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 2zhb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVEEILEKAL ELVIPDEEEV RKGREAEEEL RRRLDELGVE YVFVGSYARN DATA SEQUENCE TWLKGSLEID VFLLFPEEFS KEELRERGLE IGKAVLDSYE IRYAEHPYVH DATA SEQUENCE GVVKGVEVDV VPCYKLKEPK NIKSAVDRTP FHHKWLEGRI KGKENEVRLL DATA SEQUENCE KGFLKANGIY GAEYKVRGFS GYLCELLIVF YGSFLETVKN ARRWTRRTVI DATA SEQUENCE DVAKGEVRKG EEFFVVDPVD EKRNVAANLS LDNLARFVHL CREFMEAPSL DATA SEQUENCE GFFKPKHPLE IEPERLRKIV EERGTAVFAV KFRKPDIVDD NLYPQLERAS DATA SEQUENCE RKIFEFLERE NFMPLRSAFK ASEEFCYLLF ECQIKEISRV FRRMGPQFED DATA SEQUENCE ERNVKKFLSR NRAFRPFIEN GRWWAFEMRK FTTPEEGVRS YASTHWHTLG DATA SEQUENCE KNVGESIREY FEIISGEKLF KEPVTAELCE MMGVKD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.557 176.600 -0.072 0.000 0.988 2 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 3 V N 1.047 120.900 119.914 -0.101 0.000 2.243 3 V HA -0.413 3.698 4.120 -0.015 0.000 0.258 3 V C 1.797 177.915 176.094 0.039 0.000 1.073 3 V CA 2.523 64.803 62.300 -0.033 0.000 1.069 3 V CB -1.049 30.772 31.823 -0.004 0.000 0.681 3 V HN 0.884 nan 8.190 nan 0.000 0.457 4 E N 0.534 120.742 120.200 0.013 0.000 2.048 4 E HA -0.263 4.077 4.350 -0.015 0.000 0.202 4 E C 2.304 178.899 176.600 -0.008 0.000 1.021 4 E CA 1.733 58.138 56.400 0.008 0.000 0.825 4 E CB -0.385 29.311 29.700 -0.006 0.000 0.756 4 E HN 0.840 nan 8.360 nan 0.000 0.454 5 E N 0.790 120.978 120.200 -0.019 0.000 2.118 5 E HA -0.212 4.129 4.350 -0.015 0.000 0.195 5 E C 2.168 178.751 176.600 -0.029 0.000 0.992 5 E CA 0.976 57.360 56.400 -0.026 0.000 0.804 5 E CB -0.314 29.370 29.700 -0.026 0.000 0.741 5 E HN 0.308 nan 8.360 nan 0.000 0.458 6 I N 1.576 122.139 120.570 -0.012 0.000 2.163 6 I HA -0.191 3.969 4.170 -0.015 0.000 0.240 6 I C 2.713 178.793 176.117 -0.062 0.000 1.081 6 I CA 0.887 62.188 61.300 0.002 0.000 1.353 6 I CB -1.136 36.907 38.000 0.071 0.000 1.054 6 I HN 0.076 nan 8.210 nan 0.000 0.407 7 L N 0.157 121.361 121.223 -0.031 0.000 2.187 7 L HA -0.193 4.138 4.340 -0.015 0.000 0.213 7 L C 2.588 179.347 176.870 -0.186 0.000 1.100 7 L CA 1.034 55.785 54.840 -0.148 0.000 0.765 7 L CB -0.585 41.470 42.059 -0.007 0.000 0.904 7 L HN 0.265 nan 8.230 nan 0.000 0.437 8 E N 0.984 121.117 120.200 -0.110 0.000 2.015 8 E HA -0.186 4.155 4.350 -0.015 0.000 0.191 8 E C 2.116 178.642 176.600 -0.123 0.000 0.991 8 E CA 1.245 57.585 56.400 -0.100 0.000 0.802 8 E CB -0.171 29.492 29.700 -0.063 0.000 0.759 8 E HN 0.487 nan 8.360 nan 0.000 0.447 9 K N 0.773 121.107 120.400 -0.109 0.000 2.281 9 K HA -0.081 4.230 4.320 -0.015 0.000 0.203 9 K C 2.039 178.543 176.600 -0.160 0.000 1.046 9 K CA 1.073 57.298 56.287 -0.102 0.000 0.938 9 K CB -0.102 32.358 32.500 -0.066 0.000 0.737 9 K HN 0.046 nan 8.250 nan 0.000 0.458 10 A N 1.571 124.225 122.820 -0.276 0.000 1.897 10 A HA -0.047 4.263 4.320 -0.015 0.000 0.215 10 A C 2.075 179.455 177.584 -0.341 0.000 1.181 10 A CA 0.789 52.551 52.037 -0.457 0.000 0.620 10 A CB -0.526 17.854 19.000 -1.033 0.000 0.821 10 A HN 0.151 nan 8.150 nan 0.000 0.443 11 L N -0.500 120.557 121.223 -0.277 0.000 2.197 11 L HA -0.277 4.053 4.340 -0.015 0.000 0.215 11 L C 2.497 179.275 176.870 -0.154 0.000 1.095 11 L CA 1.850 56.569 54.840 -0.203 0.000 0.764 11 L CB -0.554 41.412 42.059 -0.154 0.000 0.897 11 L HN 0.550 nan 8.230 nan 0.000 0.436 12 E N 0.169 120.289 120.200 -0.134 0.000 2.204 12 E HA -0.188 4.153 4.350 -0.015 0.000 0.195 12 E C 2.144 178.699 176.600 -0.075 0.000 0.990 12 E CA 0.830 57.176 56.400 -0.091 0.000 0.821 12 E CB 0.097 29.753 29.700 -0.074 0.000 0.750 12 E HN 0.526 nan 8.360 nan 0.000 0.477 13 L N -0.506 120.665 121.223 -0.086 0.000 2.416 13 L HA 0.020 4.351 4.340 -0.015 0.000 0.216 13 L C 2.177 179.019 176.870 -0.046 0.000 1.098 13 L CA 0.103 54.917 54.840 -0.044 0.000 0.840 13 L CB 0.251 42.303 42.059 -0.011 0.000 0.981 13 L HN 0.122 nan 8.230 nan 0.000 0.462 14 V N -3.142 116.719 119.914 -0.088 0.000 2.795 14 V HA 0.182 4.293 4.120 -0.015 0.000 0.243 14 V C 1.201 177.208 176.094 -0.145 0.000 1.069 14 V CA -0.055 62.185 62.300 -0.101 0.000 1.089 14 V CB -0.120 31.634 31.823 -0.114 0.000 0.756 14 V HN 0.076 nan 8.190 nan 0.000 0.471 15 I N 2.917 123.393 120.570 -0.157 0.000 2.471 15 I HA 0.326 4.487 4.170 -0.015 0.000 0.286 15 I C -2.361 173.655 176.117 -0.169 0.000 1.079 15 I CA -1.800 59.379 61.300 -0.202 0.000 1.398 15 I CB 0.616 38.512 38.000 -0.173 0.000 1.403 15 I HN 0.100 nan 8.210 nan 0.000 0.530 16 P HA -0.003 nan 4.420 nan 0.000 0.264 16 P C -0.913 176.371 177.300 -0.027 0.000 1.193 16 P CA -0.211 62.835 63.100 -0.090 0.000 0.763 16 P CB 0.243 31.866 31.700 -0.128 0.000 0.810 17 D N 1.765 122.182 120.400 0.028 0.000 2.363 17 D HA -0.033 4.598 4.640 -0.015 0.000 0.240 17 D C 0.900 177.237 176.300 0.062 0.000 1.236 17 D CA -0.189 53.828 54.000 0.029 0.000 0.927 17 D CB 0.345 41.164 40.800 0.032 0.000 1.150 17 D HN 0.322 nan 8.370 nan 0.000 0.458 18 E N -0.374 119.854 120.200 0.047 0.000 2.147 18 E HA -0.259 4.082 4.350 -0.015 0.000 0.199 18 E C 1.748 178.399 176.600 0.085 0.000 1.005 18 E CA 1.900 58.337 56.400 0.061 0.000 0.810 18 E CB -0.005 29.719 29.700 0.040 0.000 0.736 18 E HN 0.639 nan 8.360 nan 0.000 0.460 19 E N 0.736 120.984 120.200 0.080 0.000 2.158 19 E HA -0.207 4.134 4.350 -0.015 0.000 0.191 19 E C 1.874 178.544 176.600 0.115 0.000 0.982 19 E CA 1.020 57.470 56.400 0.084 0.000 0.823 19 E CB -0.243 29.495 29.700 0.064 0.000 0.766 19 E HN 0.395 nan 8.360 nan 0.000 0.468 20 E N 1.462 