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 1s2u_1_B DATA FIRST_RESID 5 DATA SEQUENCE VKKTTQLKQM LNSKDLEFIM EAHNGLSARI VQEAGFKGIW GSGLSVSAQL DATA SEQUENCE GVRASNEASW 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 0.000 176.112 176.094 0.030 0.000 1.182 5 V CA 0.000 62.316 62.300 0.027 0.000 1.235 5 V CB 0.000 31.839 31.823 0.027 0.000 1.184 6 K N 4.159 124.578 120.400 0.031 0.000 2.527 6 K HA 0.100 4.421 4.320 0.001 0.000 0.278 6 K C 1.036 177.657 176.600 0.035 0.000 0.981 6 K CA 0.354 56.662 56.287 0.036 0.000 1.009 6 K CB 0.591 33.117 32.500 0.042 0.000 0.895 6 K HN 0.670 nan 8.250 nan 0.000 0.493 7 K N 0.846 121.269 120.400 0.037 0.000 2.103 7 K HA -0.173 4.148 4.320 0.001 0.000 0.207 7 K C 2.114 178.722 176.600 0.013 0.000 1.048 7 K CA 2.083 58.388 56.287 0.030 0.000 0.930 7 K CB -0.196 32.325 32.500 0.035 0.000 0.716 7 K HN 0.774 nan 8.250 nan 0.000 0.444 8 T N -0.930 113.637 114.554 0.023 0.000 2.708 8 T HA -0.150 4.200 4.350 0.001 0.000 0.266 8 T C 2.089 176.787 174.700 -0.004 0.000 1.037 8 T CA 1.875 63.973 62.100 -0.003 0.000 1.146 8 T CB -0.848 68.061 68.868 0.069 0.000 0.865 8 T HN 0.060 nan 8.240 nan 0.000 0.435 9 T N 2.188 116.754 114.554 0.020 0.000 2.746 9 T HA -0.118 4.233 4.350 0.001 0.000 0.267 9 T C 2.204 176.912 174.700 0.013 0.000 1.039 9 T CA 1.474 63.586 62.100 0.019 0.000 1.142 9 T CB -0.423 68.460 68.868 0.026 0.000 0.866 9 T HN 0.527 nan 8.240 nan 0.000 0.444 10 Q N 0.207 120.016 119.800 0.016 0.000 2.061 10 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 10 Q C 2.384 178.391 176.000 0.011 0.000 0.984 10 Q CA 1.250 57.065 55.803 0.020 0.000 0.846 10 Q CB -0.402 28.353 28.738 0.029 0.000 0.902 10 Q HN 0.342 nan 8.270 nan 0.000 0.421 11 L N 1.177 122.396 121.223 -0.006 0.000 2.027 11 L HA -0.168 4.172 4.340 0.001 0.000 0.206 11 L C 2.236 179.092 176.870 -0.024 0.000 1.074 11 L CA 1.868 56.695 54.840 -0.021 0.000 0.745 11 L CB -0.388 41.635 42.059 -0.059 0.000 0.898 11 L HN 0.012 nan 8.230 nan 0.000 0.433 12 K N -0.926 119.459 120.400 -0.025 0.000 2.063 12 K HA -0.244 4.076 4.320 0.001 0.000 0.208 12 K C 2.149 178.749 176.600 -0.000 0.000 1.048 12 K CA 1.991 58.270 56.287 -0.013 0.000 0.928 12 K CB -0.128 32.371 32.500 -0.002 0.000 0.713 12 K HN 0.514 nan 8.250 nan 0.000 0.442 13 Q N -0.186 119.617 119.800 0.005 0.000 2.124 13 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 13 Q C 2.161 178.164 176.000 0.006 0.000 0.977 13 Q CA 1.833 57.642 55.803 0.010 0.000 0.850 13 Q CB -0.055 28.693 28.738 0.015 0.000 0.901 13 Q HN 0.382 nan 8.270 nan 0.000 0.429 14 M N 0.075 119.676 119.600 0.002 0.000 2.086 14 M HA -0.191 4.289 4.480 0.001 0.000 0.261 14 M C 2.066 178.353 176.300 -0.023 0.000 1.067 14 M CA 1.445 56.741 55.300 -0.007 0.000 1.116 14 M CB -0.232 32.366 32.600 -0.003 0.000 1.348 14 M HN 0.216 nan 8.290 nan 0.000 0.407 15 L N -0.086 121.124 121.223 -0.021 0.000 2.131 15 L HA -0.217 4.124 4.340 0.001 0.000 0.210 15 L C 1.600 178.470 176.870 -0.000 0.000 1.092 15 L CA 0.821 55.649 54.840 -0.020 0.000 0.759 15 L CB -0.668 41.384 42.059 -0.011 0.000 0.903 15 L HN 0.391 nan 8.230 nan 0.000 0.435 16 N N -0.570 118.134 118.700 0.007 0.000 2.280 16 N HA 0.017 4.758 4.740 0.001 0.000 0.192 16 N C 0.701 176.219 175.510 0.012 0.000 1.109 16 N CA 0.215 53.275 53.050 0.016 0.000 0.855 16 N CB 0.286 38.785 38.487 0.020 0.000 0.974 16 N HN 0.279 nan 8.380 nan 0.000 0.482 17 S N 0.260 115.963 115.700 0.004 0.000 2.608 17 S HA 0.213 4.684 4.470 0.001 0.000 0.261 17 S C 0.979 175.582 174.600 0.004 0.000 1.314 17 S CA -0.320 57.883 58.200 0.005 0.000 0.992 17 S CB 1.419 64.621 63.200 0.004 0.000 0.935 17 S HN 0.012 nan 8.310 nan 0.000 0.564 18 K N 0.226 120.631 120.400 0.009 0.000 2.487 18 K HA 0.140 4.461 4.320 0.001 0.000 0.192 18 K C -0.384 176.221 176.600 0.009 0.000 1.027 18 K CA 0.285 56.579 56.287 0.011 0.000 1.054 18 K CB -0.064 32.445 32.500 0.015 0.000 0.824 18 K HN 0.603 nan 8.250 nan 0.000 0.510 19 D N 1.020 121.422 120.400 0.002 0.000 2.228 19 D HA 0.104 4.744 4.640 0.001 0.000 0.247 19 D C -0.585 175.685 176.300 -0.050 0.000 0.995 19 D CA -0.706 53.294 54.000 0.001 0.000 0.903 19 D CB 1.763 42.577 40.800 0.023 0.000 1.205 19 D HN -0.151 nan 8.370 nan 0.000 0.459 20 L N 1.864 123.043 121.223 -0.073 0.000 2.418 20 L HA 0.105 4.445 4.340 0.001 0.000 0.274 20 L C 0.077 176.690 176.870 -0.427 0.000 1.135 20 L CA 0.401 55.098 54.840 -0.238 0.000 0.870 20 L CB 0.066 42.004 42.059 -0.203 0.000 1.154 20 L HN 0.170 nan 8.230 nan 0.000 0.462 21 E N 4.687 124.593 120.200 -0.489 0.000 2.222 21 E HA 0.448 4.798 4.350 0.001 0.000 0.267 21 E C -1.314 174.864 176.600 -0.703 0.000 0.963 21 E CA -0.373 55.786 56.400 -0.401 0.000 0.837 21 E CB 1.666 31.271 29.700 -0.158 0.000 1.183 21 E HN 0.450 nan 8.360 nan 0.000 0.403 22 F N 0.844 120.814 119.950 0.033 0.000 2.565 22 F HA 0.499 5.027 4.527 0.001 0.000 0.313 22 F C 0.234 176.083 175.800 0.082 0.000 1.091 22 F CA -1.078 56.916 58.000 -0.009 0.000 0.915 22 F CB 1.416 40.583 39.000 0.278 0.000 1.208 22 F HN 0.263 nan 8.300 nan 0.000 0.453 23 I N 0.837 121.432 120.570 0.042 0.000 2.582 23 I HA 0.745 4.915 4.170 0.001 0.000 0.292 23 I C -1.290 174.729 176.117 -0.164 0.000 1.066 23 I CA -1.081 60.223 61.300 0.007 0.000 1.053 23 I CB 2.203 40.221 38.000 0.030 0.000 1.241 23 I HN 0.599 nan 8.210 nan 0.000 0.421 24 M N 4.817 124.191 119.600 -0.376 0.000 2.300 24 M HA 0.367 4.847 4.480 0.001 0.000 0.348 24 M C -0.074 176.219 176.300 -0.013 0.000 1.151 24 M CA -0.023 55.035 55.300 -0.404 0.000 1.046 24 M CB 1.268 33.175 32.600 -1.155 0.000 1.647 24 M HN 0.738 nan 8.290 nan 0.000 0.451 25 E N 3.028 123.329 120.200 0.169 0.000 2.413 25 E HA 0.472 4.822 4.350 0.001 0.000 0.263 25 E C -1.711 174.983 176.600 0.156 0.000 1.015 25 E CA 0.143 56.712 56.400 0.281 0.000 0.916 25 E CB 0.630 30.556 29.700 0.378 0.000 0.947 25 E HN 0.774 nan 8.360 nan 0.000 0.440 26 A N 4.103 126.993 122.820 0.117 0.000 2.549 26 A HA 0.400 4.720 4.320 0.001 0.000 0.297 26 A C -0.433 177.167 177.584 0.026 0.000 1.061 26 A CA -0.531 51.516 52.037 0.016 0.000 0.690 26 A CB 1.072 20.055 19.000 -0.028 0.000 1.287 26 A HN 0.861 nan 8.150 nan 0.000 0.402 27 H N 0.046 119.118 119.070 0.004 0.000 3.233 27 H HA 0.257 4.814 4.556 0.001 0.000 0.263 27 H C -0.288 175.036 175.328 -0.007 0.000 1.168 27 H CA 0.393 56.433 56.048 -0.013 0.000 1.159 27 H CB 0.220 29.975 29.762 -0.013 0.000 1.593 27 H HN 0.696 nan 8.280 nan 0.000 0.580 28 N N -0.829 117.764 118.700 -0.178 0.000 3.116 28 N HA 0.161 4.901 4.740 0.001 0.000 0.244 28 N C 1.100 176.569 175.510 -0.069 0.000 1.485 28 N CA -0.170 52.831 53.050 -0.081 0.000 0.884 28 N CB 0.358 38.801 38.487 -0.074 0.000 1.415 28 N HN -0.061 nan 8.380 nan 0.000 0.524 29 G N -0.182 108.616 108.800 -0.003 0.000 2.440 29 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 29 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 29 G C 1.051 175.950 174.900 -0.002 0.000 1.154 29 G CA 1.286 46.411 45.100 0.041 0.000 0.767 29 G HN 0.482 nan 8.290 nan 0.000 0.552 30 L N 0.977 122.179 121.223 -0.036 0.000 1.994 30 L HA 0.001 4.341 4.340 0.001 0.000 0.208 30 L C 2.917 179.750 176.870 -0.062 0.000 1.071 30 L CA 2.546 57.365 54.840 -0.036 0.000 0.745 30 L CB -0.968 41.065 42.059 -0.043 0.000 0.892 30 L HN 0.226 nan 8.230 nan 0.000 0.431 31 S N -0.927 114.682 115.700 -0.151 0.000 2.359 31 S HA -0.220 4.250 4.470 0.001 0.000 0.224 31 S C 2.140 176.689 174.600 -0.085 0.000 1.035 31 S CA 1.367 59.447 58.200 -0.199 0.000 1.018 31 S CB -0.521 62.355 63.200 -0.540 0.000 0.876 31 S HN 0.671 nan 8.310 nan 0.000 0.448 32 A N 1.321 124.104 122.820 -0.062 0.000 1.908 32 A HA -0.114 4.206 4.320 0.001 0.000 0.218 32 A C 2.116 179.718 177.584 0.031 0.000 1.181 32 A CA 1.995 54.031 52.037 -0.001 0.000 0.627 32 A CB -0.727 18.281 19.000 0.013 0.000 0.818 32 A HN 0.586 nan 8.150 nan 0.000 0.445 33 R N -0.093 120.422 120.500 0.026 0.000 2.081 33 R HA -0.028 4.312 4.340 0.001 0.000 0.235 33 R C 1.852 178.183 176.300 0.051 0.000 1.131 33 R CA 1.722 57.847 56.100 0.042 0.000 0.960 33 R CB -0.531 29.792 30.300 0.038 0.000 0.856 33 R HN 0.550 nan 8.270 nan 0.000 0.436 34 I N -0.250 120.344 120.570 0.040 0.000 2.226 34 I HA -0.267 3.904 4.170 0.001 0.000 0.245 34 I C 2.061 178.237 176.117 0.100 0.000 1.100 34 I CA 1.059 62.392 61.300 0.055 0.000 1.374 34 I CB -0.219 37.804 38.000 0.038 0.000 1.057 34 I HN 0.043 nan 8.210 nan 0.000 0.413 35 V N 0.587 120.568 119.914 0.112 0.000 2.343 35 V HA -0.345 3.775 4.120 0.001 0.000 0.247 35 V C 2.500 178.737 176.094 0.238 0.000 1.051 35 V CA 2.274 64.695 62.300 0.201 0.000 1.036 35 V CB -0.701 31.196 31.823 0.123 0.000 0.654 35 V HN 0.522 nan 8.190 nan 0.000 0.451 36 Q N 0.116 120.008 119.800 0.154 0.000 2.050 36 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 36 Q C 2.184 178.250 176.000 0.110 0.000 0.980 36 Q CA 2.164 58.048 55.803 0.136 0.000 0.840 36 Q CB -0.212 28.583 28.738 0.095 0.000 0.898 36 Q HN 0.697 nan 8.270 nan 0.000 0.424 37 E N -0.209 120.044 120.200 0.088 0.000 2.209 37 E HA -0.186 4.164 4.350 0.001 0.000 0.196 37 E C 1.746 178.379 176.600 0.054 0.000 0.993 37 E CA 0.783 57.221 56.400 0.063 0.000 0.819 37 E CB -0.114 29.617 29.700 0.052 0.000 0.745 37 E HN 0.521 nan 8.360 nan 0.000 0.477 38 A N 0.173 123.043 122.820 0.082 0.000 2.168 38 A HA 0.119 4.439 4.320 0.001 0.000 0.215 38 A C 1.874 179.431 177.584 -0.044 0.000 1.152 38 A CA 1.197 53.259 52.037 0.042 0.000 0.716 38 A CB -0.163 18.909 19.000 0.120 0.000 0.794 38 A HN 0.375 nan 8.150 nan 0.000 0.465 39 G N -2.660 106.142 108.800 0.005 0.000 2.184 39 G HA2 -0.191 3.769 3.960 0.001 0.000 0.206 39 G HA3 -0.191 3.769 3.960 0.001 0.000 0.206 39 G C 0.014 174.898 174.900 -0.027 0.000 0.995 39 G CA -0.143 44.933 45.100 -0.040 0.000 0.651 39 G HN 0.264 nan 8.290 nan 0.000 0.511 40 F N 1.740 121.740 119.950 0.084 0.000 2.572 40 F HA 0.350 4.877 4.527 0.001 0.000 0.370 40 F C 1.851 177.713 175.800 0.103 0.000 1.103 40 F CA 0.691 58.761 58.000 0.117 0.000 1.286 40 F CB 0.846 39.931 39.000 0.141 0.000 1.105 40 F HN -0.008 nan 8.300 nan 0.000 