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 2w8t_1_A DATA FIRST_RESID 23 DATA SEQUENCE DLLSKFDGLI AERQKLLDSG VTDPFAIVME QVKSPTEAVI RGKDTILLGT DATA SEQUENCE YNYMGMTFDP DVIAAGKEAL EKFGSGTCGS RMLNGTFHDH MEVEQALRDF DATA SEQUENCE YGTTGAIVFS TGYMANLGII STLAGKGEYV ILDADSHASI YDGCQQGNAE DATA SEQUENCE IVRFRHNSVE DLDKRLGRLP KEPAKLVVLE GVYSMLGDIA PLKEMVAVAK DATA SEQUENCE KHGAMVLVDE AHSMGFFGPN GRGVYEAQGL EGQIDFVVGT FSXSVGTVGG DATA SEQUENCE FVVSNHPKFE AVRLACRPYI FTASLPPSVV ATATTSIRKL MTAHEKRERL DATA SEQUENCE WSNARALHGG LKAMGFRLGT ETCDSAIVAV MLEDQEQAAM MWQALLDGGL DATA SEQUENCE YVNMARPPAT PAGTFLLRCS ICAEHTPAQI QTVLGMFQAA GRAVGVIG 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.295 176.300 -0.009 0.000 2.045 23 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 23 D CB 0.000 40.807 40.800 0.012 0.000 0.688 24 L N -0.744 120.482 121.223 0.005 0.000 2.265 24 L HA 0.010 4.357 4.340 0.012 0.000 0.215 24 L C 1.535 178.414 176.870 0.015 0.000 1.117 24 L CA 0.885 55.725 54.840 0.001 0.000 0.782 24 L CB -0.445 41.634 42.059 0.032 0.000 0.914 24 L HN 0.274 nan 8.230 nan 0.000 0.441 25 L N -1.893 119.380 121.223 0.083 0.000 2.607 25 L HA 0.081 4.428 4.340 0.012 0.000 0.228 25 L C 2.292 179.228 176.870 0.109 0.000 1.123 25 L CA 0.481 55.461 54.840 0.233 0.000 0.890 25 L CB -0.004 42.221 42.059 0.277 0.000 1.103 25 L HN -0.014 nan 8.230 nan 0.000 0.468 26 S N 0.577 116.272 115.700 -0.008 0.000 2.399 26 S HA -0.214 4.263 4.470 0.012 0.000 0.231 26 S C 1.898 176.431 174.600 -0.111 0.000 1.022 26 S CA 1.407 59.589 58.200 -0.031 0.000 0.983 26 S CB -0.229 62.949 63.200 -0.036 0.000 0.803 26 S HN 0.589 nan 8.310 nan 0.000 0.480 27 K N 0.627 120.859 120.400 -0.279 0.000 2.360 27 K HA -0.073 4.254 4.320 0.012 0.000 0.201 27 K C 0.702 177.032 176.600 -0.450 0.000 1.046 27 K CA 1.272 57.309 56.287 -0.417 0.000 0.940 27 K CB -0.481 31.666 32.500 -0.588 0.000 0.748 27 K HN 0.330 nan 8.250 nan 0.000 0.465 28 F N 1.757 121.700 119.950 -0.011 0.000 2.765 28 F HA 0.144 4.678 4.527 0.011 0.000 0.302 28 F C 1.138 176.935 175.800 -0.004 0.000 1.111 28 F CA -0.334 57.660 58.000 -0.010 0.000 1.359 28 F CB 0.011 39.005 39.000 -0.011 0.000 1.097 28 F HN -0.047 nan 8.300 nan 0.000 0.577 29 D N 0.591 121.053 120.400 0.103 0.000 2.123 29 D HA -0.161 4.486 4.640 0.012 0.000 0.196 29 D C 2.534 178.870 176.300 0.061 0.000 0.992 29 D CA 1.599 55.642 54.000 0.071 0.000 0.833 29 D CB -0.666 40.153 40.800 0.031 0.000 0.954 29 D HN 0.346 nan 8.370 nan 0.000 0.455 30 G N 0.650 109.477 108.800 0.046 0.000 2.421 30 G HA2 -0.198 3.769 3.960 0.012 0.000 0.216 30 G HA3 -0.198 3.769 3.960 0.012 0.000 0.216 30 G C 1.807 176.743 174.900 0.060 0.000 1.171 30 G CA 0.304 45.428 45.100 0.040 0.000 0.775 30 G HN 0.258 nan 8.290 nan 0.000 0.543 31 L N 0.019 121.297 121.223 0.091 0.000 2.083 31 L HA -0.016 4.331 4.340 0.012 0.000 0.209 31 L C 2.851 179.772 176.870 0.086 0.000 1.083 31 L CA 0.644 55.543 54.840 0.099 0.000 0.752 31 L CB -0.312 41.831 42.059 0.140 0.000 0.899 31 L HN 0.209 nan 8.230 nan 0.000 0.433 32 I N -0.278 120.346 120.570 0.090 0.000 2.226 32 I HA -0.270 3.907 4.170 0.012 0.000 0.245 32 I C 2.765 178.913 176.117 0.052 0.000 1.100 32 I CA 1.174 62.514 61.300 0.067 0.000 1.374 32 I CB -0.407 37.635 38.000 0.069 0.000 1.057 32 I HN 0.189 nan 8.210 nan 0.000 0.413 33 A N 0.130 122.979 122.820 0.048 0.000 1.930 33 A HA -0.253 4.074 4.320 0.012 0.000 0.217 33 A C 2.310 179.914 177.584 0.033 0.000 1.175 33 A CA 1.804 53.862 52.037 0.035 0.000 0.627 33 A CB -0.604 18.414 19.000 0.029 0.000 0.815 33 A HN 0.492 nan 8.150 nan 0.000 0.443 34 E N -0.240 119.984 120.200 0.041 0.000 2.077 34 E HA -0.252 4.105 4.350 0.012 0.000 0.193 34 E C 2.275 178.899 176.600 0.039 0.000 0.989 34 E CA 1.308 57.733 56.400 0.041 0.000 0.800 34 E CB -0.166 29.566 29.700 0.052 0.000 0.746 34 E HN 0.602 nan 8.360 nan 0.000 0.452 35 R N 0.232 120.764 120.500 0.052 0.000 2.073 35 R HA -0.222 4.125 4.340 0.012 0.000 0.234 35 R C 2.472 178.786 176.300 0.024 0.000 1.134 35 R CA 1.964 58.092 56.100 0.047 0.000 0.952 35 R CB -0.197 30.145 30.300 0.069 0.000 0.850 35 R HN 0.088 nan 8.270 nan 0.000 0.433 36 Q N 1.091 120.907 119.800 0.025 0.000 2.124 36 Q HA -0.173 4.174 4.340 0.012 0.000 0.202 36 Q C 1.844 177.850 176.000 0.010 0.000 0.977 36 Q CA 1.951 57.764 55.803 0.017 0.000 0.850 36 Q CB -0.136 28.613 28.738 0.019 0.000 0.901 36 Q HN 0.293 nan 8.270 nan 0.000 0.429 37 K N -0.556 119.850 120.400 0.011 0.000 2.032 37 K HA -0.185 4.142 4.320 0.012 0.000 0.209 37 K C 1.950 178.549 176.600 -0.002 0.000 1.048 37 K CA 1.429 57.719 56.287 0.005 0.000 0.927 37 K CB -0.328 32.177 32.500 0.008 0.000 0.712 37 K HN 0.310 nan 8.250 nan 0.000 0.441 38 L N 1.644 122.862 121.223 -0.007 0.000 2.017 38 L HA -0.147 4.200 4.340 0.012 0.000 0.208 38 L C 2.009 178.867 176.870 -0.020 0.000 1.073 38 L CA 1.578 56.403 54.840 -0.025 0.000 0.745 38 L CB -0.391 41.638 42.059 -0.051 0.000 0.894 38 L HN 0.224 nan 8.230 nan 0.000 0.432 39 L N -0.684 120.532 121.223 -0.012 0.000 2.201 39 L HA -0.171 4.176 4.340 0.012 0.000 0.212 39 L C 2.015 178.887 176.870 0.003 0.000 1.105 39 L CA 0.834 55.673 54.840 -0.003 0.000 0.775 39 L CB -0.858 41.203 42.059 0.003 0.000 0.913 39 L HN 0.282 nan 8.230 nan 0.000 0.440 40 D N -0.217 120.184 120.400 0.001 0.000 2.263 40 D HA -0.151 4.496 4.640 0.012 0.000 0.208 40 D C 2.322 178.622 176.300 0.001 0.000 0.971 40 D CA 1.557 55.558 54.000 0.002 0.000 0.867 40 D CB 0.000 40.801 40.800 0.002 0.000 0.929 40 D HN 0.361 nan 8.370 nan 0.000 0.492 41 S N -0.936 114.764 115.700 -0.001 0.000 2.515 41 S HA 0.122 4.599 4.470 0.012 0.000 0.231 41 S C 1.798 176.401 174.600 0.005 0.000 0.987 41 S CA 0.959 59.158 58.200 -0.001 0.000 0.936 41 S CB 0.143 63.341 63.200 -0.004 0.000 0.766 41 S HN 0.318 nan 8.310 nan 0.000 0.528 42 G N 0.035 108.840 108.800 0.009 0.000 2.175 42 G HA2 -0.228 3.740 3.960 0.012 0.000 0.244 42 G HA3 -0.228 3.740 3.960 0.012 0.000 0.244 42 G C 0.059 174.975 174.900 0.027 0.000 0.982 42 G CA -0.041 45.067 45.100 0.013 0.000 0.641 42 G HN 0.647 nan 8.290 nan 0.000 0.527 43 V N 1.873 121.811 119.914 0.040 0.000 2.811 43 V HA 0.400 4.528 4.120 0.012 0.000 0.302 43 V C 1.415 177.572 176.094 0.105 0.000 1.063 43 V CA 0.548 62.901 62.300 0.088 0.000 1.088 43 V CB 1.254 33.136 31.823 0.098 0.000 0.982 43 V HN 0.354 nan 8.190 nan 0.000 0.485 44 T N 3.373 118.032 114.554 0.174 0.000 2.928 44 T HA -0.026 4.331 4.350 0.012 0.000 0.305 44 T C 0.214 175.036 174.700 0.203 0.000 1.035 44 T CA -0.022 62.187 62.100 0.182 0.000 1.145 44 T CB 0.021 68.997 68.868 0.181 0.000 0.963 44 T HN 0.814 nan 8.240 nan 0.000 0.545 45 D N 4.287 124.746 120.400 0.099 0.000 2.389 45 D HA 0.028 4.675 4.640 0.012 0.000 0.263 45 D C -1.002 175.291 176.300 -0.011 0.000 1.255 45 D CA -1.981 52.019 54.000 0.000 0.000 0.914 45 D CB 1.027 41.841 40.800 0.024 0.000 1.116 45 D HN 0.198 nan 8.370 nan 0.000 0.502 46 P HA -0.075 nan 4.420 nan 0.000 0.226 46 P C 0.680 177.875 177.300 -0.174 0.000 1.153 46 P CA 0.517 63.359 63.100 -0.430 0.000 0.777 46 P CB 0.028 31.057 31.700 -1.118 0.000 0.794 47 F N -0.212 119.737 119.950 -0.003 0.000 2.693 47 F HA 0.426 4.961 4.527 0.013 0.000 0.303 47 F C 1.703 177.519 175.800 0.026 0.000 1.097 47 F CA -0.623 57.380 58.000 0.006 0.000 1.330 47 F CB -0.646 38.340 39.000 -0.022 0.000 1.067 47 F HN -0.050 nan 8.300 nan 0.000 0.565 48 A N -0.281 122.646 122.820 0.178 0.000 2.605 48 A HA 0.347 4.674 4.320 0.012 0.000 0.292 48 A C 0.395 178.042 177.584 0.105 0.000 1.055 48 A CA -0.189 51.920 52.037 0.121 0.000 0.969 48 A CB -0.180 18.875 19.000 0.091 0.000 1.236 48 A HN -0.010 nan 8.150 nan 0.000 0.534 49 I N 1.472 122.124 120.570 0.138 0.000 2.683 49 I HA 0.079 4.256 4.170 0.012 0.000 0.286 49 I C -0.215 175.922 176.117 0.033 0.000 1.175 49 I CA 0.648 62.013 61.300 0.109 0.000 1.429 49 I CB 0.907 39.005 38.000 0.162 0.000 1.371 49 I HN -0.022 nan 8.210 nan 0.000 0.569 50 V N 7.441 127.360 119.914 0.010 0.000 2.448 50 V HA 0.309 4.437 4.120 0.012 0.000 0.295 50 V C 0.295 176.368 176.094 -0.036 0.000 1.025 50 V CA -0.830 61.462 62.300 -0.012 0.000 0.859 50 V CB 1.842 33.665 31.823 0.000 0.000 0.988 50 V HN 0.514 nan 8.190 nan 0.000 0.431 51 M N 3.856 123.424 119.600 -0.053 0.000 2.383 51 M HA 0.297 4.784 4.480 0.012 0.000 0.337 51 M C 1.088 177.374 176.300 -0.024 0.000 1.422 51 M CA 0.258 55.526 55.300 -0.054 0.000 1.333 51 M CB -0.266 32.294 32.600 -0.067 0.000 1.488 51 M HN 0.679 nan 8.290 nan 0.000 0.454 52 E N 1.645 121.834 120.200 -0.018 0.000 2.106 52 E HA -0.115 4.242 4.350 0.012 0.000 0.192 52 E C 0.020 176.620 176.600 -0.001 0.000 0.984 52 E CA 1.054 57.450 56.400 -0.008 0.000 0.806 52 E CB 0.328 30.023 29.700 -0.008 0.000 0.750 52 E HN 0.653 nan 8.360 nan 0.000 0.458 53 Q N -0.182 119.617 119.800 -0.001 0.000 2.389 53 Q HA 0.510 4.857 4.340 0.012 0.000 0.277 53 Q C -1.524 174.484 176.000 0.014 0.000 1.082 53 Q CA -0.614 55.196 55.803 0.011 0.000 0.810 53 Q CB 3.369 32.109 28.738 0.004 0.000 1.374 53 Q HN -0.121 nan 8.270 nan 0.000 0.422 54 V N 2.218 122.161 119.914 0.048 0.000 2.419 54 V HA 0.182 4.310 4.120 0.012 0.000 0.287 54 V C 0.491 176.614 176.094 0.048 0.000 1.017 54 V CA -0.479 61.860 62.300 0.065 0.000 0.844 54 V CB 1.393 33.298 31.823 0.136 0.000 1.011 54 V HN 0.770 nan 8.190 nan 0.000 0.429 55 K N 2.634 122.977 120.400 -0.096 0.000 2.167 55 K HA 0.066 4.393 4.320 0.012 0.000 0.203 55 K C 0.818 177.029 176.600 -0.648 0.000 1.052 55 K CA 1.310 57.461 56.287 -0.227 0.000 0.956 55 K CB 0.367 32.769 32.500 -0.164 0.000 0.735 55 K HN 0.836 nan 8.250 nan 0.000 0.451 56 S N -2.310 112.973 115.700 -0.696 0.000 2.703 56 S HA 0.267 4.744 4.470 0.012 0.000 0.273 56 S C -2.675 171.697 174.600 -0.380 0.000 1.178 56 S CA -1.078 56.549 58.200 -0.956 0.000 0.838 56 S CB 1.368 64.271 63.200 -0.495 0.000 1.178 56 S HN -0.206 nan 8.310 nan 0.000 0.494 57 P HA 0.046 nan 4.420 nan 0.000 0.225 57 P C 1.080 178.316 177.300 -0.107 0.000 1.148 57 P CA 1.802 64.898 63.100 -0.005 0.000 0.779 57 P CB -0.151 31.545 31.700 -0.007 0.000 0.780 58 T N -5.767 108.686 114.554 -0.168 0.000 3.040 58 T HA 0.262 4.619 4.350 0.012 0.000 0.266 58 T C 0.226 174.899 174.700 -0.045 0.000 1.005 58 T CA -0.263 61.739 62.100 -0.163 0.000 0.906 58 T CB -0.018 68.677 68.868 -0.288 0.000 1.082 58 T HN -0.004 nan 8.240 nan 0.000 0.531 59 E N 0.487 120.644 120.200 -0.072 0.000 2.275 59 E HA 0.750 5.108 4.350 0.012 0.000 0.270 59 E C -1.072 175.498 176.600 -0.050 0.000 0.882 59 E CA -0.983 55.386 56.400 -0.051 0.000 0.758 59 E CB 2.354 32.008 29.700 -0.077 0.000 1.195 59 E HN 0.399 nan 8.360 nan 0.000 0.419 60 A N 1.734 124.537 122.820 -0.028 0.000 2.564 60 A HA 0.766 5.094 4.320 0.012 0.000 0.288 60 A C -1.373 176.196 177.584 -0.026 0.000 1.164 60 A CA -0.649 51.371 52.037 -0.028 0.000 0.712 60 A CB 1.548 20.526 19.000 -0.037 0.000 1.303 60 A HN 0.310 nan 8.150 nan 0.000 0.418 61 V N 1.131 121.030 119.914 -0.025 0.000 2.409 61 V HA 0.511 4.639 4.120 0.012 0.000 0.291 61 V C -0.763 175.315 176.094 -0.027 0.000 1.020 61 V CA -0.046 62.240 62.300 -0.023 0.000 0.848 61 V CB 0.944 32.756 31.823 -0.018 0.000 0.990 61 V HN 0.611 nan 8.190 nan 0.000 0.430 62 I N 4.875 125.429 120.570 -0.028 0.000 2.466 62 I HA 0.520 4.697 4.170 0.012 0.000 0.289 62 I C 0.438 176.539 176.117 -0.026 0.000 1.026 62 I CA -0.900 60.383 61.300 -0.029 0.000 1.078 62 I CB 1.852 39.833 38.000 -0.031 0.000 1.249 62 I HN 0.599 nan 8.210 nan 0.000 0.429 63 R N 3.831 124.319 120.500 -0.019 0.000 3.516 63 R HA -0.214 4.133 4.340 0.012 0.000 0.271 63 R C 0.999 177.287 176.300 -0.020 0.000 1.098 63 R CA 0.671 56.761 56.100 -0.018 0.000 0.732 63 R CB -1.866 28.420 30.300 -0.024 0.000 1.152 63 R HN 1.205 nan 8.270 nan 0.000 0.455 64 G N -0.660 108.129 108.800 -0.018 0.000 2.189 64 G HA2 -0.391 3.576 3.960 0.012 0.000 0.267 64 G HA3 -0.391 3.576 3.960 0.012 0.000 0.267 64 G C -0.003 174.884 174.900 -0.021 0.000 0.975 64 G CA 0.921 46.010 45.100 -0.017 0.000 0.644 64 G HN 0.394 nan 8.290 nan 0.000 0.537 65 K N 0.955 121.339 120.400 -0.026 0.000 2.206 65 K HA 0.405 4.733 4.320 0.012 0.000 0.264 65 K C -0.881 175.702 176.600 -0.027 0.000 0.967 65 K CA -1.010 55.260 56.287 -0.030 0.000 0.844 65 K CB 1.245 33.721 32.500 -0.040 0.000 1.099 65 K HN 0.036 nan 8.250 nan 0.000 0.441 66 D N 2.271 122.656 120.400 -0.025 0.000 2.450 66 D HA 0.056 4.703 4.640 0.012 0.000 0.247 66 D C -0.435 175.853 176.300 -0.020 0.000 1.162 66 D CA 0.727 54.714 54.000 -0.022 0.000 0.879 66 D CB 0.870 41.658 40.800 -0.020 0.000 1.163 66 D HN 0.324 nan 8.370 nan 0.000 0.472 67 T N 2.375 116.921 114.554 -0.013 0.000 2.916 67 T HA 0.415 4.772 4.350 0.012 0.000 0.298 67 T C 0.489 175.202 174.700 0.022 0.000 1.031 67 T CA -0.622 61.477 62.100 -0.001 0.000 0.993 67 T CB 1.117 69.987 68.868 0.003 0.000 1.045 67 T HN 0.142 nan 8.240 nan 0.000 0.454 68 I N 3.050 123.644 120.570 0.041 0.000 2.496 68 I HA 0.222 4.400 4.170 0.012 0.000 0.285 68 I C -0.044 176.154 176.117 0.135 0.000 1.080 68 I CA -0.469 60.882 61.300 0.085 0.000 1.404 68 I CB 0.589 38.644 38.000 0.091 0.000 1.403 68 I HN 0.355 nan 8.210 nan 0.000 0.539 69 L N 7.420 128.740 121.223 0.162 0.000 2.281 69 L HA 0.227 4.574 4.340 0.012 0.000 0.285 69 L C 0.104 177.157 176.870 0.305 0.000 1.074 69 L CA -0.112 54.854 54.840 0.209 0.000 0.817 69 L CB 0.969 43.094 42.059 0.109 0.000 1.168 69 L HN 0.550 nan 8.230 nan 0.000 0.434 70 L N 3.259 124.653 121.223 0.285 0.000 3.393 70 L HA 0.430 4.777 4.340 0.012 0.000 0.319 70 L C 0.474 177.462 176.870 0.196 0.000 1.309 70 L CA 0.275 55.248 54.840 0.221 0.000 0.962 70 L CB 0.839 42.967 42.059 0.115 0.000 1.391 70 L HN 0.569 nan 8.230 nan 0.000 0.607 71 G N -0.670 108.287 108.800 0.263 0.000 5.077 71 G HA2 0.374 4.341 3.960 0.012 0.000 0.230 71 G HA3 0.374 4.341 3.960 0.012 0.000 0.230 71 G C -0.145 