121.750 120.200 0.146 0.000 2.208 20 E HA -0.092 4.249 4.350 -0.015 0.000 0.193 20 E C 2.024 178.807 176.600 0.304 0.000 0.988 20 E CA 0.746 57.270 56.400 0.207 0.000 0.828 20 E CB 0.253 30.097 29.700 0.241 0.000 0.763 20 E HN 0.085 nan 8.360 nan 0.000 0.478 21 V N 1.136 121.236 119.914 0.311 0.000 2.273 21 V HA -0.197 3.914 4.120 -0.015 0.000 0.242 21 V C 2.601 178.853 176.094 0.263 0.000 1.035 21 V CA 1.984 64.525 62.300 0.402 0.000 1.013 21 V CB -0.708 31.292 31.823 0.295 0.000 0.652 21 V HN 0.300 nan 8.190 nan 0.000 0.452 22 R N 0.801 121.405 120.500 0.173 0.000 2.113 22 R HA -0.296 4.035 4.340 -0.015 0.000 0.244 22 R C 2.377 178.739 176.300 0.104 0.000 1.142 22 R CA 2.521 58.693 56.100 0.121 0.000 0.953 22 R CB -0.399 29.953 30.300 0.088 0.000 0.860 22 R HN 0.492 nan 8.270 nan 0.000 0.438 23 K N -0.646 119.812 120.400 0.097 0.000 2.103 23 K HA -0.131 4.180 4.320 -0.015 0.000 0.207 23 K C 1.953 178.573 176.600 0.034 0.000 1.048 23 K CA 1.801 58.124 56.287 0.059 0.000 0.930 23 K CB -0.429 32.106 32.500 0.059 0.000 0.716 23 K HN 0.407 nan 8.250 nan 0.000 0.444 24 G N 1.098 109.939 108.800 0.068 0.000 2.414 24 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.215 24 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.215 24 G C 1.393 176.332 174.900 0.066 0.000 1.188 24 G CA 0.334 45.435 45.100 0.002 0.000 0.783 24 G HN 0.165 nan 8.290 nan 0.000 0.537 25 R N 0.759 121.370 120.500 0.183 0.000 2.097 25 R HA -0.108 4.223 4.340 -0.015 0.000 0.236 25 R C 2.404 178.757 176.300 0.089 0.000 1.135 25 R CA 1.652 57.855 56.100 0.171 0.000 0.934 25 R CB -1.036 29.348 30.300 0.139 0.000 0.846 25 R HN 0.515 nan 8.270 nan 0.000 0.431 26 E N 0.142 120.378 120.200 0.060 0.000 2.267 26 E HA -0.130 4.211 4.350 -0.015 0.000 0.197 26 E C 1.823 178.429 176.600 0.010 0.000 0.998 26 E CA 1.054 57.474 56.400 0.033 0.000 0.830 26 E CB -0.022 29.695 29.700 0.029 0.000 0.751 26 E HN 0.391 nan 8.360 nan 0.000 0.491 27 A N 1.095 123.906 122.820 -0.015 0.000 1.935 27 A HA -0.152 4.159 4.320 -0.015 0.000 0.214 27 A C 2.038 179.598 177.584 -0.040 0.000 1.178 27 A CA 1.008 53.012 52.037 -0.055 0.000 0.640 27 A CB -0.174 18.756 19.000 -0.117 0.000 0.825 27 A HN 0.231 nan 8.150 nan 0.000 0.447 28 E N 0.007 120.203 120.200 -0.008 0.000 2.152 28 E HA -0.221 4.119 4.350 -0.015 0.000 0.192 28 E C 1.832 178.491 176.600 0.098 0.000 0.983 28 E CA 1.308 57.777 56.400 0.115 0.000 0.818 28 E CB -0.096 29.723 29.700 0.198 0.000 0.758 28 E HN 0.586 nan 8.360 nan 0.000 0.467 29 E N 1.265 121.497 120.200 0.054 0.000 2.012 29 E HA -0.269 4.072 4.350 -0.015 0.000 0.197 29 E C 1.937 178.557 176.600 0.033 0.000 1.007 29 E CA 1.958 58.380 56.400 0.038 0.000 0.816 29 E CB -0.270 29.449 29.700 0.031 0.000 0.762 29 E HN 0.220 nan 8.360 nan 0.000 0.451 30 E N -0.093 120.118 120.200 0.018 0.000 2.038 30 E HA -0.186 4.154 4.350 -0.015 0.000 0.195 30 E C 2.000 178.601 176.600 0.000 0.000 1.000 30 E CA 1.334 57.737 56.400 0.005 0.000 0.803 30 E CB -0.725 28.969 29.700 -0.011 0.000 0.750 30 E HN 0.330 nan 8.360 nan 0.000 0.448 31 L N 0.853 122.074 121.223 -0.004 0.000 2.137 31 L HA -0.211 4.120 4.340 -0.015 0.000 0.213 31 L C 2.120 178.983 176.870 -0.012 0.000 1.085 31 L CA 1.845 56.666 54.840 -0.031 0.000 0.760 31 L CB -0.483 41.555 42.059 -0.036 0.000 0.893 31 L HN 0.097 nan 8.230 nan 0.000 0.434 32 R N -0.442 120.103 120.500 0.076 0.000 2.057 32 R HA -0.066 4.265 4.340 -0.015 0.000 0.229 32 R C 2.305 178.654 176.300 0.081 0.000 1.136 32 R CA 1.500 57.661 56.100 0.103 0.000 0.952 32 R CB -0.453 29.911 30.300 0.106 0.000 0.848 32 R HN 0.454 nan 8.270 nan 0.000 0.430 33 R N 0.415 120.946 120.500 0.051 0.000 2.103 33 R HA -0.120 4.210 4.340 -0.015 0.000 0.234 33 R C 2.441 178.759 176.300 0.030 0.000 1.132 33 R CA 1.698 57.824 56.100 0.042 0.000 0.925 33 R CB -0.435 29.879 30.300 0.024 0.000 0.842 33 R HN 0.222 nan 8.270 nan 0.000 0.430 34 R N 0.737 121.237 120.500 -0.000 0.000 2.136 34 R HA -0.205 4.125 4.340 -0.015 0.000 0.242 34 R C 2.463 178.755 176.300 -0.013 0.000 1.131 34 R CA 1.738 57.827 56.100 -0.018 0.000 0.937 34 R CB -0.839 29.433 30.300 -0.047 0.000 0.863 34 R HN 0.255 nan 8.270 nan 0.000 0.435 35 L N 0.749 121.946 121.223 -0.044 0.000 2.127 35 L HA -0.220 4.110 4.340 -0.015 0.000 0.211 35 L C 1.641 178.597 176.870 0.142 0.000 1.089 35 L CA 1.203 56.024 54.840 -0.031 0.000 0.757 35 L CB -0.307 41.548 42.059 -0.339 0.000 0.899 35 L HN 0.267 nan 8.230 nan 0.000 0.434 36 D N -0.830 119.666 120.400 0.159 0.000 2.183 36 D HA -0.145 4.486 4.640 -0.015 0.000 0.205 36 D C 1.602 177.949 176.300 0.078 0.000 0.962 36 D CA 0.593 54.684 54.000 0.151 0.000 0.849 36 D CB 0.072 40.954 40.800 0.137 0.000 0.978 36 D HN 0.152 nan 8.370 nan 0.000 0.488 37 E N 0.342 120.574 120.200 0.053 0.000 2.428 37 E HA 0.009 4.350 4.350 -0.015 0.000 0.199 37 E C 0.905 177.522 176.600 0.027 0.000 1.172 37 E CA 0.255 56.674 56.400 0.031 0.000 0.941 37 E CB -0.530 29.181 29.700 0.019 0.000 1.001 37 E HN 0.256 nan 8.360 nan 0.000 0.501 38 L N -2.413 118.834 121.223 0.040 0.000 3.699 38 L HA 0.254 4.585 4.340 -0.015 0.000 0.344 38 L C 1.056 177.953 176.870 0.046 0.000 1.196 38 L CA 0.096 54.957 54.840 0.036 0.000 1.202 38 L CB 0.641 42.717 42.059 0.028 0.000 1.592 38 L HN 0.253 nan 8.230 nan 0.000 0.631 39 G N 2.105 110.940 108.800 0.058 0.000 2.356 39 G HA2 -0.236 3.714 3.960 -0.015 0.000 0.296 39 G HA3 -0.236 3.714 3.960 -0.015 0.000 0.296 39 G C 0.041 174.968 174.900 0.046 0.000 1.022 39 G