0.583 41 K N 1.753 122.342 120.400 0.315 0.000 2.486 41 K HA 0.211 4.531 4.320 0.001 0.000 0.194 41 K C 0.789 177.498 176.600 0.181 0.000 1.033 41 K CA 0.464 56.871 56.287 0.199 0.000 1.004 41 K CB 0.092 32.689 32.500 0.162 0.000 0.798 41 K HN 0.773 nan 8.250 nan 0.000 0.495 42 G N 0.461 109.399 108.800 0.229 0.000 2.698 42 G HA2 0.558 4.519 3.960 0.001 0.000 0.293 42 G HA3 0.558 4.519 3.960 0.001 0.000 0.293 42 G C -1.594 173.385 174.900 0.132 0.000 1.437 42 G CA -0.771 44.419 45.100 0.150 0.000 0.852 42 G HN -0.027 nan 8.290 nan 0.000 0.499 43 I N 0.681 121.313 120.570 0.104 0.000 2.509 43 I HA 0.400 4.570 4.170 0.001 0.000 0.293 43 I C -0.697 175.519 176.117 0.165 0.000 1.020 43 I CA -0.786 60.572 61.300 0.096 0.000 1.088 43 I CB 2.503 40.544 38.000 0.069 0.000 1.267 43 I HN 0.616 nan 8.210 nan 0.000 0.430 44 W N 6.675 127.948 121.300 -0.045 0.000 2.283 44 W HA 0.483 5.144 4.660 0.001 0.000 0.317 44 W C -0.134 176.384 176.519 -0.003 0.000 1.042 44 W CA -0.992 56.332 57.345 -0.035 0.000 1.348 44 W CB 1.556 30.988 29.460 -0.046 0.000 1.216 44 W HN 0.654 nan 8.180 nan 0.000 0.404 45 G N 3.895 112.442 108.800 -0.421 0.000 2.916 45 G HA2 0.045 4.005 3.960 0.001 0.000 0.280 45 G HA3 0.045 4.005 3.960 0.001 0.000 0.280 45 G C 0.188 174.603 174.900 -0.808 0.000 0.758 45 G CA -0.239 44.602 45.100 -0.433 0.000 1.993 45 G HN 0.486 nan 8.290 nan 0.000 0.564 46 S N 1.300 116.527 115.700 -0.788 0.000 2.544 46 S HA 0.220 4.691 4.470 0.001 0.000 0.290 46 S C 1.884 176.311 174.600 -0.288 0.000 1.276 46 S CA 0.244 58.068 58.200 -0.628 0.000 1.075 46 S CB 0.722 63.894 63.200 -0.048 0.000 0.849 46 S HN 0.559 nan 8.310 nan 0.000 0.494 47 G N 4.470 113.134 108.800 -0.227 0.000 2.408 47 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 47 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 47 G C 1.218 176.106 174.900 -0.019 0.000 1.150 47 G CA 0.820 45.868 45.100 -0.086 0.000 0.776 47 G HN 0.691 nan 8.290 nan 0.000 0.542 48 L N 1.068 122.297 121.223 0.010 0.000 1.994 48 L HA 0.036 4.376 4.340 0.001 0.000 0.208 48 L C 2.846 179.708 176.870 -0.012 0.000 1.071 48 L CA 2.446 57.297 54.840 0.019 0.000 0.745 48 L CB -0.783 41.302 42.059 0.044 0.000 0.892 48 L HN 0.146 nan 8.230 nan 0.000 0.431 49 S N -1.121 114.570 115.700 -0.016 0.000 2.368 49 S HA -0.141 4.330 4.470 0.001 0.000 0.224 49 S C 1.958 176.544 174.600 -0.024 0.000 1.029 49 S CA 1.344 59.513 58.200 -0.053 0.000 0.988 49 S CB -0.373 62.832 63.200 0.008 0.000 0.838 49 S HN 0.340 nan 8.310 nan 0.000 0.462 50 V N 2.386 122.303 119.914 0.006 0.000 2.295 50 V HA -0.189 3.931 4.120 0.001 0.000 0.246 50 V C 2.681 178.780 176.094 0.007 0.000 1.049 50 V CA 2.060 64.374 62.300 0.023 0.000 1.024 50 V CB -1.050 30.775 31.823 0.002 0.000 0.648 50 V HN 0.691 nan 8.190 nan 0.000 0.447 51 S N 1.042 116.743 115.700 0.001 0.000 2.368 51 S HA -0.142 4.328 4.470 0.001 0.000 0.224 51 S C 2.127 176.721 174.600 -0.011 0.000 1.029 51 S CA 1.319 59.522 58.200 0.004 0.000 0.988 51 S CB -0.638 62.574 63.200 0.019 0.000 0.838 51 S HN 0.573 nan 8.310 nan 0.000 0.462 52 A N 2.608 125.410 122.820 -0.030 0.000 1.933 52 A HA -0.166 4.154 4.320 0.001 0.000 0.218 52 A C 2.354 179.902 177.584 -0.060 0.000 1.175 52 A CA 1.746 53.752 52.037 -0.050 0.000 0.628 52 A CB -0.998 17.956 19.000 -0.077 0.000 0.814 52 A HN 0.805 nan 8.150 nan 0.000 0.444 53 Q N 0.103 119.863 119.800 -0.066 0.000 2.226 53 Q HA -0.006 4.334 4.340 0.001 0.000 0.204 53 Q C 1.521 177.512 176.000 -0.014 0.000 0.975 53 Q CA 1.784 57.565 55.803 -0.038 0.000 0.866 53 Q CB -0.692 28.072 28.738 0.044 0.000 0.915 53 Q HN 0.572 nan 8.270 nan 0.000 0.440 54 L N -0.236 120.979 121.223 -0.012 0.000 2.552 54 L HA 0.204 4.545 4.340 0.001 0.000 0.227 54 L C 1.216 178.077 176.870 -0.016 0.000 1.146 54 L CA 0.492 55.324 54.840 -0.013 0.000 0.858 54 L CB -0.415 41.638 42.059 -0.010 0.000 0.969 54 L HN 0.678 nan 8.230 nan 0.000 0.451 55 G N 0.488 109.277 108.800 -0.019 0.000 2.159 55 G HA2 -0.254 3.706 3.960 0.001 0.000 0.256 55 G HA3 -0.254 3.706 3.960 0.001 0.000 0.256 55 G C 0.268 175.162 174.900 -0.011 0.000 0.977 55 G CA 0.278 45.367 45.100 -0.018 0.000 0.652 55 G HN 0.282 nan 8.290 nan 0.000 0.531 56 V N -3.150 116.761 119.914 -0.006 0.000 3.177 56 V HA 0.964 5.085 4.120 0.001 0.000 0.319 56 V C 0.611 176.712 176.094 0.011 0.000 1.125 56 V CA -1.623 60.680 62.300 0.005 0.000 1.029 56 V CB 1.281 33.111 31.823 0.010 0.000 1.119 56 V HN 0.330 nan 8.190 nan 0.000 0.452 57 R N 0.986 121.500 120.500 0.023 0.000 2.577 57 R HA 0.698 5.039 4.340 0.001 0.000 0.269 57 R C 0.492 176.820 176.300 0.046 0.000 1.084 57 R CA 0.137 56.256 56.100 0.032 0.000 1.163 57 R CB 0.607 30.931 30.300 0.040 0.000 1.100 57 R HN 1.006 nan 8.270 nan 0.000 0.547 58 A N 0.862 123.712 122.820 0.050 0.000 3.105 58 A HA 0.161 4.482 4.320 0.001 0.000 0.272 58 A C -0.239 177.399 177.584 0.090 0.000 1.466 58 A CA -0.109 51.965 52.037 0.062 0.000 1.101 58 A CB -0.253 18.777 19.000 0.051 0.000 1.065 58 A HN 0.542 nan 8.150 nan 0.000 0.643 59 S N 0.516 116.282 115.700 0.111 0.000 2.592 59 S HA 0.190 4.660 4.470 0.001 0.000 0.243 59 S C 0.253 174.984 174.600 0.218 0.000 1.160 59 S CA -0.603 57.693 58.200 0.160 0.000 1.145 59 S CB -0.686 62.594 63.200 0.134 0.000 0.909 59 S HN 0.814 nan 8.310 nan 0.000 0.487 60 N N 1.851 120.674 118.700 0.205 0.000 2.725 60 N HA -0.200 4.541 4.740 0.001 0.000 0.251 60 N C 0.768 176.394 175.510 0.193 0.000 1.031 60 N CA 0.520 53.718 53.050 0.247 0.000 0.720 60 N CB -0.392 38.323 38.487 0.380 0.000 0.930 60 N HN 0.603 nan 8.380 nan 0.000 0.543 61 E N 0.363 120.637 120.200 0.123 0.000 2.060 61 E HA 0.040 4.391 4.350 0.001 0.000 0.189 61 E C 1.098 177.729 176.600 0.051 0.000 0.974 61 E CA 0.762 57.212 56.400 0.083 0.000 0.808 61 E CB 0.157 29.892 29.700 0.058 0.000 0.768 61 E HN 0.507 nan 8.360 nan 0.000 0.453 62 A N 2.034 124.875 122.820 0.034 0.000 2.462 62 A HA 0.173 4.494 4.320 0.001 0.000 0.243 62 A C 0.545 178.110 177.584 -0.033 0.000 1.076 62 A CA -0.121 51.911 52.037 -0.009 0.000 0.773 62 A CB 0.262 19.253 19.000 -0.016 0.000 1.010 62 A HN 0.209 nan 8.150 nan 0.000 0.493 63 S N 2.645 118.293 115.700 -0.087 0.000 2.608 63 S HA 0.151 4.622 4.470 0.001 0.000 0.261 63 S C 1.134 175.583 174.600 -0.252 0.000 1.314 63 S CA 0.097 58.211 58.200 -0.143 0.000 0.992 63 S CB 0.268 63.335 63.200 -0.222 0.000 0.935 63 S HN 1.137 nan 8.310 nan 0.000 0.564 64 W N 0.717 121.773 121.300 -0.406 0.000 2.425 64 W HA -0.070 4.590 4.660 0.001 0.000 0.277 64 W C 1.415 177.723 176.519 -0.352 0.000 1.231 64 W CA 1.356 58.283 57.345 -0.696 0.000 1.248 64 W CB -2.007 26.939 29.460 -0.857 0.000 1.117 64 W HN 0.808 nan 8.180 nan 0.000 0.568 65 T N -0.768 113.217 114.554 -0.948 0.000 2.904 65 T HA -0.146 4.204 4.350 0.001 0.000 0.267 65 T C 1.766 176.249 174.700 -0.362 0.000 1.059 65 T CA 1.440 63.056 62.100 -0.807 0.000 1.137 65 T CB -0.591 67.703 68.868 -0.957 0.000 0.879 65 T HN 0.251 nan 8.240 nan 0.000 0.467 66 Q N 0.470 120.097 119.800 -0.288 0.000 2.119 66 Q HA 0.014 4.354 4.340 0.001 0.000 0.201 66 Q C 2.559 178.504 176.000 -0.091 0.000 0.972 66 Q CA 1.098 56.811 55.803 -0.150 0.000 0.847 66 Q CB -0.310 28.356 28.738 -0.120 0.000 0.903 66 Q HN 0.410 nan 8.270 nan 0.000 0.433 67 V N 0.037 119.886 119.914 -0.108 0.000 2.307 67 V HA -0.219 3.901 4.120 0.001 0.000 0.245 67 V C 2.191 178.281 176.094 -0.006 0.000 1.045 67 V CA 1.325 63.598 62.300 -0.046 0.000 1.024 67 V CB -0.359 31.428 31.823 -0.059 0.000 0.651 67 V HN 0.185 nan 8.190 nan 0.000 0.449 68 V N 0.002 119.909 119.914 -0.011 0.000 2.392 68 V HA -0.325 3.796 4.120 0.001 0.000 0.249 68 V C 2.441 178.543 176.094 0.014 0.000 1.059 68 V CA 2.451 64.771 62.300 0.034 0.000 1.051 68 V CB -0.554 31.309 31.823 0.067 0.000 0.658 68 V HN 0.679 nan 8.190 nan 0.000 0.455 69 E N -0.268 119.928 120.200 -0.007 0.000 2.106 69 E HA -0.165 4.186 4.350 0.001 0.000 0.192 69 E C 2.170 178.879 176.600 0.181 0.000 0.984 69 E CA 1.207 57.634 56.400 0.045 0.000 0.806 69 E CB 0.026 29.758 29.700 0.054 0.000 0.750 69 E HN 0.410 nan 8.360 nan 0.000 0.458 70 V N 0.732 120.729 119.914 0.138 0.000 2.343 70 V HA -0.246 3.874 4.120 0.001 0.000 0.247 70 V C 2.256 178.439 176.094 0.149 0.000 1.051 70 V CA 1.413 63.808 62.300 0.159 0.000 1.036 70 V CB -0.303 31.561 31.823 0.068 0.000 0.654 70 V HN 0.303 nan 8.190 nan 0.000 0.451 71 L N -0.239 121.034 121.223 0.084 0.000 2.217 71 L HA -0.125 4.216 4.340 0.001 0.000 0.211 71 L C 2.452 179.354 176.870 0.052 0.000 1.107 71 L CA 1.653 56.530 54.840 0.061 0.000 0.783 71 L CB -0.496 41.590 42.059 0.044 0.000 0.919 71 L HN 0.403 nan 8.230 nan 0.000 0.442 72 E N -0.285 119.930 120.200 0.024 0.000 2.051 72 E HA -0.241 4.110 4.350 0.001 0.000 0.192 72 E C 2.162 178.703 176.600 -0.099 0.000 0.991 72 E CA 1.365 57.722 56.400 -0.072 0.000 0.799 72 E CB -0.109 29.487 29.700 -0.173 0.000 0.748 72 E HN 0.395 nan 8.360 nan 0.000 0.449 73 F N 0.545 120.492 119.950 -0.006 0.000 2.171 73 F HA -0.148 4.380 4.527 0.001 0.000 0.300 73 F C 2.421 178.219 175.800 -0.005 0.000 1.090 73 F CA 1.256 59.252 58.000 -0.006 0.000 1.293 73 F CB -0.206 38.788 39.000 -0.011 0.000 1.013 73 F HN 0.073 nan 8.300 nan 0.000 0.486 74 M N -1.267 118.430 119.600 0.162 0.000 2.132 74 M HA -0.208 4.273 4.480 0.001 0.000 0.263 74 M C 2.522 178.858 176.300 0.059 0.000 1.065 74 M CA 1.783 57.134 55.300 0.086 0.000 1.122 74 M CB -0.649 31.982 32.600 0.051 0.000 1.365 74 M HN 0.102 nan 8.290 nan 0.000 0.411 75 S N 0.341 116.067 115.700 0.043 0.000 2.368 75 S HA -0.170 4.301 4.470 0.001 0.000 0.225 75 S C 1.396 176.010 174.600 0.023 0.000 1.030 75 S CA 1.604 59.822 58.200 0.031 0.000 0.999 75 S CB -0.343 62.871 63.200 0.024 0.000 0.844 75 S HN 0.371 nan 8.310 nan 0.000 0.459 76 D N 1.293 121.698 120.400 0.008 0.000 2.218 76 D HA 0.038 4.678 4.640 0.001 0.000 0.204 76 D C 1.602 177.924 176.300 0.037 0.000 0.976 76 D CA 1.191 55.192 54.000 0.002 0.000 0.853 76 D CB -0.327 40.452 40.800 -0.035 0.000 0.939 76 D HN 0.498 nan 8.370 nan 0.000 0.481 77 A N -0.078 122.777 122.820 0.058 0.000 2.379 77 A HA 0.339 4.659 4.320 0.001 