0.833 124 L CB -0.342 41.730 42.059 0.021 0.000 1.170 124 L HN 0.442 nan 8.230 nan 0.000 0.442 125 H N 3.300 122.367 119.070 -0.004 0.000 2.412 125 H HA 0.153 4.707 4.556 -0.003 0.000 0.239 125 H C -0.324 174.996 175.328 -0.014 0.000 1.388 125 H CA -0.665 55.378 56.048 -0.008 0.000 1.148 125 H CB 0.427 30.186 29.762 -0.005 0.000 1.637 125 H HN 0.815 nan 8.280 nan 0.000 0.542 126 D N -0.356 120.097 120.400 0.089 0.000 1.992 126 D HA -0.014 4.624 4.640 -0.003 0.000 0.304 126 D C 1.770 178.063 176.300 -0.012 0.000 1.099 126 D CA 0.641 54.658 54.000 0.028 0.000 0.846 126 D CB -0.265 40.545 40.800 0.016 0.000 1.011 126 D HN 0.301 nan 8.370 nan 0.000 0.336 127 G N -2.104 106.677 108.800 -0.032 0.000 2.801 127 G HA2 0.098 4.056 3.960 -0.003 0.000 0.213 127 G HA3 0.098 4.056 3.960 -0.003 0.000 0.213 127 G C 0.567 175.411 174.900 -0.094 0.000 1.052 127 G CA -0.409 44.654 45.100 -0.063 0.000 0.868 127 G HN 0.137 nan 8.290 nan 0.000 0.589 128 R N 0.471 120.919 120.500 -0.086 0.000 2.905 128 R HA 0.416 4.754 4.340 -0.003 0.000 0.273 128 R C 0.476 176.647 176.300 -0.214 0.000 1.033 128 R CA 0.292 56.311 56.100 -0.135 0.000 1.182 128 R CB 0.358 30.609 30.300 -0.082 0.000 1.097 128 R HN 0.201 nan 8.270 nan 0.000 0.504 129 A N 1.673 124.254 122.820 -0.398 0.000 2.401 129 A HA 0.091 4.409 4.320 -0.003 0.000 0.259 129 A C -0.225 177.165 177.584 -0.323 0.000 1.103 129 A CA -0.335 51.303 52.037 -0.664 0.000 0.789 129 A CB 0.380 18.385 19.000 -1.658 0.000 1.035 129 A HN 0.617 nan 8.150 nan 0.000 0.491 130 Q N 3.015 122.745 119.800 -0.117 0.000 2.288 130 Q HA 0.256 4.594 4.340 -0.003 0.000 0.258 130 Q C -2.176 174.078 176.000 0.422 0.000 0.957 130 Q CA -1.712 54.174 55.803 0.138 0.000 0.919 130 Q CB 0.800 29.607 28.738 0.115 0.000 1.185 130 Q HN 0.548 nan 8.270 nan 0.000 0.408 131 P HA 0.011 nan 4.420 nan 0.000 0.268 131 P C -0.715 176.693 177.300 0.179 0.000 1.205 131 P CA 0.349 63.640 63.100 0.318 0.000 0.771 131 P CB 0.893 32.709 31.700 0.194 0.000 0.858 132 L N 1.303 122.563 121.223 0.062 0.000 2.299 132 L HA 0.671 5.009 4.340 -0.003 0.000 0.268 132 L C 0.957 177.814 176.870 -0.021 0.000 1.012 132 L CA -1.484 53.359 54.840 0.005 0.000 0.816 132 L CB 0.791 42.812 42.059 -0.062 0.000 1.355 132 L HN 0.327 nan 8.230 nan 0.000 0.457 133 A N 0.058 122.857 122.820 -0.035 0.000 2.466 133 A HA 0.080 4.398 4.320 -0.003 0.000 0.238 133 A C -0.395 177.197 177.584 0.013 0.000 1.074 133 A CA -0.123 51.916 52.037 0.004 0.000 0.774 133 A CB -0.050 18.955 19.000 0.007 0.000 1.015 133 A HN 0.742 nan 8.150 nan 0.000 0.498 134 D N 0.564 120.991 120.400 0.045 0.000 2.455 134 D HA 0.112 4.750 4.640 -0.003 0.000 0.241 134 D C 1.094 177.460 176.300 0.109 0.000 1.138 134 D CA 0.196 54.223 54.000 0.044 0.000 0.877 134 D CB 0.216 41.044 40.800 0.047 0.000 1.187 134 D HN 0.359 nan 8.370 nan 0.000 0.451 135 I N 2.351 122.981 120.570 0.100 0.000 2.226 135 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 135 I C 2.197 178.460 176.117 0.244 0.000 1.100 135 I CA 1.051 62.480 61.300 0.215 0.000 1.374 135 I CB -0.301 37.758 38.000 0.097 0.000 1.057 135 I HN 0.641 nan 8.210 nan 0.000 0.413 136 E N 1.101 121.379 120.200 0.130 0.000 2.072 136 E HA -0.281 4.067 4.350 -0.003 0.000 0.191 136 E C 2.156 178.810 176.600 0.089 0.000 0.985 136 E CA 1.233 57.691 56.400 0.097 0.000 0.801 136 E CB -0.007 29.722 29.700 0.048 0.000 0.750 136 E HN 0.466 nan 8.360 nan 0.000 0.452 137 E N -0.271 119.987 120.200 0.097 0.000 2.038 137 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 137 E C 1.928 178.589 176.600 0.103 0.000 1.000 137 E CA 1.171 57.624 56.400 0.089 0.000 0.803 137 E CB -0.276 29.487 29.700 0.106 0.000 0.750 137 E HN 0.307 nan 8.360 nan 0.000 0.448 138 F N 1.121 121.061 119.950 -0.017 0.000 2.186 138 F HA -0.032 4.492 4.527 -0.004 0.000 0.299 138 F C 2.178 177.879 175.800 -0.164 0.000 1.090 138 F CA 1.362 59.281 58.000 -0.135 0.000 1.307 138 F CB -0.465 38.368 39.000 -0.278 0.000 1.019 138 F HN 0.119 nan 8.300 nan 0.000 0.489 139 A N 0.242 123.080 122.820 0.030 0.000 1.933 139 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 139 A C 2.258 179.790 177.584 -0.086 0.000 1.175 139 A CA 1.761 53.819 52.037 0.035 0.000 0.628 139 A CB -1.108 18.014 19.000 0.204 0.000 0.814 139 A HN 0.460 nan 8.150 nan 0.000 0.444 140 L N -0.973 120.205 121.223 -0.074 0.000 2.217 140 L HA -0.127 4.211 4.340 -0.003 0.000 0.211 140 L C 2.527 179.315 176.870 -0.137 0.000 1.107 140 L CA 1.631 56.409 54.840 -0.104 0.000 0.783 140 L CB -0.308 41.685 42.059 -0.109 0.000 0.919 140 L HN 0.476 nan 8.230 nan 0.000 0.442 141 K N 0.660 120.953 120.400 -0.178 0.000 2.057 141 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 141 K C 2.092 178.545 176.600 -0.244 0.000 1.050 141 K CA 1.198 57.386 56.287 -0.163 0.000 0.935 141 K CB 0.085 32.435 32.500 -0.250 0.000 0.715 141 K HN 0.033 nan 8.250 nan 0.000 0.439 142 I N 2.085 122.409 120.570 -0.409 0.000 2.163 142 I HA -0.277 3.891 4.170 -0.003 0.000 0.243 142 I C 2.379 178.417 176.117 -0.132 0.000 1.085 142 I CA 1.571 62.688 61.300 -0.304 0.000 1.347 142 I CB -1.128 36.686 38.000 -0.311 0.000 1.044 142 I HN 0.345 nan 8.210 nan 0.000 0.408 143 K N 1.062 121.399 120.400 -0.105 0.000 2.057 143 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 143 K C 2.189 178.763 176.600 -0.043 0.000 1.049 143 K CA 1.633 57.887 56.287 -0.056 0.000 0.931 143 K CB -0.029 32.439 32.500 -0.054 0.000 0.714 143 K HN 0.250 nan 8.250 nan 0.000 0.440 144 A N 0.680 123.474 122.820 -0.043 0.000 1.933 144 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 144 A C 2.394 179.988 177.584 0.016 0.000 1.175 144 A CA 1.649 53.694 52.037 0.013 0.000 0.628 144 A CB -0.913 18.162 19.000 0.126 0.000 0.814 144 A HN 0.564 nan 8.150 nan 0.000 0.444 145 C N -0.551 118.741 119.300 -0.013 0.000 2.453 145 C HA -0.026 4.432 4.460 -0.003 0.000 0.277 145 C C 2.723 177.713 174.990 0.000 0.000 1.262 145 C CA 1.080 60.087 59.018 -0.019 0.000 1.718 145 C CB -0.667 27.059 27.740 -0.024 0.000 2.031 145 C HN 0.502 nan 8.230 nan 0.000 0.480 146 K N 1.126 121.532 120.400 