CA 0.478 45.607 45.100 0.048 0.000 0.961 39 G HN 0.131 nan 8.290 nan 0.000 0.510 40 V N -0.678 119.291 119.914 0.092 0.000 2.686 40 V HA 0.440 4.550 4.120 -0.015 0.000 0.295 40 V C 0.790 176.924 176.094 0.067 0.000 1.057 40 V CA -0.637 61.706 62.300 0.072 0.000 1.012 40 V CB 1.930 33.810 31.823 0.095 0.000 1.006 40 V HN 0.477 nan 8.190 nan 0.000 0.477 41 E N 3.287 123.447 120.200 -0.067 0.000 2.052 41 E HA 0.394 4.735 4.350 -0.015 0.000 0.283 41 E C -1.265 175.286 176.600 -0.081 0.000 1.071 41 E CA -0.383 55.930 56.400 -0.146 0.000 0.851 41 E CB 0.463 30.055 29.700 -0.179 0.000 1.066 41 E HN 0.688 nan 8.360 nan 0.000 0.396 42 Y N 1.396 121.671 120.300 -0.042 0.000 2.698 42 Y HA 0.778 5.319 4.550 -0.016 0.000 0.332 42 Y C -1.371 174.585 175.900 0.094 0.000 1.119 42 Y CA -1.402 56.703 58.100 0.008 0.000 1.109 42 Y CB 1.284 39.765 38.460 0.035 0.000 1.308 42 Y HN 0.097 nan 8.280 nan 0.000 0.499 43 V N 1.874 122.061 119.914 0.455 0.000 2.775 43 V HA 0.385 4.496 4.120 -0.015 0.000 0.295 43 V C -1.972 174.375 176.094 0.421 0.000 1.226 43 V CA -0.916 61.617 62.300 0.388 0.000 0.934 43 V CB 0.955 32.873 31.823 0.158 0.000 1.056 43 V HN 0.651 nan 8.190 nan 0.000 0.436 44 F N 6.557 126.575 119.950 0.113 0.000 2.456 44 F HA 0.626 5.144 4.527 -0.016 0.000 0.358 44 F C 0.705 176.368 175.800 -0.229 0.000 1.095 44 F CA 0.161 58.175 58.000 0.023 0.000 1.216 44 F CB 1.310 40.368 39.000 0.095 0.000 1.125 44 F HN 0.526 nan 8.300 nan 0.000 0.549 45 V N -0.189 119.638 119.914 -0.146 0.000 3.139 45 V HA 1.051 5.161 4.120 -0.015 0.000 0.310 45 V C 0.222 176.206 176.094 -0.184 0.000 1.260 45 V CA -0.747 61.261 62.300 -0.487 0.000 1.064 45 V CB 0.959 32.431 31.823 -0.586 0.000 1.160 45 V HN 1.334 nan 8.190 nan 0.000 0.470 46 G N 0.620 109.354 108.800 -0.111 0.000 2.846 46 G HA2 -0.075 3.876 3.960 -0.015 0.000 0.660 46 G HA3 -0.075 3.876 3.960 -0.015 0.000 0.660 46 G C 0.747 175.758 174.900 0.185 0.000 1.464 46 G CA 0.597 45.740 45.100 0.070 0.000 0.891 46 G HN 2.499 nan 8.290 nan 0.000 0.552 47 S N -1.098 114.750 115.700 0.247 0.000 2.461 47 S HA -0.298 4.163 4.470 -0.015 0.000 0.249 47 S C 1.825 176.662 174.600 0.394 0.000 1.012 47 S CA 2.511 60.907 58.200 0.326 0.000 0.982 47 S CB -0.326 63.096 63.200 0.371 0.000 0.764 47 S HN 1.527 nan 8.310 nan 0.000 0.506 48 Y N 2.222 122.646 120.300 0.205 0.000 2.206 48 Y HA 0.340 4.881 4.550 -0.015 0.000 0.292 48 Y C 2.534 178.558 175.900 0.208 0.000 1.123 48 Y CA 0.612 58.779 58.100 0.112 0.000 1.142 48 Y CB -0.902 37.488 38.460 -0.117 0.000 1.006 48 Y HN 0.291 nan 8.280 nan 0.000 0.518 49 A N 0.358 123.275 122.820 0.160 0.000 2.225 49 A HA -0.055 4.256 4.320 -0.015 0.000 0.215 49 A C 1.809 179.487 177.584 0.156 0.000 1.164 49 A CA 1.186 53.300 52.037 0.130 0.000 0.710 49 A CB -0.451 18.633 19.000 0.140 0.000 0.780 49 A HN 0.551 nan 8.150 nan 0.000 0.473 50 R N -1.044 119.565 120.500 0.181 0.000 2.565 50 R HA 0.127 4.457 4.340 -0.015 0.000 0.347 50 R C -0.353 176.032 176.300 0.141 0.000 1.010 50 R CA -0.135 56.073 56.100 0.180 0.000 1.126 50 R CB 0.237 30.677 30.300 0.233 0.000 1.331 50 R HN 0.412 nan 8.270 nan 0.000 0.552 51 N N 1.370 120.176 118.700 0.176 0.000 2.721 51 N HA -0.154 4.577 4.740 -0.015 0.000 0.249 51 N C 0.324 175.865 175.510 0.052 0.000 1.072 51 N CA 1.841 54.994 53.050 0.171 0.000 0.710 51 N CB -1.113 37.392 38.487 0.030 0.000 0.993 51 N HN 0.448 nan 8.380 nan 0.000 0.547 52 T N -4.516 110.149 114.554 0.185 0.000 3.092 52 T HA 0.183 4.524 4.350 -0.015 0.000 0.258 52 T C 0.458 175.266 174.700 0.179 0.000 1.031 52 T CA -0.643 61.534 62.100 0.128 0.000 0.925 52 T CB -0.344 68.632 68.868 0.181 0.000 1.036 52 T HN 0.414 nan 8.240 nan 0.000 0.544 53 W N 1.914 123.269 121.300 0.092 0.000 2.238 53 W HA 0.644 5.295 4.660 -0.014 0.000 0.321 53 W C -0.492 176.074 176.519 0.079 0.000 1.293 53 W CA -1.921 55.495 57.345 0.118 0.000 1.204 53 W CB 0.298 29.859 29.460 0.168 0.000 1.167 53 W HN -0.046 nan 8.180 nan 0.000 0.553 54 L N 5.036 126.349 121.223 0.150 0.000 2.439 54 L HA 0.199 4.530 4.340 -0.015 0.000 0.269 54 L C 0.821 177.724 176.870 0.054 0.000 1.179 54 L CA -0.545 54.291 54.840 -0.007 0.000 0.828 54 L CB 0.372 42.416 42.059 -0.026 0.000 1.106 54 L HN 0.656 nan 8.230 nan 0.000 0.467 55 K N 3.104 123.475 120.400 -0.048 0.000 2.511 55 K HA 0.241 4.552 4.320 -0.015 0.000 0.280 55 K C 1.000 177.679 176.600 0.131 0.000 1.008 55 K CA 1.048 57.354 56.287 0.032 0.000 1.050 55 K CB -0.051 32.438 32.500 -0.017 0.000 0.889 55 K HN 0.899 nan 8.250 nan 0.000 0.484 56 G N 2.289 111.212 108.800 0.204 0.000 2.234 56 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.260 56 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.260 56 G C 0.120 175.141 174.900 0.202 0.000 0.987 56 G CA 0.427 45.632 45.100 0.175 0.000 0.625 56 G HN 0.572 nan 8.290 nan 0.000 0.532 57 S N 0.398 116.270 115.700 0.288 0.000 2.438 57 S HA 0.503 4.964 4.470 -0.015 0.000 0.227 57 S C -0.031 174.736 174.600 0.278 0.000 1.265 57 S CA -0.382 57.979 58.200 0.269 0.000 1.265 57 S CB 0.861 64.226 63.200 0.275 0.000 0.987 57 S HN 0.654 nan 8.310 nan 0.000 0.502 58 L N 2.938 124.262 121.223 0.168 0.000 2.361 58 L HA 0.502 4.833 4.340 -0.015 0.000 0.278 58 L C 0.039 176.841 176.870 -0.112 0.000 1.113 58 L CA 0.741 55.508 54.840 -0.122 0.000 0.849 58 L CB 0.189 42.179 42.059 -0.116 0.000 1.155 58 L HN 0.383 nan 8.230 nan 0.000 0.452 59 E N 4.576 124.675 120.200 -0.169 0.000 2.372 59 E HA 0.475 4.815 4.350 -0.015 0.000 0.279 59 E C -1.648 174.838 176.600 -0.189 0.000 0.946 59 E CA -0.682 55.654 56.400 -0.105 0.000 0.769 59 E CB 1.647 31.369 29.700 0.038 0.000 1.230 59 E HN 0.619 nan 8.360 nan 0.000 0.442 60 I N 2.155 122.586 120.570 -0.231 0.000 2.530 60 I HA 0.330 4.491 4.170 -0.015 0.000 0.297 60 I C -0.784 175.235 176.117 -0.162 0.000 1.011 60 I CA -0.742 60.394 61.300 -0.274 0.000 1.107 60 I CB 1.787 39.512 38.000 -0.459 0.000 1.285 60 I HN 0.366 nan 8.210 nan 0.000 0.436 61 D N 6.039 126.377 120.400 -0.103 0.000 2.462 61 D HA 0.203 4.834 4.640 -0.015 0.000 0.249 61 D C -0.682 175.565 176.300 -0.088 0.000 1.117 61 D CA -0.141 53.839 54.000 -0.034 0.000 0.900 61 D CB 2.165 43.013 40.800 0.079 0.000 1.039 61 D HN 0.064 nan 8.370 nan 0.000 0.516 62 V N 3.507 123.267 119.914 -0.257 0.000 2.372 62 V HA 0.129 4.239 4.120 -0.015 0.000 0.261 62 V C 0.013 176.104 176.094 -0.004 0.000 1.055 62 V CA -0.209 61.884 62.300 -0.345 0.000 0.930 62 V CB -0.258 31.203 31.823 -0.602 0.000 1.031 62 V HN 0.267 nan 8.190 nan 0.000 0.479 63 F N 5.325 125.201 119.950 -0.123 0.000 2.411 63 F HA 0.471 4.990 4.527 -0.015 0.000 0.350 63 F C 0.362 176.148 175.800 -0.023 0.000 1.114 63 F CA -0.823 57.143 58.000 -0.057 0.000 1.135 63 F CB 1.187 40.166 39.000 -0.036 0.000 1.120 63 F HN 0.241 nan 8.300 nan 0.000 0.495 64 L N 5.727 126.939 121.223 -0.019 0.000 2.257 64 L HA 0.278 4.609 4.340 -0.015 0.000 0.290 64 L C -0.737 176.008 176.870 -0.209 0.000 1.044 64 L CA -0.952 53.816 54.840 -0.120 0.000 0.810 64 L CB 0.708 42.676 42.059 -0.151 0.000 1.193 64 L HN 0.290 nan 8.230 nan 0.000 0.425 65 L N 4.485 125.555 121.223 -0.256 0.000 2.331 65 L HA 0.385 4.716 4.340 -0.015 0.000 0.278 65 L C -0.365 176.208 176.870 -0.496 0.000 1.106 65 L CA 0.624 55.337 54.840 -0.211 0.000 0.824 65 L CB 0.297 42.286 42.059 -0.116 0.000 1.142 65 L HN 0.225 nan 8.230 nan 0.000 0.443 66 F N 3.423 123.334 119.950 -0.064 0.000 2.565 66 F HA 0.548 5.066 4.527 -0.016 0.000 0.313 66 F C -1.945 173.725 175.800 -0.216 0.000 1.091 66 F CA -2.321 55.533 58.000 -0.243 0.000 0.915 66 F CB 1.476 40.371 39.000 -0.174 0.000 1.208 66 F HN 0.363 nan 8.300 nan 0.000 0.453 67 P HA 0.016 nan 4.420 nan 0.000 0.269 67 P C 0.386 177.646 177.300 -0.068 0.000 1.211 67 P CA 0.364 63.357 63.100 -0.178 0.000 0.781 67 P CB 0.695 32.269 31.700 -0.210 0.000 0.877 68 E N 1.078 121.210 120.200 -0.112 0.000 2.031 68 E HA -0.239 4.102 4.350 -0.015 0.000 0.193 68 E C 1.514 177.931 176.600 -0.304 0.000 0.994 68 E CA 1.451 57.654 56.400 -0.328 0.000 0.800 68 E CB -0.266 29.326 29.700 -0.181 0.000 0.752 68 E HN 0.524 nan 8.360 nan 0.000 0.447 69 E N 0.364 120.546 120.200 -0.031 0.000 2.273 69 E HA -0.138 4.203 4.350 -0.015 0.000 0.198 69 E C 0.107 176.814 176.600 0.177 0.000 1.002 69 E CA 0.528 56.964 56.400 0.060 0.000 0.828 69 E CB -0.285 29.480 29.700 0.108 0.000 0.747 69 E HN 0.086 nan 8.360 nan 0.000 0.491 70 F N 1.525 121.470 119.950 -0.010 0.000 2.602 70 F HA -0.036 4.482 4.527 -0.015 0.000 0.367 70 F C 1.365 177.235 175.800 0.117 0.000 1.126 70 F CA -0.583 57.465 58.000 0.080 0.000 1.321 70 F CB 0.165 39.267 39.000 0.170 0.000 1.094 70 F HN -0.166 nan 8.300 nan 0.000 0.594 71 S N 3.077 118.868 115.700 0.151 0.000 2.614 71 S HA 0.184 4.645 4.470 -0.015 0.000 0.265 71 S C 1.236 175.911 174.600 0.124 0.000 1.303 71 S CA -0.420 57.844 58.200 0.107 0.000 1.000 71 S CB 1.100 64.299 63.200 -0.002 0.000 0.935 71 S HN 0.786 nan 8.310 nan 0.000 0.551 72 K N 0.940 121.386 120.400 0.076 0.000 2.009 72 K HA -0.212 4.099 4.320 -0.015 0.000 0.210 72 K C 1.487 178.030 176.600 -0.095 0.000 1.049 72 K CA 2.021 58.279 56.287 -0.049 0.000 0.929 72 K CB -0.542 31.931 32.500 -0.045 0.000 0.714 72 K HN 0.666 nan 8.250 nan 0.000 0.440 73 E N 1.229 121.400 120.200 -0.048 0.000 2.070 73 E HA -0.200 4.141 4.350 -0.015 0.000 0.197 73 E C 2.082 178.627 176.600 -0.091 0.000 1.004 73 E CA 1.369 57.737 56.400 -0.052 0.000 0.805 73 E CB -0.334 29.348 29.700 -0.031 0.000 0.744 73 E HN 0.361 nan 8.360 nan 0.000 0.451 74 E N 0.224 120.363 120.200 -0.103 0.000 2.038 74 E HA -0.176 4.165 4.350 -0.015 0.000 0.195 74 E C 2.044 178.498 176.600 -0.244 0.000 1.000 74 E CA 0.703 57.019 56.400 -0.140 0.000 0.803 74 E CB -0.324 29.277 29.700 -0.164 0.000 0.750 74 E HN 0.141 nan 8.360 nan 0.000 0.448 75 L N 0.998 122.016 121.223 -0.343 0.000 1.991 75 L HA -0.283 4.048 4.340 -0.015 0.000 0.221 75 L C 2.592 179.193 176.870 -0.448 0.000 1.079 75 L CA 2.570 56.988 54.840 -0.703 0.000 0.778 75 L CB -0.847 40.883 42.059 -0.548 0.000 0.893 75 L HN 0.184 nan 8.230 nan 0.000 0.437 76 R N -0.578 119.778 120.500 -0.241 0.000 2.096 76 R HA -0.122 4.209 4.340 -0.015 0.000 0.235 76 R C 1.897 178.147 176.300 -0.085 0.000 1.127 76 R CA 1.543 57.567 56.100 -0.127 0.000 0.968 76 R CB -0.979 29.276 30.300 -0.076 0.000 0.861 76 R HN 0.436 nan 8.270 nan 0.000 0.440 77 E N 0.400 120.547 120.200 -0.088 0.000 2.028 77 E HA -0.063 4.278 4.350 -0.015 0.000 0.191 77 E C 2.143 178.729 176.600 -0.023 0.000 0.988 77 E CA 0.867 57.239 56.400 -0.047 0.000 0.799 77 E CB -0.056 29.616 29.700 -0.046 0.000 0.755 77 E HN 0.203 nan 8.360 nan 0.000 0.447 78 R N 0.146 120.630 120.500 -0.028 0.000 2.115 78 R HA -0.050 4.281 4.340 -0.015 0.000 0.230 78 R C 2.309 178.699 176.300 0.150 0.000 1.111 78 R CA 1.119 57.272 56.100 0.088 0.000 0.976 78 R CB -0.645 29.766 30.300 0.184 0.000 0.870 78 R HN 0.256 nan 8.270 nan 0.000 0.445 79 G N 1.168 110.027 108.800 0.097 0.000 2.394 79 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.215 