0.000 0.236 77 A C 0.436 178.052 177.584 0.053 0.000 1.272 77 A CA -0.066 52.008 52.037 0.062 0.000 0.886 77 A CB -0.032 19.014 19.000 0.076 0.000 0.962 77 A HN 0.145 nan 8.150 nan 0.000 0.504 78 S N -1.861 113.868 115.700 0.048 0.000 2.556 78 S HA 0.518 4.988 4.470 0.001 0.000 0.271 78 S C -0.685 173.944 174.600 0.048 0.000 1.135 78 S CA -0.614 57.616 58.200 0.051 0.000 0.858 78 S CB 1.527 64.759 63.200 0.055 0.000 1.114 78 S HN 0.072 nan 8.310 nan 0.000 0.468 79 D N 0.481 120.912 120.400 0.052 0.000 2.392 79 D HA 0.137 4.777 4.640 0.001 0.000 0.206 79 D C 1.041 177.372 176.300 0.053 0.000 1.046 79 D CA 0.634 54.663 54.000 0.048 0.000 0.865 79 D CB 0.717 41.545 40.800 0.046 0.000 0.969 79 D HN 0.575 nan 8.370 nan 0.000 0.509 80 V N 0.128 120.080 119.914 0.064 0.000 2.785 80 V HA 0.413 4.534 4.120 0.001 0.000 0.300 80 V C -2.454 173.676 176.094 0.059 0.000 1.062 80 V CA -1.829 60.513 62.300 0.070 0.000 1.029 80 V CB 1.016 32.899 31.823 0.100 0.000 1.024 80 V HN -0.169 nan 8.190 nan 0.000 0.477 81 P HA 0.353 nan 4.420 nan 0.000 0.271 81 P C -0.754 176.568 177.300 0.036 0.000 1.218 81 P CA 0.015 63.134 63.100 0.030 0.000 0.780 81 P CB 0.896 32.602 31.700 0.010 0.000 0.901 82 I N 2.595 123.176 120.570 0.018 0.000 2.433 82 I HA 0.258 4.429 4.170 0.001 0.000 0.292 82 I C 0.071 176.181 176.117 -0.012 0.000 1.001 82 I CA -1.083 60.227 61.300 0.018 0.000 1.119 82 I CB 1.800 39.808 38.000 0.012 0.000 1.289 82 I HN 0.180 nan 8.210 nan 0.000 0.438 83 L N 7.833 129.067 121.223 0.017 0.000 2.265 83 L HA 0.479 4.820 4.340 0.001 0.000 0.289 83 L C -0.879 175.934 176.870 -0.094 0.000 1.033 83 L CA -0.442 54.404 54.840 0.009 0.000 0.814 83 L CB 1.218 43.372 42.059 0.158 0.000 1.203 83 L HN 0.475 nan 8.230 nan 0.000 0.423 84 L N 4.682 125.834 121.223 -0.118 0.000 2.331 84 L HA 0.362 4.702 4.340 0.001 0.000 0.278 84 L C -0.227 176.457 176.870 -0.310 0.000 1.106 84 L CA 0.172 54.886 54.840 -0.210 0.000 0.824 84 L CB 0.793 42.824 42.059 -0.046 0.000 1.142 84 L HN 0.695 nan 8.230 nan 0.000 0.443 85 D N 4.434 124.477 120.400 -0.595 0.000 2.416 85 D HA 0.226 4.866 4.640 0.001 0.000 0.240 85 D C 0.315 176.499 176.300 -0.193 0.000 1.250 85 D CA 0.255 53.960 54.000 -0.493 0.000 0.967 85 D CB 0.835 41.221 40.800 -0.690 0.000 1.059 85 D HN 0.679 nan 8.370 nan 0.000 0.512 86 A N 3.853 126.599 122.820 -0.124 0.000 2.532 86 A HA 0.235 4.555 4.320 0.001 0.000 0.273 86 A C 0.888 178.197 177.584 -0.459 0.000 1.342 86 A CA -0.124 51.816 52.037 -0.162 0.000 0.929 86 A CB -0.312 18.642 19.000 -0.077 0.000 1.051 86 A HN 0.629 nan 8.150 nan 0.000 0.521 87 D N -0.947 119.277 120.400 -0.292 0.000 3.771 87 D HA -0.256 4.384 4.640 0.001 0.000 0.145 87 D C 1.245 177.348 176.300 -0.329 0.000 0.892 87 D CA 3.189 56.995 54.000 -0.325 0.000 1.080 87 D CB -0.821 39.697 40.800 -0.470 0.000 0.498 87 D HN 0.635 nan 8.370 nan 0.000 0.499 88 T N -2.274 111.993 114.554 -0.477 0.000 3.145 88 T HA 0.491 4.841 4.350 0.001 0.000 0.255 88 T C 1.241 175.760 174.700 -0.302 0.000 1.039 88 T CA 0.859 62.805 62.100 -0.257 0.000 0.928 88 T CB 0.372 69.150 68.868 -0.148 0.000 1.029 88 T HN 1.342 nan 8.240 nan 0.000 0.554 89 G N 1.271 109.727 108.800 -0.574 0.000 2.157 89 G HA2 -0.269 3.692 3.960 0.001 0.000 0.239 89 G HA3 -0.269 3.692 3.960 0.001 0.000 0.239 89 G C 0.321 174.974 174.900 -0.412 0.000 0.982 89 G CA -0.160 44.671 45.100 -0.448 0.000 0.650 89 G HN 0.633 nan 8.290 nan 0.000 0.527 90 Y N -1.858 118.248 120.300 -0.324 0.000 3.929 90 Y HA 0.009 4.560 4.550 0.001 0.000 0.225 90 Y C 1.669 177.554 175.900 -0.025 0.000 1.200 90 Y CA 1.882 59.821 58.100 -0.268 0.000 1.791 90 Y CB -1.571 36.795 38.460 -0.157 0.000 1.561 90 Y HN 1.993 nan 8.280 nan 0.000 0.657 91 G N -1.005 107.867 108.800 0.120 0.000 2.334 91 G HA2 0.255 4.215 3.960 0.001 0.000 0.249 91 G HA3 0.255 4.215 3.960 0.001 0.000 0.249 91 G C -0.512 174.435 174.900 0.079 0.000 1.327 91 G CA -0.471 44.738 45.100 0.182 0.000 0.979 91 G HN 0.576 nan 8.290 nan 0.000 0.471 92 N N -0.210 118.488 118.700 -0.004 0.000 2.443 92 N HA 0.507 5.247 4.740 0.001 0.000 0.294 92 N C 1.633 177.075 175.510 -0.113 0.000 1.289 92 N CA 0.186 53.238 53.050 0.004 0.000 0.966 92 N CB -0.307 38.206 38.487 0.044 0.000 1.122 92 N HN 1.006 nan 8.380 nan 0.000 0.569 93 F N -1.024 118.892 119.950 -0.057 0.000 2.147 93 F HA -0.160 4.368 4.527 0.001 0.000 0.301 93 F C 1.790 177.529 175.800 -0.100 0.000 1.084 93 F CA 1.712 59.654 58.000 -0.096 0.000 1.268 93 F CB -1.034 37.914 39.000 -0.087 0.000 1.009 93 F HN 0.466 nan 8.300 nan 0.000 0.486 94 N N 0.954 118.726 118.700 -1.547 0.000 2.106 94 N HA -0.185 4.556 4.740 0.001 0.000 0.188 94 N C 1.261 176.455 175.510 -0.526 0.000 1.029 94 N CA 1.925 54.315 53.050 -1.099 0.000 0.848 94 N CB -0.563 37.262 38.487 -1.103 0.000 1.007 94 N HN 0.515 nan 8.380 nan 0.000 0.423 95 N N -0.219 118.218 118.700 -0.439 0.000 2.188 95 N HA -0.025 4.716 4.740 0.001 0.000 0.184 95 N C 1.593 176.863 175.510 -0.401 0.000 1.018 95 N CA 1.199 54.013 53.050 -0.394 0.000 0.858 95 N CB -0.186 38.135 38.487 -0.276 0.000 0.989 95 N HN 0.311 nan 8.380 nan 0.000 0.426 96 A N 1.943 124.589 122.820 -0.290 0.000 1.898 96 A HA -0.162 4.159 4.320 0.001 0.000 0.216 96 A C 2.122 179.578 177.584 -0.213 0.000 1.181 96 A CA 1.388 53.291 52.037 -0.224 0.000 0.620 96 A CB -0.490 18.413 19.000 -0.162 0.000 0.819 96 A HN 0.414 nan 8.150 nan 0.000 0.442 97 R N -0.566 119.818 120.500 -0.194 0.000 2.115 97 R HA -0.028 4.312 4.340 0.001 0.000 0.226 97 R C 2.254 178.433 176.300 -0.203 0.000 1.100 97 R CA 1.276 57.282 56.100 -0.157 0.000 0.980 97 R CB -0.478 29.775 30.300 -0.077 0.000 0.875 97 R HN 0.469 nan 8.270 nan 0.000 0.445 98 R N 0.972 121.314 120.500 -0.263 0.000 2.073 98 R HA -0.120 4.220 4.340 0.001 0.000 0.234 98 R C 2.330 178.432 176.300 -0.330 0.000 1.134 98 R CA 1.395 57.333 56.100 -0.269 0.000 0.952 98 R CB -0.317 29.793 30.300 -0.317 0.000 0.850 98 R HN 0.317 nan 8.270 nan 0.000 0.433 99 L N 0.707 121.640 121.223 -0.484 0.000 2.012 99 L HA -0.144 4.197 4.340 0.001 0.000 0.210 99 L C 2.067 178.840 176.870 -0.161 0.000 1.073 99 L CA 1.606 56.217 54.840 -0.382 0.000 0.748 99 L CB -0.525 41.358 42.059 -0.294 0.000 0.891 99 L HN 0.017 nan 8.230 nan 0.000 0.431 100 V N 0.089 119.882 119.914 -0.201 0.000 2.332 100 V HA -0.290 3.831 4.120 0.001 0.000 0.248 100 V C 2.896 178.750 176.094 -0.401 0.000 1.055 100 V CA 1.923 64.038 62.300 -0.308 0.000 1.038 100 V CB -0.778 30.859 31.823 -0.310 0.000 0.651 100 V HN 0.475 nan 8.190 nan 0.000 0.450 101 R N 0.022 120.365 120.500 -0.262 0.000 2.096 101 R HA -0.080 4.260 4.340 0.001 0.000 0.235 101 R C 2.264 178.492 176.300 -0.120 0.000 1.127 101 R CA 1.044 57.024 56.100 -0.200 0.000 0.968 101 R CB -0.494 29.732 30.300 -0.124 0.000 0.861 101 R HN 0.431 nan 8.270 nan 0.000 0.440 102 K N 0.718 121.091 120.400 -0.045 0.000 2.062 102 K HA -0.005 4.316 4.320 0.001 0.000 0.205 102 K C 2.284 178.906 176.600 0.037 0.000 1.051 102 K CA 0.796 57.113 56.287 0.049 0.000 0.941 102 K CB -0.468 32.164 32.500 0.219 0.000 0.719 102 K HN 0.197 nan 8.250 nan 0.000 0.440 103 L N 0.864 122.105 121.223 0.029 0.000 2.046 103 L HA -0.177 4.163 4.340 0.001 0.000 0.208 103 L C 2.590 179.517 176.870 0.096 0.000 1.077 103 L CA 1.329 56.229 54.840 0.100 0.000 0.747 103 L CB -0.408 41.772 42.059 0.202 0.000 0.896 103 L HN 0.285 nan 8.230 nan 0.000 0.432 104 E N 0.225 120.372 120.200 -0.088 0.000 2.058 104 E HA -0.258 4.092 4.350 0.001 0.000 0.194 104 E C 1.652 178.258 176.600 0.009 0.000 0.997 104 E CA 1.633 57.990 56.400 -0.071 0.000 0.801 104 E CB 0.118 29.628 29.700 -0.316 0.000 0.746 104 E HN 0.441 nan 8.360 nan 0.000 0.450 105 D N -0.286 120.103 120.400 -0.019 0.000 2.219 105 D HA -0.109 4.531 4.640 0.001 0.000 0.205 105 D C 1.652 177.956 176.300 0.007 0.000 0.970 105 D CA 0.643 54.639 54.000 -0.006 0.000 0.851 105 D CB -0.022 40.770 40.800 -0.013 0.000 0.943 105 D HN 0.096 nan 8.370 nan 0.000 0.488 106 R N -0.381 120.131 120.500 0.020 0.000 2.297 106 R HA 0.182 4.522 4.340 0.001 0.000 0.197 106 R C 1.383 177.700 176.300 0.027 0.000 0.943 106 R CA 0.658 56.764 56.100 0.010 0.000 1.038 106 R CB 0.187 30.493 30.300 0.011 0.000 0.957 106 R HN 0.231 nan 8.270 nan 0.000 0.484 107 G N 0.453 109.289 108.800 0.061 0.000 2.176 107 G HA2 -0.249 3.711 3.960 0.001 0.000 0.232 107 G HA3 -0.249 3.711 3.960 0.001 0.000 0.232 107 G C 0.215 175.175 174.900 0.102 0.000 0.986 107 G CA 0.065 45.209 45.100 0.073 0.000 0.643 107 G HN 0.131 nan 8.290 nan 0.000 0.522 108 V N 1.045 121.044 119.914 0.141 0.000 2.740 108 V HA 0.443 4.563 4.120 0.001 0.000 0.303 108 V C 1.800 177.996 176.094 0.171 0.000 1.054 108 V CA 1.025 63.413 62.300 0.146 0.000 1.106 108 V CB 1.295 33.226 31.823 0.180 0.000 0.957 108 V HN 0.865 nan 8.190 nan 0.000 0.486 109 A N 3.449 126.258 122.820 -0.019 0.000 1.975 109 A HA 0.532 4.852 4.320 0.001 0.000 0.215 109 A C 1.044 178.169 177.584 -0.765 0.000 1.170 109 A CA 1.109 53.026 52.037 -0.199 0.000 0.656 109 A CB -0.132 18.797 19.000 -0.118 0.000 0.821 109 A HN 1.206 nan 8.150 nan 0.000 0.449 110 G N -2.955 105.390 108.800 -0.759 0.000 2.559 110 G HA2 0.635 4.596 3.960 0.001 0.000 0.291 110 G HA3 0.635 4.596 3.960 0.001 0.000 0.291 110 G C -1.398 173.290 174.900 -0.352 0.000 1.424 110 G CA 0.067 44.526 45.100 -1.068 0.000 0.786 110 G HN 1.042 nan 8.290 nan 0.000 0.485 111 A N -1.274 121.472 122.820 -0.124 0.000 2.449 111 A HA 0.686 5.007 4.320 0.001 0.000 0.302 111 A C -0.809 176.803 177.584 0.048 0.000 1.048 111 A CA -0.397 51.680 52.037 0.067 0.000 0.708 111 A CB 1.513 20.647 19.000 0.224 0.000 1.274 111 A HN 1.856 nan 8.150 nan 0.000 0.410 112 C N 3.539 122.869 119.300 0.050 0.000 2.298 112 C HA 0.787 5.248 4.460 0.001 0.000 0.323 112 C C -1.168 173.859 174.990 0.062 0.000 1.284 112 C CA -0.496 58.580 59.018 0.096 0.000 1.577 112 C CB -0.967 26.904 27.740 0.219 0.000 2.249 112 C HN 0.702 nan 8.230 nan 0.000 0.497 113 L N 6.389 127.671 121.223 0.099 0.000 2.346 113 L HA 0.591 4.931 4.340 0.001 0.000 0.276 113 L C 0.158 177.176 176.870 0.246 0.000 1.006 113 L CA 0.092 55.011 54.840 0.132 0.000 