0.009 0.000 2.057 146 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 146 K C 1.396 178.004 176.600 0.014 0.000 1.049 146 K CA 1.461 57.766 56.287 0.029 0.000 0.931 146 K CB -0.853 31.662 32.500 0.024 0.000 0.714 146 K HN 0.502 nan 8.250 nan 0.000 0.440 147 D N 0.357 120.758 120.400 0.001 0.000 2.218 147 D HA -0.054 4.584 4.640 -0.003 0.000 0.204 147 D C 1.602 177.898 176.300 -0.007 0.000 0.976 147 D CA 0.834 54.832 54.000 -0.002 0.000 0.853 147 D CB 0.038 40.834 40.800 -0.007 0.000 0.939 147 D HN 0.026 nan 8.370 nan 0.000 0.481 148 S N 0.156 115.848 115.700 -0.015 0.000 2.501 148 S HA 0.004 4.472 4.470 -0.003 0.000 0.220 148 S C 0.703 175.266 174.600 -0.061 0.000 0.997 148 S CA -0.066 58.113 58.200 -0.034 0.000 0.919 148 S CB 0.209 63.382 63.200 -0.044 0.000 0.778 148 S HN 0.321 nan 8.310 nan 0.000 0.523 149 Q N 1.297 121.063 119.800 -0.057 0.000 2.315 149 Q HA 0.037 4.375 4.340 -0.003 0.000 0.289 149 Q C 1.345 177.314 176.000 -0.051 0.000 1.044 149 Q CA 0.587 56.341 55.803 -0.081 0.000 0.920 149 Q CB 0.460 29.194 28.738 -0.007 0.000 1.214 149 Q HN 0.426 nan 8.270 nan 0.000 0.392 150 T N -2.364 112.149 114.554 -0.069 0.000 3.051 150 T HA -0.030 4.318 4.350 -0.003 0.000 0.255 150 T C 0.271 174.966 174.700 -0.009 0.000 1.085 150 T CA 0.188 62.265 62.100 -0.037 0.000 1.109 150 T CB 0.327 69.168 68.868 -0.046 0.000 0.921 150 T HN 0.457 nan 8.240 nan 0.000 0.488 151 D N 2.139 122.541 120.400 0.003 0.000 2.392 151 D HA 0.363 5.001 4.640 -0.003 0.000 0.228 151 D C -2.038 174.314 176.300 0.086 0.000 1.074 151 D CA -2.731 51.300 54.000 0.053 0.000 0.838 151 D CB 2.053 42.905 40.800 0.088 0.000 1.067 151 D HN -0.090 nan 8.370 nan 0.000 0.511 152 P HA -0.086 nan 4.420 nan 0.000 0.217 152 P C 0.320 177.673 177.300 0.088 0.000 1.148 152 P CA 0.917 64.057 63.100 0.067 0.000 0.828 152 P CB 0.392 32.119 31.700 0.045 0.000 0.783 153 D N -2.303 118.154 120.400 0.095 0.000 2.340 153 D HA 0.023 4.661 4.640 -0.003 0.000 0.220 153 D C 0.441 176.804 176.300 0.105 0.000 1.039 153 D CA -0.081 53.968 54.000 0.083 0.000 0.866 153 D CB -0.556 40.279 40.800 0.059 0.000 0.913 153 D HN 0.140 nan 8.370 nan 0.000 0.523 154 F N 1.564 121.523 119.950 0.015 0.000 2.602 154 F HA -0.019 4.506 4.527 -0.003 0.000 0.367 154 F C 0.248 176.059 175.800 0.018 0.000 1.126 154 F CA -0.454 57.555 58.000 0.015 0.000 1.321 154 F CB 0.407 39.411 39.000 0.008 0.000 1.094 154 F HN -0.096 nan 8.300 nan 0.000 0.594 155 C N 7.224 126.188 119.300 -0.560 0.000 2.355 155 C HA 0.546 5.004 4.460 -0.003 0.000 0.332 155 C C -0.252 174.579 174.990 -0.266 0.000 1.255 155 C CA -1.019 57.822 59.018 -0.294 0.000 1.792 155 C CB 0.508 28.112 27.740 -0.227 0.000 2.300 155 C HN 0.439 nan 8.230 nan 0.000 0.515 156 I N 3.879 124.426 120.570 -0.038 0.000 2.382 156 I HA 0.325 4.493 4.170 -0.003 0.000 0.285 156 I C -0.154 175.978 176.117 0.024 0.000 1.007 156 I CA -0.152 61.162 61.300 0.024 0.000 1.142 156 I CB 1.243 39.283 38.000 0.066 0.000 1.289 156 I HN 0.343 nan 8.210 nan 0.000 0.453 157 V N 5.675 125.608 119.914 0.032 0.000 2.427 157 V HA 0.610 4.728 4.120 -0.003 0.000 0.286 157 V C 0.562 176.716 176.094 0.100 0.000 1.034 157 V CA -0.703 61.632 62.300 0.057 0.000 0.893 157 V CB 1.634 33.487 31.823 0.050 0.000 0.982 157 V HN 0.827 nan 8.190 nan 0.000 0.452 158 A N 5.482 128.383 122.820 0.136 0.000 2.249 158 A HA 0.596 4.914 4.320 -0.003 0.000 0.314 158 A C 0.135 177.832 177.584 0.189 0.000 1.290 158 A CA -0.579 51.597 52.037 0.233 0.000 0.893 158 A CB 0.252 19.464 19.000 0.354 0.000 1.165 158 A HN 0.821 nan 8.150 nan 0.000 0.530 159 R N 3.352 123.940 120.500 0.145 0.000 2.202 159 R HA 0.450 4.788 4.340 -0.003 0.000 0.334 159 R C -1.279 175.035 176.300 0.024 0.000 1.036 159 R CA -0.228 55.903 56.100 0.051 0.000 0.878 159 R CB 0.606 30.935 30.300 0.048 0.000 1.067 159 R HN 0.447 nan 8.270 nan 0.000 0.457 160 V N 5.272 125.189 119.914 0.005 0.000 2.406 160 V HA 0.096 4.214 4.120 -0.003 0.000 0.272 160 V C 0.702 176.783 176.094 -0.021 0.000 1.043 160 V CA -0.169 62.124 62.300 -0.011 0.000 0.915 160 V CB 1.496 33.245 31.823 -0.123 0.000 0.988 160 V HN 0.830 nan 8.190 nan 0.000 0.466 161 E N 3.202 123.388 120.200 -0.023 0.000 2.463 161 E HA 0.143 4.491 4.350 -0.003 0.000 0.193 161 E C 1.876 178.515 176.600 0.064 0.000 1.041 161 E CA 0.539 56.956 56.400 0.028 0.000 0.879 161 E CB 0.618 30.326 29.700 0.015 0.000 0.997 161 E HN 0.809 nan 8.360 nan 0.000 0.478 162 A N 0.835 123.649 122.820 -0.010 0.000 1.873 162 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 162 A C 1.823 179.433 177.584 0.044 0.000 1.193 162 A CA 1.396 53.431 52.037 -0.004 0.000 0.629 162 A CB -0.756 18.093 19.000 -0.251 0.000 0.826 162 A HN 0.171 nan 8.150 nan 0.000 0.447 163 F N 0.011 119.995 119.950 0.056 0.000 2.134 163 F HA -0.130 4.395 4.527 -0.004 0.000 0.299 163 F C 2.265 178.064 175.800 -0.002 0.000 1.097 163 F CA 0.924 58.937 58.000 0.021 0.000 1.264 163 F CB -0.380 38.602 39.000 -0.030 0.000 1.001 163 F HN 0.114 nan 8.300 nan 0.000 0.479 164 I N 0.215 120.894 120.570 0.183 0.000 2.179 164 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 164 I C 2.513 178.666 176.117 0.060 0.000 1.088 164 I CA 1.586 62.934 61.300 0.080 0.000 1.357 164 I CB -1.903 36.139 38.000 0.069 0.000 1.051 164 I HN 0.072 nan 8.210 nan 0.000 0.409 165 A N -0.031 122.853 122.820 0.107 0.000 2.248 165 A HA 0.227 4.545 4.320 -0.003 0.000 0.210 165 A C 1.921 179.423 177.584 -0.138 0.000 1.174 165 A CA 1.079 53.170 52.037 0.090 0.000 0.750 165 A CB -0.854 18.334 19.000 0.313 0.000 0.780 165 A HN 0.671 nan 8.150 nan 0.000 0.478 166 G N -3.029 105.698 108.800 -0.123 0.000 2.175 166 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.244 166 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.244 166 G C 0.023 174.702 174.900 -0.367 0.000 0.982 166 G CA 0.136 45.075 45.100 -0.268 0.000 0.641 166 G HN 0.483 nan 8.290 nan 0.000 0.527 167 W N 0.122 121.392 121.300 -0.050 0.000 2.116 167 W HA 0.643 5.300 4.660 -0.003 0.000 0.374 167 W C 1.181 177.621 176.519 -0.133 0.000 1.445 167 W CA 0.238 57.530 57.345 -0.089 