79 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.215 79 G C 1.419 176.340 174.900 0.036 0.000 1.165 79 G CA 0.205 45.377 45.100 0.120 0.000 0.784 79 G HN 0.230 nan 8.290 nan 0.000 0.535 80 L N 0.676 121.900 121.223 0.002 0.000 2.046 80 L HA 0.043 4.374 4.340 -0.015 0.000 0.208 80 L C 2.470 179.311 176.870 -0.048 0.000 1.077 80 L CA 2.131 56.961 54.840 -0.016 0.000 0.747 80 L CB -0.683 41.370 42.059 -0.011 0.000 0.896 80 L HN 0.133 nan 8.230 nan 0.000 0.432 81 E N 0.108 120.291 120.200 -0.029 0.000 2.017 81 E HA -0.170 4.171 4.350 -0.015 0.000 0.193 81 E C 2.191 178.755 176.600 -0.059 0.000 0.997 81 E CA 2.008 58.380 56.400 -0.047 0.000 0.804 81 E CB -0.434 29.262 29.700 -0.006 0.000 0.757 81 E HN 0.588 nan 8.360 nan 0.000 0.448 82 I N -0.023 120.542 120.570 -0.009 0.000 2.151 82 I HA -0.264 3.896 4.170 -0.015 0.000 0.243 82 I C 2.354 178.429 176.117 -0.070 0.000 1.080 82 I CA 1.462 62.751 61.300 -0.018 0.000 1.339 82 I CB -0.758 37.257 38.000 0.026 0.000 1.039 82 I HN 0.200 nan 8.210 nan 0.000 0.409 83 G N 0.851 109.609 108.800 -0.071 0.000 2.446 83 G HA2 -0.311 3.639 3.960 -0.015 0.000 0.217 83 G HA3 -0.311 3.639 3.960 -0.015 0.000 0.217 83 G C 1.696 176.494 174.900 -0.169 0.000 1.168 83 G CA 1.045 46.087 45.100 -0.097 0.000 0.771 83 G HN 0.341 nan 8.290 nan 0.000 0.551 84 K N 0.585 120.822 120.400 -0.272 0.000 2.032 84 K HA -0.026 4.284 4.320 -0.015 0.000 0.209 84 K C 2.765 179.167 176.600 -0.331 0.000 1.048 84 K CA 1.489 57.456 56.287 -0.533 0.000 0.927 84 K CB -0.376 31.749 32.500 -0.625 0.000 0.712 84 K HN 0.208 nan 8.250 nan 0.000 0.441 85 A N 0.515 123.212 122.820 -0.205 0.000 1.972 85 A HA -0.106 4.205 4.320 -0.015 0.000 0.219 85 A C 2.168 179.687 177.584 -0.109 0.000 1.169 85 A CA 1.663 53.620 52.037 -0.133 0.000 0.635 85 A CB -0.482 18.465 19.000 -0.088 0.000 0.810 85 A HN 0.295 nan 8.150 nan 0.000 0.446 86 V N -0.274 119.572 119.914 -0.113 0.000 2.725 86 V HA 0.207 4.318 4.120 -0.015 0.000 0.247 86 V C 0.737 176.772 176.094 -0.099 0.000 1.058 86 V CA 0.383 62.623 62.300 -0.100 0.000 1.080 86 V CB -0.282 31.473 31.823 -0.114 0.000 0.713 86 V HN 0.419 nan 8.190 nan 0.000 0.465 87 L N 1.204 122.363 121.223 -0.106 0.000 2.380 87 L HA 0.277 4.608 4.340 -0.015 0.000 0.273 87 L C 1.261 178.103 176.870 -0.046 0.000 1.138 87 L CA -0.232 54.560 54.840 -0.079 0.000 0.832 87 L CB 0.592 42.618 42.059 -0.055 0.000 1.124 87 L HN 0.158 nan 8.230 nan 0.000 0.454 88 D N 0.749 121.128 120.400 -0.035 0.000 2.106 88 D HA -0.118 4.512 4.640 -0.015 0.000 0.191 88 D C 0.423 176.739 176.300 0.027 0.000 0.997 88 D CA 1.670 55.662 54.000 -0.013 0.000 0.834 88 D CB 0.128 40.917 40.800 -0.017 0.000 0.956 88 D HN 0.612 nan 8.370 nan 0.000 0.448 89 S N -0.811 114.917 115.700 0.046 0.000 2.614 89 S HA 0.530 4.991 4.470 -0.015 0.000 0.288 89 S C -0.666 174.024 174.600 0.151 0.000 1.137 89 S CA -1.144 57.120 58.200 0.107 0.000 0.992 89 S CB 0.913 64.141 63.200 0.047 0.000 1.026 89 S HN 0.364 nan 8.310 nan 0.000 0.486 90 Y N 0.162 120.435 120.300 -0.045 0.000 2.654 90 Y HA 0.850 5.391 4.550 -0.016 0.000 0.328 90 Y C -0.161 175.724 175.900 -0.024 0.000 1.174 90 Y CA -1.056 57.014 58.100 -0.050 0.000 1.293 90 Y CB 1.157 39.582 38.460 -0.057 0.000 1.464 90 Y HN 0.783 nan 8.280 nan 0.000 0.559 91 E N 1.325 121.445 120.200 -0.133 0.000 2.670 91 E HA 0.204 4.545 4.350 -0.015 0.000 0.349 91 E C -1.934 174.583 176.600 -0.138 0.000 0.918 91 E CA -0.392 55.872 56.400 -0.227 0.000 0.774 91 E CB 0.805 30.451 29.700 -0.089 0.000 1.409 91 E HN 0.795 nan 8.360 nan 0.000 0.397 92 I N 4.092 124.556 120.570 -0.176 0.000 2.769 92 I HA 0.008 4.169 4.170 -0.015 0.000 0.285 92 I C 0.860 176.752 176.117 -0.376 0.000 1.173 92 I CA 0.549 61.705 61.300 -0.240 0.000 1.389 92 I CB -0.019 37.874 38.000 -0.179 0.000 1.404 92 I HN 0.404 nan 8.210 nan 0.000 0.544 93 R N 5.247 125.368 120.500 -0.633 0.000 2.719 93 R HA 0.647 4.977 4.340 -0.015 0.000 0.233 93 R C -1.432 174.320 176.300 -0.914 0.000 1.257 93 R CA -0.348 55.343 56.100 -0.682 0.000 1.109 93 R CB 0.960 30.673 30.300 -0.978 0.000 1.447 93 R HN 0.336 nan 8.270 nan 0.000 0.537 94 Y N -1.377 118.702 120.300 -0.369 0.000 2.571 94 Y HA 0.699 5.239 4.550 -0.016 0.000 0.341 94 Y C -0.075 175.890 175.900 0.108 0.000 1.076 94 Y CA -0.276 57.761 58.100 -0.105 0.000 1.029 94 Y CB 2.394 40.816 38.460 -0.064 0.000 1.308 94 Y HN 0.715 nan 8.280 nan 0.000 0.461 95 A N 0.584 123.587 122.820 0.306 0.000 4.928 95 A HA 0.356 4.667 4.320 -0.015 0.000 0.242 95 A C 0.710 178.346 177.584 0.086 0.000 0.976 95 A CA -0.124 52.042 52.037 0.216 0.000 0.612 95 A CB 0.093 19.244 19.000 0.251 0.000 1.867 95 A HN 0.724 nan 8.150 nan 0.000 0.907 96 E N -0.512 119.686 120.200 -0.002 0.000 2.187 96 E HA -0.188 4.153 4.350 -0.015 0.000 0.199 96 E C -0.100 176.124 176.600 -0.628 0.000 1.004 96 E CA 1.709 57.962 56.400 -0.244 0.000 0.813 96 E CB -0.096 29.511 29.700 -0.155 0.000 0.736 96 E HN 0.525 nan 8.360 nan 0.000 0.468 97 H N -1.967 117.163 119.070 0.099 0.000 3.016 97 H HA 0.261 4.807 4.556 -0.016 0.000 0.362 97 H C -2.466 172.917 175.328 0.091 0.000 1.233 97 H CA -1.948 54.148 56.048 0.079 0.000 1.124 97 H CB 1.452 31.220 29.762 0.010 0.000 1.850 97 H HN 0.009 nan 8.280 nan 0.000 0.549 98 P HA 0.130 nan 4.420 nan 0.000 0.274 98 P C -1.004 176.264 177.300 -0.053 0.000 1.237 98 P CA 0.125 63.104 63.100 -0.202 0.000 0.793 98 P CB 1.108 32.537 31.700 -0.451 0.000 0.977 99 Y N -1.711 118.436 120.300 -0.254 0.000 