0.817 113 L CB 1.747 43.876 42.059 0.118 0.000 1.272 113 L HN 0.743 nan 8.230 nan 0.000 0.421 114 E N 0.626 120.863 120.200 0.063 0.000 2.202 114 E HA 0.359 4.709 4.350 0.001 0.000 0.272 114 E C -0.990 175.252 176.600 -0.597 0.000 0.951 114 E CA -0.669 55.629 56.400 -0.171 0.000 0.813 114 E CB 1.799 31.446 29.700 -0.088 0.000 1.151 114 E HN 0.576 nan 8.360 nan 0.000 0.398 115 D N 2.442 122.260 120.400 -0.969 0.000 2.870 115 D HA 0.073 4.713 4.640 0.001 0.000 0.241 115 D C -0.374 175.706 176.300 -0.367 0.000 1.234 115 D CA -0.246 53.090 54.000 -1.108 0.000 0.844 115 D CB -0.097 40.062 40.800 -1.069 0.000 1.051 115 D HN 0.213 nan 8.370 nan 0.000 0.469 116 K N 0.142 120.425 120.400 -0.195 0.000 2.098 116 K HA 0.357 4.677 4.320 0.001 0.000 0.257 116 K C 0.348 176.972 176.600 0.040 0.000 0.999 116 K CA -0.917 55.353 56.287 -0.029 0.000 0.924 116 K CB 1.769 34.282 32.500 0.021 0.000 1.028 116 K HN 0.117 nan 8.250 nan 0.000 0.466 117 L N 2.718 123.989 121.223 0.080 0.000 2.360 117 L HA 0.221 4.562 4.340 0.001 0.000 0.276 117 L C -0.479 176.495 176.870 0.174 0.000 1.121 117 L CA -0.125 54.779 54.840 0.105 0.000 0.845 117 L CB -0.001 42.104 42.059 0.076 0.000 1.143 117 L HN 0.492 nan 8.230 nan 0.000 0.452 118 F N 6.346 126.309 119.950 0.022 0.000 2.547 118 F HA 0.661 5.188 4.527 0.001 0.000 0.316 118 F C -2.104 173.716 175.800 0.033 0.000 1.121 118 F CA -1.548 56.467 58.000 0.025 0.000 0.911 118 F CB 1.329 40.337 39.000 0.014 0.000 1.179 118 F HN 0.288 nan 8.300 nan 0.000 0.443 119 P HA 0.284 nan 4.420 nan 0.000 0.284 119 P C -1.660 175.493 177.300 -0.245 0.000 1.292 119 P CA -0.795 61.772 63.100 -0.889 0.000 0.800 119 P CB 1.020 32.135 31.700 -0.975 0.000 1.188 120 K N -0.203 120.142 120.400 -0.092 0.000 2.419 120 K HA 0.112 4.433 4.320 0.001 0.000 0.282 120 K C 0.457 177.025 176.600 -0.052 0.000 1.056 120 K CA 0.383 56.655 56.287 -0.024 0.000 1.035 120 K CB -0.199 32.316 32.500 0.024 0.000 0.921 120 K HN 0.278 nan 8.250 nan 0.000 0.472 121 T N 2.972 117.501 114.554 -0.042 0.000 3.014 121 T HA 0.015 4.366 4.350 0.001 0.000 0.250 121 T C -0.173 174.509 174.700 -0.031 0.000 1.060 121 T CA 0.310 62.385 62.100 -0.042 0.000 1.040 121 T CB -0.260 68.585 68.868 -0.038 0.000 0.971 121 T HN 0.874 nan 8.240 nan 0.000 0.497 122 N N -0.614 118.069 118.700 -0.029 0.000 2.774 122 N HA 0.446 5.186 4.740 0.001 0.000 0.264 122 N C -1.393 174.078 175.510 -0.065 0.000 1.415 122 N CA -0.844 52.182 53.050 -0.041 0.000 0.815 122 N CB 1.672 40.136 38.487 -0.039 0.000 1.514 122 N HN -0.155 nan 8.380 nan 0.000 0.523 123 S N 0.568 116.201 115.700 -0.111 0.000 2.279 123 S HA 0.417 4.887 4.470 0.001 0.000 0.176 123 S C -1.671 172.695 174.600 -0.390 0.000 1.554 123 S CA -0.689 57.373 58.200 -0.230 0.000 1.242 123 S CB -0.658 62.456 63.200 -0.144 0.000 1.163 123 S HN 0.520 nan 8.310 nan 0.000 0.449 124 L N 4.914 125.906 121.223 -0.385 0.000 2.319 124 L HA 0.584 4.925 4.340 0.001 0.000 0.281 124 L C -0.359 176.309 176.870 -0.337 0.000 1.005 124 L CA -0.620 54.034 54.840 -0.310 0.000 0.828 124 L CB 0.971 42.951 42.059 -0.131 0.000 1.227 124 L HN 0.656 nan 8.230 nan 0.000 0.415 125 H N 1.979 121.045 119.070 -0.005 0.000 2.539 125 H HA 0.165 4.722 4.556 0.001 0.000 0.293 125 H C -0.484 174.834 175.328 -0.016 0.000 1.156 125 H CA -0.601 55.441 56.048 -0.010 0.000 1.012 125 H CB -0.482 29.276 29.762 -0.007 0.000 1.600 125 H HN 0.644 nan 8.280 nan 0.000 0.538 126 D N -1.248 119.180 120.400 0.046 0.000 2.447 126 D HA 0.118 4.758 4.640 0.001 0.000 0.265 126 D C 1.744 178.044 176.300 0.001 0.000 1.250 126 D CA -0.538 53.474 54.000 0.019 0.000 1.046 126 D CB 0.311 41.108 40.800 -0.004 0.000 1.095 126 D HN 0.042 nan 8.370 nan 0.000 0.555 127 G N -1.711 107.078 108.800 -0.018 0.000 2.920 127 G HA2 -0.096 3.865 3.960 0.001 0.000 0.208 127 G HA3 -0.096 3.865 3.960 0.001 0.000 0.208 127 G C 0.619 175.469 174.900 -0.082 0.000 1.159 127 G CA -0.134 44.942 45.100 -0.041 0.000 0.784 127 G HN 0.613 nan 8.290 nan 0.000 0.535 128 R N 0.041 120.491 120.500 -0.084 0.000 2.811 128 R HA 0.447 4.788 4.340 0.001 0.000 0.265 128 R C 0.128 176.280 176.300 -0.246 0.000 1.026 128 R CA 0.069 56.086 56.100 -0.139 0.000 1.142 128 R CB 0.424 30.674 30.300 -0.083 0.000 1.027 128 R HN -0.038 nan 8.270 nan 0.000 0.465 129 A N 2.485 125.018 122.820 -0.478 0.000 2.388 129 A HA 0.133 4.454 4.320 0.001 0.000 0.257 129 A C -0.265 177.009 177.584 -0.515 0.000 1.095 129 A CA -0.547 50.989 52.037 -0.834 0.000 0.791 129 A CB 0.384 18.189 19.000 -1.992 0.000 1.029 129 A HN 0.811 nan 8.150 nan 0.000 0.489 130 Q N 2.801 122.425 119.800 -0.293 0.000 2.288 130 Q HA 0.278 4.618 4.340 0.001 0.000 0.258 130 Q C -2.211 173.986 176.000 0.329 0.000 0.957 130 Q CA -1.774 54.043 55.803 0.024 0.000 0.919 130 Q CB 0.751 29.509 28.738 0.034 0.000 1.185 130 Q HN 0.544 nan 8.270 nan 0.000 0.408 131 P HA -0.016 nan 4.420 nan 0.000 0.267 131 P C -0.768 176.669 177.300 0.229 0.000 1.200 131 P CA 0.410 63.718 63.100 0.347 0.000 0.772 131 P CB 0.877 32.697 31.700 0.200 0.000 0.855 132 L N 1.059 122.371 121.223 0.150 0.000 2.260 132 L HA 0.664 5.004 4.340 0.001 0.000 0.265 132 L C 0.780 177.665 176.870 0.024 0.000 1.015 132 L CA -1.558 53.326 54.840 0.072 0.000 0.826 132 L CB 1.107 43.189 42.059 0.038 0.000 1.373 132 L HN 0.318 nan 8.230 nan 0.000 0.450 133 A N 0.223 123.046 122.820 0.004 0.000 2.520 133 A HA 0.046 4.367 4.320 0.001 0.000 0.235 133 A C -0.304 177.307 177.584 0.045 0.000 1.065 133 A CA -0.049 52.010 52.037 0.036 0.000 0.764 133 A CB -0.154 18.872 19.000 0.043 0.000 1.002 133 A HN 0.755 nan 8.150 nan 0.000 0.502 134 D N 1.158 121.596 120.400 0.063 0.000 2.493 134 D HA 0.068 4.708 4.640 0.001 0.000 0.240 134 D C 1.152 177.524 176.300 0.120 0.000 1.142 134 D CA 0.248 54.282 54.000 0.056 0.000 0.872 134 D CB 0.195 41.027 40.800 0.053 0.000 1.173 134 D HN 0.379 nan 8.370 nan 0.000 0.467 135 I N 2.519 123.155 120.570 0.109 0.000 2.208 135 I HA -0.230 3.940 4.170 0.001 0.000 0.245 135 I C 2.199 178.468 176.117 0.253 0.000 1.097 135 I CA 1.215 62.651 61.300 0.227 0.000 1.363 135 I CB -0.369 37.697 38.000 0.111 0.000 1.051 135 I HN 0.662 nan 8.210 nan 0.000 0.413 136 E N 1.180 121.460 120.200 0.133 0.000 2.106 136 E HA -0.281 4.069 4.350 0.001 0.000 0.192 136 E C 2.157 178.807 176.600 0.084 0.000 0.984 136 E CA 1.239 57.698 56.400 0.097 0.000 0.806 136 E CB -0.029 29.698 29.700 0.045 0.000 0.750 136 E HN 0.465 nan 8.360 nan 0.000 0.458 137 E N -0.351 119.905 120.200 0.094 0.000 2.051 137 E HA -0.211 4.139 4.350 0.001 0.000 0.192 137 E C 1.891 178.542 176.600 0.086 0.000 0.991 137 E CA 1.081 57.530 56.400 0.081 0.000 0.799 137 E CB -0.233 29.528 29.700 0.102 0.000 0.748 137 E HN 0.321 nan 8.360 nan 0.000 0.449 138 F N 1.096 121.032 119.950 -0.023 0.000 2.186 138 F HA -0.022 4.506 4.527 0.001 0.000 0.299 138 F C 2.167 177.857 175.800 -0.183 0.000 1.090 138 F CA 1.367 59.279 58.000 -0.147 0.000 1.307 138 F CB -0.456 38.373 39.000 -0.285 0.000 1.019 138 F HN 0.093 nan 8.300 nan 0.000 0.489 139 A N 0.330 123.156 122.820 0.010 0.000 1.902 139 A HA -0.146 4.174 4.320 0.001 0.000 0.217 139 A C 2.280 179.804 177.584 -0.101 0.000 1.181 139 A CA 1.743 53.790 52.037 0.017 0.000 0.623 139 A CB -1.138 17.986 19.000 0.207 0.000 0.818 139 A HN 0.462 nan 8.150 nan 0.000 0.443 140 L N -0.781 120.392 121.223 -0.083 0.000 2.141 140 L HA -0.173 4.168 4.340 0.001 0.000 0.209 140 L C 2.567 179.348 176.870 -0.148 0.000 1.094 140 L CA 1.769 56.541 54.840 -0.112 0.000 0.763 140 L CB -0.357 41.633 42.059 -0.115 0.000 0.908 140 L HN 0.535 nan 8.230 nan 0.000 0.437 141 K N 0.761 121.043 120.400 -0.198 0.000 2.026 141 K HA -0.181 4.139 4.320 0.001 0.000 0.208 141 K C 2.074 178.501 176.600 -0.287 0.000 1.048 141 K CA 1.338 57.503 56.287 -0.203 0.000 0.929 141 K CB 0.002 32.309 32.500 -0.323 0.000 0.713 141 K HN 0.037 nan 8.250 nan 0.000 0.439 142 I N 2.008 122.301 120.570 -0.461 0.000 2.163 142 I HA -0.271 3.900 4.170 0.001 0.000 0.243 142 I C 2.455 178.480 176.117 -0.153 0.000 1.085 142 I CA 1.587 62.682 61.300 -0.341 0.000 1.347 142 I CB -1.057 36.745 38.000 -0.331 0.000 1.044 142 I HN 0.391 nan 8.210 nan 0.000 0.408 143 K N 1.067 121.394 120.400 -0.122 0.000 2.063 143 K HA -0.177 4.143 4.320 0.001 0.000 0.208 143 K C 2.195 178.762 176.600 -0.055 0.000 1.048 143 K CA 1.640 57.887 56.287 -0.067 0.000 0.928 143 K CB -0.005 32.457 32.500 -0.063 0.000 0.713 143 K HN 0.255 nan 8.250 nan 0.000 0.442 144 A N 0.811 123.597 122.820 -0.057 0.000 1.902 144 A HA -0.178 4.142 4.320 0.001 0.000 0.217 144 A C 2.442 180.024 177.584 -0.004 0.000 1.181 144 A CA 1.693 53.730 52.037 0.001 0.000 0.623 144 A CB -0.970 18.101 19.000 0.118 0.000 0.818 144 A HN 0.568 nan 8.150 nan 0.000 0.443 145 C N -0.451 118.827 119.300 -0.036 0.000 2.432 145 C HA -0.054 4.406 4.460 0.001 0.000 0.277 145 C C 2.724 177.700 174.990 -0.023 0.000 1.249 145 C CA 1.146 60.137 59.018 -0.045 0.000 1.725 145 C CB -0.768 26.942 27.740 -0.051 0.000 2.028 145 C HN 0.502 nan 8.230 nan 0.000 0.477 146 K N 1.158 121.553 120.400 -0.007 0.000 2.063 146 K HA -0.125 4.195 4.320 0.001 0.000 0.208 146 K C 1.379 177.980 176.600 0.002 0.000 1.048 146 K CA 1.519 57.816 56.287 0.016 0.000 0.928 146 K CB -0.868 31.642 32.500 0.016 0.000 0.713 146 K HN 0.516 nan 8.250 nan 0.000 0.442 147 D N 0.170 120.565 120.400 -0.010 0.000 2.264 147 D HA -0.042 4.598 4.640 0.001 0.000 0.208 147 D C 1.478 177.768 176.300 -0.016 0.000 0.966 147 D CA 0.796 54.790 54.000 -0.011 0.000 0.864 147 D CB 0.082 40.873 40.800 -0.015 0.000 0.933 147 D HN 0.050 nan 8.370 nan 0.000 0.499 148 S N 0.220 115.904 115.700 -0.027 0.000 2.503 148 S HA -0.025 4.446 4.470 0.001 0.000 0.217 148 S C 0.859 175.413 174.600 -0.076 0.000 0.999 148 S CA -0.220 57.953 58.200 -0.046 0.000 0.914 148 S CB 0.078 63.245 63.200 -0.055 0.000 0.782 148 S HN 0.412 nan 8.310 nan 0.000 0.520 149 Q N 1.525 121.277 119.800 -0.080 0.000 2.364 149 Q HA 0.195 4.536 4.340 0.001 0.000 0.267 149 Q C 0.716 176.681 176.000 -0.059 0.000 0.999 149 Q CA 0.531 56.266 55.803 -0.113 0.000 0.886 149 Q CB 0.139 28.829 28.738 -0.080 0.000 1.243 