0.000 1.582 167 W CB 0.253 29.640 29.460 -0.122 0.000 1.263 167 W HN 0.362 nan 8.180 nan 0.000 0.683 168 G N -0.426 108.445 108.800 0.119 0.000 2.671 168 G HA2 0.317 4.275 3.960 -0.003 0.000 0.275 168 G HA3 0.317 4.275 3.960 -0.003 0.000 0.275 168 G C -0.038 174.717 174.900 -0.242 0.000 1.368 168 G CA -0.671 44.425 45.100 -0.008 0.000 1.044 168 G HN 0.532 nan 8.290 nan 0.000 0.543 169 L N -0.329 120.857 121.223 -0.061 0.000 2.079 169 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 169 L C 2.159 179.018 176.870 -0.017 0.000 1.081 169 L CA 2.266 57.107 54.840 0.002 0.000 0.752 169 L CB -0.488 41.712 42.059 0.235 0.000 0.896 169 L HN 0.479 nan 8.230 nan 0.000 0.433 170 D N -0.520 119.881 120.400 0.002 0.000 2.123 170 D HA -0.185 4.453 4.640 -0.003 0.000 0.196 170 D C 2.055 178.328 176.300 -0.044 0.000 0.992 170 D CA 1.144 55.146 54.000 0.003 0.000 0.833 170 D CB -0.038 40.770 40.800 0.014 0.000 0.954 170 D HN 0.430 nan 8.370 nan 0.000 0.455 171 E N 0.722 120.865 120.200 -0.096 0.000 2.072 171 E HA -0.060 4.288 4.350 -0.003 0.000 0.191 171 E C 2.123 178.602 176.600 -0.201 0.000 0.985 171 E CA 0.718 57.021 56.400 -0.161 0.000 0.801 171 E CB -0.225 29.369 29.700 -0.177 0.000 0.750 171 E HN 0.184 nan 8.360 nan 0.000 0.452 172 A N 1.167 123.818 122.820 -0.281 0.000 1.902 172 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 172 A C 2.263 179.824 177.584 -0.039 0.000 1.181 172 A CA 1.411 53.268 52.037 -0.300 0.000 0.623 172 A CB -0.653 17.992 19.000 -0.591 0.000 0.818 172 A HN 0.263 nan 8.150 nan 0.000 0.443 173 L N 0.031 121.339 121.223 0.141 0.000 1.994 173 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 173 L C 2.336 179.290 176.870 0.140 0.000 1.071 173 L CA 2.751 57.771 54.840 0.299 0.000 0.745 173 L CB -0.630 41.548 42.059 0.199 0.000 0.892 173 L HN 0.468 nan 8.230 nan 0.000 0.431 174 K N -0.890 119.519 120.400 0.015 0.000 2.044 174 K HA -0.220 4.098 4.320 -0.003 0.000 0.210 174 K C 2.253 178.766 176.600 -0.146 0.000 1.049 174 K CA 1.631 57.890 56.287 -0.046 0.000 0.927 174 K CB -0.096 32.358 32.500 -0.077 0.000 0.713 174 K HN 0.307 nan 8.250 nan 0.000 0.443 175 R N -0.006 120.337 120.500 -0.261 0.000 2.070 175 R HA -0.104 4.234 4.340 -0.003 0.000 0.233 175 R C 2.476 178.286 176.300 -0.817 0.000 1.137 175 R CA 1.284 57.012 56.100 -0.620 0.000 0.945 175 R CB -0.761 29.233 30.300 -0.510 0.000 0.845 175 R HN 0.301 nan 8.270 nan 0.000 0.430 176 A N 1.841 124.447 122.820 -0.357 0.000 1.892 176 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 176 A C 2.068 179.751 177.584 0.165 0.000 1.188 176 A CA 1.773 53.734 52.037 -0.128 0.000 0.631 176 A CB -0.488 18.453 19.000 -0.098 0.000 0.822 176 A HN 0.417 nan 8.150 nan 0.000 0.447 177 E N -0.397 119.962 120.200 0.265 0.000 2.077 177 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 177 E C 2.343 179.017 176.600 0.124 0.000 0.989 177 E CA 0.936 57.495 56.400 0.266 0.000 0.800 177 E CB -0.315 29.484 29.700 0.165 0.000 0.746 177 E HN 0.640 nan 8.360 nan 0.000 0.452 178 A N 0.974 123.794 122.820 0.001 0.000 1.877 178 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 178 A C 1.871 179.593 177.584 0.229 0.000 1.186 178 A CA 1.303 53.373 52.037 0.055 0.000 0.620 178 A CB -0.715 18.287 19.000 0.003 0.000 0.822 178 A HN 0.235 nan 8.150 nan 0.000 0.443 179 Y N -0.360 120.034 120.300 0.156 0.000 2.242 179 Y HA -0.082 4.466 4.550 -0.003 0.000 0.291 179 Y C 2.434 178.415 175.900 0.134 0.000 1.137 179 Y CA 1.232 59.419 58.100 0.144 0.000 1.181 179 Y CB -0.935 37.647 38.460 0.202 0.000 0.989 179 Y HN 0.372 nan 8.280 nan 0.000 0.527 180 R N 1.195 121.891 120.500 0.326 0.000 2.075 180 R HA -0.085 4.253 4.340 -0.003 0.000 0.232 180 R C 1.581 177.985 176.300 0.173 0.000 1.126 180 R CA 1.573 57.840 56.100 0.278 0.000 0.963 180 R CB -0.642 29.901 30.300 0.406 0.000 0.858 180 R HN 0.169 nan 8.270 nan 0.000 0.435 181 N N 0.459 119.247 118.700 0.146 0.000 2.309 181 N HA -0.078 4.660 4.740 -0.003 0.000 0.182 181 N C 1.178 176.736 175.510 0.080 0.000 1.018 181 N CA 1.387 54.489 53.050 0.087 0.000 0.876 181 N CB -0.259 38.267 38.487 0.066 0.000 0.972 181 N HN 0.384 nan 8.380 nan 0.000 0.434 182 A N -0.373 122.512 122.820 0.108 0.000 2.206 182 A HA 0.378 4.696 4.320 -0.003 0.000 0.211 182 A C 1.525 179.139 177.584 0.051 0.000 1.158 182 A CA 1.099 53.179 52.037 0.071 0.000 0.761 182 A CB -0.149 18.897 19.000 0.076 0.000 0.801 182 A HN 0.336 nan 8.150 nan 0.000 0.473 183 G N -2.488 106.356 108.800 0.074 0.000 2.205 183 G HA2 0.207 4.165 3.960 -0.003 0.000 0.180 183 G HA3 0.207 4.165 3.960 -0.003 0.000 0.180 183 G C 0.370 175.313 174.900 0.072 0.000 1.004 183 G CA -0.011 45.126 45.100 0.060 0.000 0.670 183 G HN 1.453 nan 8.290 nan 0.000 0.496 184 A N 0.598 123.479 122.820 0.100 0.000 2.540 184 A HA 0.449 4.767 4.320 -0.003 0.000 0.239 184 A C 1.205 178.852 177.584 0.105 0.000 1.061 184 A CA 1.015 53.115 52.037 0.105 0.000 0.758 184 A CB 0.207 19.305 19.000 0.163 0.000 0.991 184 A HN 0.283 nan 8.150 nan 0.000 0.502 185 D N 0.802 121.247 120.400 0.075 0.000 2.317 185 D HA 0.244 4.882 4.640 -0.003 0.000 0.211 185 D C 0.664 177.010 176.300 0.077 0.000 0.966 185 D CA 1.719 55.756 54.000 0.062 0.000 0.876 185 D CB 0.203 41.018 40.800 0.025 0.000 0.927 185 D HN 0.758 nan 8.370 nan 0.000 0.519 186 A N 0.121 122.993 122.820 0.088 0.000 2.586 186 A HA 0.485 4.803 4.320 -0.003 0.000 0.291 186 A C -1.746 175.887 177.584 0.082 0.000 1.062 186 A CA -0.641 51.449 52.037 0.088 0.000 0.666 186 A CB 1.237 20.256 19.000 0.031 0.000 1.281 186 A HN -0.064 nan 8.150 nan 0.000 0.421 187 I N 1.259 121.851 120.570 0.038 0.000 2.378 187 I HA 0.408 4.576 4.170 -0.003 0.000 0.291 187 I C -0.448 175.593 176.117 -0.127 0.000 0.992 187 I CA -0.418 60.855 61.300 -0.045 0.000 1.154 187 I CB 1.273 39.149 38.000 -0.207 0.000 1.315 187 I HN 0.668 nan 8.210 nan 0.000 0.448 188 L N 7.183 128.341 121.223 -0.109 0.000 2.265 188 L HA 0.454 4.792 4.340 -0.003 0.000 0.289 188 L C -0.576 176.182 176.870 -0.186 0.000 1.033 188 L CA -0.547 54.200 54.840 -0.156 0.000 0.814 188 L CB 1.038 43.024 