2.728 99 Y HA 0.690 5.231 4.550 -0.015 0.000 0.330 99 Y C -1.598 174.217 175.900 -0.143 0.000 1.234 99 Y CA -1.426 56.574 58.100 -0.167 0.000 1.070 99 Y CB 0.458 38.834 38.460 -0.141 0.000 1.300 99 Y HN 0.090 nan 8.280 nan 0.000 0.467 100 V N 1.379 121.338 119.914 0.075 0.000 2.555 100 V HA 0.401 4.512 4.120 -0.015 0.000 0.302 100 V C -1.240 174.934 176.094 0.134 0.000 1.038 100 V CA -0.501 61.808 62.300 0.014 0.000 0.887 100 V CB 1.208 33.060 31.823 0.049 0.000 0.991 100 V HN 0.939 nan 8.190 nan 0.000 0.434 101 H N 1.990 121.052 119.070 -0.013 0.000 2.495 101 H HA 0.822 5.369 4.556 -0.016 0.000 0.348 101 H C 0.051 175.395 175.328 0.027 0.000 1.113 101 H CA 0.508 56.580 56.048 0.040 0.000 1.195 101 H CB 1.862 31.639 29.762 0.024 0.000 1.521 101 H HN 0.888 nan 8.280 nan 0.000 0.509 102 G N 1.873 110.322 108.800 -0.586 0.000 2.731 102 G HA2 0.506 4.457 3.960 -0.015 0.000 0.309 102 G HA3 0.506 4.457 3.960 -0.015 0.000 0.309 102 G C -1.764 172.936 174.900 -0.333 0.000 1.273 102 G CA -0.432 44.493 45.100 -0.292 0.000 0.798 102 G HN 0.612 nan 8.290 nan 0.000 0.509 103 V N -0.409 119.410 119.914 -0.157 0.000 2.760 103 V HA 0.685 4.795 4.120 -0.015 0.000 0.309 103 V C -0.809 175.226 176.094 -0.098 0.000 1.077 103 V CA -0.612 61.615 62.300 -0.122 0.000 0.910 103 V CB 1.872 33.660 31.823 -0.058 0.000 1.008 103 V HN 0.665 nan 8.190 nan 0.000 0.424 104 V N 3.996 123.846 119.914 -0.105 0.000 2.524 104 V HA 0.491 4.602 4.120 -0.015 0.000 0.297 104 V C 0.171 176.222 176.094 -0.071 0.000 1.035 104 V CA -1.053 61.194 62.300 -0.088 0.000 0.867 104 V CB 1.528 33.285 31.823 -0.110 0.000 1.004 104 V HN 0.911 nan 8.190 nan 0.000 0.426 105 K N 3.573 123.945 120.400 -0.047 0.000 3.035 105 K HA -0.269 4.042 4.320 -0.015 0.000 0.262 105 K C 1.182 177.763 176.600 -0.032 0.000 1.024 105 K CA 0.786 57.054 56.287 -0.032 0.000 0.748 105 K CB -1.357 31.125 32.500 -0.030 0.000 1.247 105 K HN 1.645 nan 8.250 nan 0.000 0.482 106 G N -1.325 107.456 108.800 -0.032 0.000 2.268 106 G HA2 -0.339 3.611 3.960 -0.015 0.000 0.240 106 G HA3 -0.339 3.611 3.960 -0.015 0.000 0.240 106 G C 0.191 175.069 174.900 -0.036 0.000 1.010 106 G CA 0.257 45.342 45.100 -0.024 0.000 0.618 106 G HN 0.874 nan 8.290 nan 0.000 0.516 107 V N -1.410 118.463 119.914 -0.069 0.000 2.837 107 V HA 0.844 4.955 4.120 -0.015 0.000 0.310 107 V C 0.296 176.321 176.094 -0.116 0.000 1.059 107 V CA -1.234 61.008 62.300 -0.096 0.000 1.004 107 V CB 1.829 33.556 31.823 -0.161 0.000 1.045 107 V HN 0.196 nan 8.190 nan 0.000 0.465 108 E N 1.880 122.024 120.200 -0.094 0.000 2.373 108 E HA 0.498 4.839 4.350 -0.015 0.000 0.267 108 E C -0.710 175.779 176.600 -0.185 0.000 1.032 108 E CA 0.003 56.352 56.400 -0.085 0.000 0.889 108 E CB 1.611 31.361 29.700 0.083 0.000 0.984 108 E HN 0.664 nan 8.360 nan 0.000 0.425 109 V N 2.740 122.456 119.914 -0.331 0.000 2.808 109 V HA 0.227 4.338 4.120 -0.015 0.000 0.308 109 V C -0.680 175.257 176.094 -0.263 0.000 1.099 109 V CA -0.897 61.230 62.300 -0.289 0.000 0.920 109 V CB 2.511 34.160 31.823 -0.289 0.000 1.014 109 V HN 0.534 nan 8.190 nan 0.000 0.425 110 D N 2.547 122.897 120.400 -0.083 0.000 2.425 110 D HA 0.444 5.075 4.640 -0.015 0.000 0.240 110 D C -0.895 175.374 176.300 -0.053 0.000 1.080 110 D CA -0.123 53.913 54.000 0.061 0.000 0.836 110 D CB 2.576 43.424 40.800 0.080 0.000 1.125 110 D HN 0.274 nan 8.370 nan 0.000 0.525 111 V N 3.610 123.517 119.914 -0.011 0.000 2.239 111 V HA 0.152 4.263 4.120 -0.015 0.000 0.267 111 V C 0.353 176.383 176.094 -0.107 0.000 1.056 111 V CA -0.633 61.612 62.300 -0.092 0.000 0.830 111 V CB 1.159 32.936 31.823 -0.077 0.000 1.090 111 V HN 0.256 nan 8.190 nan 0.000 0.459 112 V N 7.045 126.751 119.914 -0.348 0.000 2.509 112 V HA 0.379 4.490 4.120 -0.015 0.000 0.284 112 V C -2.280 173.521 176.094 -0.489 0.000 1.047 112 V CA -1.798 60.170 62.300 -0.553 0.000 0.952 112 V CB 1.843 32.954 31.823 -1.187 0.000 0.988 112 V HN 0.609 nan 8.190 nan 0.000 0.469 113 P HA 0.533 nan 4.420 nan 0.000 0.294 113 P C -0.999 176.224 177.300 -0.128 0.000 1.294 113 P CA -0.281 62.793 63.100 -0.042 0.000 0.827 113 P CB 0.859 32.560 31.700 0.002 0.000 0.992 114 C N 1.386 120.702 119.300 0.026 0.000 3.318 114 C HA 0.535 4.985 4.460 -0.015 0.000 0.322 114 C C -1.123 173.949 174.990 0.136 0.000 1.398 114 C CA -1.205 57.810 59.018 -0.006 0.000 1.339 114 C CB 0.388 28.200 27.740 0.121 0.000 1.668 114 C HN 0.485 nan 8.230 nan 0.000 0.462 115 Y N 1.280 121.671 120.300 0.153 0.000 2.365 115 Y HA 0.343 4.883 4.550 -0.016 0.000 0.340 115 Y C 1.018 176.983 175.900 0.110 0.000 1.016 115 Y CA -0.286 57.891 58.100 0.129 0.000 1.196 115 Y CB 0.836 39.358 38.460 0.104 0.000 1.167 115 Y HN 0.700 nan 8.280 nan 0.000 0.509 116 K N 5.499 126.034 120.400 0.225 0.000 2.402 116 K HA 0.238 4.549 4.320 -0.015 0.000 0.285 116 K C -1.258 175.412 176.600 0.116 0.000 1.054 116 K CA 0.160 56.508 56.287 0.102 0.000 1.001 116 K CB 0.099 32.605 32.500 0.011 0.000 0.946 116 K HN 0.663 nan 8.250 nan 0.000 0.473 117 L N 3.101 124.406 121.223 0.136 0.000 2.309 117 L HA 0.506 4.836 4.340 -0.015 0.000 0.261 117 L C -0.847 176.123 176.870 0.166 0.000 1.021 117 L CA -1.319 53.641 54.840 0.200 0.000 0.823 117 L CB 1.930 44.216 42.059 0.378 0.000 1.366 117 L HN 0.441 nan 8.230 nan 0.000 0.423 118 K N 1.593 122.117 120.400 0.205 0.000 2.413 118 K HA 0.446 4.757 4.320 -0.015 0.000 0.257 118 K C -1.483 175.292 176.600 0.291 0.000 0.946 118 K CA -0.175 56.220 56.287 0.180 0.000 0.823 118 K CB 0.905 33.457 