174.809 174.900 0.089 0.000 0.924 71 G CA 0.502 45.740 45.100 0.230 0.000 0.770 71 G HN 0.274 nan 8.290 nan 0.000 0.512 72 T N -2.938 111.601 114.554 -0.025 0.000 2.916 72 T HA 0.547 4.905 4.350 0.012 0.000 0.292 72 T C -0.206 174.323 174.700 -0.285 0.000 1.064 72 T CA -0.742 61.238 62.100 -0.200 0.000 1.011 72 T CB 1.882 70.703 68.868 -0.078 0.000 1.152 72 T HN -0.006 nan 8.240 nan 0.000 0.510 73 Y N 0.696 120.888 120.300 -0.179 0.000 2.683 73 Y HA 0.418 4.975 4.550 0.012 0.000 0.297 73 Y C 1.259 176.853 175.900 -0.509 0.000 1.147 73 Y CA -1.432 56.345 58.100 -0.538 0.000 1.274 73 Y CB -0.622 37.675 38.460 -0.273 0.000 1.143 73 Y HN 0.579 nan 8.280 nan 0.000 0.527 74 N N 0.293 118.897 118.700 -0.160 0.000 3.243 74 N HA -0.041 4.706 4.740 0.012 0.000 0.310 74 N C 0.654 176.165 175.510 0.001 0.000 1.313 74 N CA 0.148 53.175 53.050 -0.039 0.000 1.204 74 N CB -0.466 38.018 38.487 -0.005 0.000 1.483 74 N HN 0.212 nan 8.380 nan 0.000 0.553 75 Y N 0.034 120.392 120.300 0.097 0.000 2.207 75 Y HA -0.094 4.463 4.550 0.012 0.000 0.287 75 Y C 1.816 177.642 175.900 -0.124 0.000 1.156 75 Y CA 1.133 59.202 58.100 -0.052 0.000 1.182 75 Y CB 0.092 38.492 38.460 -0.099 0.000 0.979 75 Y HN 0.340 nan 8.280 nan 0.000 0.521 76 M N -1.156 118.527 119.600 0.138 0.000 2.404 76 M HA 0.329 4.816 4.480 0.012 0.000 0.271 76 M C 1.357 177.691 176.300 0.057 0.000 1.128 76 M CA 0.658 56.004 55.300 0.077 0.000 0.982 76 M CB -0.439 32.240 32.600 0.133 0.000 1.445 76 M HN 0.382 nan 8.290 nan 0.000 0.495 77 G N 1.288 110.117 108.800 0.049 0.000 2.203 77 G HA2 -0.272 3.695 3.960 0.012 0.000 0.263 77 G HA3 -0.272 3.695 3.960 0.012 0.000 0.263 77 G C 0.797 175.743 174.900 0.077 0.000 1.012 77 G CA 0.384 45.513 45.100 0.049 0.000 0.749 77 G HN 0.347 nan 8.290 nan 0.000 0.512 78 M N 0.725 120.365 119.600 0.067 0.000 2.476 78 M HA -0.016 4.471 4.480 0.012 0.000 0.262 78 M C 2.716 179.030 176.300 0.022 0.000 1.079 78 M CA 1.980 57.308 55.300 0.047 0.000 1.104 78 M CB -1.584 31.037 32.600 0.036 0.000 1.409 78 M HN 0.617 nan 8.290 nan 0.000 0.467 79 T N -2.422 112.145 114.554 0.022 0.000 2.929 79 T HA -0.102 4.255 4.350 0.012 0.000 0.271 79 T C 1.218 175.769 174.700 -0.249 0.000 1.085 79 T CA 0.941 62.983 62.100 -0.096 0.000 1.125 79 T CB -0.474 68.331 68.868 -0.104 0.000 0.874 79 T HN 0.271 nan 8.240 nan 0.000 0.494 80 F N 1.306 121.248 119.950 -0.013 0.000 2.654 80 F HA 0.371 4.905 4.527 0.013 0.000 0.303 80 F C 0.820 176.615 175.800 -0.008 0.000 1.099 80 F CA -1.362 56.631 58.000 -0.012 0.000 1.270 80 F CB 0.340 39.329 39.000 -0.018 0.000 1.024 80 F HN 0.162 nan 8.300 nan 0.000 0.548 81 D N 3.192 123.652 120.400 0.099 0.000 2.458 81 D HA -0.013 4.634 4.640 0.012 0.000 0.243 81 D C -1.570 174.757 176.300 0.045 0.000 1.146 81 D CA -1.182 52.857 54.000 0.066 0.000 0.877 81 D CB 1.675 42.498 40.800 0.037 0.000 1.176 81 D HN 0.049 nan 8.370 nan 0.000 0.461 82 P HA -0.112 nan 4.420 nan 0.000 0.219 82 P C 0.668 177.981 177.300 0.021 0.000 1.150 82 P CA 0.806 63.930 63.100 0.040 0.000 0.814 82 P CB 0.478 32.203 31.700 0.042 0.000 0.787 83 D N -0.168 120.242 120.400 0.017 0.000 2.123 83 D HA -0.074 4.573 4.640 0.012 0.000 0.200 83 D C 2.157 178.455 176.300 -0.003 0.000 0.976 83 D CA 0.874 54.879 54.000 0.009 0.000 0.831 83 D CB -0.464 40.342 40.800 0.011 0.000 0.974 83 D HN 0.012 nan 8.370 nan 0.000 0.469 84 V N 1.726 121.633 119.914 -0.012 0.000 2.295 84 V HA -0.228 3.899 4.120 0.012 0.000 0.246 84 V C 2.598 178.667 176.094 -0.041 0.000 1.049 84 V CA 1.206 63.486 62.300 -0.034 0.000 1.024 84 V CB -0.365 31.432 31.823 -0.043 0.000 0.648 84 V HN 0.161 nan 8.190 nan 0.000 0.447 85 I N 0.320 120.866 120.570 -0.039 0.000 2.226 85 I HA -0.246 3.931 4.170 0.012 0.000 0.245 85 I C 2.670 178.775 176.117 -0.020 0.000 1.100 85 I CA 1.504 62.776 61.300 -0.047 0.000 1.374 85 I CB -0.595 37.378 38.000 -0.045 0.000 1.057 85 I HN 0.300 nan 8.210 nan 0.000 0.413 86 A N 0.741 123.559 122.820 -0.004 0.000 1.933 86 A HA -0.187 4.141 4.320 0.012 0.000 0.218 86 A C 2.537 180.127 177.584 0.010 0.000 1.175 86 A CA 1.894 53.935 52.037 0.007 0.000 0.628 86 A CB -0.805 18.203 19.000 0.013 0.000 0.814 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 A N -0.519 122.303 122.820 0.004 0.000 1.902 87 A HA 0.122 4.450 4.320 0.012 0.000 0.217 87 A C 2.397 179.988 177.584 0.010 0.000 1.181 87 A CA 1.927 53.970 52.037 0.009 0.000 0.623 87 A CB -1.330 17.665 19.000 -0.009 0.000 0.818 87 A HN 0.713 nan 8.150 nan 0.000 0.443 88 G N -0.342 108.452 108.800 -0.009 0.000 2.402 88 G HA2 -0.210 3.757 3.960 0.012 0.000 0.216 88 G HA3 -0.210 3.757 3.960 0.012 0.000 0.216 88 G C 1.682 176.591 174.900 0.015 0.000 1.162 88 G CA 1.046 46.141 45.100 -0.008 0.000 0.777 88 G HN 0.567 nan 8.290 nan 0.000 0.539 89 K N 0.186 120.593 120.400 0.012 0.000 2.057 89 K HA -0.072 4.255 4.320 0.012 0.000 0.207 89 K C 2.362 178.987 176.600 0.042 0.000 1.049 89 K CA 1.258 57.558 56.287 0.022 0.000 0.931 89 K CB -0.149 32.359 32.500 0.014 0.000 0.714 89 K HN 0.467 nan 8.250 nan 0.000 0.440 90 E N 0.840 121.069 120.200 0.048 0.000 2.077 90 E HA -0.193 4.165 4.350 0.012 0.000 0.193 90 E C 1.919 178.590 176.600 0.118 0.000 0.989 90 E CA 1.056 57.496 56.400 0.067 0.000 0.800 90 E CB -0.022 29.717 29.700 0.065 0.000 0.746 90 E HN 0.307 nan 8.360 nan 0.000 0.452 91 A N 1.026 123.929 122.820 0.138 0.000 1.930 91 A HA -0.114 4.213 4.320 0.012 0.000 0.217 91 A C 2.200 179.921 177.584 0.228 0.000 1.175 91 A CA 0.937 53.113 52.037 0.232 0.000 0.627 91 A CB -0.610 18.470 19.000 0.134 0.000 0.815 91 A HN 0.316 nan 8.150 nan 0.000 0.443 92 L N -0.796 120.506 121.223 0.131 0.000 2.012 92 L HA -0.237 4.110 4.340 0.012 0.000 0.210 92 L C 2.710 179.641 176.870 0.102 0.000 1.073 92 L CA 1.940 56.846 54.840 0.110 0.000 0.748 92 L CB -0.394 41.703 42.059 0.064 0.000 0.891 92 L HN 0.518 nan 8.230 nan 0.000 0.431 93 E N 0.497 120.742 120.200 0.075 0.000 2.051 93 E HA -0.215 4.142 4.350 0.012 0.000 0.192 93 E C 2.068 178.677 176.600 0.014 0.000 0.991 93 E CA 1.611 58.035 56.400 0.039 0.000 0.799 93 E CB 0.074 29.788 29.700 0.024 0.000 0.748 93 E HN 0.277 nan 8.360 nan 0.000 0.449 94 K N -1.585 118.830 120.400 0.026 0.000 2.211 94 K HA 0.047 4.374 4.320 0.012 0.000 0.201 94 K C 1.006 177.419 176.600 -0.312 0.000 1.052 94 K CA 0.793 56.991 56.287 -0.148 0.000 0.973 94 K CB 0.170 32.578 32.500 -0.152 0.000 0.766 94 K HN 0.159 nan 8.250 nan 0.000 0.466 95 F N -0.166 119.833 119.950 0.083 0.000 2.767 95 F HA 0.251 4.785 4.527 0.012 0.000 0.323 95 F C 0.860 176.779 175.800 0.199 0.000 1.091 95 F CA 0.087 58.179 58.000 0.154 0.000 1.192 95 F CB 1.382 40.558 39.000 0.293 0.000 1.056 95 F HN 0.074 nan 8.300 nan 0.000 0.571 96 G N 0.804 109.761 108.800 0.261 0.000 2.728 96 G HA2 -0.240 3.727 3.960 0.012 0.000 0.294 96 G HA3 -0.240 3.727 3.960 0.012 0.000 0.294 96 G C 0.757 175.763 174.900 0.176 0.000 1.342 96 G CA -0.136 45.078 45.100 0.190 0.000 0.866 96 G HN 0.401 nan 8.290 nan 0.000 0.534 97 S N -0.824 114.947 115.700 0.119 0.000 2.527 97 S HA 0.509 4.986 4.470 0.012 0.000 0.222 97 S C 1.264 175.902 174.600 0.064 0.000 0.985 97 S CA 1.383 59.631 58.200 0.080 0.000 0.921 97 S CB 0.304 63.537 63.200 0.054 0.000 0.772 97 S HN 2.445 nan 8.310 nan 0.000 0.529 98 G N -0.028 108.820 108.800 0.079 0.000 2.559 98 G HA2 0.427 4.394 3.960 0.012 0.000 0.291 98 G HA3 0.427 4.394 3.960 0.012 0.000 0.291 98 G C 0.155 175.056 174.900 0.001 0.000 1.424 98 G CA 0.036 45.147 45.100 0.017 0.000 0.786 98 G HN 0.202 nan 8.290 nan 0.000 0.485 99 T N -3.762 110.700 114.554 -0.154 0.000 3.040 99 T HA 0.096 4.454 4.350 0.012 0.000 0.252 99 T C 1.387 176.073 174.700 -0.023 0.000 1.064 99 T CA 1.119 63.054 62.100 -0.276 0.000 1.110 99 T CB -0.430 68.024 68.868 -0.691 0.000 0.921 99 T HN 1.632 nan 8.240 nan 0.000 0.480 100 C N 1.619 120.899 119.300 -0.032 0.000 4.350 100 C HA 0.219 4.686 4.460 0.012 0.000 0.302 100 C C 1.157 176.139 174.990 -0.012 0.000 1.390 100 C CA 0.035 59.052 59.018 -0.001 0.000 2.016 100 C CB -2.462 25.302 27.740 0.040 0.000 1.271 100 C HN 1.219 nan 8.230 nan 0.000 0.760 101 G N -0.757 108.003 108.800 -0.066 0.000 2.547 101 G HA2 0.575 4.542 3.960 0.012 0.000 0.291 101 G HA3 0.575 4.542 3.960 0.012 0.000 0.291 101 G C -0.795 174.017 174.900 -0.148 0.000 1.471 101 G CA 0.444 45.498 45.100 -0.076 0.000 0.798 101 G HN 0.812 nan 8.290 nan 0.000 0.504 102 S N -0.768 114.840 115.700 -0.154 0.000 2.593 102 S HA 0.283 4.761 4.470 0.012 0.000 0.269 102 S C 1.576 176.007 174.600 -0.282 0.000 1.334 102 S CA -0.425 57.633 58.200 -0.236 0.000 1.015 102 S CB 0.791 63.851 63.200 -0.234 0.000 0.912 102 S HN 0.504 nan 8.310 nan 0.000 0.541 103 R N 1.651 121.904 120.500 -0.412 0.000 2.241 103 R HA 0.034 4.381 4.340 0.012 0.000 0.224 103 R C 1.258 177.423 176.300 -0.225 0.000 1.101 103 R CA 0.964 56.834 56.100 -0.383 0.000 0.995 103 R CB -0.455 29.478 30.300 -0.612 0.000 0.870 103 R HN 0.646 nan 8.270 nan 0.000 0.463 104 M N -0.479 118.985 119.600 -0.226 0.000 2.495 104 M HA 0.167 4.654 4.480 0.012 0.000 0.237 104 M C 1.253 177.496 176.300 -0.096 0.000 1.131 104 M CA 0.404 55.631 55.300 -0.123 0.000 1.032 104 M CB 0.024 32.540 32.600 -0.140 0.000 1.513 104 M HN 0.021 nan 8.290 nan 0.000 0.488 105 L N -0.008 121.154 121.223 -0.102 0.000 2.960 105 L HA 0.219 4.566 4.340 0.012 0.000 0.214 105 L C 1.477 178.327 176.870 -0.034 0.000 1.481 105 L CA -0.117 54.687 54.840 -0.060 0.000 2.561 105 L CB -0.246 41.776 42.059 -0.061 0.000 2.413 105 L HN 0.146 nan 8.230 nan 0.000 0.875 106 N N 0.115 118.805 118.700 -0.017 0.000 2.236 106 N HA 0.014 4.762 4.740 0.012 0.000 0.196 106 N C 0.964 176.533 175.510 0.097 0.000 1.114 106 N CA 0.713 53.792 53.050 0.048 0.000 0.859 106 N CB 0.622 39.148 38.487 0.065 0.000 0.982 106 N HN 0.481 nan 8.380 nan 0.000 0.493 107 G N -0.083 108.686 108.800 -0.052 0.000 3.141 107 G HA2 0.033 4.001 3.960 0.012 0.000 0.218 107 G HA3 0.033 4.001 3.960 0.012 0.000 0.218 107 G C -0.117 174.521 174.900 -0.437 0.000 1.170 107 G CA -0.025 44.937 45.100 -0.231 0.000 0.769 107 G HN 0.201 nan 8.290 nan 0.000 0.546 108 T N 2.445 116.903 114.554 -0.160 0.000 2.811 108 T HA 0.494 4.851 4.350 0.012 0.000 0.309 108 T C -0.786 174.056 174.700 0.237 0.000 1.005 108 T CA -0.401 61.598 62.100 -0.168 0.000 0.955 108 T CB 0.554 69.391 68.868 -0.052 0.000 0.970 108 T HN -0.024 nan 8.240 nan 0.000 0.496 109 F N 1.069 121.024 119.950 0.009 0.000 2.410 109 F HA 0.360 4.894 4.527 0.011 0.000 0.324 109 F C 1.902 177.766 175.800 0.107 0.000 1.093 109 F CA -2.000 56.074 58.000 0.122 0.000 1.028 109 F CB 0.311 39.338 39.000 0.045 0.000 1.309 109 F HN 0.598 nan 8.300 nan 0.000 0.499 110 H N 0.581 119.716 119.070 0.108 0.000 2.292 110 H HA -0.207 4.356 4.556 0.012 0.000 0.292 110 H C 1.399 176.703 175.328 -0.040 0.000 1.100 110 H CA 2.722 58.783 56.048 0.021 0.000 1.238 110 H CB 0.024 29.803 29.762 0.028 0.000 1.355 110 H HN 0.500 nan 8.280 nan 0.000 0.484 111 D N -1.125 119.156 120.400 -0.199 0.000 2.312 111 D HA -0.090 4.558 4.640 0.012 0.000 0.211 111 D C 1.778 177.895 176.300 -0.305 0.000 0.964 111 D CA 1.017 54.840 54.000 -0.294 0.000 0.877 111 D CB -0.183 40.430 40.800 -0.312 0.000 0.924 111 D HN 0.655 nan 8.370 nan 0.000 0.515 112 H N -0.055 118.951 119.070 -0.108 0.000 2.363 112 H HA 0.027 4.591 4.556 0.013 0.000 0.301 112 H C 2.142 177.444 175.328 -0.044 0.000 1.074 112 H CA 0.813 56.829 56.048 -0.054 0.000 1.354 112 H CB 0.016 29.752 29.762 -0.043 0.000 1.397 112 H HN 0.015 nan 8.280 nan 0.000 0.516 113 M N 0.484 120.109 119.600 0.042 0.000 2.117 113 M HA -0.125 4.362 4.480 0.012 0.000 0.262 113 M C 1.828 178.083 176.300 -0.074 0.000 1.065 113 M CA 1.211 56.505 55.300 -0.011 0.000 1.114 113 M CB -0.482 32.099 32.600 -0.031 0.000 1.361 113 M HN 0.311 nan 8.290 nan 0.000 0.408 114 E N -0.060 120.029 120.200 -0.184 0.000 2.077 114 E HA -0.138 4.219 4.350 0.012 0.000 0.193 114 E C 2.278 178.821 176.600 -0.094 0.000 0.989 114 E CA 1.082 57.379 56.400 -0.172 0.000 0.800 114 E CB -0.679 28.875 29.700 -0.244 0.000 0.746 114 E HN 0.329 nan 8.360 nan 0.000 0.452 115 V N 1.286 121.148 119.914 -0.085 0.000 2.453 115 V HA -0.208 3.919 4.120 0.012 0.000 0.247 115 V C 1.917 178.026 176.094 0.025 0.000 1.048 115 V CA 1.719 63.984 62.300 -0.057 0.000 1.049 115 V CB -0.137 31.652 31.823 -0.056 0.000 0.672 115 V HN 0.208 nan 8.190 nan 0.000 0.457 116 E N -0.669 119.568 120.200 0.062 0.000 2.106 116 E HA -0.287 4.070 4.350 0.012 0.000 0.192 116 E C 2.184 178.824 176.600 0.067 0.000 0.984 116 E CA 1.428 57.882 56.400 0.091 0.000 0.806 116 E CB -0.092 29.670 29.700 0.104 0.000 0.750 116 E HN 0.548 nan 8.360 nan 0.000 0.458 117 Q N 0.780 120.602 119.800 0.035 0.000 2.119 117 Q HA -0.106 4.241 4.340 0.012 0.000 0.201 117 Q C 1.919 177.940 176.000 0.036 0.000 0.972 117 Q CA 1.695 57.519 55.803 0.034 0.000 0.847 117 Q CB -0.309 28.437 28.738 0.013 0.000 0.903 117 Q HN 0.248 nan 8.270 nan 0.000 0.433 118 A N 0.095 122.921 122.820 0.009 0.000 1.908 118 A HA -0.168 4.159 4.320 0.012 0.000 0.218 118 A C 2.097 179.709 177.584 0.046 0.000 1.181 118 A CA 1.539 53.580 52.037 0.007 0.000 0.627 118 A CB -0.799 18.170 19.000 -0.052 0.000 0.818 118 A HN 0.456 nan 8.150 nan 0.000 0.445 119 L N -1.202 120.040 121.223 0.031 0.000 2.056 119 L HA -0.177 4.170 4.340 0.012 0.000 0.207 119 L C 2.875 179.879 176.870 0.223 0.000 1.078 119 L CA 1.331 56.219 54.840 0.079 0.000 0.749 119 L CB -0.463 41.574 42.059 -0.038 0.000 0.901 119 L HN 0.357 nan 8.230 nan 0.000 0.433 120 R N 0.025 120.619 120.500 0.156 0.000 2.083 120 R HA -0.189 4.158 4.340 0.012 0.000 0.237 120 R C 1.886 178.272 176.300 0.143 0.000 1.137 120 R CA 1.846 58.039 56.100 0.155 0.000 0.951 120 R CB -0.497 29.868 30.300 0.109 0.000 0.851 120 R HN 0.344 nan 8.270 nan 0.000 0.434 121 D N -0.068 120.396 120.400 0.107 0.000 2.144 121 D HA -0.145 4.502 