42.059 -0.122 0.000 1.203 188 L HN 0.551 nan 8.230 nan 0.000 0.423 189 M N 5.641 125.099 119.600 -0.237 0.000 2.101 189 M HA 0.356 4.834 4.480 -0.003 0.000 0.340 189 M C -1.111 175.163 176.300 -0.043 0.000 1.057 189 M CA -0.043 55.110 55.300 -0.245 0.000 0.984 189 M CB 0.658 32.974 32.600 -0.474 0.000 1.560 189 M HN 0.543 nan 8.290 nan 0.000 0.435 190 H N 1.419 120.438 119.070 -0.085 0.000 2.710 190 H HA 0.797 5.351 4.556 -0.004 0.000 0.361 190 H C -1.326 174.012 175.328 0.017 0.000 1.175 190 H CA -0.766 55.266 56.048 -0.026 0.000 1.206 190 H CB 1.750 31.506 29.762 -0.010 0.000 1.750 190 H HN 0.682 nan 8.280 nan 0.000 0.553 191 S N 0.583 116.115 115.700 -0.279 0.000 2.618 191 S HA 0.262 4.730 4.470 -0.003 0.000 0.277 191 S C -0.257 174.131 174.600 -0.353 0.000 1.138 191 S CA -0.784 57.261 58.200 -0.258 0.000 0.844 191 S CB 1.807 64.860 63.200 -0.246 0.000 1.127 191 S HN 0.769 nan 8.310 nan 0.000 0.474 192 K N 0.627 120.923 120.400 -0.172 0.000 2.358 192 K HA 0.235 4.553 4.320 -0.003 0.000 0.197 192 K C -0.084 176.488 176.600 -0.047 0.000 1.025 192 K CA 0.054 56.271 56.287 -0.117 0.000 1.104 192 K CB 0.296 32.757 32.500 -0.066 0.000 0.855 192 K HN 0.364 nan 8.250 nan 0.000 0.531 193 K N 0.481 120.856 120.400 -0.042 0.000 2.154 193 K HA 0.231 4.549 4.320 -0.003 0.000 0.264 193 K C 0.465 177.118 176.600 0.088 0.000 1.008 193 K CA -0.217 56.067 56.287 -0.006 0.000 0.937 193 K CB 1.144 33.605 32.500 -0.065 0.000 1.002 193 K HN -0.050 nan 8.250 nan 0.000 0.469 194 A N 2.067 124.934 122.820 0.078 0.000 2.411 194 A HA 0.049 4.367 4.320 -0.003 0.000 0.251 194 A C -0.559 177.103 177.584 0.129 0.000 1.317 194 A CA 0.165 52.279 52.037 0.129 0.000 0.904 194 A CB -0.776 18.270 19.000 0.077 0.000 0.993 194 A HN 0.822 nan 8.150 nan 0.000 0.504 195 D N -2.991 117.453 120.400 0.073 0.000 2.596 195 D HA 0.428 5.066 4.640 -0.003 0.000 0.234 195 D C -2.726 173.422 176.300 -0.252 0.000 1.181 195 D CA -1.574 52.420 54.000 -0.010 0.000 0.856 195 D CB 1.280 42.057 40.800 -0.038 0.000 1.498 195 D HN -0.142 nan 8.370 nan 0.000 0.446 196 P HA -0.011 nan 4.420 nan 0.000 0.255 196 P C 0.853 177.969 177.300 -0.306 0.000 1.357 196 P CA 0.087 62.841 63.100 -0.577 0.000 0.839 196 P CB 0.107 31.655 31.700 -0.253 0.000 1.356 197 S N -0.083 115.486 115.700 -0.218 0.000 2.383 197 S HA -0.197 4.271 4.470 -0.003 0.000 0.229 197 S C 1.568 176.037 174.600 -0.219 0.000 1.030 197 S CA 1.351 59.459 58.200 -0.154 0.000 1.002 197 S CB -1.043 62.093 63.200 -0.106 0.000 0.829 197 S HN 0.070 nan 8.310 nan 0.000 0.467 198 D N 1.617 121.784 120.400 -0.389 0.000 2.144 198 D HA 0.001 4.639 4.640 -0.003 0.000 0.200 198 D C 2.056 178.061 176.300 -0.492 0.000 0.978 198 D CA 0.949 54.529 54.000 -0.701 0.000 0.833 198 D CB -0.211 39.784 40.800 -1.341 0.000 0.961 198 D HN 0.384 nan 8.370 nan 0.000 0.470 199 I N 1.504 121.862 120.570 -0.353 0.000 2.252 199 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 199 I C 2.193 178.292 176.117 -0.031 0.000 1.102 199 I CA 1.002 62.206 61.300 -0.160 0.000 1.385 199 I CB -1.168 36.716 38.000 -0.193 0.000 1.064 199 I HN 0.060 nan 8.210 nan 0.000 0.414 200 E N 1.377 121.541 120.200 -0.059 0.000 2.058 200 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 200 E C 2.370 178.990 176.600 0.033 0.000 0.997 200 E CA 1.540 57.940 56.400 0.001 0.000 0.801 200 E CB -0.214 29.503 29.700 0.028 0.000 0.746 200 E HN 0.495 nan 8.360 nan 0.000 0.450 201 A N 1.036 123.875 122.820 0.031 0.000 1.908 201 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 201 A C 2.015 179.691 177.584 0.153 0.000 1.181 201 A CA 1.289 53.379 52.037 0.089 0.000 0.627 201 A CB -0.733 18.333 19.000 0.111 0.000 0.818 201 A HN 0.325 nan 8.150 nan 0.000 0.445 202 F N 0.024 120.017 119.950 0.071 0.000 2.113 202 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 202 F C 2.233 178.093 175.800 0.100 0.000 1.103 202 F CA 1.841 59.910 58.000 0.115 0.000 1.248 202 F CB -0.197 38.861 39.000 0.096 0.000 0.999 202 F HN 0.083 nan 8.300 nan 0.000 0.475 203 M N 0.563 120.188 119.600 0.041 0.000 2.149 203 M HA -0.211 4.267 4.480 -0.003 0.000 0.261 203 M C 2.224 178.515 176.300 -0.015 0.000 1.064 203 M CA 1.585 56.888 55.300 0.004 0.000 1.102 203 M CB -1.454 31.182 32.600 0.061 0.000 1.369 203 M HN 0.213 nan 8.290 nan 0.000 0.408 204 K N 0.210 120.606 120.400 -0.007 0.000 2.026 204 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 204 K C 1.918 178.501 176.600 -0.029 0.000 1.048 204 K CA 1.679 57.964 56.287 -0.003 0.000 0.929 204 K CB -0.054 32.456 32.500 0.015 0.000 0.713 204 K HN 0.232 nan 8.250 nan 0.000 0.439 205 A N 0.782 123.568 122.820 -0.057 0.000 2.014 205 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 205 A C 1.952 179.481 177.584 -0.092 0.000 1.163 205 A CA 0.788 52.786 52.037 -0.065 0.000 0.652 205 A CB -0.978 18.002 19.000 -0.032 0.000 0.808 205 A HN 0.751 nan 8.150 nan 0.000 0.449 206 W N 0.546 121.545 121.300 -0.501 0.000 2.363 206 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 206 W C -0.169 176.206 176.519 -0.240 0.000 1.212 206 W CA 1.234 58.269 57.345 -0.518 0.000 1.260 206 W CB -0.072 28.937 29.460 -0.752 0.000 1.131 206 W HN 0.489 nan 8.180 nan 0.000 0.530 207 N N 0.957 119.587 118.700 -0.116 0.000 2.740 207 N HA -0.316 4.422 4.740 -0.003 0.000 0.248 207 N C -0.015 175.311 175.510 -0.307 0.000 1.062 207 N CA 1.698 54.636 53.050 -0.188 0.000 0.704 207 N CB -2.408 35.963 38.487 -0.194 0.000 0.968 207 N HN 0.579 nan 8.380 nan 0.000 0.547 208 N N -0.329 118.215 118.700 -0.261 0.000 2.716 208 N HA -0.292 4.446 4.740 -0.003 0.000 0.250 208 N C 0.625 175.845 175.510 -0.484 0.000 1.033 208 N CA 0.773 53.687 53.050 -0.227 0.000 0.727 208 N CB -0.316 38.125 38.487 -0.077 0.000 0.950 208 N HN 0.548 nan 8.380 nan 0.000 0.541 209 Q N -0.739 118.359 119.800 -1.170 0.000 2.436 209 Q HA 0.075 4.413 4.340 -0.003 0.000 0.209 209 Q C 1.114 176.850 176.000 -0.440 0.000 0.965 209 Q CA 1.026 56.264 55.803 -0.941 0.000 0.910 209 Q CB 0.421 28.302 28.738 -1.428 0.000 0.980 209 Q HN 0.581 nan 8.270 nan 0.000 0.491 210 G N 0.253 109.023 108.800 -0.050 0.000 2.466 210 G HA2 0.303 4.261 3.960 -0.003 0.000 0.291 210 G HA3 0.303 4.261 3.960 -0.003 0.000 0.291 210 G C -3.202 171.995 174.900 0.494 0.000 1.460 210 G CA -1.189 44.102 45.100 0.319 0.000 0.791 210 G HN -0.275 nan 8.290 nan 0.000 0.505 211 P HA 0.376 nan 4.420 nan 0.000 0.268 211 P C -0.419 176.980 177.300 0.164 0.000 1.205 211 P CA -0.191 63.019 63.100 0.183 0.000 0.771 211 P CB 1.224 32.978 31.700 0.090 0.000 0.858 212 V N 4.238 124.201 119.914 0.081 0.000 2.540 212 V HA 0.357 4.475 4.120 -0.003 0.000 0.302 212 V C 0.094 176.126 176.094 -0.105 0.000 1.035 212 V CA -0.650 61.631 62.300 -0.031 0.000 0.873 212 V CB 2.219 34.021 31.823 -0.035 0.000 0.992 212 V HN 0.209 nan 8.190 nan 0.000 0.428 213 V N 5.903 125.722 119.914 -0.158 0.000 2.581 213 V HA 0.649 4.767 4.120 -0.003 0.000 0.303 213 V C -0.152 175.776 176.094 -0.277 0.000 1.041 213 V CA -0.478 61.683 62.300 -0.232 0.000 0.907 213 V CB 1.768 33.454 31.823 -0.228 0.000 0.994 213 V HN 0.855 nan 8.190 nan 0.000 0.442 214 I N 1.282 121.639 120.570 -0.355 0.000 3.074 214 I HA 0.844 5.012 4.170 -0.003 0.000 0.310 214 I C -1.315 174.536 176.117 -0.442 0.000 1.153 214 I CA -1.071 60.028 61.300 -0.336 0.000 0.993 214 I CB 2.648 40.461 38.000 -0.313 0.000 1.237 214 I HN 0.253 nan 8.210 nan 0.000 0.443 215 V N 3.538 123.236 119.914 -0.360 0.000 2.340 215 V HA 0.363 4.481 4.120 -0.003 0.000 0.277 215 V C -1.933 173.960 176.094 -0.336 0.000 1.017 215 V CA -0.811 61.240 62.300 -0.414 0.000 0.820 215 V CB 1.250 32.734 31.823 -0.565 0.000 1.028 215 V HN 0.713 nan 8.190 nan 0.000 0.436 216 P HA 0.061 nan 4.420 nan 0.000 0.255 216 P C 1.180 178.258 177.300 -0.370 0.000 1.357 216 P CA 0.116 62.724 63.100 -0.820 0.000 0.839 216 P CB 0.243 31.756 31.700 -0.312 0.000 1.356 217 T N 0.444 114.946 114.554 -0.087 0.000 2.624 217 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 217 T C 1.768 176.567 174.700 0.166 0.000 1.041 217 T CA 1.526 63.705 62.100 0.132 0.000 1.159 217 T CB -0.273 68.670 68.868 0.124 0.000 0.863 217 T HN 0.297 nan 8.240 nan 0.000 0.434 218 K N 0.490 120.937 120.400 0.078 0.000 2.228 218 K HA -0.009 4.309 4.320 -0.003 0.000 0.202 218 K C 0.698 177.437 176.600 0.232 0.000 1.051 218 K CA 0.726 57.122 56.287 0.182 0.000 0.960 218 K CB 0.094 32.697 32.500 0.172 0.000 0.743 218 K HN 0.681 nan 8.250 nan 0.000 0.458 219 Y N -1.482 118.947 120.300 0.216 0.000 2.685 219 Y HA 0.161 4.709 4.550 -0.003 0.000 0.339 219 Y C 0.761 176.772 175.900 0.185 0.000 0.961 219 Y CA -1.436 56.743 58.100 0.132 0.000 1.330 219 Y CB -1.138 37.403 38.460 0.134 0.000 1.269 219 Y HN 0.021 nan 8.280 nan 0.000 0.566 220 Y N -0.292 120.086 120.300 0.129 0.000 2.483 220 Y HA 0.058 4.606 4.550 -0.003 0.000 0.291 220 Y C 1.246 177.244 175.900 0.164 0.000 1.143 220 Y CA 0.584 58.777 58.100 0.155 0.000 1.289 220 Y CB -0.144 38.382 38.460 0.110 0.000 0.983 220 Y HN 0.119 nan 8.280 nan 0.000 0.556 221 K N 0.360 120.562 120.400 -0.330 0.000 2.426 221 K HA 0.093 4.411 4.320 -0.003 0.000 0.193 221 K C 0.161 176.742 176.600 -0.031 0.000 1.028 221 K CA 0.301 56.462 56.287 -0.209 0.000 1.047 221 K CB 0.089 32.382 32.500 -0.344 0.000 0.821 221 K HN 0.166 nan 8.250 nan 0.000 0.513 222 T N 3.591 118.190 114.554 0.076 0.000 2.834 222 T HA 0.118 4.466 4.350 -0.003 0.000 0.298 222 T C -2.439 172.221 174.700 -0.065 0.000 0.966 222 T CA -1.158 60.972 62.100 0.049 0.000 1.141 222 T CB 0.887 69.891 68.868 0.227 0.000 0.905 222 T HN -0.057 nan 8.240 nan 0.000 0.535 223 P HA 0.109 nan 4.420 nan 0.000 0.265 223 P C 0.930 178.067 177.300 -0.272 0.000 1.193 223 P CA -0.033 63.000 63.100 -0.111 0.000 0.765 223 P CB 0.406 32.058 31.700 -0.080 0.000 0.823 224 T N 0.360 114.862 114.554 -0.087 0.000 2.833 224 T HA -0.139 4.209 4.350 -0.003 0.000 0.269 224 T C 1.139 175.844 174.700 0.008 0.000 1.054 224 T CA 1.354 63.462 62.100 0.014 0.000 1.135 224 T CB -0.524 68.573 68.868 0.381 0.000 0.869 224 T HN 0.463 nan 8.240 nan 0.000 0.466 225 D N 0.188 120.606 120.400 0.029 0.000 2.263 225 D HA -0.100 4.538 4.640 -0.003 0.000 0.208 225 D C 1.706 178.037 176.300 0.053 0.000 0.971 225 D CA 0.759 54.797 54.000 0.063 0.000 0.867 225 D CB -0.340 40.493 40.800 0.055 0.000 0.929 225 D HN 0.588 nan 8.370 nan 0.000 0.492 226 H N -0.722 118.240 119.070 -0.179 0.000 2.389 226 H HA -0.131 4.423 4.556 -0.004 0.000 0.299 226 H C 1.651 176.960 175.328 -0.032 0.000 1.081 226 H CA 0.827 56.780 56.048 -0.157 0.000 1.345 226 H CB 0.085 29.692 29.762 -0.259 0.000 1.393 226 H HN 0.047 nan 8.280 nan 0.000 0.520 227 F N 0.949 120.902 119.950 0.004 0.000 2.186 227 F HA -0.043 4.481 4.527 -0.004 0.000 0.299 227 F C 2.725 178.491 175.800 -0.058 0.000 1.090 227 F CA 0.737 58.689 58.000 -0.079 0.000 1.307 227 F CB -0.676 38.322 39.000 -0.004 0.000 1.019 227 F HN 0.053 nan 8.300 nan 0.000 0.489 228 R N 0.232 120.831 120.500 0.166 0.000 2.120 228 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 228 R C 1.619 177.959 176.300 0.066 0.000 1.123 228 R CA 1.439 57.599 56.100 0.099 0.000 0.975 228 R CB -0.474 29.887 30.300 0.102 0.000 0.866 228 R HN 0.219 nan 8.270 nan 0.000 0.446 229 D N 0.276 120.713 120.400 0.061 0.000 2.219 229 D HA -0.108 4.530 4.640 -0.003 0.000 0.205 229 D C 1.616 177.934 176.300 0.030 0.000 0.970 229 D CA 1.165 55.199 54.000 0.056 0.000 0.851 229 D CB 0.048 40.909 40.800 0.101 0.000 0.943 229 D HN 0.236 nan 8.370 nan 0.000 0.488 230 M N -0.913 118.683 119.600 -0.007 0.000 2.556 230 M HA 0.137 4.615 4.480 -0.003 0.000 0.245 230 M C 1.043 177.361 176.300 0.030 0.000 1.128 230 M CA 0.516 55.810 55.300 -0.010 0.000 1.069 230 M CB 0.620 33.180 32.600 -0.066 0.000 1.469 230 M HN 0.076 nan 8.290 nan 0.000 0.494 231 G N 1.098 109.921 108.800 0.038 0.000 2.136 231 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.242 231 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.242 231 G C 0.042 174.967 174.900 0.042 0.000 0.989 231 G CA -0.246 44.880 45.100 0.045 0.000 0.682 231 G HN 0.305 nan 8.290 nan 0.000 0.522 232 V N 0.771 120.699 119.914 0.024 0.000 2.673 232 V HA 0.364 4.482 4.120 -0.003 0.000 