32.500 0.087 0.000 1.109 118 K HN 0.411 nan 8.250 nan 0.000 0.427 119 E N 3.056 123.527 120.200 0.451 0.000 7.494 119 E HA -0.128 4.212 4.350 -0.015 0.000 0.356 119 E C -2.221 174.478 176.600 0.165 0.000 0.670 119 E CA 0.237 56.854 56.400 0.361 0.000 1.219 119 E CB -0.789 29.010 29.700 0.166 0.000 0.933 119 E HN 0.519 nan 8.360 nan 0.000 0.264 120 P HA -0.284 nan 4.420 nan 0.000 0.229 120 P C 0.515 177.591 177.300 -0.373 0.000 1.152 120 P CA 1.987 64.688 63.100 -0.665 0.000 0.915 120 P CB 0.213 31.714 31.700 -0.332 0.000 0.784 121 K N -1.038 119.273 120.400 -0.148 0.000 2.187 121 K HA 0.064 4.375 4.320 -0.015 0.000 0.247 121 K C 0.995 177.567 176.600 -0.046 0.000 1.019 121 K CA -0.162 56.078 56.287 -0.077 0.000 0.893 121 K CB -0.306 32.178 32.500 -0.027 0.000 1.025 121 K HN 0.064 nan 8.250 nan 0.000 0.500 122 N N -1.263 117.429 118.700 -0.014 0.000 2.941 122 N HA -0.211 4.520 4.740 -0.015 0.000 0.201 122 N C -0.044 175.487 175.510 0.034 0.000 0.944 122 N CA 0.561 53.621 53.050 0.018 0.000 1.027 122 N CB -1.058 37.454 38.487 0.041 0.000 0.992 122 N HN 0.595 nan 8.380 nan 0.000 0.585 123 I N 3.187 123.749 120.570 -0.012 0.000 3.085 123 I HA -0.166 3.994 4.170 -0.015 0.000 0.302 123 I C 1.352 177.505 176.117 0.059 0.000 1.234 123 I CA 1.240 62.537 61.300 -0.006 0.000 1.396 123 I CB 0.320 38.255 38.000 -0.108 0.000 1.385 123 I HN 0.059 nan 8.210 nan 0.000 0.533 124 K N 3.571 124.051 120.400 0.134 0.000 2.361 124 K HA 0.263 4.574 4.320 -0.015 0.000 0.194 124 K C 0.087 176.769 176.600 0.137 0.000 1.032 124 K CA 0.158 56.541 56.287 0.159 0.000 1.048 124 K CB 0.267 32.937 32.500 0.284 0.000 0.842 124 K HN 0.628 nan 8.250 nan 0.000 0.526 125 S N -1.551 114.217 115.700 0.114 0.000 2.552 125 S HA 0.321 4.782 4.470 -0.015 0.000 0.272 125 S C 0.161 174.809 174.600 0.079 0.000 1.150 125 S CA -0.424 57.847 58.200 0.119 0.000 0.849 125 S CB 1.588 64.892 63.200 0.175 0.000 1.113 125 S HN 0.129 nan 8.310 nan 0.000 0.458 126 A N 1.471 124.331 122.820 0.066 0.000 1.915 126 A HA -0.172 4.139 4.320 -0.015 0.000 0.220 126 A C 2.225 179.834 177.584 0.041 0.000 1.198 126 A CA 2.815 54.871 52.037 0.031 0.000 0.647 126 A CB -1.500 17.523 19.000 0.037 0.000 0.825 126 A HN 1.535 nan 8.150 nan 0.000 0.456 127 V N -2.017 117.961 119.914 0.105 0.000 2.469 127 V HA -0.254 3.857 4.120 -0.015 0.000 0.251 127 V C 1.795 178.043 176.094 0.257 0.000 1.064 127 V CA 2.491 64.920 62.300 0.214 0.000 1.066 127 V CB -0.981 30.945 31.823 0.172 0.000 0.667 127 V HN 0.444 nan 8.190 nan 0.000 0.461 128 D N 0.541 121.041 120.400 0.168 0.000 2.178 128 D HA -0.177 4.454 4.640 -0.015 0.000 0.201 128 D C 2.309 178.728 176.300 0.199 0.000 0.980 128 D CA 1.798 55.924 54.000 0.210 0.000 0.842 128 D CB -0.248 40.666 40.800 0.190 0.000 0.948 128 D HN 0.580 nan 8.370 nan 0.000 0.472 129 R N 0.437 120.942 120.500 0.007 0.000 2.148 129 R HA -0.082 4.248 4.340 -0.015 0.000 0.227 129 R C 1.820 177.926 176.300 -0.323 0.000 1.103 129 R CA 1.242 57.219 56.100 -0.205 0.000 0.983 129 R CB -0.062 30.010 30.300 -0.380 0.000 0.874 129 R HN 0.028 nan 8.270 nan 0.000 0.451 130 T N 1.387 115.793 114.554 -0.247 0.000 2.665 130 T HA -0.096 4.245 4.350 -0.015 0.000 0.268 130 T C -1.124 173.480 174.700 -0.160 0.000 1.035 130 T CA 1.530 63.450 62.100 -0.300 0.000 1.151 130 T CB -1.001 67.621 68.868 -0.409 0.000 0.862 130 T HN 0.313 nan 8.240 nan 0.000 0.438 131 P HA -0.087 nan 4.420 nan 0.000 0.215 131 P C 1.034 178.361 177.300 0.044 0.000 1.157 131 P CA 1.104 64.177 63.100 -0.046 0.000 0.874 131 P CB -0.229 31.446 31.700 -0.042 0.000 0.790 132 F N -1.685 118.270 119.950 0.008 0.000 2.134 132 F HA -0.170 4.348 4.527 -0.016 0.000 0.299 132 F C 2.535 178.460 175.800 0.209 0.000 1.097 132 F CA 1.489 59.543 58.000 0.090 0.000 1.264 132 F CB -1.629 37.400 39.000 0.049 0.000 1.001 132 F HN 0.146 nan 8.300 nan 0.000 0.479 133 H N -2.491 116.713 119.070 0.222 0.000 2.422 133 H HA -0.230 4.318 4.556 -0.014 0.000 0.298 133 H C 2.064 177.532 175.328 0.233 0.000 1.098 133 H CA 1.374 57.490 56.048 0.114 0.000 1.315 133 H CB -0.138 29.441 29.762 -0.305 0.000 1.382 133 H HN 0.283 nan 8.280 nan 0.000 0.523 134 H N 0.969 120.159 119.070 0.200 0.000 2.333 134 H HA -0.041 4.506 4.556 -0.015 0.000 0.302 134 H C 2.020 177.446 175.328 0.162 0.000 1.075 134 H CA 1.083 57.219 56.048 0.145 0.000 1.348 134 H CB 0.264 30.046 29.762 0.034 0.000 1.393 134 H HN -0.056 nan 8.280 nan 0.000 0.509 135 K N -0.254 120.182 120.400 0.060 0.000 2.147 135 K HA -0.179 4.132 4.320 -0.015 0.000 0.205 135 K C 2.060 178.689 176.600 0.049 0.000 1.049 135 K CA 1.171 57.445 56.287 -0.022 0.000 0.936 135 K CB -0.827 31.682 32.500 0.016 0.000 0.722 135 K HN 0.478 nan 8.250 nan 0.000 0.446 136 W N 0.400 121.723 121.300 0.038 0.000 2.518 136 W HA -0.070 4.580 4.660 -0.017 0.000 0.273 136 W C 1.593 178.142 176.519 0.049 0.000 1.247 136 W CA 0.423 57.811 57.345 0.072 0.000 1.288 136 W CB 0.126 29.679 29.460 0.155 0.000 1.107 136 W HN -0.019 nan 8.180 nan 0.000 0.586 137 L N 0.990 122.396 121.223 0.304 0.000 2.354 137 L HA 0.028 4.359 4.340 -0.015 0.000 0.212 137 L C 2.482 179.339 176.870 -0.020 0.000 1.091 137 L CA 2.082 57.053 54.840 0.218 0.000 0.828 137 L CB -0.990 41.303 42.059 0.389 0.000 0.973 137 L HN 0.240 nan 8.230 nan 0.000 0.461 138 E N -1.459 118.638 120.200 -0.172 0.000 2.077 138 E HA -0.151 4.189 4.350 -0.015 0.000 0.193 138 E C 1.967 178.485 176.600 -0.137 0.000 0.989 138 E CA 1.273 57.554 56.400 -0.198 0.000 0.800 138 E CB -0.771 