4.640 0.012 0.000 0.200 121 D C 1.510 177.840 176.300 0.050 0.000 0.978 121 D CA 0.901 54.941 54.000 0.067 0.000 0.833 121 D CB -0.236 40.592 40.800 0.046 0.000 0.961 121 D HN 0.088 nan 8.370 nan 0.000 0.470 122 F N -0.306 119.597 119.950 -0.078 0.000 2.134 122 F HA -0.207 4.327 4.527 0.012 0.000 0.299 122 F C 1.525 177.144 175.800 -0.302 0.000 1.097 122 F CA 1.347 59.208 58.000 -0.232 0.000 1.264 122 F CB -0.036 38.744 39.000 -0.367 0.000 1.001 122 F HN -0.029 nan 8.300 nan 0.000 0.479 123 Y N -0.041 120.410 120.300 0.251 0.000 2.462 123 Y HA 0.306 4.864 4.550 0.013 0.000 0.261 123 Y C 1.617 177.580 175.900 0.105 0.000 1.146 123 Y CA 0.218 58.446 58.100 0.212 0.000 1.283 123 Y CB -0.082 38.541 38.460 0.271 0.000 1.090 123 Y HN 0.106 nan 8.280 nan 0.000 0.526 124 G N 1.844 110.741 108.800 0.162 0.000 2.295 124 G HA2 -0.262 3.705 3.960 0.012 0.000 0.287 124 G HA3 -0.262 3.705 3.960 0.012 0.000 0.287 124 G C 0.077 175.041 174.900 0.106 0.000 1.055 124 G CA 0.535 45.695 45.100 0.099 0.000 0.922 124 G HN 0.435 nan 8.290 nan 0.000 0.503 125 T N -3.790 110.839 114.554 0.126 0.000 2.912 125 T HA 0.708 5.065 4.350 0.012 0.000 0.288 125 T C 1.445 176.188 174.700 0.072 0.000 1.030 125 T CA 0.552 62.700 62.100 0.079 0.000 1.020 125 T CB 1.819 70.725 68.868 0.063 0.000 1.056 125 T HN 0.868 nan 8.240 nan 0.000 0.480 126 T N -1.258 113.326 114.554 0.050 0.000 3.043 126 T HA 0.291 4.648 4.350 0.012 0.000 0.263 126 T C 1.037 175.805 174.700 0.112 0.000 1.094 126 T CA 0.337 62.478 62.100 0.069 0.000 1.127 126 T CB -0.434 68.468 68.868 0.056 0.000 0.905 126 T HN 1.015 nan 8.240 nan 0.000 0.490 127 G N 0.093 108.969 108.800 0.127 0.000 2.452 127 G HA2 0.688 4.656 3.960 0.012 0.000 0.324 127 G HA3 0.688 4.656 3.960 0.012 0.000 0.324 127 G C -1.243 173.834 174.900 0.295 0.000 1.214 127 G CA -0.661 44.609 45.100 0.284 0.000 0.947 127 G HN 0.677 nan 8.290 nan 0.000 0.478 128 A N 1.646 124.701 122.820 0.392 0.000 2.491 128 A HA 0.672 4.999 4.320 0.012 0.000 0.293 128 A C -1.067 176.690 177.584 0.288 0.000 1.047 128 A CA -0.457 51.795 52.037 0.358 0.000 0.735 128 A CB 0.889 20.017 19.000 0.213 0.000 1.281 128 A HN 0.665 nan 8.150 nan 0.000 0.398 129 I N 2.754 123.509 120.570 0.309 0.000 2.418 129 I HA 0.413 4.590 4.170 0.012 0.000 0.287 129 I C -0.558 175.660 176.117 0.168 0.000 1.008 129 I CA -1.002 60.323 61.300 0.042 0.000 1.104 129 I CB 1.983 39.822 38.000 -0.267 0.000 1.264 129 I HN 0.343 nan 8.210 nan 0.000 0.438 130 V N 6.746 126.735 119.914 0.125 0.000 2.481 130 V HA 0.442 4.569 4.120 0.012 0.000 0.286 130 V C -0.276 175.848 176.094 0.051 0.000 1.042 130 V CA -0.232 62.176 62.300 0.181 0.000 0.928 130 V CB 1.465 33.417 31.823 0.215 0.000 0.986 130 V HN 0.402 nan 8.190 nan 0.000 0.462 131 F N 1.349 121.336 119.950 0.061 0.000 2.594 131 F HA 0.353 4.886 4.527 0.010 0.000 0.335 131 F C 1.581 177.363 175.800 -0.030 0.000 1.058 131 F CA -0.425 57.605 58.000 0.050 0.000 0.981 131 F CB 1.917 40.931 39.000 0.022 0.000 1.289 131 F HN 0.391 nan 8.300 nan 0.000 0.490 132 S N -0.777 115.035 115.700 0.186 0.000 2.453 132 S HA -0.019 4.458 4.470 0.012 0.000 0.231 132 S C 0.402 175.049 174.600 0.078 0.000 1.005 132 S CA 1.225 59.482 58.200 0.096 0.000 0.949 132 S CB -0.353 62.887 63.200 0.067 0.000 0.774 132 S HN 0.763 nan 8.310 nan 0.000 0.510 133 T N -3.560 111.047 114.554 0.089 0.000 2.843 133 T HA 0.596 4.953 4.350 0.012 0.000 0.302 133 T C 1.075 175.760 174.700 -0.025 0.000 1.232 133 T CA -0.250 61.875 62.100 0.041 0.000 1.009 133 T CB 1.312 70.230 68.868 0.083 0.000 1.254 133 T HN -0.058 nan 8.240 nan 0.000 0.504 134 G N -0.262 108.492 108.800 -0.077 0.000 2.440 134 G HA2 -0.184 3.783 3.960 0.012 0.000 0.218 134 G HA3 -0.184 3.783 3.960 0.012 0.000 0.218 134 G C 1.070 175.875 174.900 -0.159 0.000 1.154 134 G CA 1.057 46.046 45.100 -0.184 0.000 0.767 134 G HN 0.830 nan 8.290 nan 0.000 0.552 135 Y N 0.921 121.142 120.300 -0.132 0.000 2.114 135 Y HA -0.189 4.368 4.550 0.011 0.000 0.282 135 Y C 2.883 178.709 175.900 -0.124 0.000 1.165 135 Y CA 2.231 60.286 58.100 -0.075 0.000 1.148 135 Y CB -0.110 38.355 38.460 0.009 0.000 0.972 135 Y HN 0.180 nan 8.280 nan 0.000 0.504 136 M N -0.560 119.087 119.600 0.078 0.000 2.229 136 M HA -0.146 4.341 4.480 0.012 0.000 0.264 136 M C 2.466 178.504 176.300 -0.437 0.000 1.063 136 M CA 1.362 56.647 55.300 -0.025 0.000 1.114 136 M CB -0.367 32.325 32.600 0.153 0.000 1.387 136 M HN 0.438 nan 8.290 nan 0.000 0.420 137 A N 0.884 123.293 122.820 -0.686 0.000 1.877 137 A HA -0.176 4.152 4.320 0.012 0.000 0.216 137 A C 1.941 179.014 177.584 -0.851 0.000 1.186 137 A CA 1.790 53.004 52.037 -1.371 0.000 0.620 137 A CB -0.791 17.711 19.000 -0.831 0.000 0.822 137 A HN 0.494 nan 8.150 nan 0.000 0.443 138 N N -0.369 118.001 118.700 -0.550 0.000 2.106 138 N HA -0.129 4.619 4.740 0.012 0.000 0.188 138 N C 1.747 177.027 175.510 -0.383 0.000 1.029 138 N CA 1.534 54.331 53.050 -0.422 0.000 0.848 138 N CB -0.456 37.814 38.487 -0.361 0.000 1.007 138 N HN 0.403 nan 8.380 nan 0.000 0.423 139 L N 1.262 122.235 121.223 -0.417 0.000 1.990 139 L HA -0.103 4.245 4.340 0.012 0.000 0.213 139 L C 2.176 178.921 176.870 -0.210 0.000 1.072 139 L CA 2.064 56.719 54.840 -0.309 0.000 0.755 139 L CB -1.024 40.868 42.059 -0.278 0.000 0.889 139 L HN 0.135 nan 8.230 nan 0.000 0.432 140 G N -0.922 107.735 108.800 -0.238 0.000 2.394 140 G HA2 -0.255 3.712 3.960 0.012 0.000 0.214 140 G HA3 -0.255 3.712 3.960 0.012 0.000 0.214 140 G C 1.566 176.385 174.900 -0.135 0.000 1.176 140 G CA 0.827 45.861 45.100 -0.110 0.000 0.786 140 G HN 0.397 nan 8.290 nan 0.000 0.533 141 I N 0.888 121.302 120.570 -0.260 0.000 2.315 141 I HA -0.009 4.169 4.170 0.012 0.000 0.248 141 I C 2.557 178.545 176.117 -0.215 0.000 1.117 141 I CA 0.762 61.934 61.300 -0.213 0.000 1.404 141 I CB -0.103 37.746 38.000 -0.252 0.000 1.071 141 I HN 0.183 nan 8.210 nan 0.000 0.419 142 I N -0.143 120.300 120.570 -0.212 0.000 2.202 142 I HA -0.264 3.914 4.170 0.012 0.000 0.242 142 I C 2.504 178.542 176.117 -0.132 0.000 1.091 142 I CA 1.547 62.742 61.300 -0.175 0.000 1.368 142 I CB -0.505 37.393 38.000 -0.169 0.000 1.058 142 I HN 0.323 nan 8.210 nan 0.000 0.410 143 S N -0.799 114.832 115.700 -0.114 0.000 2.453 143 S HA -0.083 4.394 4.470 0.012 0.000 0.231 143 S C 1.785 176.346 174.600 -0.065 0.000 1.005 143 S CA 1.323 59.477 58.200 -0.077 0.000 0.949 143 S CB -0.501 62.665 63.200 -0.056 0.000 0.774 143 S HN 0.355 nan 8.310 nan 0.000 0.510 144 T N 2.091 116.599 114.554 -0.076 0.000 3.010 144 T HA 0.337 4.694 4.350 0.012 0.000 0.252 144 T C 1.641 176.287 174.700 -0.090 0.000 1.047 144 T CA 0.430 62.491 62.100 -0.065 0.000 1.140 144 T CB -0.240 68.598 68.868 -0.051 0.000 0.885 144 T HN 0.244 nan 8.240 nan 0.000 0.464 145 L N 0.665 121.808 121.223 -0.133 0.000 2.109 145 L HA 0.204 4.551 4.340 0.012 0.000 0.207 145 L C 1.242 178.056 176.870 -0.094 0.000 1.086 145 L CA 0.349 55.099 54.840 -0.149 0.000 0.760 145 L CB -0.249 41.653 42.059 -0.262 0.000 0.910 145 L HN 0.153 nan 8.230 nan 0.000 0.437 146 A N -0.267 122.502 122.820 -0.085 0.000 2.273 146 A HA 0.616 4.943 4.320 0.012 0.000 0.315 146 A C 0.102 177.648 177.584 -0.064 0.000 1.256 146 A CA -0.130 51.870 52.037 -0.061 0.000 0.851 146 A CB 0.747 19.714 19.000 -0.054 0.000 1.172 146 A HN 0.205 nan 8.150 nan 0.000 0.508 147 G N 0.740 109.505 108.800 -0.058 0.000 2.795 147 G HA2 0.490 4.458 3.960 0.012 0.000 0.267 147 G HA3 0.490 4.458 3.960 0.012 0.000 0.267 147 G C -0.159 174.692 174.900 -0.081 0.000 1.362 147 G CA -0.839 44.225 45.100 -0.059 0.000 1.048 147 G HN 0.830 nan 8.290 nan 0.000 0.547 148 K N -0.443 119.915 120.400 -0.071 0.000 2.484 148 K HA 0.360 4.688 4.320 0.012 0.000 0.280 148 K C 1.193 177.733 176.600 -0.100 0.000 1.013 148 K CA 1.145 57.380 56.287 -0.086 0.000 1.029 148 K CB 0.064 32.530 32.500 -0.058 0.000 0.902 148 K HN 1.251 nan 8.250 nan 0.000 0.481 149 G N 2.535 111.242 108.800 -0.155 0.000 2.179 149 G HA2 -0.263 3.705 3.960 0.012 0.000 0.260 149 G HA3 -0.263 3.705 3.960 0.012 0.000 0.260 149 G C -0.192 174.569 174.900 -0.233 0.000 0.977 149 G CA 0.505 45.507 45.100 -0.164 0.000 0.641 149 G HN 0.668 nan 8.290 nan 0.000 0.533 150 E N -1.336 118.703 120.200 -0.269 0.000 2.281 150 E HA 0.727 5.084 4.350 0.012 0.000 0.257 150 E C -1.036 175.303 176.600 -0.436 0.000 0.971 150 E CA -0.977 55.304 56.400 -0.199 0.000 0.839 150 E CB 1.151 30.822 29.700 -0.047 0.000 1.238 150 E HN 0.245 nan 8.360 nan 0.000 0.412 151 Y N -0.469 119.829 120.300 -0.004 0.000 2.425 151 Y HA 0.389 4.948 4.550 0.014 0.000 0.344 151 Y C -0.678 175.217 175.900 -0.007 0.000 0.969 151 Y CA -0.971 57.127 58.100 -0.004 0.000 1.052 151 Y CB 1.823 40.282 38.460 -0.002 0.000 1.215 151 Y HN 0.129 nan 8.280 nan 0.000 0.451 152 V N 5.242 125.224 119.914 0.113 0.000 2.384 152 V HA 0.448 4.576 4.120 0.012 0.000 0.287 152 V C -0.584 175.560 176.094 0.083 0.000 1.020 152 V CA -0.685 61.651 62.300 0.061 0.000 0.850 152 V CB 1.209 33.025 31.823 -0.011 0.000 0.987 152 V HN 0.513 nan 8.190 nan 0.000 0.436 153 I N 6.810 127.436 120.570 0.093 0.000 2.362 153 I HA 0.648 4.826 4.170 0.012 0.000 0.289 153 I C -0.347 175.874 176.117 0.173 0.000 0.994 153 I CA -0.150 61.234 61.300 0.141 0.000 1.158 153 I CB 1.535 39.611 38.000 0.126 0.000 1.315 153 I HN 0.599 nan 8.210 nan 0.000 0.451 154 L N 2.284 123.587 121.223 0.133 0.000 2.465 154 L HA 0.697 5.045 4.340 0.012 0.000 0.257 154 L C -0.885 175.680 176.870 -0.507 0.000 0.988 154 L CA -0.906 53.896 54.840 -0.063 0.000 0.827 154 L CB 2.076 43.990 42.059 -0.242 0.000 1.397 154 L HN 0.390 nan 8.230 nan 0.000 0.410 155 D N 1.323 121.281 120.400 -0.736 0.000 2.455 155 D HA 0.134 4.782 4.640 0.012 0.000 0.241 155 D C 1.124 177.130 176.300 -0.489 0.000 1.138 155 D CA 0.828 54.194 54.000 -1.057 0.000 0.877 155 D CB 2.190 42.717 40.800 -0.455 0.000 1.187 155 D HN 0.814 nan 8.370 nan 0.000 0.451 156 A N 4.099 126.698 122.820 -0.369 0.000 1.986 156 A HA -0.198 4.129 4.320 0.012 0.000 0.220 156 A C 1.154 178.769 177.584 0.052 0.000 1.171 156 A CA 1.375 53.372 52.037 -0.066 0.000 0.640 156 A CB 0.037 19.008 19.000 -0.049 0.000 0.811 156 A HN 0.589 nan 8.150 nan 0.000 0.451 157 D N 0.003 120.375 120.400 -0.047 0.000 2.525 157 D HA 0.224 4.871 4.640 0.012 0.000 0.229 157 D C -0.143 176.165 176.300 0.014 0.000 1.202 157 D CA -0.010 53.949 54.000 -0.069 0.000 0.828 157 D CB 0.169 40.749 40.800 -0.365 0.000 1.008 157 D HN 0.186 nan 8.370 nan 0.000 0.493 158 S N 0.376 116.102 115.700 0.044 0.000 2.573 158 S HA -0.065 4.413 4.470 0.012 0.000 0.277 158 S C 0.498 175.183 174.600 0.140 0.000 1.346 158 S CA -0.248 57.963 58.200 0.018 0.000 1.034 158 S CB 0.763 63.825 63.200 -0.230 0.000 0.879 158 S HN 0.384 nan 8.310 nan 0.000 0.528 159 H N 1.267 120.364 119.070 0.045 0.000 3.092 159 H HA -0.034 4.529 4.556 0.012 0.000 0.332 159 H C 1.445 176.837 175.328 0.107 0.000 1.029 159 H CA 0.556 56.646 56.048 0.070 0.000 1.376 159 H CB 0.425 30.208 29.762 0.034 0.000 1.329 159 H HN 0.752 nan 8.280 nan 0.000 0.598 160 A N 3.711 126.378 122.820 -0.255 0.000 1.958 160 A HA -0.267 4.060 4.320 0.012 0.000 0.221 160 A C 2.550 180.184 177.584 0.083 0.000 1.178 160 A CA 2.352 54.367 52.037 -0.037 0.000 0.642 160 A CB -0.907 18.024 19.000 -0.115 0.000 0.816 160 A HN 0.830 nan 8.150 nan 0.000 0.453 161 S N -0.257 115.549 115.700 0.176 0.000 2.402 161 S HA -0.081 4.396 4.470 0.012 0.000 0.229 161 S C 1.826 176.314 174.600 -0.187 0.000 1.021 161 S CA 1.323 59.398 58.200 -0.207 0.000 0.974 161 S CB -0.688 62.336 63.200 -0.295 0.000 0.800 161 S HN 0.507 nan 8.310 nan 0.000 0.484 162 I N -0.020 120.521 120.570 -0.049 0.000 2.233 162 I HA -0.111 4.067 4.170 0.012 0.000 0.243 162 I C 2.394 178.425 176.117 -0.142 0.000 1.093 162 I CA 1.424 62.642 61.300 -0.137 0.000 1.380 162 I CB -0.476 37.434 38.000 -0.149 0.000 1.067 162 I HN 0.212 nan 8.210 nan 0.000 0.413 163 Y N 1.232 121.491 120.300 -0.069 0.000 2.165 163 Y HA -0.306 4.250 4.550 0.011 0.000 0.286 163 Y C 2.343 178.200 175.900 -0.072 0.000 1.155 163 Y CA 1.443 59.505 58.100 -0.064 0.000 1.164 163 Y CB -0.266 38.160 38.460 -0.057 0.000 0.978 163 Y HN 0.220 nan 8.280 nan 0.000 0.513 164 D N -0.983 119.456 120.400 0.065 0.000 2.144 164 D HA -0.118 4.529 4.640 0.012 0.000 0.200 164 D C 2.342 178.607 176.300 -0.057 0.000 0.978 164 D CA 1.278 55.280 54.000 0.003 0.000 0.833 164 D CB -0.809 39.984 40.800 -0.013 0.000 0.961 164 D HN 0.413 nan 8.370 nan 0.000 0.470 165 G N 0.292 109.017 108.800 -0.125 0.000 2.440 165 G HA2 -0.283 3.684 3.960 0.012 0.000 0.218 165 G HA3 -0.283 3.684 3.960 0.012 0.000 0.218 165 G C 1.905 176.756 174.900 -0.081 0.000 1.154 165 G CA 1.014 46.036 45.100 -0.129 0.000 0.767 165 G HN 0.320 nan 8.290 nan 0.000 0.552 166 C N -0.117 119.145 119.300 -0.063 0.000 2.413 166 C HA -0.056 4.412 4.460 0.012 0.000 0.276 166 C C 2.807 177.790 174.990 -0.011 0.000 1.236 166 C CA 1.238 60.234 59.018 -0.037 0.000 1.735 166 C CB -0.738 26.989 27.740 -0.022 0.000 2.031 166 C HN 0.582 nan 8.230 nan 0.000 0.474 167 Q N 0.863 120.671 119.800 0.013 0.000 2.170 167 Q HA -0.212 4.135 4.340 0.012 0.000 0.203 167 Q C 2.037 178.035 176.000 -0.003 0.000 0.976 167 Q CA 1.872 57.683 55.803 0.014 0.000 0.858 167 Q CB -0.444 28.310 28.738 0.028 0.000 0.907 167 Q HN 0.669 nan 8.270 nan 0.000 0.433 168 Q N -0.586 119.207 119.800 -0.013 0.000 2.230 168 Q HA 0.135 4.482 4.340 0.012 0.000 0.202 168 Q C 0.496 176.483 176.000 -0.022 0.000 0.963 168 Q CA 1.132 56.927 55.803 -0.014 0.000 0.866 168 Q CB -0.389 28.338 28.738 -0.018 0.000 0.931 168 Q HN 0.402 nan 8.270 nan 0.000 0.452 169 G N -0.600 108.181 108.800 -0.032 0.000 2.537 169 G HA2 0.186 4.153 3.960 0.012 0.000 0.297 169 G HA3 0.186 4.153 3.960 0.012 0.000 0.297 169 G C 0.040 174.916 174.900 -0.039 0.000 1.310 169 G CA -0.500 44.577 45.100 -0.039 0.000 1.027 169 G HN 0.258 nan 8.290 