149 Q HN 0.253 nan 8.270 nan 0.000 0.415 150 T N -2.623 111.890 114.554 -0.067 0.000 3.044 150 T HA 0.022 4.372 4.350 0.001 0.000 0.250 150 T C -0.005 174.694 174.700 -0.001 0.000 1.081 150 T CA 0.150 62.232 62.100 -0.030 0.000 1.040 150 T CB 0.298 69.144 68.868 -0.036 0.000 0.962 150 T HN 0.615 nan 8.240 nan 0.000 0.506 151 D N 2.736 123.146 120.400 0.017 0.000 2.427 151 D HA 0.292 4.932 4.640 0.001 0.000 0.226 151 D C -1.608 174.748 176.300 0.093 0.000 1.076 151 D CA -2.609 51.430 54.000 0.065 0.000 0.849 151 D CB 2.256 43.122 40.800 0.111 0.000 1.052 151 D HN -0.015 nan 8.370 nan 0.000 0.515 152 P HA -0.095 nan 4.420 nan 0.000 0.223 152 P C 0.256 177.608 177.300 0.087 0.000 1.144 152 P CA 0.726 63.867 63.100 0.068 0.000 0.783 152 P CB 0.633 32.360 31.700 0.045 0.000 0.771 153 D N -1.429 119.029 120.400 0.097 0.000 2.350 153 D HA 0.056 4.697 4.640 0.001 0.000 0.213 153 D C 0.529 176.889 176.300 0.101 0.000 1.031 153 D CA -0.255 53.794 54.000 0.082 0.000 0.861 153 D CB -0.629 40.205 40.800 0.057 0.000 0.926 153 D HN 0.128 nan 8.370 nan 0.000 0.520 154 F N 1.454 121.413 119.950 0.014 0.000 2.602 154 F HA -0.018 4.509 4.527 0.001 0.000 0.367 154 F C 0.279 176.088 175.800 0.015 0.000 1.126 154 F CA -0.326 57.682 58.000 0.014 0.000 1.321 154 F CB 0.418 39.422 39.000 0.007 0.000 1.094 154 F HN -0.089 nan 8.300 nan 0.000 0.594 155 C N 6.898 125.900 119.300 -0.496 0.000 2.376 155 C HA 0.571 5.032 4.460 0.001 0.000 0.335 155 C C -0.336 174.561 174.990 -0.155 0.000 1.229 155 C CA -0.985 57.898 59.018 -0.224 0.000 1.867 155 C CB 0.742 28.359 27.740 -0.204 0.000 2.319 155 C HN 0.435 nan 8.230 nan 0.000 0.515 156 I N 3.572 124.152 120.570 0.016 0.000 2.382 156 I HA 0.342 4.513 4.170 0.001 0.000 0.285 156 I C -0.222 175.919 176.117 0.041 0.000 1.007 156 I CA -0.210 61.124 61.300 0.057 0.000 1.142 156 I CB 1.271 39.319 38.000 0.079 0.000 1.289 156 I HN 0.329 nan 8.210 nan 0.000 0.453 157 V N 5.645 125.585 119.914 0.044 0.000 2.427 157 V HA 0.635 4.755 4.120 0.001 0.000 0.286 157 V C 0.515 176.670 176.094 0.101 0.000 1.034 157 V CA -0.683 61.654 62.300 0.062 0.000 0.893 157 V CB 1.702 33.556 31.823 0.052 0.000 0.982 157 V HN 0.826 nan 8.190 nan 0.000 0.452 158 A N 5.428 128.331 122.820 0.138 0.000 2.249 158 A HA 0.646 4.966 4.320 0.001 0.000 0.314 158 A C 0.091 177.783 177.584 0.181 0.000 1.290 158 A CA -0.595 51.585 52.037 0.238 0.000 0.893 158 A CB 0.270 19.490 19.000 0.365 0.000 1.165 158 A HN 0.864 nan 8.150 nan 0.000 0.530 159 R N 3.166 123.743 120.500 0.127 0.000 2.202 159 R HA 0.469 4.809 4.340 0.001 0.000 0.334 159 R C -1.332 174.973 176.300 0.007 0.000 1.036 159 R CA -0.246 55.876 56.100 0.037 0.000 0.878 159 R CB 0.624 30.942 30.300 0.029 0.000 1.067 159 R HN 0.415 nan 8.270 nan 0.000 0.457 160 V N 5.314 125.227 119.914 -0.003 0.000 2.406 160 V HA 0.111 4.231 4.120 0.001 0.000 0.272 160 V C 0.587 176.669 176.094 -0.021 0.000 1.043 160 V CA -0.207 62.082 62.300 -0.019 0.000 0.915 160 V CB 1.434 33.175 31.823 -0.138 0.000 0.988 160 V HN 0.879 nan 8.190 nan 0.000 0.466 161 E N 3.270 123.461 120.200 -0.015 0.000 2.444 161 E HA 0.157 4.507 4.350 0.001 0.000 0.191 161 E C 1.831 178.477 176.600 0.076 0.000 1.041 161 E CA 0.455 56.879 56.400 0.041 0.000 0.883 161 E CB 0.766 30.485 29.700 0.032 0.000 1.024 161 E HN 0.815 nan 8.360 nan 0.000 0.470 162 A N 0.731 123.559 122.820 0.013 0.000 1.892 162 A HA -0.204 4.116 4.320 0.001 0.000 0.218 162 A C 1.782 179.393 177.584 0.045 0.000 1.188 162 A CA 1.295 53.356 52.037 0.041 0.000 0.631 162 A CB -0.627 18.254 19.000 -0.199 0.000 0.822 162 A HN 0.153 nan 8.150 nan 0.000 0.447 163 F N 0.118 120.099 119.950 0.053 0.000 2.113 163 F HA -0.122 4.405 4.527 0.001 0.000 0.297 163 F C 2.276 178.062 175.800 -0.023 0.000 1.103 163 F CA 0.877 58.883 58.000 0.010 0.000 1.248 163 F CB -0.415 38.563 39.000 -0.035 0.000 0.999 163 F HN 0.109 nan 8.300 nan 0.000 0.475 164 I N 0.136 120.805 120.570 0.164 0.000 2.208 164 I HA -0.264 3.907 4.170 0.001 0.000 0.245 164 I C 2.523 178.658 176.117 0.030 0.000 1.097 164 I CA 1.585 62.921 61.300 0.060 0.000 1.363 164 I CB -1.949 36.081 38.000 0.051 0.000 1.051 164 I HN 0.077 nan 8.210 nan 0.000 0.413 165 A N -0.095 122.752 122.820 0.046 0.000 2.209 165 A HA 0.225 4.545 4.320 0.001 0.000 0.212 165 A C 1.975 179.389 177.584 -0.283 0.000 1.158 165 A CA 1.206 53.228 52.037 -0.025 0.000 0.742 165 A CB -0.652 18.443 19.000 0.158 0.000 0.790 165 A HN 0.630 nan 8.150 nan 0.000 0.472 166 G N -3.185 105.476 108.800 -0.231 0.000 2.179 166 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 166 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 166 G C 0.034 174.680 174.900 -0.422 0.000 0.990 166 G CA -0.019 44.873 45.100 -0.346 0.000 0.646 166 G HN 0.461 nan 8.290 nan 0.000 0.517 167 W N 0.154 121.440 121.300 -0.023 0.000 2.030 167 W HA 0.634 5.294 4.660 0.001 0.000 0.412 167 W C 1.123 177.590 176.519 -0.087 0.000 1.715 167 W CA 0.091 57.398 57.345 -0.063 0.000 1.895 167 W CB 0.446 29.842 29.460 -0.107 0.000 1.381 167 W HN 0.373 nan 8.180 nan 0.000 0.717 168 G N -0.537 108.354 108.800 0.151 0.000 2.887 168 G HA2 0.341 4.301 3.960 0.001 0.000 0.277 168 G HA3 0.341 4.301 3.960 0.001 0.000 0.277 168 G C -0.111 174.665 174.900 -0.207 0.000 1.346 168 G CA -0.738 44.386 45.100 0.041 0.000 1.058 168 G HN 0.568 nan 8.290 nan 0.000 0.535 169 L N -0.248 120.975 121.223 -0.000 0.000 2.081 169 L HA -0.119 4.222 4.340 0.001 0.000 0.212 169 L C 2.038 178.908 176.870 0.001 0.000 1.080 169 L CA 3.023 57.893 54.840 0.050 0.000 0.754 169 L CB -0.603 41.636 42.059 0.300 0.000 0.893 169 L HN 0.717 nan 8.230 nan 0.000 0.433 170 D N -1.196 119.212 120.400 0.014 0.000 2.117 170 D HA -0.257 4.384 4.640 0.001 0.000 0.197 170 D C 2.082 178.355 176.300 -0.045 0.000 0.987 170 D CA 1.193 55.198 54.000 0.009 0.000 0.829 170 D CB -0.005 40.806 40.800 0.018 0.000 0.961 170 D HN 0.499 nan 8.370 nan 0.000 0.460 171 E N -0.059 120.084 120.200 -0.094 0.000 2.072 171 E HA -0.044 4.307 4.350 0.001 0.000 0.191 171 E C 1.860 178.339 176.600 -0.201 0.000 0.985 171 E CA 1.309 57.613 56.400 -0.159 0.000 0.801 171 E CB -0.528 29.074 29.700 -0.163 0.000 0.750 171 E HN 0.312 nan 8.360 nan 0.000 0.452 172 A N 0.364 123.010 122.820 -0.290 0.000 1.902 172 A HA -0.143 4.177 4.320 0.001 0.000 0.217 172 A C 2.188 179.725 177.584 -0.078 0.000 1.181 172 A CA 1.531 53.363 52.037 -0.342 0.000 0.623 172 A CB -0.773 17.791 19.000 -0.726 0.000 0.818 172 A HN 0.371 nan 8.150 nan 0.000 0.443 173 L N -0.268 121.016 121.223 0.102 0.000 2.027 173 L HA -0.096 4.245 4.340 0.001 0.000 0.206 173 L C 2.274 179.226 176.870 0.137 0.000 1.074 173 L CA 2.165 57.173 54.840 0.280 0.000 0.745 173 L CB -0.503 41.685 42.059 0.216 0.000 0.898 173 L HN 0.332 nan 8.230 nan 0.000 0.433 174 K N -0.930 119.474 120.400 0.008 0.000 2.063 174 K HA -0.186 4.134 4.320 0.001 0.000 0.208 174 K C 2.217 178.724 176.600 -0.156 0.000 1.048 174 K CA 1.738 57.995 56.287 -0.051 0.000 0.928 174 K CB -0.165 32.286 32.500 -0.081 0.000 0.713 174 K HN 0.305 nan 8.250 nan 0.000 0.442 175 R N 0.206 120.540 120.500 -0.276 0.000 2.062 175 R HA -0.043 4.298 4.340 0.001 0.000 0.229 175 R C 2.450 178.248 176.300 -0.836 0.000 1.128 175 R CA 1.141 56.845 56.100 -0.660 0.000 0.960 175 R CB -0.378 29.606 30.300 -0.527 0.000 0.855 175 R HN 0.174 nan 8.270 nan 0.000 0.432 176 A N 1.646 124.260 122.820 -0.345 0.000 1.892 176 A HA -0.248 4.073 4.320 0.001 0.000 0.218 176 A C 1.940 179.627 177.584 0.171 0.000 1.188 176 A CA 1.747 53.711 52.037 -0.122 0.000 0.631 176 A CB -0.463 18.499 19.000 -0.063 0.000 0.822 176 A HN 0.369 nan 8.150 nan 0.000 0.447 177 E N -0.339 120.026 120.200 0.275 0.000 2.072 177 E HA -0.077 4.274 4.350 0.001 0.000 0.191 177 E C 2.330 179.002 176.600 0.120 0.000 0.985 177 E CA 0.883 57.446 56.400 0.271 0.000 0.801 177 E CB -0.322 29.478 29.700 0.167 0.000 0.750 177 E HN 0.625 nan 8.360 nan 0.000 0.452 178 A N 1.011 123.823 122.820 -0.013 0.000 1.902 178 A HA -0.190 4.131 4.320 0.001 0.000 0.217 178 A C 1.836 179.558 177.584 0.230 0.000 1.181 178 A CA 1.324 53.388 52.037 0.045 0.000 0.623 178 A CB -0.672 18.322 19.000 -0.010 0.000 0.818 178 A HN 0.235 nan 8.150 nan 0.000 0.443 179 Y N -0.523 119.873 120.300 0.160 0.000 2.263 179 Y HA -0.044 4.507 4.550 0.001 0.000 0.292 179 Y C 2.415 178.399 175.900 0.140 0.000 1.130 179 Y CA 1.134 59.325 58.100 0.152 0.000 1.179 179 Y CB -0.969 37.617 38.460 0.211 0.000 0.998 179 Y HN 0.369 nan 8.280 nan 0.000 0.532 180 R N 1.198 121.899 120.500 0.336 0.000 2.075 180 R HA -0.096 4.244 4.340 0.001 0.000 0.232 180 R C 1.581 177.992 176.300 0.184 0.000 1.126 180 R CA 1.623 57.896 56.100 0.289 0.000 0.963 180 R CB -0.525 30.028 30.300 0.421 0.000 0.858 180 R HN 0.198 nan 8.270 nan 0.000 0.435 181 N N 0.379 119.172 118.700 0.155 0.000 2.309 181 N HA -0.074 4.667 4.740 0.001 0.000 0.182 181 N C 1.201 176.763 175.510 0.086 0.000 1.018 181 N CA 1.364 54.470 53.050 0.093 0.000 0.876 181 N CB -0.256 38.273 38.487 0.070 0.000 0.972 181 N HN 0.364 nan 8.380 nan 0.000 0.434 182 A N -0.085 122.805 122.820 0.116 0.000 2.206 182 A HA 0.357 4.677 4.320 0.001 0.000 0.211 182 A C 1.500 179.118 177.584 0.055 0.000 1.158 182 A CA 1.036 53.120 52.037 0.078 0.000 0.761 182 A CB -0.280 18.774 19.000 0.091 0.000 0.801 182 A HN 0.345 nan 8.150 nan 0.000 0.473 183 G N -2.431 106.416 108.800 0.079 0.000 2.168 183 G HA2 0.182 4.142 3.960 0.001 0.000 0.197 183 G HA3 0.182 4.142 3.960 0.001 0.000 0.197 183 G C 0.373 175.320 174.900 0.078 0.000 0.997 183 G CA 0.041 45.180 45.100 0.066 0.000 0.658 183 G HN 1.507 nan 8.290 nan 0.000 0.513 184 A N 0.394 123.280 122.820 0.110 0.000 2.540 184 A HA 0.462 4.782 4.320 0.001 0.000 0.239 184 A C 1.209 178.861 177.584 0.113 0.000 1.061 184 A CA 0.977 53.082 52.037 0.114 0.000 0.758 184 A CB 0.237 19.343 19.000 0.176 0.000 0.991 184 A HN 0.276 nan 8.150 nan 0.000 0.502 185 D N 0.639 121.089 120.400 0.084 0.000 2.317 185 D HA 0.260 4.900 4.640 0.001 0.000 0.211 185 D C 0.634 176.983 176.300 0.083 0.000 0.966 185 D CA 1.709 55.752 54.000 0.071 0.000 0.876 185 D CB 0.227 41.049 