0.303 232 V C 1.713 177.771 176.094 -0.059 0.000 1.046 232 V CA 1.263 63.547 62.300 -0.026 0.000 1.126 232 V CB 1.509 33.288 31.823 -0.074 0.000 0.934 232 V HN 0.537 nan 8.190 nan 0.000 0.487 233 S N 4.191 119.845 115.700 -0.076 0.000 2.404 233 S HA 0.210 4.678 4.470 -0.003 0.000 0.223 233 S C 0.502 174.991 174.600 -0.186 0.000 1.040 233 S CA 0.454 58.599 58.200 -0.093 0.000 0.957 233 S CB 0.031 63.205 63.200 -0.042 0.000 0.826 233 S HN 0.689 nan 8.310 nan 0.000 0.491 234 M N 1.208 120.662 119.600 -0.244 0.000 2.421 234 M HA 0.533 5.011 4.480 -0.003 0.000 0.287 234 M C -2.258 173.768 176.300 -0.457 0.000 1.183 234 M CA -0.563 54.529 55.300 -0.347 0.000 0.916 234 M CB 2.190 34.637 32.600 -0.254 0.000 1.701 234 M HN -0.064 nan 8.290 nan 0.000 0.470 235 V N 4.913 124.465 119.914 -0.603 0.000 2.555 235 V HA 0.557 4.675 4.120 -0.003 0.000 0.302 235 V C -0.550 175.085 176.094 -0.765 0.000 1.038 235 V CA -0.583 61.286 62.300 -0.718 0.000 0.887 235 V CB 2.082 33.415 31.823 -0.816 0.000 0.991 235 V HN 0.746 nan 8.190 nan 0.000 0.434 236 I N 3.718 123.824 120.570 -0.773 0.000 2.339 236 I HA 0.329 4.497 4.170 -0.003 0.000 0.290 236 I C -0.875 174.906 176.117 -0.560 0.000 0.994 236 I CA -0.241 60.620 61.300 -0.732 0.000 1.191 236 I CB 1.414 38.824 38.000 -0.983 0.000 1.343 236 I HN 0.643 nan 8.210 nan 0.000 0.458 237 W N 5.678 126.898 121.300 -0.134 0.000 2.360 237 W HA 0.430 5.088 4.660 -0.003 0.000 0.344 237 W C 1.126 177.680 176.519 0.058 0.000 1.025 237 W CA -0.724 56.611 57.345 -0.016 0.000 1.480 237 W CB 1.056 30.480 29.460 -0.060 0.000 1.350 237 W HN 0.625 nan 8.180 nan 0.000 0.382 238 A N 2.970 125.928 122.820 0.230 0.000 2.015 238 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 238 A C 1.336 179.087 177.584 0.279 0.000 1.163 238 A CA 1.916 54.057 52.037 0.174 0.000 0.646 238 A CB -0.232 18.784 19.000 0.026 0.000 0.806 238 A HN 0.716 nan 8.150 nan 0.000 0.448 239 N N -3.219 115.532 118.700 0.085 0.000 2.093 239 N HA 0.067 4.805 4.740 -0.003 0.000 0.226 239 N C 0.122 175.525 175.510 -0.179 0.000 1.388 239 N CA 0.096 53.124 53.050 -0.035 0.000 0.752 239 N CB -1.040 37.394 38.487 -0.089 0.000 1.240 239 N HN 0.355 nan 8.380 nan 0.000 0.529 240 H N -0.304 118.808 119.070 0.069 0.000 2.462 240 H HA 0.226 4.780 4.556 -0.003 0.000 0.292 240 H C 1.270 176.616 175.328 0.030 0.000 1.049 240 H CA 0.977 57.037 56.048 0.020 0.000 1.334 240 H CB 0.117 29.867 29.762 -0.020 0.000 1.404 240 H HN 0.235 nan 8.280 nan 0.000 0.544 241 N N 0.283 119.081 118.700 0.163 0.000 2.216 241 N HA -0.088 4.650 4.740 -0.003 0.000 0.183 241 N C 1.889 177.491 175.510 0.154 0.000 1.017 241 N CA 0.499 53.646 53.050 0.161 0.000 0.861 241 N CB -0.209 38.388 38.487 0.183 0.000 0.986 241 N HN 0.267 nan 8.380 nan 0.000 0.428 242 L N 1.542 122.811 121.223 0.078 0.000 2.046 242 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 242 L C 2.132 178.949 176.870 -0.088 0.000 1.077 242 L CA 1.541 56.296 54.840 -0.142 0.000 0.747 242 L CB -0.201 41.713 42.059 -0.240 0.000 0.896 242 L HN -0.023 nan 8.230 nan 0.000 0.432 243 R N -0.522 119.940 120.500 -0.063 0.000 2.092 243 R HA -0.054 4.284 4.340 -0.003 0.000 0.231 243 R C 2.291 178.576 176.300 -0.025 0.000 1.119 243 R CA 1.196 57.260 56.100 -0.060 0.000 0.970 243 R CB -0.618 29.628 30.300 -0.091 0.000 0.864 243 R HN 0.534 nan 8.270 nan 0.000 0.440 244 A N 0.174 122.998 122.820 0.007 0.000 1.898 244 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 244 A C 2.160 179.754 177.584 0.015 0.000 1.181 244 A CA 1.710 53.757 52.037 0.017 0.000 0.620 244 A CB -0.591 18.431 19.000 0.038 0.000 0.819 244 A HN 0.295 nan 8.150 nan 0.000 0.442 245 S N -0.615 115.101 115.700 0.027 0.000 2.368 245 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 245 S C 1.901 176.500 174.600 -0.002 0.000 1.030 245 S CA 1.614 59.831 58.200 0.028 0.000 0.999 245 S CB -0.442 62.798 63.200 0.066 0.000 0.844 245 S HN 0.284 nan 8.310 nan 0.000 0.459 246 V N 1.365 121.264 119.914 -0.026 0.000 2.358 246 V HA -0.110 4.008 4.120 -0.003 0.000 0.246 246 V C 2.635 178.716 176.094 -0.021 0.000 1.047 246 V CA 2.082 64.363 62.300 -0.032 0.000 1.035 246 V CB -0.987 30.808 31.823 -0.048 0.000 0.658 246 V HN 0.483 nan 8.190 nan 0.000 0.452 247 S N 0.400 116.090 115.700 -0.017 0.000 2.359 247 S HA -0.223 4.245 4.470 -0.003 0.000 0.224 247 S C 2.231 176.826 174.600 -0.007 0.000 1.035 247 S CA 1.568 59.761 58.200 -0.013 0.000 1.018 247 S CB -0.566 62.628 63.200 -0.010 0.000 0.876 247 S HN 0.662 nan 8.310 nan 0.000 0.448 248 A N 1.351 124.169 122.820 -0.003 0.000 1.877 248 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 248 A C 2.111 179.695 177.584 -0.001 0.000 1.186 248 A CA 1.303 53.340 52.037 0.000 0.000 0.620 248 A CB -0.727 18.276 19.000 0.005 0.000 0.822 248 A HN 0.483 nan 8.150 nan 0.000 0.443 249 I N -0.613 119.956 120.570 -0.002 0.000 2.252 249 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 249 I C 2.820 178.933 176.117 -0.006 0.000 1.102 249 I CA 1.486 62.784 61.300 -0.004 0.000 1.385 249 I CB -0.488 37.508 38.000 -0.007 0.000 1.064 249 I HN 0.437 nan 8.210 nan 0.000 0.414 250 Q N 0.360 120.153 119.800 -0.012 0.000 2.061 250 Q HA -0.273 4.065 4.340 -0.003 0.000 0.204 250 Q C 2.279 178.275 176.000 -0.006 0.000 0.984 250 Q CA 1.586 57.380 55.803 -0.015 0.000 0.846 250 Q CB -0.194 28.532 28.738 -0.020 0.000 0.902 250 Q HN 0.584 nan 8.270 nan 0.000 0.421 251 Q N -0.382 119.417 119.800 -0.002 0.000 2.084 251 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 251 Q C 2.137 178.144 176.000 0.012 0.000 0.978 251 Q CA 1.681 57.487 55.803 0.004 0.000 0.844 251 Q CB -0.041 28.698 28.738 0.003 0.000 0.898 251 Q HN 0.346 nan 8.270 nan 0.000 0.426 252 T N 0.352 114.912 114.554 0.009 0.000 2.737 252 T HA -0.121 4.227 4.350 -0.003 0.000 0.265 252 T C 1.967 176.682 174.700 0.025 0.000 1.038 252 T CA 1.679 63.787 62.100 0.014 0.000 1.144 252 T CB -0.391 68.482 68.868 0.007 0.000 0.866 252 T HN 0.312 nan 8.240 nan 0.000 0.434 253 T N 1.690 116.258 114.554 0.023 0.000 2.746 253 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 