nan 0.000 0.505 170 N N -0.187 118.484 118.700 -0.048 0.000 2.234 170 N HA 0.247 4.994 4.740 0.012 0.000 0.227 170 N C 0.608 176.071 175.510 -0.079 0.000 1.151 170 N CA -0.155 52.863 53.050 -0.053 0.000 0.865 170 N CB 1.145 39.603 38.487 -0.047 0.000 1.066 170 N HN 0.560 nan 8.380 nan 0.000 0.515 171 A N 0.594 123.361 122.820 -0.088 0.000 2.272 171 A HA 0.342 4.669 4.320 0.012 0.000 0.275 171 A C 0.405 177.903 177.584 -0.144 0.000 1.096 171 A CA -0.318 51.639 52.037 -0.135 0.000 0.822 171 A CB 0.799 19.732 19.000 -0.113 0.000 1.088 171 A HN -0.008 nan 8.150 nan 0.000 0.495 172 E N 0.729 120.779 120.200 -0.250 0.000 2.289 172 E HA 0.291 4.648 4.350 0.012 0.000 0.278 172 E C -0.579 176.005 176.600 -0.025 0.000 1.032 172 E CA -0.149 56.142 56.400 -0.182 0.000 0.854 172 E CB 0.814 30.272 29.700 -0.403 0.000 1.046 172 E HN 0.342 nan 8.360 nan 0.000 0.409 173 I N 2.747 123.335 120.570 0.030 0.000 2.359 173 I HA 0.209 4.386 4.170 0.012 0.000 0.294 173 I C 0.068 176.245 176.117 0.100 0.000 0.987 173 I CA -0.957 60.377 61.300 0.058 0.000 1.225 173 I CB 1.245 39.271 38.000 0.044 0.000 1.366 173 I HN 0.091 nan 8.210 nan 0.000 0.466 174 V N 7.148 127.128 119.914 0.110 0.000 2.340 174 V HA 0.384 4.512 4.120 0.012 0.000 0.277 174 V C 0.328 176.491 176.094 0.115 0.000 1.017 174 V CA -0.840 61.532 62.300 0.120 0.000 0.820 174 V CB 0.877 32.779 31.823 0.132 0.000 1.028 174 V HN 0.636 nan 8.190 nan 0.000 0.436 175 R N 3.911 124.464 120.500 0.089 0.000 2.490 175 R HA 0.604 4.952 4.340 0.012 0.000 0.280 175 R C -0.502 175.865 176.300 0.112 0.000 1.077 175 R CA -0.130 55.996 56.100 0.043 0.000 1.065 175 R CB 0.903 31.238 30.300 0.058 0.000 1.003 175 R HN 0.685 nan 8.270 nan 0.000 0.470 176 F N -0.953 119.011 119.950 0.023 0.000 2.561 176 F HA 0.521 5.055 4.527 0.011 0.000 0.321 176 F C 0.076 175.895 175.800 0.031 0.000 1.065 176 F CA -1.800 56.210 58.000 0.017 0.000 0.934 176 F CB 0.902 39.902 39.000 0.000 0.000 1.215 176 F HN 0.287 nan 8.300 nan 0.000 0.471 177 R N 1.683 122.315 120.500 0.220 0.000 2.585 177 R HA -0.005 4.342 4.340 0.012 0.000 0.275 177 R C -0.335 176.025 176.300 0.101 0.000 1.018 177 R CA -0.132 56.039 56.100 0.119 0.000 1.072 177 R CB -0.055 30.317 30.300 0.121 0.000 0.953 177 R HN 0.927 nan 8.270 nan 0.000 0.419 178 H N 4.220 123.243 119.070 -0.078 0.000 3.125 178 H HA -0.116 4.447 4.556 0.012 0.000 0.310 178 H C 0.310 175.617 175.328 -0.035 0.000 0.980 178 H CA 1.756 57.715 56.048 -0.149 0.000 1.422 178 H CB 0.266 29.912 29.762 -0.193 0.000 1.432 178 H HN 0.836 nan 8.280 nan 0.000 0.577 179 N N 1.991 120.346 118.700 -0.575 0.000 2.741 179 N HA -0.246 4.501 4.740 0.012 0.000 0.250 179 N C -1.150 174.362 175.510 0.003 0.000 1.115 179 N CA 1.155 54.014 53.050 -0.317 0.000 0.724 179 N CB -1.189 36.949 38.487 -0.581 0.000 1.090 179 N HN 0.478 nan 8.380 nan 0.000 0.558 180 S N -0.575 115.214 115.700 0.150 0.000 2.474 180 S HA 0.456 4.933 4.470 0.012 0.000 0.320 180 S C 1.405 176.035 174.600 0.050 0.000 1.067 180 S CA -0.391 57.877 58.200 0.114 0.000 1.127 180 S CB 0.741 64.022 63.200 0.134 0.000 0.971 180 S HN 0.145 nan 8.310 nan 0.000 0.472 181 V N 4.696 124.610 119.914 -0.001 0.000 2.332 181 V HA -0.126 4.001 4.120 0.012 0.000 0.248 181 V C 2.563 178.607 176.094 -0.083 0.000 1.055 181 V CA 2.284 64.542 62.300 -0.069 0.000 1.038 181 V CB -0.746 31.058 31.823 -0.031 0.000 0.651 181 V HN 0.844 nan 8.190 nan 0.000 0.450 182 E N 0.735 120.916 120.200 -0.033 0.000 2.051 182 E HA -0.257 4.100 4.350 0.012 0.000 0.192 182 E C 1.860 178.439 176.600 -0.035 0.000 0.991 182 E CA 1.858 58.243 56.400 -0.024 0.000 0.799 182 E CB -0.409 29.291 29.700 -0.000 0.000 0.748 182 E HN 0.616 nan 8.360 nan 0.000 0.449 183 D N -0.965 119.428 120.400 -0.011 0.000 2.144 183 D HA -0.130 4.518 4.640 0.012 0.000 0.200 183 D C 1.898 178.149 176.300 -0.082 0.000 0.978 183 D CA 0.856 54.864 54.000 0.013 0.000 0.833 183 D CB -0.191 40.681 40.800 0.119 0.000 0.961 183 D HN 0.259 nan 8.370 nan 0.000 0.470 184 L N 0.618 121.656 121.223 -0.309 0.000 2.012 184 L HA -0.157 4.191 4.340 0.012 0.000 0.210 184 L C 1.766 178.451 176.870 -0.308 0.000 1.073 184 L CA 2.010 56.478 54.840 -0.621 0.000 0.748 184 L CB -0.923 40.510 42.059 -1.043 0.000 0.891 184 L HN -0.015 nan 8.230 nan 0.000 0.431 185 D N -0.671 119.619 120.400 -0.184 0.000 2.097 185 D HA -0.190 4.457 4.640 0.012 0.000 0.195 185 D C 2.026 178.268 176.300 -0.097 0.000 0.989 185 D CA 1.165 55.131 54.000 -0.057 0.000 0.827 185 D CB 0.093 40.899 40.800 0.010 0.000 0.966 185 D HN 0.222 nan 8.370 nan 0.000 0.456 186 K N 0.428 120.781 120.400 -0.078 0.000 2.057 186 K HA -0.036 4.292 4.320 0.012 0.000 0.206 186 K C 2.256 178.790 176.600 -0.110 0.000 1.050 186 K CA 0.622 56.869 56.287 -0.068 0.000 0.935 186 K CB -0.242 32.239 32.500 -0.031 0.000 0.715 186 K HN 0.186 nan 8.250 nan 0.000 0.439 187 R N 0.807 121.242 120.500 -0.108 0.000 2.075 187 R HA 0.005 4.352 4.340 0.012 0.000 0.232 187 R C 2.544 178.726 176.300 -0.197 0.000 1.126 187 R CA 0.764 56.804 56.100 -0.101 0.000 0.963 187 R CB -0.797 29.489 30.300 -0.022 0.000 0.858 187 R HN 0.201 nan 8.270 nan 0.000 0.435 188 L N -0.125 120.918 121.223 -0.301 0.000 2.042 188 L HA -0.123 4.224 4.340 0.012 0.000 0.210 188 L C 2.464 178.961 176.870 -0.622 0.000 1.076 188 L CA 1.554 56.109 54.840 -0.474 0.000 0.749 188 L CB -0.800 40.893 42.059 -0.610 0.000 0.893 188 L HN 0.331 nan 8.230 nan 0.000 0.432 189 G N -0.758 107.653 108.800 -0.648 0.000 2.470 189 G HA2 -0.211 3.756 3.960 0.012 0.000 0.220 189 G HA3 -0.211 3.756 3.960 0.012 0.000 0.220 189 G C 1.681 176.476 174.900 -0.174 0.000 1.121 189 G CA 0.208 45.089 45.100 -0.365 0.000 0.766 189 G HN 0.310 nan 8.290 nan 0.000 0.553 190 R N -0.651 119.745 120.500 -0.174 0.000 2.297 190 R HA 0.253 4.600 4.340 0.012 0.000 0.197 190 R C 0.404 176.616 176.300 -0.146 0.000 0.943 190 R CA -0.273 55.757 56.100 -0.117 0.000 1.038 190 R CB -0.057 30.193 30.300 -0.083 0.000 0.957 190 R HN 0.291 nan 8.270 nan 0.000 0.484 191 L N 2.092 123.173 121.223 -0.237 0.000 2.436 191 L HA 0.235 4.582 4.340 0.012 0.000 0.265 191 L C -1.992 174.740 176.870 -0.231 0.000 1.168 191 L CA -2.173 52.460 54.840 -0.345 0.000 0.815 191 L CB 0.108 41.799 42.059 -0.615 0.000 1.109 191 L HN -0.221 nan 8.230 nan 0.000 0.462 192 P HA 0.039 nan 4.420 nan 0.000 0.266 192 P C -0.131 177.133 177.300 -0.059 0.000 1.195 192 P CA -0.270 62.792 63.100 -0.063 0.000 0.768 192 P CB 0.517 32.230 31.700 0.022 0.000 0.838 193 K N 2.187 122.577 120.400 -0.017 0.000 2.103 193 K HA -0.137 4.191 4.320 0.012 0.000 0.204 193 K C 1.723 178.336 176.600 0.022 0.000 1.052 193 K CA 1.405 57.692 56.287 0.001 0.000 0.945 193 K CB -0.227 32.281 32.500 0.013 0.000 0.722 193 K HN 0.577 nan 8.250 nan 0.000 0.443 194 E N 0.910 121.131 120.200 0.035 0.000 2.047 194 E HA -0.045 4.312 4.350 0.012 0.000 0.191 194 E C -1.425 175.216 176.600 0.069 0.000 0.987 194 E CA 0.136 56.565 56.400 0.047 0.000 0.799 194 E CB -0.591 29.135 29.700 0.044 0.000 0.752 194 E HN 0.143 nan 8.360 nan 0.000 0.449 195 P HA 0.051 nan 4.420 nan 0.000 0.269 195 P C -1.175 176.212 177.300 0.144 0.000 1.209 195 P CA 0.123 63.309 63.100 0.144 0.000 0.776 195 P CB 1.132 32.992 31.700 0.267 0.000 0.876 196 A N 3.229 126.121 122.820 0.120 0.000 2.425 196 A HA 0.349 4.676 4.320 0.012 0.000 0.242 196 A C 0.054 177.728 177.584 0.150 0.000 1.077 196 A CA 0.205 52.309 52.037 0.110 0.000 0.781 196 A CB 0.007 19.057 19.000 0.084 0.000 1.020 196 A HN 0.524 nan 8.150 nan 0.000 0.494 197 K N 0.286 120.763 120.400 0.127 0.000 2.498 197 K HA 0.541 4.869 4.320 0.012 0.000 0.254 197 K C -1.864 174.801 176.600 0.108 0.000 0.933 197 K CA -0.670 55.700 56.287 0.138 0.000 0.806 197 K CB 2.240 34.799 32.500 0.098 0.000 1.301 197 K HN 0.431 nan 8.250 nan 0.000 0.432 198 L N 2.920 124.202 121.223 0.098 0.000 2.316 198 L HA 0.361 4.708 4.340 0.012 0.000 0.280 198 L C -1.300 175.613 176.870 0.072 0.000 1.006 198 L CA -0.648 54.241 54.840 0.082 0.000 0.836 198 L CB 1.729 43.810 42.059 0.036 0.000 1.221 198 L HN 0.384 nan 8.230 nan 0.000 0.418 199 V N 6.133 126.092 119.914 0.075 0.000 2.406 199 V HA 0.391 4.518 4.120 0.012 0.000 0.272 199 V C -0.147 175.990 176.094 0.073 0.000 1.043 199 V CA -0.502 61.844 62.300 0.077 0.000 0.915 199 V CB 1.504 33.359 31.823 0.054 0.000 0.988 199 V HN 0.493 nan 8.190 nan 0.000 0.466 200 V N 7.459 127.418 119.914 0.074 0.000 2.370 200 V HA 0.541 4.668 4.120 0.012 0.000 0.283 200 V C -0.147 175.992 176.094 0.076 0.000 1.023 200 V CA -0.384 61.936 62.300 0.034 0.000 0.857 200 V CB 1.398 33.202 31.823 -0.032 0.000 0.985 200 V HN 0.633 nan 8.190 nan 0.000 0.443 201 L N 4.138 125.397 121.223 0.061 0.000 2.371 201 L HA 0.669 5.016 4.340 0.012 0.000 0.262 201 L C -0.356 176.543 176.870 0.047 0.000 1.006 201 L CA -0.704 54.195 54.840 0.098 0.000 0.818 201 L CB 2.694 44.812 42.059 0.099 0.000 1.354 201 L HN 0.538 nan 8.230 nan 0.000 0.415 202 E N 0.193 120.440 120.200 0.079 0.000 2.183 202 E HA 0.295 4.653 4.350 0.012 0.000 0.271 202 E C 0.403 176.952 176.600 -0.086 0.000 0.919 202 E CA -0.358 56.056 56.400 0.025 0.000 0.781 202 E CB 2.248 32.014 29.700 0.109 0.000 1.140 202 E HN 0.800 nan 8.360 nan 0.000 0.402 203 G N 2.124 110.850 108.800 -0.124 0.000 2.404 203 G HA2 -0.094 3.873 3.960 0.012 0.000 0.215 203 G HA3 -0.094 3.873 3.960 0.012 0.000 0.215 203 G C 0.461 175.147 174.900 -0.357 0.000 1.174 203 G CA 0.388 45.355 45.100 -0.221 0.000 0.780 203 G HN 0.324 nan 8.290 nan 0.000 0.537 204 V N 0.760 120.506 119.914 -0.280 0.000 2.459 204 V HA 0.375 4.502 4.120 0.012 0.000 0.295 204 V C -1.155 174.873 176.094 -0.110 0.000 1.029 204 V CA -1.234 60.923 62.300 -0.239 0.000 0.874 204 V CB 1.391 33.137 31.823 -0.129 0.000 0.985 204 V HN 0.223 nan 8.190 nan 0.000 0.438 205 Y N 3.165 123.489 120.300 0.039 0.000 2.486 205 Y HA 0.178 4.735 4.550 0.012 0.000 0.348 205 Y C 1.766 177.663 175.900 -0.006 0.000 1.000 205 Y CA -0.516 57.620 58.100 0.060 0.000 1.253 205 Y CB 0.886 39.432 38.460 0.144 0.000 1.140 205 Y HN 0.793 nan 8.280 nan 0.000 0.526 206 S N 2.195 117.933 115.700 0.064 0.000 2.423 206 S HA -0.227 4.251 4.470 0.012 0.000 0.231 206 S C 1.946 176.553 174.600 0.012 0.000 1.014 206 S CA 0.962 59.076 58.200 -0.144 0.000 0.965 206 S CB -0.258 62.736 63.200 -0.343 0.000 0.785 206 S HN 0.833 nan 8.310 nan 0.000 0.495 207 M N 0.861 120.500 119.600 0.065 0.000 2.067 207 M HA 0.052 4.539 4.480 0.012 0.000 0.260 207 M C 1.641 177.990 176.300 0.080 0.000 1.069 207 M CA 1.760 57.095 55.300 0.058 0.000 1.117 207 M CB -0.144 32.459 32.600 0.006 0.000 1.334 207 M HN 0.356 nan 8.290 nan 0.000 0.407 208 L N -1.313 119.973 121.223 0.106 0.000 2.590 208 L HA 0.289 4.636 4.340 0.012 0.000 0.227 208 L C 1.179 178.144 176.870 0.159 0.000 1.099 208 L CA 0.380 55.295 54.840 0.126 0.000 0.872 208 L CB 0.146 42.283 42.059 0.130 0.000 1.088 208 L HN 0.679 nan 8.230 nan 0.000 0.479 209 G N 1.420 110.316 108.800 0.161 0.000 2.147 209 G HA2 -0.242 3.725 3.960 0.012 0.000 0.244 209 G HA3 -0.242 3.725 3.960 0.012 0.000 0.244 209 G C -0.125 174.890 174.900 0.192 0.000 1.005 209 G CA 0.412 45.611 45.100 0.165 0.000 0.713 209 G HN 0.492 nan 8.290 nan 0.000 0.515 210 D N -0.311 120.222 120.400 0.222 0.000 2.432 210 D HA 0.623 5.270 4.640 0.012 0.000 0.258 210 D C 0.528 176.875 176.300 0.078 0.000 1.146 210 D CA -0.895 53.233 54.000 0.214 0.000 1.015 210 D CB 1.030 42.002 40.800 0.287 0.000 1.107 210 D HN 0.050 nan 8.370 nan 0.000 0.529 211 I N -0.063 120.510 120.570 0.005 0.000 2.493 211 I HA 0.424 4.601 4.170 0.012 0.000 0.298 211 I C 0.457 176.386 176.117 -0.312 0.000 0.998 211 I CA -1.194 59.996 61.300 -0.182 0.000 1.137 211 I CB 0.911 38.898 38.000 -0.022 0.000 1.310 211 I HN 0.570 nan 8.210 nan 0.000 0.445 212 A N 7.919 130.404 122.820 -0.559 0.000 2.371 212 A HA 0.527 4.854 4.320 0.012 0.000 0.257 212 A C -2.068 175.459 177.584 -0.095 0.000 1.089 212 A CA -1.038 50.781 52.037 -0.363 0.000 0.794 212 A CB -0.292 18.491 19.000 -0.362 0.000 1.029 212 A HN 0.552 nan 8.150 nan 0.000 0.488 213 P HA 0.144 nan 4.420 nan 0.000 0.230 213 P C 0.661 177.969 177.300 0.013 0.000 1.791 213 P CA -0.026 63.084 63.100 0.016 0.000 1.020 213 P CB 0.014 31.736 31.700 0.037 0.000 1.977 214 L N 0.571 121.794 121.223 0.000 0.000 2.046 214 L HA -0.197 4.150 4.340 0.012 0.000 0.208 214 L C 2.661 179.541 176.870 0.017 0.000 1.077 214 L CA 1.655 56.504 54.840 0.014 0.000 0.747 214 L CB -0.687 41.386 42.059 0.023 0.000 0.896 214 L HN 0.208 nan 8.230 nan 0.000 0.432 215 K N 0.555 120.964 120.400 0.015 0.000 2.044 215 K HA -0.249 4.078 4.320 0.012 0.000 0.210 215 K C 1.938 178.539 176.600 0.001 0.000 1.049 215 K CA 1.989 58.283 56.287 0.012 0.000 0.927 215 K CB 0.090 32.595 32.500 0.008 0.000 0.713 215 K HN 0.202 nan 8.250 nan 0.000 0.443 216 E N 0.224 120.424 120.200 -0.001 0.000 2.072 216 E HA -0.097 4.260 4.350 0.012 0.000 0.190 216 E C 1.996 178.584 176.600 -0.021 0.000 0.982 216 E CA 1.444 57.838 56.400 -0.010 0.000 0.803 216 E CB -0.040 29.656 29.700 -0.007 0.000 0.755 216 E HN 0.330 nan 8.360 nan 0.000 0.453 217 M N -0.171 119.418 119.600 -0.019 0.000 2.175 217 M HA -0.122 4.365 4.480 0.012 0.000 0.264 217 M C 2.060 178.340 176.300 -0.033 0.000 1.063 217 M CA 0.929 56.203 55.300 -0.042 0.000 1.119 217 M CB -0.051 32.535 32.600 -0.023 0.000 1.377 217 M HN 0.012 nan 8.290 nan 0.000 0.415 218 V N 0.350 120.256 119.914 -0.013 0.000 2.427 218 V HA -0.216 3.911 4.120 0.012 0.000 0.248 218 V C 2.637 178.720 176.094 -0.018 0.000 1.051 218 V CA 1.859 64.152 62.300 -0.011 0.000 1.048 218 V CB -1.180 30.642 31.823 -0.002 0.000 0.666 218 V HN 0.498 nan 8.190 nan 0.000 0.456 219 A N -0.090 122.718 122.820 -0.021 0.000 1.908 219 A HA -0.185 4.142 4.320 0.012 0.000 0.218 219 A C 2.415 179.973 177.584 -0.044 0.000 1.181 219 A CA 2.229 54.247 52.037 -0.032 0.000 0.627 219 A CB -0.736 