40.800 0.037 0.000 0.927 185 D HN 0.752 nan 8.370 nan 0.000 0.519 186 A N 0.154 123.029 122.820 0.091 0.000 2.597 186 A HA 0.492 4.813 4.320 0.001 0.000 0.292 186 A C -1.702 175.927 177.584 0.076 0.000 1.057 186 A CA -0.633 51.456 52.037 0.086 0.000 0.674 186 A CB 1.271 20.288 19.000 0.030 0.000 1.278 186 A HN -0.061 nan 8.150 nan 0.000 0.416 187 I N 1.390 121.976 120.570 0.026 0.000 2.378 187 I HA 0.377 4.548 4.170 0.001 0.000 0.291 187 I C -0.460 175.575 176.117 -0.137 0.000 0.992 187 I CA -0.355 60.912 61.300 -0.055 0.000 1.154 187 I CB 1.330 39.199 38.000 -0.219 0.000 1.315 187 I HN 0.678 nan 8.210 nan 0.000 0.448 188 L N 7.305 128.460 121.223 -0.114 0.000 2.255 188 L HA 0.403 4.743 4.340 0.001 0.000 0.289 188 L C -0.426 176.329 176.870 -0.192 0.000 1.046 188 L CA -0.542 54.202 54.840 -0.159 0.000 0.816 188 L CB 0.887 42.871 42.059 -0.125 0.000 1.197 188 L HN 0.549 nan 8.230 nan 0.000 0.427 189 M N 5.288 124.735 119.600 -0.255 0.000 2.080 189 M HA 0.353 4.833 4.480 0.001 0.000 0.350 189 M C -1.010 175.268 176.300 -0.036 0.000 1.173 189 M CA 0.002 55.132 55.300 -0.283 0.000 1.052 189 M CB 0.487 32.737 32.600 -0.584 0.000 1.577 189 M HN 0.521 nan 8.290 nan 0.000 0.455 190 H N 2.091 121.118 119.070 -0.073 0.000 2.710 190 H HA 0.909 5.465 4.556 0.001 0.000 0.361 190 H C -1.200 174.164 175.328 0.060 0.000 1.175 190 H CA -0.639 55.405 56.048 -0.006 0.000 1.206 190 H CB 1.549 31.307 29.762 -0.006 0.000 1.750 190 H HN 0.766 nan 8.280 nan 0.000 0.553 191 S N 1.010 116.490 115.700 -0.367 0.000 2.579 191 S HA 0.310 4.780 4.470 0.001 0.000 0.272 191 S C -0.091 174.288 174.600 -0.369 0.000 1.141 191 S CA -0.787 57.248 58.200 -0.275 0.000 0.843 191 S CB 1.993 65.052 63.200 -0.235 0.000 1.122 191 S HN 0.749 nan 8.310 nan 0.000 0.468 192 K N 0.067 120.363 120.400 -0.174 0.000 2.354 192 K HA 0.292 4.612 4.320 0.001 0.000 0.194 192 K C 0.077 176.665 176.600 -0.019 0.000 1.038 192 K CA -0.399 55.827 56.287 -0.102 0.000 1.052 192 K CB -0.052 32.414 32.500 -0.056 0.000 0.861 192 K HN 0.391 nan 8.250 nan 0.000 0.535 193 K N 0.969 121.356 120.400 -0.022 0.000 2.336 193 K HA 0.094 4.415 4.320 0.001 0.000 0.262 193 K C 0.523 177.184 176.600 0.103 0.000 0.992 193 K CA 0.264 56.555 56.287 0.007 0.000 0.927 193 K CB 0.665 33.126 32.500 -0.064 0.000 0.956 193 K HN 0.204 nan 8.250 nan 0.000 0.495 194 A N 1.951 124.822 122.820 0.085 0.000 2.415 194 A HA 0.051 4.371 4.320 0.001 0.000 0.248 194 A C -0.478 177.182 177.584 0.125 0.000 1.299 194 A CA 0.190 52.304 52.037 0.129 0.000 0.899 194 A CB -0.601 18.445 19.000 0.077 0.000 0.997 194 A HN 0.821 nan 8.150 nan 0.000 0.506 195 D N -2.898 117.545 120.400 0.072 0.000 2.579 195 D HA 0.423 5.064 4.640 0.001 0.000 0.257 195 D C -2.805 173.354 176.300 -0.236 0.000 1.176 195 D CA -1.493 52.502 54.000 -0.008 0.000 0.914 195 D CB 1.195 41.970 40.800 -0.042 0.000 1.431 195 D HN -0.149 nan 8.370 nan 0.000 0.454 196 P HA 0.027 nan 4.420 nan 0.000 0.256 196 P C 0.691 177.821 177.300 -0.284 0.000 1.384 196 P CA -0.013 62.768 63.100 -0.532 0.000 0.879 196 P CB 0.147 31.708 31.700 -0.231 0.000 1.403 197 S N 0.116 115.688 115.700 -0.213 0.000 2.359 197 S HA -0.211 4.259 4.470 0.001 0.000 0.224 197 S C 1.583 176.048 174.600 -0.226 0.000 1.035 197 S CA 1.452 59.560 58.200 -0.154 0.000 1.018 197 S CB -1.217 61.914 63.200 -0.115 0.000 0.876 197 S HN 0.056 nan 8.310 nan 0.000 0.448 198 D N 1.860 122.020 120.400 -0.401 0.000 2.123 198 D HA -0.053 4.587 4.640 0.001 0.000 0.196 198 D C 2.035 178.034 176.300 -0.501 0.000 0.992 198 D CA 1.085 54.630 54.000 -0.759 0.000 0.833 198 D CB -0.353 39.696 40.800 -1.252 0.000 0.954 198 D HN 0.343 nan 8.370 nan 0.000 0.455 199 I N 1.249 121.614 120.570 -0.342 0.000 2.226 199 I HA -0.181 3.990 4.170 0.001 0.000 0.245 199 I C 2.216 178.331 176.117 -0.005 0.000 1.100 199 I CA 1.036 62.258 61.300 -0.130 0.000 1.374 199 I CB -1.110 36.804 38.000 -0.143 0.000 1.057 199 I HN 0.102 nan 8.210 nan 0.000 0.413 200 E N 0.868 121.041 120.200 -0.046 0.000 2.077 200 E HA -0.161 4.189 4.350 0.001 0.000 0.193 200 E C 2.364 178.988 176.600 0.041 0.000 0.989 200 E CA 1.376 57.780 56.400 0.007 0.000 0.800 200 E CB -0.105 29.614 29.700 0.031 0.000 0.746 200 E HN 0.483 nan 8.360 nan 0.000 0.452 201 A N 0.793 123.636 122.820 0.039 0.000 1.902 201 A HA -0.189 4.131 4.320 0.001 0.000 0.217 201 A C 1.965 179.657 177.584 0.181 0.000 1.181 201 A CA 1.098 53.196 52.037 0.101 0.000 0.623 201 A CB -0.658 18.412 19.000 0.117 0.000 0.818 201 A HN 0.340 nan 8.150 nan 0.000 0.443 202 F N 0.168 120.181 119.950 0.105 0.000 2.113 202 F HA -0.152 4.375 4.527 0.001 0.000 0.297 202 F C 2.209 178.090 175.800 0.134 0.000 1.103 202 F CA 1.825 59.918 58.000 0.155 0.000 1.248 202 F CB -0.200 38.890 39.000 0.150 0.000 0.999 202 F HN 0.080 nan 8.300 nan 0.000 0.475 203 M N 0.342 119.968 119.600 0.044 0.000 2.159 203 M HA -0.185 4.295 4.480 0.001 0.000 0.263 203 M C 2.184 178.472 176.300 -0.020 0.000 1.063 203 M CA 1.350 56.645 55.300 -0.008 0.000 1.110 203 M CB -1.356 31.284 32.600 0.067 0.000 1.374 203 M HN 0.096 nan 8.290 nan 0.000 0.411 204 K N 0.699 121.097 120.400 -0.005 0.000 2.002 204 K HA -0.028 4.293 4.320 0.001 0.000 0.209 204 K C 1.899 178.484 176.600 -0.024 0.000 1.048 204 K CA 1.814 58.101 56.287 -0.001 0.000 0.930 204 K CB -0.399 32.113 32.500 0.019 0.000 0.714 204 K HN 0.283 nan 8.250 nan 0.000 0.438 205 A N 0.519 123.316 122.820 -0.039 0.000 1.968 205 A HA -0.135 4.185 4.320 0.001 0.000 0.217 205 A C 2.144 179.682 177.584 -0.078 0.000 1.169 205 A CA 0.953 52.964 52.037 -0.044 0.000 0.638 205 A CB -1.010 17.991 19.000 0.001 0.000 0.812 205 A HN 0.675 nan 8.150 nan 0.000 0.446 206 W N 0.815 121.818 121.300 -0.496 0.000 2.350 206 W HA -0.204 4.456 4.660 0.001 0.000 0.289 206 W C -0.201 176.165 176.519 -0.256 0.000 1.215 206 W CA 1.428 58.445 57.345 -0.546 0.000 1.236 206 W CB -0.136 28.783 29.460 -0.902 0.000 1.130 206 W HN 0.517 nan 8.180 nan 0.000 0.541 207 N N 1.166 119.775 118.700 -0.151 0.000 2.721 207 N HA -0.314 4.427 4.740 0.001 0.000 0.249 207 N C -0.161 175.152 175.510 -0.327 0.000 1.072 207 N CA 1.777 54.702 53.050 -0.207 0.000 0.710 207 N CB -2.354 36.009 38.487 -0.208 0.000 0.993 207 N HN 0.437 nan 8.380 nan 0.000 0.547 208 N N -0.006 118.522 118.700 -0.287 0.000 2.686 208 N HA -0.243 4.497 4.740 0.001 0.000 0.261 208 N C 0.596 175.808 175.510 -0.498 0.000 1.001 208 N CA 1.314 54.224 53.050 -0.232 0.000 0.764 208 N CB -0.574 37.881 38.487 -0.054 0.000 0.898 208 N HN 0.586 nan 8.380 nan 0.000 0.544 209 Q N -0.786 118.271 119.800 -1.238 0.000 2.432 209 Q HA 0.209 4.550 4.340 0.001 0.000 0.205 209 Q C 1.054 176.840 176.000 -0.357 0.000 0.945 209 Q CA 0.777 56.022 55.803 -0.929 0.000 0.924 209 Q CB 0.520 28.386 28.738 -1.454 0.000 1.016 209 Q HN 0.602 nan 8.270 nan 0.000 0.503 210 G N 0.552 109.401 108.800 0.081 0.000 2.368 210 G HA2 0.285 4.246 3.960 0.001 0.000 0.293 210 G HA3 0.285 4.246 3.960 0.001 0.000 0.293 210 G C -3.218 171.993 174.900 0.517 0.000 1.467 210 G CA -1.181 44.143 45.100 0.373 0.000 0.804 210 G HN -0.280 nan 8.290 nan 0.000 0.535 211 P HA 0.376 nan 4.420 nan 0.000 0.268 211 P C -0.391 176.999 177.300 0.151 0.000 1.205 211 P CA -0.211 62.998 63.100 0.182 0.000 0.771 211 P CB 1.217 32.971 31.700 0.089 0.000 0.858 212 V N 4.226 124.183 119.914 0.072 0.000 2.495 212 V HA 0.344 4.464 4.120 0.001 0.000 0.298 212 V C 0.072 176.102 176.094 -0.106 0.000 1.031 212 V CA -0.632 61.644 62.300 -0.040 0.000 0.871 212 V CB 2.240 34.048 31.823 -0.025 0.000 0.988 212 V HN 0.213 nan 8.190 nan 0.000 0.432 213 V N 6.038 125.855 119.914 -0.161 0.000 2.513 213 V HA 0.634 4.755 4.120 0.001 0.000 0.299 213 V C -0.168 175.761 176.094 -0.275 0.000 1.035 213 V CA -0.486 61.675 62.300 -0.232 0.000 0.889 213 V CB 1.709 33.398 31.823 -0.223 0.000 0.988 213 V HN 0.830 nan 8.190 nan 0.000 0.440 214 I N 1.509 121.866 120.570 -0.355 0.000 3.042 214 I HA 0.835 5.006 4.170 0.001 0.000 0.310 214 I C -1.242 174.614 176.117 -0.434 0.000 1.117 214 I CA -1.071 60.035 61.300 -0.325 0.000 1.003 214 I CB 2.641 40.465 38.000 -0.292 0.000 1.228 214 I HN 0.253 nan 8.210 nan 0.000 0.443 215 V N 3.634 123.353 119.914 -0.324 0.000 2.340 215 V HA 0.337 4.458 4.120 0.001 0.000 0.277 215 V C -2.045 173.872 176.094 -0.295 0.000 1.017 215 V CA -0.972 61.099 62.300 -0.381 0.000 0.820 215 V CB 0.943 32.449 31.823 -0.529 0.000 1.028 215 V HN 0.703 nan 8.190 nan 0.000 0.436 216 P HA 0.031 nan 4.420 nan 0.000 0.252 216 P C 1.450 178.505 177.300 -0.408 0.000 1.265 216 P CA 0.427 63.043 63.100 -0.808 0.000 0.775 216 P CB -0.034 31.567 31.700 -0.165 0.000 1.128 217 T N 0.128 114.615 114.554 -0.111 0.000 2.624 217 T HA -0.191 4.159 4.350 0.001 0.000 0.268 217 T C 1.638 176.429 174.700 0.153 0.000 1.041 217 T CA 1.461 63.627 62.100 0.111 0.000 1.159 217 T CB -0.338 68.598 68.868 0.114 0.000 0.863 217 T HN 0.197 nan 8.240 nan 0.000 0.434 218 K N 1.126 121.570 120.400 0.074 0.000 2.228 218 K HA 0.027 4.347 4.320 0.001 0.000 0.202 218 K C 1.044 177.802 176.600 0.263 0.000 1.051 218 K CA 0.715 57.119 56.287 0.196 0.000 0.960 218 K CB -0.166 32.443 32.500 0.182 0.000 0.743 218 K HN 0.751 nan 8.250 nan 0.000 0.458 219 Y N -1.040 119.393 120.300 0.221 0.000 2.685 219 Y HA 0.221 4.772 4.550 0.001 0.000 0.339 219 Y C 0.918 176.925 175.900 0.178 0.000 0.961 219 Y CA -1.623 56.554 58.100 0.129 0.000 1.330 219 Y CB -1.107 37.432 38.460 0.132 0.000 1.269 219 Y HN 0.002 nan 8.280 nan 0.000 0.566 220 Y N -0.986 119.391 120.300 0.129 0.000 2.574 220 Y HA 0.124 4.675 4.550 0.001 0.000 0.294 220 Y C 1.425 177.422 175.900 0.161 0.000 1.142 220 Y CA 0.292 58.481 58.100 0.150 0.000 1.314 220 Y CB -0.077 38.442 38.460 0.099 0.000 0.991 220 Y HN -0.019 nan 8.280 nan 0.000 0.555 221 K N 0.688 120.852 120.400 -0.393 0.000 2.366 221 K HA 0.071 4.391 4.320 0.001 0.000 0.198 221 K C 0.212 176.785 176.600 -0.044 0.000 1.044 221 K CA 0.468 56.606 56.287 -0.248 0.000 0.973 221 K CB -0.465 31.837 32.500 -0.329 0.000 0.767 221 K HN 0.298 nan 8.250 nan 0.000 0.475 222 T N 3.969 118.560 114.554 0.063 0.000 2.908 222 T HA 0.061 4.412 4.350 0.001 