253 T C 1.968 176.710 174.700 0.071 0.000 1.039 253 T CA 1.310 63.432 62.100 0.037 0.000 1.142 253 T CB -0.177 68.697 68.868 0.010 0.000 0.866 253 T HN 0.400 nan 8.240 nan 0.000 0.444 254 K N 0.585 121.015 120.400 0.050 0.000 2.057 254 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 254 K C 2.491 179.158 176.600 0.113 0.000 1.049 254 K CA 1.446 57.781 56.287 0.081 0.000 0.931 254 K CB -0.121 32.402 32.500 0.037 0.000 0.714 254 K HN 0.125 nan 8.250 nan 0.000 0.440 255 Q N 1.116 120.956 119.800 0.066 0.000 2.061 255 Q HA -0.123 4.215 4.340 -0.003 0.000 0.204 255 Q C 1.854 177.885 176.000 0.051 0.000 0.984 255 Q CA 2.014 57.846 55.803 0.049 0.000 0.846 255 Q CB -0.151 28.603 28.738 0.028 0.000 0.902 255 Q HN 0.467 nan 8.270 nan 0.000 0.421 256 I N -0.693 119.912 120.570 0.059 0.000 2.315 256 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 256 I C 1.922 178.071 176.117 0.053 0.000 1.117 256 I CA 1.020 62.347 61.300 0.045 0.000 1.404 256 I CB -0.375 37.652 38.000 0.045 0.000 1.071 256 I HN 0.275 nan 8.210 nan 0.000 0.419 257 Y N 2.179 122.476 120.300 -0.005 0.000 2.114 257 Y HA -0.305 4.243 4.550 -0.003 0.000 0.284 257 Y C 2.214 178.112 175.900 -0.004 0.000 1.143 257 Y CA 1.873 59.971 58.100 -0.004 0.000 1.135 257 Y CB -0.266 38.191 38.460 -0.004 0.000 0.980 257 Y HN 0.177 nan 8.280 nan 0.000 0.499 258 D N -0.157 120.268 120.400 0.042 0.000 2.117 258 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 258 D C 1.546 177.801 176.300 -0.075 0.000 0.982 258 D CA 1.651 55.636 54.000 -0.026 0.000 0.828 258 D CB -0.303 40.534 40.800 0.061 0.000 0.967 258 D HN 0.454 nan 8.370 nan 0.000 0.464 259 D N 0.280 120.654 120.400 -0.043 0.000 2.289 259 D HA -0.036 4.602 4.640 -0.003 0.000 0.207 259 D C 0.492 176.756 176.300 -0.061 0.000 0.966 259 D CA 0.182 54.156 54.000 -0.042 0.000 0.868 259 D CB 0.028 40.817 40.800 -0.019 0.000 0.943 259 D HN 0.221 nan 8.370 nan 0.000 0.514 260 Q N -0.242 119.508 119.800 -0.084 0.000 2.453 260 Q HA -0.186 4.152 4.340 -0.003 0.000 0.294 260 Q C -0.401 175.573 176.000 -0.044 0.000 1.295 260 Q CA 0.681 56.436 55.803 -0.081 0.000 0.853 260 Q CB -1.739 26.939 28.738 -0.100 0.000 1.193 260 Q HN 0.173 nan 8.270 nan 0.000 0.461 261 S N -1.156 114.527 115.700 -0.029 0.000 2.565 261 S HA 0.591 5.059 4.470 -0.003 0.000 0.269 261 S C -0.011 174.584 174.600 -0.009 0.000 1.153 261 S CA -0.807 57.383 58.200 -0.018 0.000 0.835 261 S CB 1.358 64.547 63.200 -0.018 0.000 1.122 261 S HN 0.267 nan 8.310 nan 0.000 0.462 262 L N 2.769 123.988 121.223 -0.007 0.000 2.590 262 L HA 0.214 4.552 4.340 -0.003 0.000 0.227 262 L C 1.909 178.776 176.870 -0.005 0.000 1.099 262 L CA 0.144 54.981 54.840 -0.004 0.000 0.872 262 L CB -0.124 41.932 42.059 -0.005 0.000 1.088 262 L HN 0.564 nan 8.230 nan 0.000 0.479 263 V N 0.547 120.457 119.914 -0.006 0.000 2.370 263 V HA -0.304 3.814 4.120 -0.003 0.000 0.252 263 V C 1.651 177.742 176.094 -0.005 0.000 1.068 263 V CA 1.763 64.059 62.300 -0.006 0.000 1.061 263 V CB -0.506 31.313 31.823 -0.006 0.000 0.656 263 V HN 0.579 nan 8.190 nan 0.000 0.455 264 N N -0.284 118.414 118.700 -0.003 0.000 2.314 264 N HA 0.056 4.794 4.740 -0.003 0.000 0.200 264 N C 1.052 176.562 175.510 -0.000 0.000 1.135 264 N CA 1.059 54.108 53.050 -0.001 0.000 0.835 264 N CB 1.179 39.667 38.487 0.001 0.000 0.989 264 N HN 0.632 nan 8.380 nan 0.000 0.478 265 V N -3.553 116.360 119.914 -0.002 0.000 3.350 265 V HA 0.236 4.354 4.120 -0.003 0.000 0.246 265 V C 1.916 178.006 176.094 -0.007 0.000 1.363 265 V CA 0.096 62.395 62.300 -0.002 0.000 1.162 265 V CB 0.185 32.008 31.823 0.000 0.000 0.947 265 V HN -0.199 nan 8.190 nan 0.000 0.454 266 E N 2.279 122.474 120.200 -0.008 0.000 2.147 266 E HA -0.259 4.089 4.350 -0.003 0.000 0.199 266 E C 1.558 178.150 176.600 -0.013 0.000 1.005 266 E CA 2.361 58.753 56.400 -0.012 0.000 0.810 266 E CB -0.373 29.321 29.700 -0.011 0.000 0.736 266 E HN 0.752 nan 8.360 nan 0.000 0.460 267 D N -0.990 119.404 120.400 -0.010 0.000 2.339 267 D HA 0.022 4.660 4.640 -0.003 0.000 0.217 267 D C 0.713 177.007 176.300 -0.009 0.000 1.050 267 D CA 0.317 54.311 54.000 -0.010 0.000 0.856 267 D CB 0.247 41.043 40.800 -0.007 0.000 0.922 267 D HN 0.243 nan 8.370 nan 0.000 0.518 268 K N 0.419 120.814 120.400 -0.009 0.000 2.374 268 K HA 0.235 4.553 4.320 -0.003 0.000 0.202 268 K C 0.904 177.498 176.600 -0.010 0.000 1.040 268 K CA 0.082 56.364 56.287 -0.008 0.000 1.085 268 K CB 1.321 33.818 32.500 -0.005 0.000 0.873 268 K HN 0.198 nan 8.250 nan 0.000 0.539 269 I N -3.125 117.436 120.570 -0.014 0.000 3.002 269 I HA 0.407 4.575 4.170 -0.003 0.000 0.310 269 I C 0.156 176.258 176.117 -0.025 0.000 1.087 269 I CA -1.381 59.908 61.300 -0.018 0.000 1.017 269 I CB 1.505 39.494 38.000 -0.019 0.000 1.226 269 I HN -0.370 nan 8.210 nan 0.000 0.443 270 V N 2.984 122.880 119.914 -0.030 0.000 2.999 270 V HA 0.130 4.248 4.120 -0.003 0.000 0.307 270 V C 0.887 176.945 176.094 -0.060 0.000 1.084 270 V CA 0.421 62.698 62.300 -0.039 0.000 1.155 270 V CB 1.485 33.285 31.823 -0.038 0.000 0.975 270 V HN 1.049 nan 8.190 nan 0.000 0.490 271 S N 4.282 119.942 115.700 -0.068 0.000 2.624 271 S HA 0.193 4.661 4.470 -0.003 0.000 0.263 271 S C 0.936 175.437 174.600 -0.165 0.000 1.287 271 S CA -0.125 58.020 58.200 -0.092 0.000 0.990 271 S CB 1.419 64.576 63.200 -0.072 0.000 0.950 271 S HN 0.569 nan 8.310 nan 0.000 0.561 272 V N 1.410 121.187 119.914 -0.228 0.000 2.490 272 V HA -0.111 4.007 4.120 -0.003 0.000 0.250 272 V C 2.553 178.218 176.094 -0.716 0.000 1.061 272 V CA 2.025 64.051 62.300 -0.457 0.000 1.064 272 V CB -0.975 30.596 31.823 -0.420 0.000 0.670 272 V HN 0.832 nan 8.190 nan 0.000 0.461 273 K N 0.357 120.538 120.400 -0.364 0.000 2.097 273 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 273 K C 2.066 178.603 176.600 -0.104 0.000 1.049 273 K CA 1.419 57.608 56.287 -0.163 0.000 0.933 273 K CB -0.285 32.211 32.500 -0.007 0.000 0.717 273 K HN 0.507 nan 8.250 nan 0.000 0.442 274 E N 0.237 120.366 120.200 -0.118 0.000 2.150 274 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 274 E C 1.585 178.147 