18.246 19.000 -0.030 0.000 0.818 219 A HN 0.331 nan 8.150 nan 0.000 0.445 220 V N -0.217 119.676 119.914 -0.035 0.000 2.295 220 V HA -0.257 3.870 4.120 0.012 0.000 0.246 220 V C 3.076 179.192 176.094 0.038 0.000 1.049 220 V CA 1.981 64.272 62.300 -0.014 0.000 1.024 220 V CB -1.244 30.572 31.823 -0.012 0.000 0.648 220 V HN 0.639 nan 8.190 nan 0.000 0.447 221 A N -0.351 122.478 122.820 0.015 0.000 1.883 221 A HA -0.265 4.062 4.320 0.012 0.000 0.217 221 A C 2.297 179.898 177.584 0.027 0.000 1.186 221 A CA 2.112 54.169 52.037 0.033 0.000 0.624 221 A CB -0.445 18.559 19.000 0.007 0.000 0.822 221 A HN 0.549 nan 8.150 nan 0.000 0.444 222 K N -0.572 119.821 120.400 -0.011 0.000 2.103 222 K HA -0.112 4.216 4.320 0.012 0.000 0.204 222 K C 2.156 178.721 176.600 -0.059 0.000 1.052 222 K CA 1.308 57.579 56.287 -0.026 0.000 0.945 222 K CB -0.138 32.342 32.500 -0.033 0.000 0.722 222 K HN 0.521 nan 8.250 nan 0.000 0.443 223 K N 0.646 120.976 120.400 -0.116 0.000 2.103 223 K HA -0.178 4.149 4.320 0.012 0.000 0.207 223 K C 1.301 177.718 176.600 -0.306 0.000 1.048 223 K CA 1.361 57.506 56.287 -0.237 0.000 0.930 223 K CB 0.047 32.337 32.500 -0.350 0.000 0.716 223 K HN 0.275 nan 8.250 nan 0.000 0.444 224 H N -1.311 117.733 119.070 -0.042 0.000 2.529 224 H HA 0.141 4.704 4.556 0.012 0.000 0.277 224 H C 0.870 176.178 175.328 -0.033 0.000 1.004 224 H CA 0.727 56.748 56.048 -0.045 0.000 1.167 224 H CB 0.851 30.576 29.762 -0.062 0.000 1.445 224 H HN 0.532 nan 8.280 nan 0.000 0.554 225 G N 1.079 109.906 108.800 0.046 0.000 2.160 225 G HA2 -0.262 3.706 3.960 0.012 0.000 0.251 225 G HA3 -0.262 3.706 3.960 0.012 0.000 0.251 225 G C 0.467 175.395 174.900 0.047 0.000 1.008 225 G CA 0.328 45.448 45.100 0.034 0.000 0.724 225 G HN 0.677 nan 8.290 nan 0.000 0.514 226 A N -0.172 122.681 122.820 0.055 0.000 2.302 226 A HA 0.825 5.152 4.320 0.012 0.000 0.285 226 A C 0.754 178.370 177.584 0.052 0.000 1.105 226 A CA -0.165 51.906 52.037 0.058 0.000 0.816 226 A CB 0.454 19.486 19.000 0.053 0.000 1.067 226 A HN 0.531 nan 8.150 nan 0.000 0.489 227 M N 1.131 120.778 119.600 0.079 0.000 2.255 227 M HA 0.387 4.874 4.480 0.012 0.000 0.336 227 M C -0.768 175.589 176.300 0.095 0.000 1.135 227 M CA -0.195 55.158 55.300 0.089 0.000 1.145 227 M CB 1.089 33.805 32.600 0.192 0.000 1.473 227 M HN 0.331 nan 8.290 nan 0.000 0.462 228 V N 3.182 123.133 119.914 0.062 0.000 2.540 228 V HA 0.508 4.635 4.120 0.012 0.000 0.302 228 V C -0.818 175.337 176.094 0.101 0.000 1.035 228 V CA -0.755 61.577 62.300 0.053 0.000 0.873 228 V CB 2.005 33.821 31.823 -0.012 0.000 0.992 228 V HN 0.716 nan 8.190 nan 0.000 0.428 229 L N 5.745 127.035 121.223 0.111 0.000 2.333 229 L HA 0.789 5.136 4.340 0.012 0.000 0.280 229 L C -1.105 175.758 176.870 -0.013 0.000 1.004 229 L CA -0.340 54.556 54.840 0.092 0.000 0.820 229 L CB 1.679 43.778 42.059 0.067 0.000 1.247 229 L HN 0.479 nan 8.230 nan 0.000 0.416 230 V N 4.062 123.930 119.914 -0.077 0.000 2.448 230 V HA 0.324 4.451 4.120 0.012 0.000 0.295 230 V C -0.455 175.572 176.094 -0.111 0.000 1.025 230 V CA -0.718 61.528 62.300 -0.090 0.000 0.859 230 V CB 1.697 33.446 31.823 -0.122 0.000 0.988 230 V HN 0.694 nan 8.190 nan 0.000 0.431 231 D N 3.938 124.282 120.400 -0.092 0.000 2.295 231 D HA 0.184 4.832 4.640 0.012 0.000 0.248 231 D C -0.207 176.047 176.300 -0.076 0.000 1.154 231 D CA -0.172 53.755 54.000 -0.121 0.000 0.857 231 D CB 1.351 42.076 40.800 -0.125 0.000 1.117 231 D HN 0.536 nan 8.370 nan 0.000 0.468 232 E N 2.949 123.113 120.200 -0.060 0.000 3.388 232 E HA 0.184 4.542 4.350 0.012 0.000 0.214 232 E C 0.659 177.254 176.600 -0.009 0.000 1.040 232 E CA -0.272 56.132 56.400 0.007 0.000 1.327 232 E CB 1.080 30.889 29.700 0.182 0.000 1.243 232 E HN 0.538 nan 8.360 nan 0.000 0.444 233 A N 0.189 122.953 122.820 -0.093 0.000 1.929 233 A HA -0.125 4.202 4.320 0.012 0.000 0.216 233 A C 1.457 178.933 177.584 -0.180 0.000 1.176 233 A CA 0.987 52.925 52.037 -0.164 0.000 0.628 233 A CB -0.201 18.619 19.000 -0.300 0.000 0.816 233 A HN 0.271 nan 8.150 nan 0.000 0.444 234 H N -0.555 118.501 119.070 -0.024 0.000 2.505 234 H HA 0.201 4.764 4.556 0.012 0.000 0.289 234 H C 0.998 176.202 175.328 -0.206 0.000 1.052 234 H CA 0.862 56.924 56.048 0.024 0.000 1.156 234 H CB 0.356 30.119 29.762 0.000 0.000 1.507 234 H HN 0.642 nan 8.280 nan 0.000 0.548 235 S N -1.188 114.345 115.700 -0.278 0.000 2.787 235 S HA 0.113 4.590 4.470 0.012 0.000 0.255 235 S C 0.619 174.881 174.600 -0.563 0.000 1.051 235 S CA -0.477 57.324 58.200 -0.666 0.000 1.124 235 S CB 0.415 63.214 63.200 -0.668 0.000 1.104 235 S HN 0.111 nan 8.310 nan 0.000 0.623 236 M N 2.688 122.203 119.600 -0.142 0.000 2.268 236 M HA 0.423 4.910 4.480 0.012 0.000 0.349 236 M C 1.201 177.654 176.300 0.255 0.000 1.485 236 M CA 1.738 57.118 55.300 0.134 0.000 1.094 236 M CB -0.036 32.681 32.600 0.196 0.000 1.843 236 M HN 0.672 nan 8.290 nan 0.000 0.460 237 G N 4.457 113.472 108.800 0.359 0.000 2.195 237 G HA2 -0.318 3.649 3.960 0.012 0.000 0.246 237 G HA3 -0.318 3.649 3.960 0.012 0.000 0.246 237 G C 0.003 175.159 174.900 0.426 0.000 0.984 237 G CA 0.490 45.840 45.100 0.417 0.000 0.633 237 G HN 0.953 nan 8.290 nan 0.000 0.525 238 F N -2.021 118.085 119.950 0.260 0.000 2.960 238 F HA 0.729 5.263 4.527 0.012 0.000 0.345 238 F C -0.078 175.916 175.800 0.322 0.000 1.147 238 F CA -1.551 56.606 58.000 0.262 0.000 1.099 238 F CB 0.140 39.202 39.000 0.104 0.000 1.219 238 F HN -0.010 nan 8.300 nan 0.000 0.525 239 F N 1.662 121.620 119.950 0.012 0.000 2.520 239 F HA 0.728 5.263 4.527 0.013 0.000 0.322 239 F C 0.724 176.494 175.800 -0.050 0.000 1.103 239 F CA -0.654 57.355 58.000 0.015 0.000 0.926 239 F CB 1.804 40.757 39.000 -0.078 0.000 1.154 239 F HN 0.347 nan 8.300 nan 0.000 0.453 240 G N 3.645 112.503 108.800 0.096 0.000 2.733 240 G HA2 -0.149 3.818 3.960 0.012 0.000 0.686 240 G HA3 -0.149 3.818 3.960 0.012 0.000 0.686 240 G C -2.557 172.327 174.900 -0.027 0.000 1.373 240 G CA -1.177 43.912 45.100 -0.017 0.000 0.838 240 G HN 0.463 nan 8.290 nan 0.000 0.588 241 P HA -0.060 nan 4.420 nan 0.000 0.216 241 P C 1.351 178.631 177.300 -0.034 0.000 1.150 241 P CA 1.478 64.563 63.100 -0.025 0.000 0.837 241 P CB 0.078 31.754 31.700 -0.040 0.000 0.786 242 N N -1.880 116.750 118.700 -0.118 0.000 2.270 242 N HA 0.093 4.841 4.740 0.012 0.000 0.198 242 N C 1.039 176.349 175.510 -0.334 0.000 1.117 242 N CA 0.872 53.783 53.050 -0.231 0.000 0.845 242 N CB 0.259 38.569 38.487 -0.295 0.000 0.980 242 N HN 0.101 nan 8.380 nan 0.000 0.486 243 G N 1.743 110.457 108.800 -0.144 0.000 2.153 243 G HA2 -0.344 3.623 3.960 0.012 0.000 0.252 243 G HA3 -0.344 3.623 3.960 0.012 0.000 0.252 243 G C 1.071 176.009 174.900 0.064 0.000 0.994 243 G CA 0.234 45.330 45.100 -0.008 0.000 0.698 243 G HN 0.371 nan 8.290 nan 0.000 0.521 244 R N -0.029 120.434 120.500 -0.062 0.000 2.193 244 R HA 0.398 4.745 4.340 0.012 0.000 0.213 244 R C 1.601 178.049 176.300 0.247 0.000 1.055 244 R CA 1.134 57.312 56.100 0.130 0.000 0.995 244 R CB 0.073 30.386 30.300 0.021 0.000 0.893 244 R HN 1.348 nan 8.270 nan 0.000 0.459 245 G N -1.494 107.316 108.800 0.017 0.000 2.346 245 G HA2 -0.132 3.835 3.960 0.012 0.000 0.294 245 G HA3 -0.132 3.835 3.960 0.012 0.000 0.294 245 G C 0.295 175.121 174.900 -0.124 0.000 1.294 245 G CA -0.537 44.558 45.100 -0.009 0.000 0.962 245 G HN -0.171 nan 8.290 nan 0.000 0.508 246 V N 0.435 120.206 119.914 -0.238 0.000 2.332 246 V HA -0.198 3.929 4.120 0.012 0.000 0.248 246 V C 2.521 178.585 176.094 -0.049 0.000 1.055 246 V CA 3.106 65.288 62.300 -0.197 0.000 1.038 246 V CB -1.432 30.204 31.823 -0.311 0.000 0.651 246 V HN 0.857 nan 8.190 nan 0.000 0.450 247 Y N 0.883 121.159 120.300 -0.040 0.000 2.207 247 Y HA -0.211 4.347 4.550 0.013 0.000 0.287 247 Y C 2.417 178.329 175.900 0.019 0.000 1.156 247 Y CA 1.952 60.047 58.100 -0.009 0.000 1.182 247 Y CB -0.678 37.781 38.460 -0.003 0.000 0.979 247 Y HN 0.309 nan 8.280 nan 0.000 0.521 248 E N 0.993 120.687 120.200 -0.844 0.000 2.072 248 E HA -0.155 4.202 4.350 0.012 0.000 0.191 248 E C 2.420 178.897 176.600 -0.206 0.000 0.985 248 E CA 0.961 57.020 56.400 -0.567 0.000 0.801 248 E CB -0.281 29.055 29.700 -0.606 0.000 0.750 248 E HN 0.595 nan 8.360 nan 0.000 0.452 249 A N 0.848 123.596 122.820 -0.121 0.000 1.978 249 A HA -0.200 4.127 4.320 0.012 0.000 0.220 249 A C 1.865 179.438 177.584 -0.018 0.000 1.170 249 A CA 1.353 53.377 52.037 -0.021 0.000 0.636 249 A CB -0.324 18.738 19.000 0.103 0.000 0.810 249 A HN 0.314 nan 8.150 nan 0.000 0.448 250 Q N -1.636 118.155 119.800 -0.014 0.000 2.280 250 Q HA 0.298 4.645 4.340 0.012 0.000 0.202 250 Q C 0.837 176.839 176.000 0.004 0.000 0.903 250 Q CA 0.267 56.071 55.803 0.003 0.000 0.948 250 Q CB 0.231 28.980 28.738 0.018 0.000 1.058 250 Q HN 0.864 nan 8.270 nan 0.000 0.493 251 G N 1.018 109.812 108.800 -0.010 0.000 2.137 251 G HA2 -0.251 3.716 3.960 0.012 0.000 0.237 251 G HA3 -0.251 3.716 3.960 0.012 0.000 0.237 251 G C 0.404 175.321 174.900 0.029 0.000 1.002 251 G CA -0.063 45.036 45.100 -0.001 0.000 0.702 251 G HN 0.387 nan 8.290 nan 0.000 0.515 252 L N -0.113 121.154 121.223 0.073 0.000 2.653 252 L HA 0.314 4.661 4.340 0.012 0.000 0.231 252 L C 1.214 178.204 176.870 0.200 0.000 1.153 252 L CA -0.384 54.536 54.840 0.133 0.000 0.933 252 L CB 0.224 42.391 42.059 0.179 0.000 1.175 252 L HN 0.235 nan 8.230 nan 0.000 0.473 253 E N 1.273 121.570 120.200 0.162 0.000 2.608 253 E HA 0.105 4.463 4.350 0.012 0.000 0.259 253 E C 1.297 177.959 176.600 0.104 0.000 0.951 253 E CA 1.165 57.670 56.400 0.174 0.000 0.945 253 E CB 0.309 30.055 29.700 0.076 0.000 0.916 253 E HN 0.354 nan 8.360 nan 0.000 0.477 254 G N 3.891 112.746 108.800 0.093 0.000 2.179 254 G HA2 -0.351 3.616 3.960 0.012 0.000 0.260 254 G HA3 -0.351 3.616 3.960 0.012 0.000 0.260 254 G C 0.771 175.662 174.900 -0.016 0.000 0.977 254 G CA 0.606 45.719 45.100 0.021 0.000 0.641 254 G HN 0.567 nan 8.290 nan 0.000 0.533 255 Q N -0.673 119.124 119.800 -0.004 0.000 2.281 255 Q HA 0.324 4.671 4.340 0.012 0.000 0.215 255 Q C 0.426 176.375 176.000 -0.086 0.000 0.867 255 Q CA 0.020 55.803 55.803 -0.035 0.000 0.940 255 Q CB 0.879 29.615 28.738 -0.003 0.000 1.111 255 Q HN 0.500 nan 8.270 nan 0.000 0.513 256 I N 1.731 122.218 120.570 -0.139 0.000 2.321 256 I HA 0.065 4.242 4.170 0.012 0.000 0.291 256 I C 0.772 176.702 176.117 -0.311 0.000 0.998 256 I CA -0.140 61.018 61.300 -0.237 0.000 1.227 256 I CB 1.129 38.877 38.000 -0.421 0.000 1.368 256 I HN 0.032 nan 8.210 nan 0.000 0.466 257 D N 5.523 125.705 120.400 -0.363 0.000 2.117 257 D HA -0.080 4.567 4.640 0.012 0.000 0.198 257 D C -0.157 175.520 176.300 -1.038 0.000 0.982 257 D CA 1.902 55.474 54.000 -0.713 0.000 0.828 257 D CB 0.225 40.534 40.800 -0.818 0.000 0.967 257 D HN 0.319 nan 8.370 nan 0.000 0.464 258 F N -0.175 119.652 119.950 -0.204 0.000 2.569 258 F HA 0.363 4.897 4.527 0.013 0.000 0.312 258 F C -0.326 175.309 175.800 -0.276 0.000 1.109 258 F CA -1.077 56.773 58.000 -0.251 0.000 0.919 258 F CB 2.014 40.915 39.000 -0.165 0.000 1.211 258 F HN -0.429 nan 8.300 nan 0.000 0.446 259 V N 3.749 123.573 119.914 -0.149 0.000 2.448 259 V HA 0.603 4.730 4.120 0.012 0.000 0.295 259 V C -0.462 175.518 176.094 -0.190 0.000 1.025 259 V CA -0.794 61.365 62.300 -0.235 0.000 0.859 259 V CB 1.829 33.419 31.823 -0.389 0.000 0.988 259 V HN 0.586 nan 8.190 nan 0.000 0.431 260 V N 3.784 123.555 119.914 -0.238 0.000 2.630 260 V HA 0.996 5.123 4.120 0.012 0.000 0.305 260 V C 0.649 176.382 176.094 -0.603 0.000 1.046 260 V CA 0.248 62.314 62.300 -0.389 0.000 0.934 260 V CB 1.600 33.231 31.823 -0.321 0.000 1.003 260 V HN 1.059 nan 8.190 nan 0.000 0.451 261 G N 1.500 109.589 108.800 -1.186 0.000 2.706 261 G HA2 0.660 4.627 3.960 0.012 0.000 0.307 261 G HA3 0.660 4.627 3.960 0.012 0.000 0.307 261 G C -1.082 173.192 174.900 -1.042 0.000 1.307 261 G CA 0.019 44.445 45.100 -1.124 0.000 0.790 261 G HN 0.758 nan 8.290 nan 0.000 0.503 262 T N -1.384 112.921 114.554 -0.414 0.000 2.896 262 T HA 0.555 4.912 4.350 0.012 0.000 0.297 262 T C -0.599 174.307 174.700 0.344 0.000 1.108 262 T CA -0.484 61.548 62.100 -0.114 0.000 1.004 262 T CB 1.225 70.030 68.868 -0.104 0.000 1.159 262 T HN 0.232 nan 8.240 nan 0.000 0.499 263 F N 1.752 121.803 119.950 0.168 0.000 2.727 263 F HA 0.311 4.846 4.527 0.013 0.000 0.302 263 F C 1.766 177.616 175.800 0.084 0.000 1.097 263 F CA -0.535 57.549 58.000 0.140 0.000 1.330 263 F CB -0.650 38.420 39.000 0.117 0.000 1.084 263 F HN 0.563 nan 8.300 nan 0.000 0.578 267 V N 2.000 121.996 119.914 0.136 0.000 2.427 267 V HA 0.162 4.289 4.120 0.012 0.000 0.248 267 V C 1.811 177.918 176.094 0.022 0.000 1.051 267 V CA 1.882 64.206 62.300 0.040 0.000 1.048 267 V CB -0.990 30.842 31.823 0.015 0.000 0.666 267 V HN 0.974 nan 8.190 nan 0.000 0.456 268 G N -0.464 108.375 108.800 0.065 0.000 2.142 268 G HA2 -0.223 3.744 3.960 0.012 0.000 0.225 268 G HA3 -0.223 3.744 3.960 0.012 0.000 0.225 268 G C 0.226 175.136 174.900 0.016 0.000 1.015 268 G CA 0.697 45.818 45.100 0.034 0.000 0.716 268 G HN 0.669 nan 8.290 nan 0.000 0.508 269 T N -2.351 112.241 114.554 0.063 0.000 2.560 269 T HA 0.730 5.087 4.350 0.012 0.000 0.208 269 T C -0.675 174.105 174.700 0.133 0.000 0.757 269 T CA 0.707 62.847 62.100 0.067 0.000 1.366 269 T CB 1.495 70.380 68.868 0.030 0.000 1.689 269 T HN 0.818 nan 8.240 nan 0.000 0.447 270 V N -0.048 119.975 119.914 0.180 0.000 3.078 270 V HA 0.876 5.003 4.120 0.012 0.000 0.311 270 V C 0.232 176.487 176.094 0.269 0.000 1.138 270 V CA 0.292 62.701 62.300 0.181 0.000 1.007 270 V CB 1.406 33.291 31.823 0.103 0.000 1.045 270 V HN 1.459 nan 8.190 nan 0.000 0.432 271 G N 1.163 110.031 108.800 0.114 0.000 2.326 271 G HA2 0.535 4.502 3.960 0.012 0.000 0.413 271 G HA3 0.535 4.502 3.960 0.012 0.000 0.413 271 G C -0.668 174.023 174.900 -0.349 0.000 1.444 271 G CA -0.026 45.000 45.100 -0.122 0.000 1.002 