0.000 0.301 222 T C -2.433 172.240 174.700 -0.045 0.000 1.019 222 T CA -0.781 61.341 62.100 0.036 0.000 1.152 222 T CB 0.639 69.623 68.868 0.194 0.000 0.966 222 T HN -0.029 nan 8.240 nan 0.000 0.540 223 P HA 0.156 nan 4.420 nan 0.000 0.267 223 P C 0.926 178.117 177.300 -0.182 0.000 1.205 223 P CA -0.110 62.939 63.100 -0.084 0.000 0.765 223 P CB 0.430 32.083 31.700 -0.078 0.000 0.828 224 T N 0.555 115.111 114.554 0.004 0.000 2.849 224 T HA -0.146 4.205 4.350 0.001 0.000 0.270 224 T C 1.107 175.864 174.700 0.095 0.000 1.066 224 T CA 1.387 63.574 62.100 0.145 0.000 1.130 224 T CB -0.489 68.640 68.868 0.435 0.000 0.864 224 T HN 0.463 nan 8.240 nan 0.000 0.481 225 D N 0.096 120.535 120.400 0.064 0.000 2.264 225 D HA -0.088 4.553 4.640 0.001 0.000 0.208 225 D C 1.705 178.041 176.300 0.060 0.000 0.966 225 D CA 0.715 54.764 54.000 0.081 0.000 0.864 225 D CB -0.332 40.508 40.800 0.066 0.000 0.933 225 D HN 0.580 nan 8.370 nan 0.000 0.499 226 H N -0.658 118.310 119.070 -0.171 0.000 2.423 226 H HA -0.126 4.431 4.556 0.001 0.000 0.297 226 H C 1.604 176.886 175.328 -0.077 0.000 1.075 226 H CA 0.836 56.775 56.048 -0.182 0.000 1.342 226 H CB 0.114 29.689 29.762 -0.311 0.000 1.395 226 H HN 0.050 nan 8.280 nan 0.000 0.530 227 F N 0.862 120.827 119.950 0.025 0.000 2.206 227 F HA -0.028 4.499 4.527 0.001 0.000 0.298 227 F C 2.705 178.480 175.800 -0.043 0.000 1.090 227 F CA 0.655 58.625 58.000 -0.050 0.000 1.323 227 F CB -0.564 38.449 39.000 0.022 0.000 1.028 227 F HN 0.049 nan 8.300 nan 0.000 0.492 228 R N 0.355 120.961 120.500 0.178 0.000 2.073 228 R HA -0.146 4.195 4.340 0.001 0.000 0.234 228 R C 1.771 178.109 176.300 0.064 0.000 1.134 228 R CA 1.606 57.770 56.100 0.107 0.000 0.952 228 R CB -0.712 29.655 30.300 0.111 0.000 0.850 228 R HN 0.209 nan 8.270 nan 0.000 0.433 229 D N 0.625 121.055 120.400 0.049 0.000 2.190 229 D HA -0.170 4.471 4.640 0.001 0.000 0.200 229 D C 1.730 178.036 176.300 0.010 0.000 0.992 229 D CA 1.395 55.416 54.000 0.035 0.000 0.854 229 D CB -0.056 40.781 40.800 0.061 0.000 0.936 229 D HN 0.265 nan 8.370 nan 0.000 0.462 230 M N -0.978 118.607 119.600 -0.024 0.000 2.595 230 M HA 0.121 4.601 4.480 0.001 0.000 0.248 230 M C 1.119 177.437 176.300 0.031 0.000 1.119 230 M CA 0.575 55.864 55.300 -0.019 0.000 1.079 230 M CB 0.568 33.128 32.600 -0.066 0.000 1.472 230 M HN 0.072 nan 8.290 nan 0.000 0.501 231 G N 1.165 109.989 108.800 0.040 0.000 2.147 231 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 231 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 231 G C 0.062 174.992 174.900 0.049 0.000 1.005 231 G CA -0.189 44.940 45.100 0.047 0.000 0.713 231 G HN 0.316 nan 8.290 nan 0.000 0.515 232 V N 0.575 120.512 119.914 0.038 0.000 2.763 232 V HA 0.330 4.451 4.120 0.001 0.000 0.306 232 V C 1.714 177.774 176.094 -0.057 0.000 1.059 232 V CA 1.286 63.579 62.300 -0.011 0.000 1.138 232 V CB 1.514 33.305 31.823 -0.053 0.000 0.940 232 V HN 0.524 nan 8.190 nan 0.000 0.489 233 S N 3.810 119.464 115.700 -0.077 0.000 2.421 233 S HA 0.234 4.705 4.470 0.001 0.000 0.224 233 S C 0.464 174.944 174.600 -0.199 0.000 1.035 233 S CA 0.404 58.545 58.200 -0.098 0.000 0.953 233 S CB 0.013 63.186 63.200 -0.045 0.000 0.810 233 S HN 0.682 nan 8.310 nan 0.000 0.497 234 M N 1.182 120.624 119.600 -0.263 0.000 2.421 234 M HA 0.491 4.971 4.480 0.001 0.000 0.287 234 M C -2.240 173.766 176.300 -0.491 0.000 1.183 234 M CA -0.534 54.540 55.300 -0.376 0.000 0.916 234 M CB 2.164 34.599 32.600 -0.274 0.000 1.701 234 M HN -0.090 nan 8.290 nan 0.000 0.470 235 V N 4.977 124.500 119.914 -0.653 0.000 2.513 235 V HA 0.553 4.673 4.120 0.001 0.000 0.299 235 V C -0.536 175.083 176.094 -0.791 0.000 1.035 235 V CA -0.539 61.300 62.300 -0.769 0.000 0.889 235 V CB 2.009 33.305 31.823 -0.879 0.000 0.988 235 V HN 0.727 nan 8.190 nan 0.000 0.440 236 I N 3.882 123.977 120.570 -0.792 0.000 2.362 236 I HA 0.328 4.498 4.170 0.001 0.000 0.289 236 I C -0.842 174.932 176.117 -0.572 0.000 0.994 236 I CA -0.235 60.623 61.300 -0.738 0.000 1.158 236 I CB 1.425 38.827 38.000 -0.997 0.000 1.315 236 I HN 0.644 nan 8.210 nan 0.000 0.451 237 W N 5.784 126.974 121.300 -0.182 0.000 2.360 237 W HA 0.416 5.076 4.660 0.001 0.000 0.344 237 W C 1.188 177.723 176.519 0.026 0.000 1.025 237 W CA -0.733 56.559 57.345 -0.089 0.000 1.480 237 W CB 0.992 30.359 29.460 -0.154 0.000 1.350 237 W HN 0.637 nan 8.180 nan 0.000 0.382 238 A N 3.025 125.979 122.820 0.222 0.000 1.972 238 A HA -0.234 4.087 4.320 0.001 0.000 0.219 238 A C 1.362 179.126 177.584 0.301 0.000 1.169 238 A CA 2.032 54.159 52.037 0.150 0.000 0.635 238 A CB -0.248 18.747 19.000 -0.008 0.000 0.810 238 A HN 0.717 nan 8.150 nan 0.000 0.446 239 N N -3.174 115.591 118.700 0.109 0.000 2.228 239 N HA 0.079 4.820 4.740 0.001 0.000 0.237 239 N C 0.112 175.519 175.510 -0.171 0.000 1.382 239 N CA 0.105 53.143 53.050 -0.021 0.000 0.787 239 N CB -1.011 37.420 38.487 -0.092 0.000 1.320 239 N HN 0.369 nan 8.380 nan 0.000 0.507 240 H N -0.289 118.820 119.070 0.065 0.000 2.462 240 H HA 0.231 4.787 4.556 0.001 0.000 0.292 240 H C 1.279 176.626 175.328 0.032 0.000 1.049 240 H CA 0.947 57.005 56.048 0.017 0.000 1.334 240 H CB 0.117 29.864 29.762 -0.026 0.000 1.404 240 H HN 0.250 nan 8.280 nan 0.000 0.544 241 N N 0.288 119.094 118.700 0.177 0.000 2.250 241 N HA -0.084 4.657 4.740 0.001 0.000 0.181 241 N C 1.912 177.528 175.510 0.176 0.000 1.017 241 N CA 0.498 53.657 53.050 0.182 0.000 0.866 241 N CB -0.190 38.424 38.487 0.211 0.000 0.985 241 N HN 0.266 nan 8.380 nan 0.000 0.429 242 L N 1.689 122.958 121.223 0.076 0.000 2.017 242 L HA -0.083 4.257 4.340 0.001 0.000 0.208 242 L C 2.168 178.970 176.870 -0.113 0.000 1.073 242 L CA 1.554 56.269 54.840 -0.209 0.000 0.745 242 L CB -0.177 41.686 42.059 -0.328 0.000 0.894 242 L HN -0.025 nan 8.230 nan 0.000 0.432 243 R N -0.515 119.937 120.500 -0.080 0.000 2.092 243 R HA -0.051 4.290 4.340 0.001 0.000 0.231 243 R C 2.279 178.558 176.300 -0.035 0.000 1.119 243 R CA 1.143 57.199 56.100 -0.074 0.000 0.970 243 R CB -0.599 29.636 30.300 -0.108 0.000 0.864 243 R HN 0.535 nan 8.270 nan 0.000 0.440 244 A N 0.235 123.055 122.820 0.000 0.000 1.929 244 A HA -0.150 4.170 4.320 0.001 0.000 0.216 244 A C 2.156 179.748 177.584 0.014 0.000 1.176 244 A CA 1.634 53.680 52.037 0.014 0.000 0.628 244 A CB -0.570 18.453 19.000 0.038 0.000 0.816 244 A HN 0.297 nan 8.150 nan 0.000 0.444 245 S N -0.432 115.284 115.700 0.028 0.000 2.356 245 S HA -0.139 4.332 4.470 0.001 0.000 0.223 245 S C 1.914 176.513 174.600 -0.001 0.000 1.032 245 S CA 1.750 59.969 58.200 0.032 0.000 1.005 245 S CB -0.505 62.739 63.200 0.072 0.000 0.867 245 S HN 0.291 nan 8.310 nan 0.000 0.449 246 V N 1.454 121.352 119.914 -0.027 0.000 2.343 246 V HA -0.123 3.998 4.120 0.001 0.000 0.247 246 V C 2.694 178.773 176.094 -0.024 0.000 1.051 246 V CA 2.133 64.412 62.300 -0.035 0.000 1.036 246 V CB -1.021 30.770 31.823 -0.053 0.000 0.654 246 V HN 0.493 nan 8.190 nan 0.000 0.451 247 S N 0.208 115.895 115.700 -0.021 0.000 2.356 247 S HA -0.181 4.290 4.470 0.001 0.000 0.223 247 S C 2.240 176.834 174.600 -0.010 0.000 1.032 247 S CA 1.496 59.686 58.200 -0.016 0.000 1.005 247 S CB -0.532 62.659 63.200 -0.015 0.000 0.867 247 S HN 0.658 nan 8.310 nan 0.000 0.449 248 A N 1.381 124.198 122.820 -0.005 0.000 1.877 248 A HA -0.050 4.271 4.320 0.001 0.000 0.216 248 A C 2.099 179.682 177.584 -0.002 0.000 1.186 248 A CA 1.288 53.325 52.037 -0.001 0.000 0.620 248 A CB -0.750 18.253 19.000 0.005 0.000 0.822 248 A HN 0.481 nan 8.150 nan 0.000 0.443 249 I N -0.635 119.934 120.570 -0.003 0.000 2.226 249 I HA -0.311 3.860 4.170 0.001 0.000 0.245 249 I C 2.817 178.930 176.117 -0.008 0.000 1.100 249 I CA 1.529 62.827 61.300 -0.004 0.000 1.374 249 I CB -0.470 37.527 38.000 -0.006 0.000 1.057 249 I HN 0.438 nan 8.210 nan 0.000 0.413 250 Q N 0.274 120.065 119.800 -0.014 0.000 2.084 250 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 250 Q C 2.280 178.274 176.000 -0.010 0.000 0.978 250 Q CA 1.566 57.359 55.803 -0.018 0.000 0.844 250 Q CB -0.142 28.582 28.738 -0.024 0.000 0.898 250 Q HN 0.580 nan 8.270 nan 0.000 0.426 251 Q N -0.526 119.271 119.800 -0.005 0.000 2.079 251 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 251 Q C 2.099 178.105 176.000 0.009 0.000 0.974 251 Q CA 1.636 57.439 55.803 0.001 0.000 0.840 251 Q CB 0.061 28.799 28.738 -0.000 0.000 0.898 251 Q HN 0.322 nan 8.270 nan 0.000 0.430 252 T N 0.251 114.809 114.554 0.007 0.000 2.777 252 T HA -0.114 4.236 4.350 0.001 0.000 0.266 252 T C 1.921 176.635 174.700 0.023 0.000 1.040 252 T CA 1.634 63.741 62.100 0.012 0.000 1.141 252 T CB -0.329 68.542 68.868 0.006 0.000 0.868 252 T HN 0.305 nan 8.240 nan 0.000 0.444 253 T N 1.712 116.278 114.554 0.021 0.000 2.708 253 T HA -0.080 4.271 4.350 0.001 0.000 0.266 253 T C 1.975 176.716 174.700 0.069 0.000 1.037 253 T CA 1.274 63.395 62.100 0.035 0.000 1.146 253 T CB -0.183 68.691 68.868 0.010 0.000 0.865 253 T HN 0.414 nan 8.240 nan 0.000 0.435 254 K N 0.658 121.085 120.400 0.045 0.000 2.057 254 K HA -0.209 4.112 4.320 0.001 0.000 0.207 254 K C 2.449 179.117 176.600 0.115 0.000 1.049 254 K CA 1.492 57.824 56.287 0.074 0.000 0.931 254 K CB -0.114 32.403 32.500 0.027 0.000 0.714 254 K HN 0.143 nan 8.250 nan 0.000 0.440 255 Q N 1.062 120.903 119.800 0.068 0.000 2.050 255 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 255 Q C 1.864 177.896 176.000 0.053 0.000 0.980 255 Q CA 1.926 57.760 55.803 0.051 0.000 0.840 255 Q CB -0.115 28.640 28.738 0.029 0.000 0.898 255 Q HN 0.475 nan 8.270 nan 0.000 0.424 256 I N -0.668 119.938 120.570 0.060 0.000 2.252 256 I HA -0.229 3.942 4.170 0.001 0.000 0.245 256 I C 1.930 178.079 176.117 0.053 0.000 1.102 256 I CA 1.035 62.361 61.300 0.044 0.000 1.385 256 I CB -0.377 37.649 38.000 0.043 0.000 1.064 256 I HN 0.269 nan 8.210 nan 0.000 0.414 257 Y N 2.114 122.410 120.300 -0.006 0.000 2.128 257 Y HA -0.330 4.220 4.550 0.001 0.000 0.284 257 Y C 2.203 178.100 175.900 -0.005 0.000 1.154 257 Y CA 1.929 60.026 58.100 -0.006 0.000 1.149 257 Y CB -0.256 38.201 38.460 -0.006 0.000 0.976 257 Y HN 0.188 nan 8.280 nan 0.000 