176.600 -0.063 0.000 0.985 274 E CA 0.938 57.303 56.400 -0.058 0.000 0.814 274 E CB -0.070 29.600 29.700 -0.050 0.000 0.752 274 E HN 0.114 nan 8.360 nan 0.000 0.466 275 I N 0.463 120.936 120.570 -0.161 0.000 2.179 275 I HA -0.214 3.954 4.170 -0.003 0.000 0.242 275 I C 1.873 178.007 176.117 0.027 0.000 1.088 275 I CA 1.124 62.355 61.300 -0.115 0.000 1.357 275 I CB -1.320 36.553 38.000 -0.212 0.000 1.051 275 I HN 0.130 nan 8.210 nan 0.000 0.409 276 F N 1.135 121.091 119.950 0.009 0.000 2.126 276 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 276 F C 2.750 178.558 175.800 0.014 0.000 1.096 276 F CA 1.199 59.206 58.000 0.011 0.000 1.255 276 F CB -1.309 37.698 39.000 0.011 0.000 0.997 276 F HN 0.113 nan 8.300 nan 0.000 0.479 277 R N 0.653 121.268 120.500 0.192 0.000 2.073 277 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 277 R C 2.221 178.573 176.300 0.087 0.000 1.134 277 R CA 1.267 57.436 56.100 0.115 0.000 0.952 277 R CB -0.521 29.824 30.300 0.075 0.000 0.850 277 R HN 0.298 nan 8.270 nan 0.000 0.433 278 L N 0.522 121.788 121.223 0.072 0.000 2.131 278 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 278 L C 2.243 179.154 176.870 0.068 0.000 1.092 278 L CA 1.347 56.221 54.840 0.056 0.000 0.759 278 L CB -0.235 41.845 42.059 0.036 0.000 0.903 278 L HN 0.322 nan 8.230 nan 0.000 0.435 279 Q N -0.308 119.549 119.800 0.094 0.000 2.451 279 Q HA 0.001 4.338 4.340 -0.003 0.000 0.206 279 Q C -0.027 176.022 176.000 0.082 0.000 0.947 279 Q CA -0.145 55.715 55.803 0.095 0.000 0.937 279 Q CB 0.361 29.177 28.738 0.129 0.000 1.025 279 Q HN 0.208 nan 8.270 nan 0.000 0.511 280 R N 0.262 120.810 120.500 0.080 0.000 3.531 280 R HA -0.212 4.126 4.340 -0.003 0.000 0.280 280 R C 0.125 176.456 176.300 0.052 0.000 1.130 280 R CA 1.052 57.189 56.100 0.062 0.000 0.757 280 R CB -2.452 27.880 30.300 0.054 0.000 1.218 280 R HN 0.448 nan 8.270 nan 0.000 0.454 281 D N 0.562 120.997 120.400 0.058 0.000 2.149 281 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 281 D C 1.450 177.745 176.300 -0.009 0.000 0.990 281 D CA 1.753 55.756 54.000 0.005 0.000 0.839 281 D CB -0.017 40.750 40.800 -0.055 0.000 0.948 281 D HN 0.417 nan 8.370 nan 0.000 0.460 282 D N -0.129 120.279 120.400 0.013 0.000 2.178 282 D HA -0.180 4.458 4.640 -0.003 0.000 0.201 282 D C 1.807 178.114 176.300 0.011 0.000 0.980 282 D CA 0.934 54.939 54.000 0.008 0.000 0.842 282 D CB -0.125 40.689 40.800 0.022 0.000 0.948 282 D HN 0.361 nan 8.370 nan 0.000 0.472 283 E N -0.809 119.404 120.200 0.023 0.000 2.077 283 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 283 E C 2.004 178.623 176.600 0.032 0.000 0.989 283 E CA 0.706 57.123 56.400 0.029 0.000 0.800 283 E CB -0.125 29.597 29.700 0.037 0.000 0.746 283 E HN 0.292 nan 8.360 nan 0.000 0.452 284 L N 0.157 121.394 121.223 0.024 0.000 2.109 284 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 284 L C 2.148 179.028 176.870 0.017 0.000 1.086 284 L CA 1.103 55.958 54.840 0.026 0.000 0.760 284 L CB -0.289 41.776 42.059 0.011 0.000 0.910 284 L HN 0.013 nan 8.230 nan 0.000 0.437 285 V N -0.161 119.750 119.914 -0.004 0.000 2.332 285 V HA -0.348 3.770 4.120 -0.003 0.000 0.248 285 V C 2.625 178.717 176.094 -0.003 0.000 1.055 285 V CA 2.158 64.450 62.300 -0.013 0.000 1.038 285 V CB -0.588 31.219 31.823 -0.027 0.000 0.651 285 V HN 0.656 nan 8.190 nan 0.000 0.450 286 Q N -0.499 119.302 119.800 0.002 0.000 2.119 286 Q HA -0.166 4.172 4.340 -0.003 0.000 0.201 286 Q C 2.238 178.234 176.000 -0.007 0.000 0.972 286 Q CA 1.721 57.520 55.803 -0.007 0.000 0.847 286 Q CB -0.244 28.493 28.738 -0.002 0.000 0.903 286 Q HN 0.650 nan 8.270 nan 0.000 0.433 287 A N 0.742 123.587 122.820 0.043 0.000 1.930 287 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 287 A C 1.735 179.397 177.584 0.131 0.000 1.175 287 A CA 1.538 53.651 52.037 0.127 0.000 0.627 287 A CB -0.445 18.680 19.000 0.209 0.000 0.815 287 A HN 0.505 nan 8.150 nan 0.000 0.443 288 E N -0.525 119.722 120.200 0.078 0.000 2.110 288 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 288 E C 1.642 178.254 176.600 0.021 0.000 0.988 288 E CA 1.209 57.646 56.400 0.063 0.000 0.804 288 E CB -0.189 29.529 29.700 0.030 0.000 0.745 288 E HN 0.750 nan 8.360 nan 0.000 0.458 289 D N 0.793 121.184 120.400 -0.015 0.000 2.178 289 D HA -0.170 4.468 4.640 -0.003 0.000 0.202 289 D C 1.897 178.144 176.300 -0.089 0.000 0.974 289 D CA 1.099 55.074 54.000 -0.042 0.000 0.841 289 D CB 0.126 40.900 40.800 -0.044 0.000 0.953 289 D HN -0.010 nan 8.370 nan 0.000 0.478 290 K N -1.412 118.885 120.400 -0.171 0.000 2.166 290 K HA -0.068 4.250 4.320 -0.003 0.000 0.201 290 K C 0.861 177.231 176.600 -0.382 0.000 1.052 290 K CA 0.603 56.673 56.287 -0.361 0.000 0.969 290 K CB 0.032 32.149 32.500 -0.639 0.000 0.761 290 K HN 0.182 nan 8.250 nan 0.000 0.459 291 Y N 0.204 120.501 120.300 -0.004 0.000 2.458 291 Y HA 0.259 4.807 4.550 -0.003 0.000 0.256 291 Y C -0.324 175.573 175.900 -0.005 0.000 1.159 291 Y CA -0.489 57.609 58.100 -0.004 0.000 1.261 291 Y CB 0.611 39.068 38.460 -0.004 0.000 1.119 291 Y HN -0.048 nan 8.280 nan 0.000 0.524 292 L N 1.104 122.389 121.223 0.103 0.000 2.346 292 L HA 0.528 4.866 4.340 -0.003 0.000 0.276 292 L C -2.304 174.585 176.870 0.032 0.000 1.006 292 L CA -2.967 51.911 54.840 0.063 0.000 0.817 292 L CB 1.043 43.130 42.059 0.046 0.000 1.272 292 L HN -0.172 nan 8.230 nan 0.000 0.421 293 P HA 0.052 nan 4.420 nan 0.000 0.265 293 P C 0.227 177.530 177.300 0.005 0.000 1.187 293 P CA -0.112 62.996 63.100 0.013 0.000 0.766 293 P CB 0.537 32.245 31.700 0.013 0.000 0.820 294 K N 2.077 122.476 120.400 -0.002 0.000 2.360 294 K HA -0.040 4.278 4.320 -0.003 0.000 0.201 294 K C 0.886 177.484 176.600 -0.004 0.000 1.046 294 K CA 1.246 57.529 56.287 -0.006 0.000 0.945 294 K CB -0.533 31.960 32.500 -0.010 0.000 0.750 294 K HN 0.710 nan 8.250 nan 0.000 0.464 295 N N 0.000 118.700 118.700 -0.001 0.000 1.763 295 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 295 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 295 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667