271 G HN 1.304 nan 8.290 nan 0.000 0.649 272 G N -1.250 107.334 108.800 -0.359 0.000 2.658 272 G HA2 1.166 5.133 3.960 0.012 0.000 0.292 272 G HA3 1.166 5.133 3.960 0.012 0.000 0.292 272 G C -0.926 173.894 174.900 -0.133 0.000 1.320 272 G CA -0.098 44.821 45.100 -0.302 0.000 0.933 272 G HN 1.976 nan 8.290 nan 0.000 0.476 273 F N -1.855 118.020 119.950 -0.126 0.000 2.719 273 F HA 0.764 5.297 4.527 0.011 0.000 0.309 273 F C -1.471 174.377 175.800 0.079 0.000 1.138 273 F CA -1.460 56.580 58.000 0.067 0.000 0.943 273 F CB 1.475 40.492 39.000 0.029 0.000 1.304 273 F HN 0.476 nan 8.300 nan 0.000 0.445 274 V N 2.395 122.585 119.914 0.460 0.000 2.709 274 V HA 0.780 4.907 4.120 0.012 0.000 0.308 274 V C -0.590 175.783 176.094 0.465 0.000 1.062 274 V CA -0.631 61.886 62.300 0.362 0.000 0.901 274 V CB 1.602 33.659 31.823 0.390 0.000 1.003 274 V HN 1.056 nan 8.190 nan 0.000 0.425 275 V N 1.088 121.104 119.914 0.170 0.000 2.864 275 V HA 1.036 5.164 4.120 0.012 0.000 0.314 275 V C -0.344 175.512 176.094 -0.397 0.000 1.073 275 V CA -0.441 61.832 62.300 -0.044 0.000 0.956 275 V CB 1.903 33.713 31.823 -0.022 0.000 1.023 275 V HN 1.009 nan 8.190 nan 0.000 0.435 276 S N 1.143 116.502 115.700 -0.568 0.000 2.578 276 S HA 0.453 4.930 4.470 0.012 0.000 0.272 276 S C -0.447 173.951 174.600 -0.337 0.000 1.145 276 S CA -0.578 57.249 58.200 -0.621 0.000 0.835 276 S CB 1.917 64.441 63.200 -1.127 0.000 1.104 276 S HN 0.862 nan 8.310 nan 0.000 0.458 277 N N 1.378 119.940 118.700 -0.230 0.000 2.280 277 N HA 0.058 4.805 4.740 0.012 0.000 0.192 277 N C -0.136 175.339 175.510 -0.057 0.000 1.109 277 N CA -0.029 52.958 53.050 -0.104 0.000 0.855 277 N CB -0.106 38.327 38.487 -0.092 0.000 0.974 277 N HN 0.654 nan 8.380 nan 0.000 0.482 278 H N 2.360 121.342 119.070 -0.146 0.000 2.964 278 H HA 0.041 4.604 4.556 0.013 0.000 0.328 278 H C -1.448 173.925 175.328 0.075 0.000 1.030 278 H CA -0.699 55.328 56.048 -0.035 0.000 1.445 278 H CB 1.482 31.252 29.762 0.014 0.000 1.449 278 H HN -0.040 nan 8.280 nan 0.000 0.581 279 P HA -0.069 nan 4.420 nan 0.000 0.220 279 P C 0.513 177.955 177.300 0.236 0.000 1.148 279 P CA 1.505 64.652 63.100 0.079 0.000 0.803 279 P CB 0.286 31.960 31.700 -0.044 0.000 0.782 280 K N -2.390 118.301 120.400 0.485 0.000 2.387 280 K HA 0.107 4.434 4.320 0.012 0.000 0.198 280 K C 1.346 178.097 176.600 0.252 0.000 1.022 280 K CA -0.204 56.271 56.287 0.313 0.000 1.128 280 K CB -0.305 32.365 32.500 0.284 0.000 0.853 280 K HN 0.038 nan 8.250 nan 0.000 0.523 281 F N 2.850 122.906 119.950 0.177 0.000 2.095 281 F HA -0.167 4.369 4.527 0.016 0.000 0.298 281 F C 1.594 177.411 175.800 0.029 0.000 1.104 281 F CA 1.704 59.769 58.000 0.109 0.000 1.232 281 F CB 0.109 39.209 39.000 0.168 0.000 0.987 281 F HN 0.017 nan 8.300 nan 0.000 0.475 282 E N 0.005 120.153 120.200 -0.088 0.000 2.478 282 E HA -0.055 4.303 4.350 0.012 0.000 0.198 282 E C 2.157 178.594 176.600 -0.271 0.000 1.046 282 E CA 0.450 56.669 56.400 -0.302 0.000 0.870 282 E CB -0.271 29.371 29.700 -0.096 0.000 0.818 282 E HN 0.500 nan 8.360 nan 0.000 0.527 283 A N 0.965 123.687 122.820 -0.163 0.000 2.070 283 A HA -0.124 4.204 4.320 0.012 0.000 0.220 283 A C 2.394 179.859 177.584 -0.199 0.000 1.159 283 A CA 0.694 52.649 52.037 -0.136 0.000 0.656 283 A CB -0.464 18.503 19.000 -0.055 0.000 0.800 283 A HN 0.124 nan 8.150 nan 0.000 0.453 284 V N 0.262 119.997 119.914 -0.298 0.000 2.370 284 V HA -0.362 3.765 4.120 0.012 0.000 0.252 284 V C 2.574 178.459 176.094 -0.348 0.000 1.068 284 V CA 2.405 64.511 62.300 -0.323 0.000 1.061 284 V CB -0.848 30.696 31.823 -0.464 0.000 0.656 284 V HN 0.601 nan 8.190 nan 0.000 0.455 285 R N -0.464 119.747 120.500 -0.481 0.000 2.139 285 R HA -0.146 4.201 4.340 0.012 0.000 0.243 285 R C 2.136 178.308 176.300 -0.212 0.000 1.145 285 R CA 1.341 57.106 56.100 -0.559 0.000 0.976 285 R CB -0.406 29.568 30.300 -0.544 0.000 0.866 285 R HN 0.456 nan 8.270 nan 0.000 0.449 286 L N -0.678 120.452 121.223 -0.156 0.000 2.291 286 L HA -0.013 4.334 4.340 0.012 0.000 0.214 286 L C 1.960 178.797 176.870 -0.056 0.000 1.120 286 L CA 0.788 55.578 54.840 -0.082 0.000 0.799 286 L CB -0.034 41.984 42.059 -0.068 0.000 0.925 286 L HN 0.196 nan 8.230 nan 0.000 0.446 287 A N -2.234 120.549 122.820 -0.061 0.000 2.508 287 A HA 0.098 4.425 4.320 0.012 0.000 0.250 287 A C 0.495 178.089 177.584 0.018 0.000 1.208 287 A CA -0.268 51.758 52.037 -0.018 0.000 0.960 287 A CB -0.008 18.975 19.000 -0.029 0.000 1.099 287 A HN 0.333 nan 8.150 nan 0.000 0.542 288 C N 1.330 120.639 119.300 0.015 0.000 2.225 288 C HA 0.476 4.943 4.460 0.012 0.000 0.328 288 C C 1.786 176.881 174.990 0.175 0.000 1.187 288 C CA -0.493 58.578 59.018 0.088 0.000 1.665 288 C CB -1.035 26.755 27.740 0.084 0.000 2.253 288 C HN 0.693 nan 8.230 nan 0.000 0.497 289 R N 3.728 124.356 120.500 0.213 0.000 2.081 289 R HA -0.073 4.275 4.340 0.012 0.000 0.235 289 R C -0.857 175.653 176.300 0.349 0.000 1.131 289 R CA 1.797 58.112 56.100 0.357 0.000 0.960 289 R CB -0.886 29.602 30.300 0.314 0.000 0.856 289 R HN 0.594 nan 8.270 nan 0.000 0.436 290 P HA -0.123 nan 4.420 nan 0.000 0.230 290 P C 0.384 177.882 177.300 0.330 0.000 1.158 290 P CA 0.905 64.184 63.100 0.298 0.000 0.769 290 P CB 0.019 31.879 31.700 0.266 0.000 0.807 291 Y N -0.059 120.324 120.300 0.138 0.000 2.269 291 Y HA 0.014 4.569 4.550 0.008 0.000 0.294 291 Y C 1.976 177.775 175.900 -0.169 0.000 1.120 291 Y CA 1.244 59.255 58.100 -0.148 0.000 1.159 291 Y CB -0.522 37.715 38.460 -0.372 0.000 1.024 291 Y HN -0.220 nan 8.280 nan 0.000 0.532 292 I N -1.133 119.362 120.570 -0.124 0.000 2.333 292 I HA -0.212 3.965 4.170 0.012 0.000 0.246 292 I C 0.478 176.297 176.117 -0.496 0.000 1.106 292 I CA 0.991 62.034 61.300 -0.428 0.000 1.411 292 I CB -0.186 37.408 38.000 -0.677 0.000 1.082 292 I HN 0.018 nan 8.210 nan 0.000 0.420 293 F N 0.603 120.530 119.950 -0.039 0.000 2.986 293 F HA 0.316 4.841 4.527 -0.002 0.000 0.297 293 F C 0.448 176.226 175.800 -0.036 0.000 1.210 293 F CA 0.037 58.019 58.000 -0.030 0.000 1.346 293 F CB 0.148 39.147 39.000 -0.002 0.000 1.007 293 F HN -0.184 nan 8.300 nan 0.000 0.512 294 T N -0.261 114.304 114.554 0.018 0.000 2.840 294 T HA 0.723 5.080 4.350 0.012 0.000 0.317 294 T C -0.850 173.795 174.700 -0.092 0.000 1.401 294 T CA -0.631 61.466 62.100 -0.005 0.000 1.028 294 T CB 1.097 69.977 68.868 0.020 0.000 1.317 294 T HN 0.148 nan 8.240 nan 0.000 0.495 295 A N 2.327 125.104 122.820 -0.073 0.000 2.386 295 A HA 0.612 4.939 4.320 0.012 0.000 0.248 295 A C 0.900 178.396 177.584 -0.146 0.000 1.082 295 A CA 0.147 52.117 52.037 -0.111 0.000 0.789 295 A CB -0.178 18.777 19.000 -0.075 0.000 1.025 295 A HN 1.321 nan 8.150 nan 0.000 0.490 296 S N 1.681 117.254 115.700 -0.213 0.000 2.589 296 S HA 0.429 4.906 4.470 0.012 0.000 0.265 296 S C 0.194 174.756 174.600 -0.063 0.000 1.342 296 S CA -0.530 57.549 58.200 -0.203 0.000 1.005 296 S CB -0.002 62.938 63.200 -0.432 0.000 0.909 296 S HN 0.548 nan 8.310 nan 0.000 0.555 297 L N 1.524 122.794 121.223 0.078 0.000 2.464 297 L HA 0.330 4.677 4.340 0.012 0.000 0.264 297 L C -2.081 174.832 176.870 0.071 0.000 1.199 297 L CA -2.031 52.860 54.840 0.084 0.000 0.818 297 L CB -0.088 42.036 42.059 0.108 0.000 1.102 297 L HN 0.490 nan 8.230 nan 0.000 0.473 298 P HA 0.054 nan 4.420 nan 0.000 0.269 298 P C -2.100 175.149 177.300 -0.085 0.000 1.209 298 P CA -1.018 62.063 63.100 -0.033 0.000 0.776 298 P CB 0.147 31.842 31.700 -0.008 0.000 0.876 299 P HA -0.258 nan 4.420 nan 0.000 0.216 299 P C 1.539 178.783 177.300 -0.093 0.000 1.154 299 P CA 2.088 65.118 63.100 -0.117 0.000 0.865 299 P CB -0.341 31.416 31.700 0.095 0.000 0.789 300 S N -1.642 114.046 115.700 -0.021 0.000 2.402 300 S HA -0.100 4.377 4.470 0.012 0.000 0.229 300 S C 1.974 176.543 174.600 -0.053 0.000 1.021 300 S CA 1.249 59.438 58.200 -0.018 0.000 0.974 300 S CB -1.613 61.590 63.200 0.006 0.000 0.800 300 S HN -0.041 nan 8.310 nan 0.000 0.484 301 V N 2.553 122.435 119.914 -0.054 0.000 2.307 301 V HA -0.127 4.000 4.120 0.012 0.000 0.245 301 V C 2.832 178.874 176.094 -0.085 0.000 1.045 301 V CA 1.644 63.921 62.300 -0.039 0.000 1.024 301 V CB -0.785 31.047 31.823 0.015 0.000 0.651 301 V HN 0.645 nan 8.190 nan 0.000 0.449 302 V N -1.038 118.786 119.914 -0.150 0.000 2.667 302 V HA -0.041 4.086 4.120 0.012 0.000 0.252 302 V C 2.414 178.375 176.094 -0.221 0.000 1.065 302 V CA 1.620 63.792 62.300 -0.213 0.000 1.083 302 V CB -1.280 30.308 31.823 -0.391 0.000 0.692 302 V HN 0.371 nan 8.190 nan 0.000 0.468 303 A N 2.147 124.861 122.820 -0.177 0.000 1.873 303 A HA -0.142 4.186 4.320 0.012 0.000 0.215 303 A C 2.551 180.066 177.584 -0.115 0.000 1.186 303 A CA 2.680 54.645 52.037 -0.120 0.000 0.616 303 A CB -1.323 17.642 19.000 -0.058 0.000 0.823 303 A HN 0.739 nan 8.150 nan 0.000 0.442 304 T N -1.900 112.586 114.554 -0.113 0.000 2.788 304 T HA 0.027 4.385 4.350 0.012 0.000 0.268 304 T C 1.947 176.541 174.700 -0.176 0.000 1.044 304 T CA 1.755 63.786 62.100 -0.114 0.000 1.139 304 T CB -0.633 68.178 68.868 -0.095 0.000 0.867 304 T HN 0.561 nan 8.240 nan 0.000 0.454 305 A N 1.688 124.346 122.820 -0.270 0.000 1.902 305 A HA -0.039 4.288 4.320 0.012 0.000 0.217 305 A C 2.657 179.996 177.584 -0.410 0.000 1.181 305 A CA 2.191 53.935 52.037 -0.489 0.000 0.623 305 A CB -1.565 16.855 19.000 -0.965 0.000 0.818 305 A HN 0.554 nan 8.150 nan 0.000 0.443 306 T N -0.101 114.274 114.554 -0.297 0.000 2.652 306 T HA -0.145 4.212 4.350 0.012 0.000 0.267 306 T C 2.031 176.649 174.700 -0.137 0.000 1.039 306 T CA 2.093 64.073 62.100 -0.200 0.000 1.153 306 T CB -0.624 68.160 68.868 -0.141 0.000 0.863 306 T HN 0.568 nan 8.240 nan 0.000 0.428 307 T N 1.310 115.797 114.554 -0.111 0.000 2.746 307 T HA -0.103 4.254 4.350 0.012 0.000 0.267 307 T C 2.333 176.995 174.700 -0.063 0.000 1.039 307 T CA 1.471 63.532 62.100 -0.065 0.000 1.142 307 T CB -0.472 68.367 68.868 -0.048 0.000 0.866 307 T HN 0.360 nan 8.240 nan 0.000 0.444 308 S N 0.618 116.261 115.700 -0.096 0.000 2.356 308 S HA -0.050 4.427 4.470 0.012 0.000 0.223 308 S C 2.072 176.629 174.600 -0.072 0.000 1.032 308 S CA 0.932 59.086 58.200 -0.077 0.000 1.005 308 S CB -0.530 62.609 63.200 -0.101 0.000 0.867 308 S HN 0.443 nan 8.310 nan 0.000 0.449 309 I N 1.191 121.673 120.570 -0.148 0.000 2.151 309 I HA -0.235 3.942 4.170 0.012 0.000 0.243 309 I C 2.851 178.989 176.117 0.035 0.000 1.080 309 I CA 1.514 62.721 61.300 -0.157 0.000 1.339 309 I CB -0.335 37.503 38.000 -0.269 0.000 1.039 309 I HN 0.271 nan 8.210 nan 0.000 0.409 310 R N 0.652 121.158 120.500 0.011 0.000 2.092 310 R HA -0.133 4.214 4.340 0.012 0.000 0.231 310 R C 2.297 178.629 176.300 0.053 0.000 1.119 310 R CA 1.146 57.276 56.100 0.049 0.000 0.970 310 R CB -0.231 30.078 30.300 0.014 0.000 0.864 310 R HN 0.374 nan 8.270 nan 0.000 0.440 311 K N 0.676 121.096 120.400 0.033 0.000 2.097 311 K HA -0.088 4.239 4.320 0.012 0.000 0.206 311 K C 2.000 178.632 176.600 0.054 0.000 1.049 311 K CA 1.001 57.308 56.287 0.033 0.000 0.933 311 K CB -0.110 32.404 32.500 0.023 0.000 0.717 311 K HN 0.171 nan 8.250 nan 0.000 0.442 312 L N 0.717 122.005 121.223 0.108 0.000 2.362 312 L HA -0.094 4.253 4.340 0.012 0.000 0.219 312 L C 2.268 179.265 176.870 0.211 0.000 1.134 312 L CA 0.585 55.539 54.840 0.191 0.000 0.807 312 L CB -0.309 41.903 42.059 0.254 0.000 0.927 312 L HN 0.253 nan 8.230 nan 0.000 0.447 313 M N -0.754 118.922 119.600 0.126 0.000 2.279 313 M HA -0.111 4.376 4.480 0.012 0.000 0.264 313 M C 1.316 177.505 176.300 -0.184 0.000 1.062 313 M CA 1.890 57.107 55.300 -0.138 0.000 1.099 313 M CB -0.338 32.187 32.600 -0.126 0.000 1.394 313 M HN 0.383 nan 8.290 nan 0.000 0.426 314 T N -3.794 110.668 114.554 -0.153 0.000 3.541 314 T HA 0.494 4.851 4.350 0.012 0.000 0.309 314 T C 0.239 174.751 174.700 -0.313 0.000 0.973 314 T CA -0.363 61.574 62.100 -0.272 0.000 0.993 314 T CB 0.094 68.941 68.868 -0.034 0.000 1.206 314 T HN 0.169 nan 8.240 nan 0.000 0.489 315 A N 0.924 123.598 122.820 -0.243 0.000 3.077 315 A HA 0.385 4.712 4.320 0.012 0.000 0.255 315 A C 1.018 178.553 177.584 -0.083 0.000 1.728 315 A CA -0.309 51.674 52.037 -0.090 0.000 1.383 315 A CB -0.974 18.027 19.000 0.001 0.000 1.097 315 A HN 0.731 nan 8.150 nan 0.000 0.634 316 H N -0.335 118.772 119.070 0.061 0.000 2.389 316 H HA -0.126 4.438 4.556 0.012 0.000 0.299 316 H C 2.032 177.399 175.328 0.064 0.000 1.081 316 H CA 1.821 57.907 56.048 0.062 0.000 1.345 316 H CB 0.284 30.069 29.762 0.039 0.000 1.393 316 H HN 0.746 nan 8.280 nan 0.000 0.520 317 E N 1.377 121.674 120.200 0.161 0.000 2.077 317 E HA -0.210 4.147 4.350 0.012 0.000 0.193 317 E C 1.690 178.343 176.600 0.088 0.000 0.989 317 E CA 1.176 57.641 56.400 0.108 0.000 0.800 317 E CB 0.126 29.874 29.700 0.080 0.000 0.746 317 E HN 0.417 nan 8.360 nan 0.000 0.452 318 K N 0.075 120.519 120.400 0.074 0.000 2.057 318 K HA -0.114 4.213 4.320 0.012 0.000 0.207 318 K C 2.384 179.018 176.600 0.057 0.000 1.049 318 K CA 1.281 57.600 56.287 0.053 0.000 0.931 318 K CB -0.086 32.441 32.500 0.045 0.000 0.714 318 K HN 0.049 nan 8.250 nan 0.000 0.440 319 R N 0.852 121.414 120.500 0.102 0.000 2.083 319 R HA -0.138 4.209 4.340 0.012 0.000 0.237 319 R C 2.207 178.642 176.300 0.225 0.000 1.137 319 R CA 1.312 57.516 56.100 0.173 0.000 0.951 319 R CB -0.157 30.290 30.300 0.246 0.000 0.851 319 R HN 0.226 nan 8.270 nan 0.000 0.434 320 E N 0.446 120.759 120.200 0.189 0.000 2.051 320 E HA -0.182 4.176 4.350 0.012 0.000 0.192 320 E C 2.079 178.763 176.600 0.140 0.000 0.991 320 E CA 1.157 57.661 56.400 0.173 0.000 0.799 320 E CB -0.120 29.653 29.700 0.122 0.000 0.748 320 E HN 0.338 nan 8.360 nan 0.000 0.449 321 R N 0.540 121.094 120.500 0.091 0.000 2.081 321 R HA -0.070 4.278 4.340 0.012 0.000 0.235 321 R C 2.667 178.987 176.300 0.032 0.000 1.131 321 R CA 0.791 56.928 56.100 0.061 0.000 0.960 321 R CB -0.576 29.752 30.300 0.045 0.000 0.856 321 