0.505 258 D N -0.130 120.317 120.400 0.077 0.000 2.097 258 D HA -0.153 4.487 4.640 0.001 0.000 0.197 258 D C 1.631 177.895 176.300 -0.060 0.000 0.984 258 D CA 1.679 55.682 54.000 0.006 0.000 0.826 258 D CB -0.320 40.524 40.800 0.074 0.000 0.973 258 D HN 0.450 nan 8.370 nan 0.000 0.460 259 D N 0.302 120.681 120.400 -0.035 0.000 2.249 259 D HA -0.045 4.596 4.640 0.001 0.000 0.205 259 D C 0.543 176.808 176.300 -0.059 0.000 0.962 259 D CA 0.249 54.226 54.000 -0.038 0.000 0.860 259 D CB 0.014 40.804 40.800 -0.016 0.000 0.955 259 D HN 0.239 nan 8.370 nan 0.000 0.505 260 Q N -0.406 119.346 119.800 -0.080 0.000 2.475 260 Q HA -0.180 4.161 4.340 0.001 0.000 0.280 260 Q C -0.369 175.603 176.000 -0.047 0.000 1.234 260 Q CA 0.685 56.438 55.803 -0.083 0.000 0.873 260 Q CB -1.842 26.834 28.738 -0.104 0.000 1.256 260 Q HN 0.176 nan 8.270 nan 0.000 0.475 261 S N -1.125 114.557 115.700 -0.031 0.000 2.588 261 S HA 0.623 5.093 4.470 0.001 0.000 0.269 261 S C -0.120 174.474 174.600 -0.011 0.000 1.157 261 S CA -0.784 57.404 58.200 -0.020 0.000 0.824 261 S CB 1.359 64.548 63.200 -0.019 0.000 1.126 261 S HN 0.265 nan 8.310 nan 0.000 0.464 262 L N 2.823 124.041 121.223 -0.008 0.000 2.640 262 L HA 0.188 4.529 4.340 0.001 0.000 0.230 262 L C 2.184 179.050 176.870 -0.006 0.000 1.123 262 L CA 0.356 55.193 54.840 -0.005 0.000 0.900 262 L CB 0.118 42.173 42.059 -0.006 0.000 1.146 262 L HN 0.697 nan 8.230 nan 0.000 0.484 263 V N -2.637 117.272 119.914 -0.007 0.000 2.453 263 V HA -0.224 3.897 4.120 0.001 0.000 0.252 263 V C 1.556 177.647 176.094 -0.005 0.000 1.068 263 V CA 1.891 64.187 62.300 -0.006 0.000 1.070 263 V CB -0.626 31.192 31.823 -0.007 0.000 0.664 263 V HN 0.529 nan 8.190 nan 0.000 0.461 264 N N 0.415 119.113 118.700 -0.003 0.000 2.268 264 N HA 0.168 4.908 4.740 0.001 0.000 0.204 264 N C 1.234 176.744 175.510 -0.001 0.000 1.124 264 N CA 1.193 54.243 53.050 -0.002 0.000 0.838 264 N CB 1.375 39.862 38.487 0.001 0.000 0.994 264 N HN 0.741 nan 8.380 nan 0.000 0.489 265 V N -3.301 116.611 119.914 -0.002 0.000 3.431 265 V HA 0.230 4.351 4.120 0.001 0.000 0.255 265 V C 1.967 178.056 176.094 -0.008 0.000 1.403 265 V CA 0.151 62.449 62.300 -0.003 0.000 1.101 265 V CB 0.252 32.075 31.823 -0.000 0.000 0.891 265 V HN -0.201 nan 8.190 nan 0.000 0.446 266 E N 2.342 122.536 120.200 -0.009 0.000 2.108 266 E HA -0.275 4.076 4.350 0.001 0.000 0.203 266 E C 1.580 178.172 176.600 -0.014 0.000 1.022 266 E CA 2.472 58.864 56.400 -0.013 0.000 0.823 266 E CB -0.422 29.271 29.700 -0.012 0.000 0.744 266 E HN 0.724 nan 8.360 nan 0.000 0.456 267 D N -0.815 119.579 120.400 -0.011 0.000 2.349 267 D HA -0.010 4.630 4.640 0.001 0.000 0.224 267 D C 0.791 177.085 176.300 -0.010 0.000 1.029 267 D CA 0.468 54.462 54.000 -0.010 0.000 0.879 267 D CB 0.142 40.937 40.800 -0.008 0.000 0.906 267 D HN 0.276 nan 8.370 nan 0.000 0.528 268 K N 0.278 120.672 120.400 -0.010 0.000 2.358 268 K HA 0.233 4.554 4.320 0.001 0.000 0.200 268 K C 0.901 177.494 176.600 -0.011 0.000 1.030 268 K CA 0.069 56.350 56.287 -0.009 0.000 1.097 268 K CB 1.241 33.737 32.500 -0.006 0.000 0.862 268 K HN 0.208 nan 8.250 nan 0.000 0.534 269 I N -2.027 118.534 120.570 -0.015 0.000 3.002 269 I HA 0.410 4.580 4.170 0.001 0.000 0.310 269 I C 0.324 176.425 176.117 -0.027 0.000 1.087 269 I CA -1.602 59.687 61.300 -0.019 0.000 1.017 269 I CB 1.510 39.498 38.000 -0.020 0.000 1.226 269 I HN -0.286 nan 8.210 nan 0.000 0.443 270 V N 1.430 121.325 119.914 -0.031 0.000 2.999 270 V HA 0.309 4.429 4.120 0.001 0.000 0.307 270 V C 0.786 176.842 176.094 -0.063 0.000 1.084 270 V CA 0.017 62.292 62.300 -0.041 0.000 1.155 270 V CB 0.746 32.544 31.823 -0.041 0.000 0.975 270 V HN 1.023 nan 8.190 nan 0.000 0.490 271 S N 2.551 118.209 115.700 -0.071 0.000 2.608 271 S HA 0.229 4.700 4.470 0.001 0.000 0.261 271 S C 1.016 175.511 174.600 -0.174 0.000 1.314 271 S CA 0.125 58.267 58.200 -0.097 0.000 0.992 271 S CB 1.344 64.498 63.200 -0.077 0.000 0.935 271 S HN 1.631 nan 8.310 nan 0.000 0.564 272 V N 1.184 120.954 119.914 -0.240 0.000 2.515 272 V HA -0.088 4.033 4.120 0.001 0.000 0.250 272 V C 2.245 177.887 176.094 -0.753 0.000 1.058 272 V CA 1.657 63.671 62.300 -0.476 0.000 1.064 272 V CB -0.884 30.669 31.823 -0.449 0.000 0.675 272 V HN 0.851 nan 8.190 nan 0.000 0.461 273 K N 0.309 120.466 120.400 -0.404 0.000 2.147 273 K HA -0.187 4.133 4.320 0.001 0.000 0.205 273 K C 2.082 178.609 176.600 -0.122 0.000 1.049 273 K CA 1.813 57.983 56.287 -0.194 0.000 0.936 273 K CB -0.332 32.173 32.500 0.008 0.000 0.722 273 K HN 0.670 nan 8.250 nan 0.000 0.446 274 E N 1.076 121.199 120.200 -0.130 0.000 2.150 274 E HA -0.109 4.241 4.350 0.001 0.000 0.193 274 E C 1.733 178.288 176.600 -0.075 0.000 0.985 274 E CA 0.748 57.109 56.400 -0.065 0.000 0.814 274 E CB -0.039 29.628 29.700 -0.055 0.000 0.752 274 E HN 0.067 nan 8.360 nan 0.000 0.466 275 I N 0.337 120.798 120.570 -0.181 0.000 2.252 275 I HA -0.184 3.987 4.170 0.001 0.000 0.245 275 I C 1.739 177.862 176.117 0.010 0.000 1.102 275 I CA 0.988 62.207 61.300 -0.134 0.000 1.385 275 I CB -1.214 36.648 38.000 -0.230 0.000 1.064 275 I HN 0.121 nan 8.210 nan 0.000 0.414 276 F N 1.062 121.017 119.950 0.009 0.000 2.171 276 F HA -0.144 4.384 4.527 0.001 0.000 0.300 276 F C 2.710 178.519 175.800 0.014 0.000 1.090 276 F CA 1.053 59.060 58.000 0.011 0.000 1.293 276 F CB -1.222 37.784 39.000 0.011 0.000 1.013 276 F HN 0.099 nan 8.300 nan 0.000 0.486 277 R N 0.576 121.191 120.500 0.191 0.000 2.092 277 R HA -0.107 4.233 4.340 0.001 0.000 0.231 277 R C 2.118 178.470 176.300 0.086 0.000 1.119 277 R CA 1.023 57.192 56.100 0.115 0.000 0.970 277 R CB -0.398 29.947 30.300 0.076 0.000 0.864 277 R HN 0.305 nan 8.270 nan 0.000 0.440 278 L N 0.437 121.703 121.223 0.072 0.000 2.201 278 L HA -0.130 4.211 4.340 0.001 0.000 0.212 278 L C 2.035 178.946 176.870 0.069 0.000 1.105 278 L CA 1.188 56.061 54.840 0.056 0.000 0.775 278 L CB -0.141 41.939 42.059 0.034 0.000 0.913 278 L HN 0.274 nan 8.230 nan 0.000 0.440 279 Q N -0.294 119.564 119.800 0.097 0.000 2.444 279 Q HA 0.039 4.380 4.340 0.001 0.000 0.206 279 Q C -0.056 175.995 176.000 0.084 0.000 0.948 279 Q CA -0.166 55.695 55.803 0.096 0.000 0.946 279 Q CB 0.368 29.183 28.738 0.128 0.000 1.027 279 Q HN 0.189 nan 8.270 nan 0.000 0.513 280 R N 0.520 121.070 120.500 0.082 0.000 3.423 280 R HA -0.210 4.131 4.340 0.001 0.000 0.271 280 R C 0.049 176.383 176.300 0.056 0.000 1.093 280 R CA 0.985 57.124 56.100 0.066 0.000 0.730 280 R CB -2.323 28.011 30.300 0.055 0.000 1.190 280 R HN 0.458 nan 8.270 nan 0.000 0.437 281 D N 0.546 120.986 120.400 0.066 0.000 2.149 281 D HA -0.160 4.480 4.640 0.001 0.000 0.198 281 D C 1.450 177.750 176.300 -0.000 0.000 0.990 281 D CA 1.818 55.827 54.000 0.014 0.000 0.839 281 D CB 0.007 40.787 40.800 -0.033 0.000 0.948 281 D HN 0.450 nan 8.370 nan 0.000 0.460 282 D N -0.301 120.113 120.400 0.023 0.000 2.178 282 D HA -0.176 4.464 4.640 0.001 0.000 0.201 282 D C 1.832 178.142 176.300 0.017 0.000 0.980 282 D CA 0.810 54.819 54.000 0.015 0.000 0.842 282 D CB -0.094 40.722 40.800 0.027 0.000 0.948 282 D HN 0.126 nan 8.370 nan 0.000 0.472 283 E N 0.025 120.242 120.200 0.028 0.000 2.110 283 E HA -0.171 4.179 4.350 0.001 0.000 0.193 283 E C 2.061 178.683 176.600 0.037 0.000 0.988 283 E CA 0.530 56.950 56.400 0.034 0.000 0.804 283 E CB -0.304 29.421 29.700 0.041 0.000 0.745 283 E HN 0.338 nan 8.360 nan 0.000 0.458 284 L N 0.473 121.713 121.223 0.028 0.000 2.056 284 L HA -0.122 4.218 4.340 0.001 0.000 0.207 284 L C 2.501 179.383 176.870 0.020 0.000 1.078 284 L CA 1.226 56.083 54.840 0.028 0.000 0.749 284 L CB -0.749 41.316 42.059 0.010 0.000 0.901 284 L HN -0.055 nan 8.230 nan 0.000 0.433 285 V N -0.148 119.765 119.914 -0.002 0.000 2.282 285 V HA -0.374 3.746 4.120 0.001 0.000 0.249 285 V C 2.591 178.684 176.094 -0.002 0.000 1.057 285 V CA 2.201 64.493 62.300 -0.012 0.000 1.032 285 V CB -0.855 30.953 31.823 -0.025 0.000 0.645 285 V HN 0.564 nan 8.190 nan 0.000 0.447 286 Q N -0.144 119.658 119.800 0.003 0.000 2.061 286 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 286 Q C 2.463 178.460 176.000 -0.005 0.000 0.984 286 Q CA 1.844 57.643 55.803 -0.006 0.000 0.846 286 Q CB -0.483 28.256 28.738 0.001 0.000 0.902 286 Q HN 0.679 nan 8.270 nan 0.000 0.421 287 A N 1.462 124.312 122.820 0.049 0.000 1.940 287 A HA -0.244 4.077 4.320 0.001 0.000 0.219 287 A C 1.841 179.510 177.584 0.142 0.000 1.176 287 A CA 1.617 53.741 52.037 0.146 0.000 0.631 287 A CB -0.428 18.701 19.000 0.214 0.000 0.814 287 A HN 0.368 nan 8.150 nan 0.000 0.446 288 E N -0.379 119.868 120.200 0.078 0.000 2.106 288 E HA -0.183 4.168 4.350 0.001 0.000 0.192 288 E C 1.363 177.973 176.600 0.017 0.000 0.984 288 E CA 1.262 57.698 56.400 0.061 0.000 0.806 288 E CB -0.229 29.487 29.700 0.028 0.000 0.750 288 E HN 0.619 nan 8.360 nan 0.000 0.458 289 D N 0.295 120.684 120.400 -0.019 0.000 2.224 289 D HA -0.109 4.531 4.640 0.001 0.000 0.205 289 D C 1.767 178.010 176.300 -0.095 0.000 0.965 289 D CA 0.919 54.892 54.000 -0.045 0.000 0.852 289 D CB 0.091 40.864 40.800 -0.044 0.000 0.947 289 D HN 0.022 nan 8.370 nan 0.000 0.494 290 K N -0.693 119.601 120.400 -0.178 0.000 2.128 290 K HA -0.041 4.279 4.320 0.001 0.000 0.202 290 K C 0.783 177.123 176.600 -0.433 0.000 1.050 290 K CA 0.680 56.743 56.287 -0.374 0.000 0.966 290 K CB 0.107 32.247 32.500 -0.600 0.000 0.759 290 K HN 0.115 nan 8.250 nan 0.000 0.454 291 Y N 0.619 120.917 120.300 -0.004 0.000 2.457 291 Y HA 0.317 4.867 4.550 0.000 0.000 0.263 291 Y C 0.024 175.921 175.900 -0.005 0.000 1.164 291 Y CA -0.186 57.911 58.100 -0.004 0.000 1.274 291 Y CB 0.489 38.947 38.460 -0.004 0.000 1.097 291 Y HN -0.099 nan 8.280 nan 0.000 0.523 292 L N 2.127 123.404 121.223 0.091 0.000 2.346 292 L HA 0.461 4.801 4.340 0.001 0.000 0.274 292 L C -1.868 175.017 176.870 0.025 0.000 1.007 292 L CA -2.045 52.830 54.840 0.058 0.000 0.818 292 L CB 1.559 43.643 42.059 0.042 0.000 1.284 292 L HN -0.049 nan 8.230 nan 0.000 0.424 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.106 63.100 0.010 0.000 0.800 293 P CB 0.000 31.707 31.700 0.012 0.000 0.726