R HN 0.171 nan 8.270 nan 0.000 0.436 322 L N -0.122 121.080 121.223 -0.035 0.000 1.990 322 L HA -0.213 4.135 4.340 0.012 0.000 0.213 322 L C 1.906 178.650 176.870 -0.210 0.000 1.072 322 L CA 1.774 56.495 54.840 -0.199 0.000 0.755 322 L CB -0.297 41.499 42.059 -0.438 0.000 0.889 322 L HN 0.238 nan 8.230 nan 0.000 0.432 323 W N -0.319 120.949 121.300 -0.053 0.000 2.388 323 W HA -0.134 4.533 4.660 0.012 0.000 0.294 323 W C 2.814 179.321 176.519 -0.020 0.000 1.212 323 W CA 1.086 58.403 57.345 -0.046 0.000 1.271 323 W CB -0.303 29.124 29.460 -0.054 0.000 1.126 323 W HN 0.118 nan 8.180 nan 0.000 0.535 324 S N 0.425 116.245 115.700 0.200 0.000 2.356 324 S HA -0.209 4.268 4.470 0.012 0.000 0.223 324 S C 1.558 176.212 174.600 0.090 0.000 1.032 324 S CA 1.536 59.812 58.200 0.126 0.000 1.005 324 S CB -0.574 62.683 63.200 0.094 0.000 0.867 324 S HN 0.283 nan 8.310 nan 0.000 0.449 325 N N 1.963 120.701 118.700 0.063 0.000 2.120 325 N HA -0.011 4.737 4.740 0.012 0.000 0.188 325 N C 1.844 177.371 175.510 0.030 0.000 1.024 325 N CA 1.328 54.402 53.050 0.039 0.000 0.852 325 N CB -0.722 37.790 38.487 0.041 0.000 1.003 325 N HN 0.414 nan 8.380 nan 0.000 0.424 326 A N 1.590 124.423 122.820 0.021 0.000 1.877 326 A HA -0.113 4.214 4.320 0.012 0.000 0.216 326 A C 2.265 179.918 177.584 0.115 0.000 1.186 326 A CA 1.220 53.279 52.037 0.036 0.000 0.620 326 A CB -0.434 18.537 19.000 -0.048 0.000 0.822 326 A HN 0.231 nan 8.150 nan 0.000 0.443 327 R N -0.649 119.936 120.500 0.142 0.000 2.081 327 R HA -0.076 4.272 4.340 0.012 0.000 0.235 327 R C 2.477 178.847 176.300 0.116 0.000 1.131 327 R CA 1.179 57.359 56.100 0.133 0.000 0.960 327 R CB -0.449 29.923 30.300 0.120 0.000 0.856 327 R HN 0.524 nan 8.270 nan 0.000 0.436 328 A N 1.118 123.989 122.820 0.084 0.000 1.898 328 A HA -0.147 4.181 4.320 0.012 0.000 0.216 328 A C 2.072 179.683 177.584 0.045 0.000 1.181 328 A CA 1.002 53.075 52.037 0.059 0.000 0.620 328 A CB -0.388 18.637 19.000 0.043 0.000 0.819 328 A HN 0.227 nan 8.150 nan 0.000 0.442 329 L N -1.063 120.179 121.223 0.032 0.000 2.027 329 L HA -0.136 4.211 4.340 0.012 0.000 0.206 329 L C 2.439 179.305 176.870 -0.006 0.000 1.074 329 L CA 2.490 57.319 54.840 -0.020 0.000 0.745 329 L CB -0.733 41.294 42.059 -0.053 0.000 0.898 329 L HN 0.611 nan 8.230 nan 0.000 0.433 330 H N -0.494 118.563 119.070 -0.023 0.000 2.290 330 H HA -0.131 4.432 4.556 0.012 0.000 0.298 330 H C 1.919 177.252 175.328 0.009 0.000 1.087 330 H CA 1.898 57.944 56.048 -0.003 0.000 1.291 330 H CB -0.339 29.450 29.762 0.045 0.000 1.369 330 H HN 0.471 nan 8.280 nan 0.000 0.492 331 G N -0.464 108.463 108.800 0.211 0.000 2.440 331 G HA2 -0.250 3.717 3.960 0.012 0.000 0.218 331 G HA3 -0.250 3.717 3.960 0.012 0.000 0.218 331 G C 1.974 176.907 174.900 0.055 0.000 1.154 331 G CA 0.859 46.044 45.100 0.140 0.000 0.767 331 G HN 0.556 nan 8.290 nan 0.000 0.552 332 G N 0.778 109.596 108.800 0.031 0.000 2.404 332 G HA2 -0.118 3.849 3.960 0.012 0.000 0.215 332 G HA3 -0.118 3.849 3.960 0.012 0.000 0.215 332 G C 1.816 176.723 174.900 0.012 0.000 1.174 332 G CA 0.715 45.826 45.100 0.018 0.000 0.780 332 G HN 0.414 nan 8.290 nan 0.000 0.537 333 L N 0.098 121.289 121.223 -0.055 0.000 2.056 333 L HA -0.021 4.326 4.340 0.012 0.000 0.207 333 L C 2.803 179.720 176.870 0.078 0.000 1.078 333 L CA 1.474 56.300 54.840 -0.024 0.000 0.749 333 L CB -0.341 41.535 42.059 -0.304 0.000 0.901 333 L HN 0.229 nan 8.230 nan 0.000 0.433 334 K N 0.555 120.933 120.400 -0.037 0.000 2.026 334 K HA -0.190 4.137 4.320 0.012 0.000 0.208 334 K C 2.112 178.724 176.600 0.021 0.000 1.048 334 K CA 1.479 57.755 56.287 -0.018 0.000 0.929 334 K CB -0.107 32.363 32.500 -0.050 0.000 0.713 334 K HN 0.256 nan 8.250 nan 0.000 0.439 335 A N 0.905 123.740 122.820 0.026 0.000 2.015 335 A HA -0.127 4.200 4.320 0.012 0.000 0.219 335 A C 2.026 179.615 177.584 0.008 0.000 1.163 335 A CA 1.342 53.392 52.037 0.022 0.000 0.646 335 A CB -0.414 18.604 19.000 0.029 0.000 0.806 335 A HN 0.484 nan 8.150 nan 0.000 0.448 336 M N -1.563 118.049 119.600 0.021 0.000 2.476 336 M HA 0.110 4.597 4.480 0.012 0.000 0.262 336 M C 1.255 177.465 176.300 -0.149 0.000 1.079 336 M CA 1.293 56.583 55.300 -0.017 0.000 1.104 336 M CB 0.186 32.840 32.600 0.089 0.000 1.409 336 M HN 0.601 nan 8.290 nan 0.000 0.467 337 G N -0.443 108.279 108.800 -0.130 0.000 2.192 337 G HA2 -0.190 3.777 3.960 0.012 0.000 0.193 337 G HA3 -0.190 3.777 3.960 0.012 0.000 0.193 337 G C -0.213 174.553 174.900 -0.223 0.000 0.999 337 G CA -0.615 44.374 45.100 -0.184 0.000 0.659 337 G HN 0.341 nan 8.290 nan 0.000 0.503 338 F N 1.532 121.476 119.950 -0.010 0.000 2.429 338 F HA 0.515 5.050 4.527 0.012 0.000 0.348 338 F C 1.259 177.046 175.800 -0.021 0.000 1.109 338 F CA -0.438 57.558 58.000 -0.007 0.000 1.232 338 F CB 0.732 39.713 39.000 -0.032 0.000 1.157 338 F HN 0.039 nan 8.300 nan 0.000 0.564 339 R N 4.441 125.059 120.500 0.197 0.000 2.316 339 R HA 0.378 4.725 4.340 0.012 0.000 0.314 339 R C -1.102 175.257 176.300 0.098 0.000 1.069 339 R CA -0.225 55.945 56.100 0.117 0.000 0.959 339 R CB 0.102 30.467 30.300 0.107 0.000 0.987 339 R HN 0.696 nan 8.270 nan 0.000 0.446 340 L N 2.961 124.212 121.223 0.046 0.000 2.352 340 L HA 0.365 4.712 4.340 0.012 0.000 0.269 340 L C 1.671 178.579 176.870 0.063 0.000 1.034 340 L CA -0.624 54.222 54.840 0.009 0.000 0.806 340 L CB 1.671 43.654 42.059 -0.125 0.000 1.244 340 L HN 0.855 nan 8.230 nan 0.000 0.447 341 G N 0.117 108.967 108.800 0.082 0.000 2.509 341 G HA2 -0.063 3.904 3.960 0.012 0.000 0.218 341 G HA3 -0.063 3.904 3.960 0.012 0.000 0.218 341 G C 0.513 175.504 174.900 0.150 0.000 1.124 341 G CA 0.770 45.937 45.100 0.111 0.000 0.776 341 G HN 0.631 nan 8.290 nan 0.000 0.547 342 T N -3.416 111.258 114.554 0.200 0.000 2.893 342 T HA 0.522 4.880 4.350 0.012 0.000 0.293 342 T C 0.358 175.238 174.700 0.300 0.000 1.027 342 T CA -0.733 61.517 62.100 0.250 0.000 0.988 342 T CB 2.611 71.651 68.868 0.287 0.000 1.043 342 T HN -0.142 nan 8.240 nan 0.000 0.461 343 E N 1.559 121.886 120.200 0.213 0.000 2.107 343 E HA 0.035 4.392 4.350 0.012 0.000 0.191 343 E C 1.226 177.969 176.600 0.238 0.000 0.982 343 E CA 1.345 57.864 56.400 0.199 0.000 0.809 343 E CB -0.041 29.733 29.700 0.123 0.000 0.756 343 E HN 0.918 nan 8.360 nan 0.000 0.459 344 T N -2.592 112.028 114.554 0.110 0.000 2.924 344 T HA 0.288 4.646 4.350 0.012 0.000 0.291 344 T C 0.030 174.495 174.700 -0.392 0.000 1.045 344 T CA -0.937 61.113 62.100 -0.083 0.000 1.015 344 T CB 1.902 70.753 68.868 -0.027 0.000 1.103 344 T HN 0.058 nan 8.240 nan 0.000 0.496 345 C N 2.731 121.673 119.300 -0.596 0.000 2.459 345 C HA 0.336 4.803 4.460 0.012 0.000 0.358 345 C C 0.488 175.487 174.990 0.016 0.000 1.162 345 C CA -0.219 58.512 59.018 -0.479 0.000 1.559 345 C CB -2.249 25.333 27.740 -0.263 0.000 2.132 345 C HN 0.837 nan 8.230 nan 0.000 0.536 346 D N 2.205 122.683 120.400 0.131 0.000 2.407 346 D HA 0.142 4.789 4.640 0.012 0.000 0.208 346 D C 0.849 177.485 176.300 0.560 0.000 1.083 346 D CA 0.696 54.863 54.000 0.280 0.000 0.844 346 D CB 0.602 41.521 40.800 0.198 0.000 0.967 346 D HN 0.724 nan 8.370 nan 0.000 0.506 347 S N -1.178 114.810 115.700 0.481 0.000 2.757 347 S HA 0.615 5.092 4.470 0.012 0.000 0.285 347 S C -0.031 174.604 174.600 0.058 0.000 1.196 347 S CA -0.295 58.163 58.200 0.430 0.000 0.856 347 S CB 1.296 64.719 63.200 0.373 0.000 1.212 347 S HN -0.136 nan 8.310 nan 0.000 0.516 348 A N -0.063 122.740 122.820 -0.027 0.000 2.307 348 A HA 0.546 4.873 4.320 0.012 0.000 0.218 348 A C 0.248 177.939 177.584 0.179 0.000 1.228 348 A CA -0.180 51.791 52.037 -0.110 0.000 0.857 348 A CB -0.820 17.947 19.000 -0.388 0.000 0.897 348 A HN 0.631 nan 8.150 nan 0.000 0.495 349 I N 0.686 121.387 120.570 0.217 0.000 2.354 349 I HA 0.322 4.499 4.170 0.012 0.000 0.292 349 I C -0.980 175.254 176.117 0.196 0.000 0.989 349 I CA -0.666 60.779 61.300 0.241 0.000 1.188 349 I CB 2.126 40.265 38.000 0.232 0.000 1.342 349 I HN -0.147 nan 8.210 nan 0.000 0.457 350 V N 6.007 126.016 119.914 0.158 0.000 2.350 350 V HA 0.577 4.704 4.120 0.012 0.000 0.285 350 V C 0.171 176.301 176.094 0.060 0.000 1.014 350 V CA -0.599 61.773 62.300 0.120 0.000 0.831 350 V CB 1.416 33.269 31.823 0.051 0.000 1.000 350 V HN 0.803 nan 8.190 nan 0.000 0.433 351 A N 5.175 128.036 122.820 0.069 0.000 2.260 351 A HA 0.761 5.088 4.320 0.012 0.000 0.314 351 A C -0.415 177.180 177.584 0.018 0.000 1.257 351 A CA -0.446 51.625 52.037 0.056 0.000 0.871 351 A CB 0.969 20.020 19.000 0.084 0.000 1.166 351 A HN 0.635 nan 8.150 nan 0.000 0.522 352 V N 4.549 124.463 119.914 0.001 0.000 2.432 352 V HA 0.274 4.401 4.120 0.012 0.000 0.275 352 V C 0.241 176.386 176.094 0.085 0.000 1.043 352 V CA 0.167 62.470 62.300 0.004 0.000 0.925 352 V CB 0.960 32.727 31.823 -0.093 0.000 0.985 352 V HN 0.914 nan 8.190 nan 0.000 0.466 353 M N 6.385 126.056 119.600 0.118 0.000 2.180 353 M HA 0.500 4.987 4.480 0.012 0.000 0.350 353 M C -1.075 175.334 176.300 0.181 0.000 1.125 353 M CA -0.450 54.932 55.300 0.137 0.000 1.031 353 M CB 1.355 34.021 32.600 0.111 0.000 1.623 353 M HN 0.296 nan 8.290 nan 0.000 0.451 354 L N 1.730 123.080 121.223 0.212 0.000 2.331 354 L HA 0.396 4.743 4.340 0.012 0.000 0.268 354 L C 1.284 178.292 176.870 0.231 0.000 1.015 354 L CA -0.006 54.956 54.840 0.204 0.000 0.807 354 L CB 1.000 43.162 42.059 0.172 0.000 1.293 354 L HN 0.783 nan 8.230 nan 0.000 0.451 355 E N -0.243 120.034 120.200 0.128 0.000 2.216 355 E HA -0.082 4.275 4.350 0.012 0.000 0.192 355 E C -0.736 175.865 176.600 0.002 0.000 0.988 355 E CA 0.694 57.157 56.400 0.105 0.000 0.834 355 E CB 0.610 30.337 29.700 0.044 0.000 0.772 355 E HN 0.831 nan 8.360 nan 0.000 0.479 356 D N -2.812 117.403 120.400 -0.309 0.000 2.665 356 D HA -0.031 4.616 4.640 0.012 0.000 0.287 356 D C 0.332 175.948 176.300 -1.140 0.000 1.266 356 D CA -0.654 52.768 54.000 -0.964 0.000 0.830 356 D CB 0.372 40.901 40.800 -0.452 0.000 1.356 356 D HN -0.208 nan 8.370 nan 0.000 0.437 357 Q N -0.381 118.643 119.800 -1.293 0.000 2.084 357 Q HA -0.232 4.115 4.340 0.012 0.000 0.202 357 Q C 1.509 177.352 176.000 -0.262 0.000 0.978 357 Q CA 1.776 57.228 55.803 -0.585 0.000 0.844 357 Q CB 0.085 28.657 28.738 -0.277 0.000 0.898 357 Q HN 0.677 nan 8.270 nan 0.000 0.426 358 E N 0.097 120.158 120.200 -0.233 0.000 2.077 358 E HA -0.275 4.083 4.350 0.012 0.000 0.193 358 E C 2.028 178.581 176.600 -0.078 0.000 0.989 358 E CA 1.319 57.648 56.400 -0.119 0.000 0.800 358 E CB -0.032 29.608 29.700 -0.100 0.000 0.746 358 E HN 0.389 nan 8.360 nan 0.000 0.452 359 Q N -0.225 119.517 119.800 -0.097 0.000 2.084 359 Q HA -0.190 4.157 4.340 0.012 0.000 0.202 359 Q C 2.056 178.066 176.000 0.017 0.000 0.978 359 Q CA 1.519 57.305 55.803 -0.028 0.000 0.844 359 Q CB -0.166 28.559 28.738 -0.022 0.000 0.898 359 Q HN 0.361 nan 8.270 nan 0.000 0.426 360 A N 0.582 123.404 122.820 0.003 0.000 1.877 360 A HA -0.132 4.196 4.320 0.012 0.000 0.216 360 A C 2.247 179.875 177.584 0.073 0.000 1.186 360 A CA 1.707 53.780 52.037 0.061 0.000 0.620 360 A CB -0.978 18.072 19.000 0.084 0.000 0.822 360 A HN 0.534 nan 8.150 nan 0.000 0.443 361 A N -0.698 122.140 122.820 0.029 0.000 1.898 361 A HA -0.093 4.234 4.320 0.012 0.000 0.216 361 A C 2.269 179.936 177.584 0.139 0.000 1.181 361 A CA 1.784 53.864 52.037 0.073 0.000 0.620 361 A CB -0.526 18.474 19.000 0.001 0.000 0.819 361 A HN 0.530 nan 8.150 nan 0.000 0.442 362 M N -1.370 118.271 119.600 0.068 0.000 2.132 362 M HA -0.134 4.354 4.480 0.012 0.000 0.263 362 M C 2.331 178.658 176.300 0.044 0.000 1.065 362 M CA 1.256 56.586 55.300 0.049 0.000 1.122 362 M CB -0.349 32.264 32.600 0.021 0.000 1.365 362 M HN 0.326 nan 8.290 nan 0.000 0.411 363 M N -1.140 118.495 119.600 0.059 0.000 2.086 363 M HA -0.223 4.265 4.480 0.012 0.000 0.261 363 M C 2.080 178.373 176.300 -0.012 0.000 1.067 363 M CA 1.808 57.120 55.300 0.020 0.000 1.116 363 M CB -1.211 31.423 32.600 0.057 0.000 1.348 363 M HN 0.511 nan 8.290 nan 0.000 0.407 364 W N 1.405 122.629 121.300 -0.127 0.000 2.358 364 W HA -0.276 4.391 4.660 0.012 0.000 0.303 364 W C 2.519 178.955 176.519 -0.139 0.000 1.208 364 W CA 2.145 59.396 57.345 -0.157 0.000 1.274 364 W CB -0.451 28.931 29.460 -0.130 0.000 1.138 364 W HN 0.288 nan 8.180 nan 0.000 0.515 365 Q N 0.689 120.482 119.800 -0.012 0.000 2.084 365 Q HA -0.116 4.231 4.340 0.012 0.000 0.202 365 Q C 2.287 178.141 176.000 -0.244 0.000 0.978 365 Q CA 2.675 58.356 55.803 -0.204 0.000 0.844 365 Q CB -0.914 27.826 28.738 0.003 0.000 0.898 365 Q HN 0.273 nan 8.270 nan 0.000 0.426 366 A N 0.113 122.837 122.820 -0.160 0.000 1.902 366 A HA -0.155 4.172 4.320 0.012 0.000 0.217 366 A C 2.114 179.563 177.584 -0.225 0.000 1.181 366 A CA 1.500 53.444 52.037 -0.155 0.000 0.623 366 A CB -0.833 18.104 19.000 -0.105 0.000 0.818 366 A HN 0.452 nan 8.150 nan 0.000 0.443 367 L N -1.305 119.733 121.223 -0.309 0.000 2.017 367 L HA -0.184 4.163 4.340 0.012 0.000 0.208 367 L C 2.583 179.242 176.870 -0.353 0.000 1.073 367 L CA 1.264 55.882 54.840 -0.370 0.000 0.745 367 L CB -0.579 41.182 42.059 -0.497 0.000 0.894 367 L HN 0.436 nan 8.230 nan 0.000 0.432 368 L N 0.068 120.999 121.223 -0.486 0.000 1.989 368 L HA -0.259 4.089 4.340 0.012 0.000 0.211 368 L C 2.091 178.795 176.870 -0.277 0.000 1.071 368 L CA 1.949 56.514 54.840 -0.458 0.000 0.749 368 L CB -0.645 40.960 42.059 -0.757 0.000 0.890 368 L HN 0.217 nan 8.230 nan 0.000 0.431 369 D N -0.608 119.642 120.400 -0.250 0.000 2.178 369 D HA -0.115 4.532 4.640 0.012 0.000 0.201 369 D C 1.983 178.208 176.300 -0.125 0.000 0.980 369 D CA 1.365 55.269 54.000 -0.159 0.000 0.842 369 D CB -0.389 40.332 40.800 -0.132 0.000 0.948 369 D HN 0.522 nan 8.370 nan 0.000 0.472 370 G N -0.933 107.784 108.800 -0.138 0.000 2.920 370 G HA2 0.271 4.239 3.960 0.012 0.000 0.208 370 G HA3 0.271 4.239 3.960 0.012 0.000 0.208 370 G C 1.039 175.884 174.900 -0.091 0.000 1.159 370 G CA 0.421 45.458 45.100 -0.105 0.000 0.784 370 G HN 0.455 nan 8.290 nan 0.000 0.535 371 G N -1.210 107.528 108.800 -0.104 0.000 2.173 371 G HA2 -0.020 3.947 3.960 0.012 0.000 0.174 371 G HA3 -0.020 3.947 3.960 0.012 0.000 0.174 371 G C -0.406 174.458 174.900 -0.059 0.000 1.025 371 G CA 0.050 45.108 45.100 -0.070 0.000 0.706 371 G HN 0.915 nan 8.290 nan 0.000 0.499 372 L N 0.250 121.414 121.223 -0.099 0.000 2.438 372 L HA 0.792 5.140 4.340 0.012 0.000 0.270 372 L C -0.893 175.919 176.870 -0.098 0.000 0.972 372 L CA -1.823 52.973 54.840 -0.074 0.000 0.831 372 L CB 1.533 43.520 42.059 -0.120 0.000 1.273 372 L HN 0.281 nan 8.230 nan 0.000 0.405 373 Y N 5.946 126.193 120.300 -0.088 0.000 2.335 373 Y HA 0.671 5.228 4.550 0.012 0.000 0.339 373 Y C -0.581 175.339 175.900 0.033 0.000 0.987 373 Y CA -0.373 57.691 58.100 -0.059 0.000 1.140 373 Y CB 1.213 39.668 38.460 -0.008 0.000 1.173 373 Y HN 0.542 nan 8.280 nan 0.000 0.486 374 V N 2.809 122.330 119.914 -0.655 0.000 3.074 374 V HA 0.589 4.717 4.120 0.012 0.000 0.314 374 V C -0.933 174.849 176.094 -0.519 0.000 1.117 374 V CA -1.287 60.781 62.300 -0.387 0.000 1.014 374 V CB 2.110 33.906 31.823 -0.044 0.000 1.057 374 V HN 0.763 nan 8.190 nan 0.000 0.438 375 N N 2.896 121.497 118.700 -0.165 0.000 2.415 375 N HA 0.356 5.104 4.740 0.012 0.000 0.246 375 N C -0.419 175.075 175.510 -0.026 0.000 1.078 375 N CA 0.004 53.031 53.050 -0.038 0.000 0.942 375 N CB 1.121 39.654 38.487 0.076 0.000 1.140 375 N HN 0.954 nan 8.380 nan 0.000 0.501 376 M N 2.146 121.646 119.600 -0.166 0.000 2.242 376 M HA 0.381 4.868 4.480 0.012 0.000 0.344 376 M C -0.587 175.651 176.300 -0.103 0.000 1.140 376 M CA -0.118 55.043 55.300 -0.231 0.000 1.160 376 M CB 0.603 32.793 32.600 -0.683 0.000 1.491 376 M HN 0.511 nan 8.290 nan 0.000 0.459 377 A N 5.597 128.397 122.820 -0.033 0.000 2.402 377 A HA 0.773 5.100 4.320 0.012 0.000 0.291 377 A C -1.128 176.472 177.584 0.027 0.000 1.051 377 A CA -0.816 51.230 52.037 0.014 0.000 0.716 377 A CB 1.163 20.183 19.000 0.032 0.000 1.223 377 A HN 0.973 nan 8.150 nan 0.000 0.425 378 R N 1.771 122.296 120.500 0.042 0.000 2.888 378 R HA 0.622 4.969 4.340 0.012 0.000 0.264 378 R C -3.015 173.302 176.300 0.029 0.000 1.045 378 R CA -2.131 54.017 56.100 0.081 0.000 0.962 378 R CB 1.595 31.984 30.300 0.148 0.000 1.210 378 R HN 0.375 nan 8.270 nan 0.000 0.479 379 P HA 0.016 nan 4.420 nan 0.000 0.266 379 P C -1.841 175.480 177.300 0.035 0.000 1.195 379 P CA -0.676 62.413 63.100 -0.019 0.000 0.768 379 P CB 0.345 32.028 31.700 -0.027 0.000 0.838 380 P HA 0.096 nan 4.420 nan 0.000 0.255 380 P C 0.820 178.092 177.300 -0.046 0.000 1.248 380 P CA 0.268 63.350 63.100 -0.030 0.000 0.807 380 P CB 0.042 31.723 31.700 -0.031 0.000 1.150 381 A N 0.739 123.544 122.820 -0.025 0.000 1.933 381 A HA -0.027 4.300 4.320 0.012 0.000 0.218 381 A C 1.400 178.953 177.584 -0.052 0.000 1.175 381 A CA 1.721 53.740 52.037 -0.030 0.000 0.628 381 A CB -1.274 17.733 19.000 0.011 0.000 0.814 381 A HN 0.420 nan 8.150 nan 0.000 0.444 382 T N -3.737 110.773 114.554 -0.073 0.000 2.949 382 T HA 0.609 4.966 4.350 0.012 0.000 0.287 382 T C -3.141 171.468 174.700 -0.150 0.000 1.034 382 T CA -2.439 59.590 62.100 -0.118 0.000 1.018 382 T CB 1.482 70.258 68.868 -0.153 0.000 1.135 382 T HN -0.055 nan 8.240 nan 0.000 0.532 383 P HA 0.349 nan 4.420 nan 0.000 0.269 383 P C -0.351 176.819 177.300 -0.216 0.000 1.215 383 P CA -0.346 62.655 63.100 -0.165 0.000 0.780 383 P CB -0.001 31.608 31.700 -0.153 0.000 0.898 384 A N 2.464 125.189 122.820 -0.160 0.000 2.584 384 A HA 0.357 4.684 4.320 0.012 0.000 0.239 384 A C 1.559 179.019 177.584 -0.207 0.000 1.043 384 A CA 0.970 52.916 52.037 -0.152 0.000 0.756 384 A CB -1.556 17.407 19.000 -0.061 0.000 0.963 384 A HN 0.906 nan 8.150 nan 0.000 0.511 385 G N 1.902 110.508 108.800 -0.322 0.000 2.195 385 G HA2 -0.179 3.789 3.960 0.012 0.000 0.246 385 G HA3 -0.179 3.789 3.960 0.012 0.000 0.246 385 G C 0.350 174.912 174.900 -0.564 0.000 0.984 385 G CA 0.495 45.450 45.100 -0.242 0.000 0.633 385 G HN 1.308 nan 8.290 nan 0.000 0.525 386 T N 1.030 115.056 114.554 -0.880 0.000 2.770 386 T HA 0.656 5.013 4.350 0.012 0.000 0.283 386 T C -0.973 173.177 174.700 -0.917 0.000 0.988 386 T CA -0.124 61.600 62.100 -0.627 0.000 0.957 386 T CB 0.845 69.532 68.868 -0.302 0.000 0.930 386 T HN 0.285 nan 8.240 nan 0.000 0.443 387 F N 3.421 123.380 119.950 0.016 0.000 2.562 387 F HA 0.604 5.138 4.527 0.012 0.000 0.319 387 F C -0.382 175.432 175.800 0.024 0.000 1.154 387 F CA -1.061 56.946 58.000 0.012 0.000 0.931 387 F CB 1.145 40.153 39.000 0.012 0.000 1.198 387 F HN 0.202 nan 8.300 nan 0.000 0.444 388 L N 3.917 125.226 121.223 0.143 0.000 2.354 388 L HA 0.655 5.003 4.340 0.012 0.000 0.264 388 L C -1.012 175.911 176.870 0.088 0.000 1.008 388 L CA -1.018 53.883 54.840 0.100 0.000 0.819 388 L CB 2.717 44.813 42.059 0.061 0.000 1.339 388 L HN 0.493 nan 8.230 nan 0.000 0.420 389 L N 2.656 123.937 121.223 0.097 0.000 2.294 389 L HA 0.511 4.859 4.340 0.012 0.000 0.283 389 L C -0.307 176.621 176.870 0.096 0.000 1.015 389 L CA -0.437 54.467 54.840 0.106 0.000 0.831 389 L CB 1.227 43.381 42.059 0.157 0.000 1.217 389 L HN 0.494 nan 8.230 nan 0.000 0.420 390 R N 2.407 122.962 120.500 0.090 0.000 2.198 390 R HA 0.430 4.777 4.340 0.012 0.000 0.339 390 R C -0.963 175.406 176.300 0.115 0.000 1.020 390 R CA -0.505 55.659 56.100 0.107 0.000 0.864 390 R CB 1.013 31.390 30.300 0.129 0.000 1.105 390 R HN 0.569 nan 8.270 nan 0.000 0.463 391 C N 2.179 121.544 119.300 0.109 0.000 2.365 391 C HA 0.538 5.005 4.460 0.012 0.000 0.351 391 C C 0.391 175.473 174.990 0.154 0.000 1.240 391 C CA -0.649 58.433 59.018 0.108 0.000 2.062 391 C CB 0.852 28.617 27.740 0.041 0.000 2.387 391 C HN 0.834 nan 8.230 nan 0.000 0.537 392 S N 3.166 118.973 115.700 0.178 0.000 2.538 392 S HA 0.710 5.187 4.470 0.012 0.000 0.288 392 S C -0.921 173.819 174.600 0.233 0.000 1.108 392 S CA -0.646 57.710 58.200 0.260 0.000 0.971 392 S CB 0.917 64.326 63.200 0.348 0.000 1.041 392 S HN 0.498 nan 8.310 nan 0.000 0.483 393 I N 1.538 122.249 120.570 0.236 0.000 2.577 393 I HA 0.448 4.625 4.170 0.012 0.000 0.300 393 I C 0.281 176.561 176.117 0.272 0.000 0.990 393 I CA -0.726 60.699 61.300 0.209 0.000 1.283 393 I CB 1.451 39.483 38.000 0.055 0.000 1.411 393 I HN 0.923 nan 8.210 nan 0.000 0.515 394 C N 3.642 123.166 119.300 0.373 0.000 2.507 394 C HA 0.670 5.137 4.460 0.012 0.000 0.319 394 C C 1.601 176.618 174.990 0.045 0.000 1.208 394 C CA -0.313 58.763 59.018 0.096 0.000 1.619 394 C CB 1.057 28.680 27.740 -0.194 0.000 2.230 394 C HN 0.974 nan 8.230 nan 0.000 0.492 395 A N 2.395 125.197 122.820 -0.030 0.000 2.024 395 A HA -0.094 4.234 4.320 0.012 0.000 0.220 395 A C 1.689 179.270 177.584 -0.006 0.000 1.164 395 A CA 1.768 53.789 52.037 -0.027 0.000 0.643 395 A CB -0.232 18.752 19.000 -0.027 0.000 0.806 395 A HN 0.914 nan 8.150 nan 0.000 0.451 396 E N -0.347 119.824 120.200 -0.048 0.000 2.474 396 E HA 0.067 4.424 4.350 0.012 0.000 0.195 396 E C -0.496 176.054 176.600 -0.084 0.000 1.039 396 E CA -0.140 56.223 56.400 -0.062 0.000 0.881 396 E CB -0.310 29.344 29.700 -0.077 0.000 0.970 396 E HN 0.791 nan 8.360 nan 0.000 0.486 397 H N 1.184 120.255 119.070 0.003 0.000 2.928 397 H HA 0.030 4.593 4.556 0.012 0.000 0.338 397 H C 0.880 176.212 175.328 0.007 0.000 1.047 397 H CA 0.636 56.687 56.048 0.006 0.000 1.435 397 H CB 0.618 30.387 29.762 0.012 0.000 1.428 397 H HN -0.050 nan 8.280 nan 0.000 0.590 398 T N 0.919 115.557 114.554 0.141 0.000 2.899 398 T HA 0.129 4.486 4.350 0.012 0.000 0.284 398 T C -1.716 173.030 174.700 0.077 0.000 1.004 398 T CA -2.051 60.098 62.100 0.082 0.000 1.043 398 T CB 1.425 70.325 68.868 0.053 0.000 1.013 398 T HN 0.311 nan 8.240 nan 0.000 0.518 399 P HA -0.046 nan 4.420 nan 0.000 0.216 399 P C 1.635 178.957 177.300 0.037 0.000 1.150 399 P CA 1.458 64.584 63.100 0.043 0.000 0.837 399 P CB -0.287 31.435 31.700 0.037 0.000 0.786 400 A N -0.390 122.453 122.820 0.037 0.000 1.902 400 A HA -0.263 4.064 4.320 0.012 0.000 0.217 400 A C 2.271 179.877 177.584 0.037 0.000 1.181 400 A CA 1.608 53.664 52.037 0.033 0.000 0.623 400 A CB -1.304 17.713 19.000 0.028 0.000 0.818 400 A HN 0.187 nan 8.150 nan 0.000 0.443 401 Q N -0.699 119.131 119.800 0.051 0.000 2.084 401 Q HA -0.134 4.214 4.340 0.012 0.000 0.202 401 Q C 2.009 178.023 176.000 0.024 0.000 0.978 401 Q CA 1.337 57.176 55.803 0.061 0.000 0.844 401 Q CB -0.262 28.557 28.738 0.134 0.000 0.898 401 Q HN 0.600 nan 8.270 nan 0.000 0.426 402 I N 0.859 121.433 120.570 0.006 0.000 2.226 402 I HA -0.245 3.932 4.170 0.012 0.000 0.245 402 I C 2.233 178.351 176.117 0.002 0.000 1.100 402 I CA 1.386 62.667 61.300 -0.031 0.000 1.374 402 I CB -1.079 36.905 38.000 -0.027 0.000 1.057 402 I HN 0.295 nan 8.210 nan 0.000 0.413 403 Q N 0.141 119.952 119.800 0.020 0.000 2.119 403 Q HA -0.104 4.243 4.340 0.012 0.000 0.201 403 Q C 2.252 178.275 176.000 0.038 0.000 0.972 403 Q CA 1.518 57.339 55.803 0.029 0.000 0.847 403 Q CB -0.691 28.064 28.738 0.029 0.000 0.903 403 Q HN 0.465 nan 8.270 nan 0.000 0.433 404 T N 1.045 115.620 114.554 0.034 0.000 2.684 404 T HA -0.104 4.253 4.350 0.012 0.000 0.267 404 T C 2.092 176.822 174.700 0.052 0.000 1.036 404 T CA 1.361 63.483 62.100 0.036 0.000 1.148 404 T CB -0.272 68.613 68.868 0.030 0.000 0.863 404 T HN 0.035 nan 8.240 nan 0.000 0.436 405 V N 1.469 121.416 119.914 0.056 0.000 2.287 405 V HA -0.152 3.975 4.120 0.012 0.000 0.248 405 V C 2.491 178.702 176.094 0.195 0.000 1.053 405 V CA 1.559 63.924 62.300 0.109 0.000 1.027 405 V CB -0.676 31.189 31.823 0.071 0.000 0.646 405 V HN 0.437 nan 8.190 nan 0.000 0.447 406 L N 0.203 121.498 121.223 0.120 0.000 2.046 406 L HA -0.099 4.249 4.340 0.012 0.000 0.208 406 L C 2.647 179.616 176.870 0.166 0.000 1.077 406 L CA 1.778 56.696 54.840 0.131 0.000 0.747 406 L CB -1.141 40.956 42.059 0.064 0.000 0.896 406 L HN 0.472 nan 8.230 nan 0.000 0.432 407 G N -0.492 108.374 108.800 0.111 0.000 2.422 407 G HA2 -0.258 3.709 3.960 0.012 0.000 0.218 407 G HA3 -0.258 3.709 3.960 0.012 0.000 0.218 407 G C 1.635 176.592 174.900 0.095 0.000 1.146 407 G CA 0.656 45.811 45.100 0.092 0.000 0.769 407 G HN 0.204 nan 8.290 nan 0.000 0.547 408 M N -0.667 118.984 119.600 0.085 0.000 2.132 408 M HA 0.102 4.589 4.480 0.012 0.000 0.263 408 M C 2.288 178.598 176.300 0.017 0.000 1.065 408 M CA 1.078 56.390 55.300 0.020 0.000 1.122 408 M CB -0.293 32.286 32.600 -0.036 0.000 1.365 408 M HN 0.216 nan 8.290 nan 0.000 0.411 409 F N 0.499 120.461 119.950 0.020 0.000 2.171 409 F HA -0.239 4.295 4.527 0.012 0.000 0.300 409 F C 2.773 178.706 175.800 0.221 0.000 1.090 409 F CA 1.720 59.757 58.000 0.062 0.000 1.293 409 F CB -0.409 38.575 39.000 -0.027 0.000 1.013 409 F HN 0.236 nan 8.300 nan 0.000 0.486 410 Q N 0.231 120.238 119.800 0.345 0.000 2.050 410 Q HA -0.229 4.118 4.340 0.012 0.000 0.202 410 Q C 2.382 178.468 176.000 0.143 0.000 0.980 410 Q CA 1.693 57.633 55.803 0.229 0.000 0.840 410 Q CB -0.285 28.539 28.738 0.143 0.000 0.898 410 Q HN 0.398 nan 8.270 nan 0.000 0.424 411 A N 0.822 123.700 122.820 0.096 0.000 1.858 411 A HA -0.139 4.188 4.320 0.012 0.000 0.216 411 A C 2.301 179.909 177.584 0.039 0.000 1.190 411 A CA 1.902 53.967 52.037 0.046 0.000 0.617 411 A CB -1.107 17.903 19.000 0.017 0.000 0.827 411 A HN 0.567 nan 8.150 nan 0.000 0.443 412 A N -0.570 122.267 122.820 0.027 0.000 1.877 412 A HA 0.106 4.434 4.320 0.012 0.000 0.216 412 A C 2.449 180.086 177.584 0.088 0.000 1.186 412 A CA 2.035 54.076 52.037 0.006 0.000 0.620 412 A CB -1.477 17.462 19.000 -0.102 0.000 0.822 412 A HN 0.789 nan 8.150 nan 0.000 0.443 413 G N -0.702 108.228 108.800 0.217 0.000 2.418 413 G HA2 -0.231 3.736 3.960 0.012 0.000 0.217 413 G HA3 -0.231 3.736 3.960 0.012 0.000 0.217 413 G C 1.786 176.731 174.900 0.076 0.000 1.158 413 G CA 0.951 46.199 45.100 0.247 0.000 0.771 413 G HN 0.570 nan 8.290 nan 0.000 0.545 414 R N 0.357 120.889 120.500 0.052 0.000 2.075 414 R HA 0.088 4.436 4.340 0.012 0.000 0.232 414 R C 3.043 179.351 176.300 0.014 0.000 1.126 414 R CA 1.100 57.209 56.100 0.015 0.000 0.963 414 R CB -0.332 29.976 30.300 0.014 0.000 0.858 414 R HN 0.346 nan 8.270 nan 0.000 0.435 415 A N 0.515 123.346 122.820 0.019 0.000 1.898 415 A HA -0.090 4.238 4.320 0.012 0.000 0.216 415 A C 2.228 179.818 177.584 0.010 0.000 1.181 415 A CA 1.274 53.316 52.037 0.008 0.000 0.620 415 A CB -0.297 18.703 19.000 0.001 0.000 0.819 415 A HN 0.127 nan 8.150 nan 0.000 0.442 416 V N -1.089 118.839 119.914 0.022 0.000 2.951 416 V HA 0.219 4.347 4.120 0.012 0.000 0.255 416 V C 1.806 177.913 176.094 0.022 0.000 1.088 416 V CA 1.165 63.480 62.300 0.025 0.000 1.109 416 V CB -0.765 31.085 31.823 0.044 0.000 0.724 416 V HN 1.162 nan 8.190 nan 0.000 0.471 417 G N -0.197 108.614 108.800 0.018 0.000 2.130 417 G HA2 -0.228 3.739 3.960 0.012 0.000 0.216 417 G HA3 -0.228 3.739 3.960 0.012 0.000 0.216 417 G C 0.546 175.445 174.900 -0.001 0.000 0.999 417 G CA 0.326 45.427 45.100 0.002 0.000 0.686 417 G HN 0.306 nan 8.290 nan 0.000 0.515 418 V N 0.336 120.258 119.914 0.015 0.000 2.649 418 V HA 0.083 4.210 4.120 0.012 0.000 0.248 418 V C 2.369 178.391 176.094 -0.121 0.000 1.054 418 V CA 2.174 64.480 62.300 0.010 0.000 1.073 418 V CB -0.255 31.660 31.823 0.154 0.000 0.699 418 V HN 0.864 nan 8.190 nan 0.000 0.463 419 I N -3.752 116.712 120.570 -0.177 0.000 4.592 419 I HA 0.724 4.902 4.170 0.012 0.000 0.329 419 I C 0.729 176.771 176.117 -0.125 0.000 1.309 419 I CA 0.441 61.596 61.300 -0.240 0.000 1.243 419 I CB 1.083 38.814 38.000 -0.448 0.000 1.241 419 I HN 0.173 nan 8.210 nan 0.000 0.434 420 G N 0.000 108.754 108.800 -0.077 0.000 5.446 420 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 420 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 420 G CA 0.000 nan 45.100 nan 0.000 0.502 420 G HN 0.000 nan 8.290 nan 0.000 0.925