28.704 29.700 -0.375 0.000 0.746 138 E HN 0.383 nan 8.360 nan 0.000 0.452 139 G N 0.825 109.521 108.800 -0.172 0.000 2.430 139 G HA2 -0.153 3.797 3.960 -0.015 0.000 0.216 139 G HA3 -0.153 3.797 3.960 -0.015 0.000 0.216 139 G C 1.677 176.477 174.900 -0.166 0.000 1.146 139 G CA 0.373 45.377 45.100 -0.158 0.000 0.793 139 G HN 0.135 nan 8.290 nan 0.000 0.537 140 R N -0.868 119.499 120.500 -0.223 0.000 2.210 140 R HA 0.251 4.582 4.340 -0.015 0.000 0.203 140 R C 1.819 178.062 176.300 -0.095 0.000 1.010 140 R CA 0.129 56.104 56.100 -0.209 0.000 1.008 140 R CB -0.031 30.038 30.300 -0.384 0.000 0.923 140 R HN 0.327 nan 8.270 nan 0.000 0.469 141 I N 1.121 121.663 120.570 -0.047 0.000 3.728 141 I HA 0.024 4.185 4.170 -0.015 0.000 0.307 141 I C 0.159 176.281 176.117 0.009 0.000 1.276 141 I CA 0.052 61.363 61.300 0.017 0.000 1.285 141 I CB -0.035 38.010 38.000 0.074 0.000 1.038 141 I HN -0.224 nan 8.210 nan 0.000 0.445 142 K N 0.792 121.181 120.400 -0.018 0.000 2.489 142 K HA 0.328 4.639 4.320 -0.015 0.000 0.278 142 K C 1.225 177.817 176.600 -0.013 0.000 1.000 142 K CA 1.153 57.430 56.287 -0.016 0.000 1.012 142 K CB -0.075 32.406 32.500 -0.033 0.000 0.903 142 K HN 0.352 nan 8.250 nan 0.000 0.485 143 G N 3.321 112.115 108.800 -0.009 0.000 2.159 143 G HA2 -0.282 3.668 3.960 -0.015 0.000 0.256 143 G HA3 -0.282 3.668 3.960 -0.015 0.000 0.256 143 G C 0.318 175.217 174.900 -0.002 0.000 0.977 143 G CA 0.670 45.764 45.100 -0.010 0.000 0.652 143 G HN 0.636 nan 8.290 nan 0.000 0.531 144 K N -0.035 120.370 120.400 0.009 0.000 2.517 144 K HA 0.104 4.415 4.320 -0.015 0.000 0.210 144 K C 1.827 178.443 176.600 0.025 0.000 1.166 144 K CA 0.309 56.610 56.287 0.023 0.000 1.030 144 K CB 0.505 33.031 32.500 0.044 0.000 0.974 144 K HN 0.442 nan 8.250 nan 0.000 0.585 145 E N 1.681 121.888 120.200 0.011 0.000 2.136 145 E HA -0.264 4.077 4.350 -0.015 0.000 0.202 145 E C 0.985 177.568 176.600 -0.027 0.000 1.019 145 E CA 1.442 57.842 56.400 0.000 0.000 0.819 145 E CB -0.580 29.103 29.700 -0.028 0.000 0.739 145 E HN 0.216 nan 8.360 nan 0.000 0.458 146 N N 0.791 119.463 118.700 -0.047 0.000 2.520 146 N HA -0.082 4.649 4.740 -0.015 0.000 0.185 146 N C 1.493 176.976 175.510 -0.046 0.000 1.068 146 N CA 0.725 53.732 53.050 -0.072 0.000 0.911 146 N CB 0.061 38.499 38.487 -0.081 0.000 0.961 146 N HN 0.268 nan 8.380 nan 0.000 0.446 147 E N 0.533 120.738 120.200 0.008 0.000 2.086 147 E HA 0.013 4.354 4.350 -0.015 0.000 0.190 147 E C 2.183 178.833 176.600 0.083 0.000 0.975 147 E CA 0.253 56.692 56.400 0.065 0.000 0.813 147 E CB -0.290 29.474 29.700 0.107 0.000 0.768 147 E HN 0.044 nan 8.360 nan 0.000 0.457 148 V N 1.607 121.566 119.914 0.076 0.000 2.255 148 V HA -0.279 3.832 4.120 -0.015 0.000 0.247 148 V C 2.466 178.589 176.094 0.048 0.000 1.051 148 V CA 1.921 64.280 62.300 0.099 0.000 1.018 148 V CB -0.408 31.479 31.823 0.108 0.000 0.641 148 V HN 0.180 nan 8.190 nan 0.000 0.445 149 R N -0.599 119.891 120.500 -0.016 0.000 2.083 149 R HA -0.158 4.173 4.340 -0.015 0.000 0.237 149 R C 2.324 178.567 176.300 -0.095 0.000 1.137 149 R CA 1.643 57.699 56.100 -0.074 0.000 0.951 149 R CB -0.519 29.703 30.300 -0.130 0.000 0.851 149 R HN 0.406 nan 8.270 nan 0.000 0.434 150 L N 0.309 121.447 121.223 -0.140 0.000 2.013 150 L HA -0.232 4.099 4.340 -0.015 0.000 0.212 150 L C 2.345 179.039 176.870 -0.293 0.000 1.073 150 L CA 0.909 55.583 54.840 -0.277 0.000 0.753 150 L CB -0.385 41.361 42.059 -0.522 0.000 0.890 150 L HN 0.229 nan 8.230 nan 0.000 0.432 151 L N -0.420 120.741 121.223 -0.104 0.000 2.275 151 L HA -0.181 4.149 4.340 -0.015 0.000 0.215 151 L C 2.266 179.196 176.870 0.100 0.000 1.119 151 L CA 1.708 56.643 54.840 0.159 0.000 0.790 151 L CB -0.447 41.794 42.059 0.304 0.000 0.919 151 L HN 0.119 nan 8.230 nan 0.000 0.443 152 K N -1.287 119.098 120.400 -0.025 0.000 2.099 152 K HA 0.119 4.430 4.320 -0.015 0.000 0.203 152 K C 2.006 178.447 176.600 -0.266 0.000 1.047 152 K CA 0.805 56.955 56.287 -0.227 0.000 0.963 152 K CB -0.573 31.686 32.500 -0.403 0.000 0.759 152 K HN 0.387 nan 8.250 nan 0.000 0.451 153 G N 1.000 109.720 108.800 -0.134 0.000 2.450 153 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.220 153 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.220 153 G C 1.305 176.170 174.900 -0.058 0.000 1.130 153 G CA 0.477 45.549 45.100 -0.046 0.000 0.760 153 G HN 0.200 nan 8.290 nan 0.000 0.557 154 F N 0.848 120.619 119.950 -0.298 0.000 2.128 154 F HA 0.151 4.670 4.527 -0.013 0.000 0.295 154 F C 2.408 178.076 175.800 -0.220 0.000 1.100 154 F CA 1.026 58.706 58.000 -0.533 0.000 1.260 154 F CB -0.112 38.568 39.000 -0.534 0.000 1.009 154 F HN 0.039 nan 8.300 nan 0.000 0.476 155 L N 0.124 121.349 121.223 0.004 0.000 2.109 155 L HA -0.160 4.171 4.340 -0.015 0.000 0.207 155 L C 2.469 179.335 176.870 -0.006 0.000 1.086 155 L CA 1.506 56.333 54.840 -0.022 0.000 0.760 155 L CB -0.666 41.401 42.059 0.014 0.000 0.910 155 L HN 0.082 nan 8.230 nan 0.000 0.437 156 K N 0.478 120.853 120.400 -0.042 0.000 2.025 156 K HA -0.143 4.168 4.320 -0.015 0.000 0.207 156 K C 2.174 178.752 176.600 -0.037 0.000 1.049 156 K CA 1.252 57.545 56.287 0.010 0.000 0.933 156 K CB -0.128 32.285 32.500 -0.145 0.000 0.714 156 K HN 0.225 nan 8.250 nan 0.000 0.438 157 A N 1.339 124.091 122.820 -0.114 0.000 1.978 157 A HA -0.150 4.161 4.320 -0.015 0.000 0.220 157 A C 1.410 178.899 177.584 -0.158 0.000 1.170 157 A CA 1.697 53.657 52.037 -0.129 0.000 0.636 157 A CB -0.425 18.472 19.000 -0.172 0.000 0.810 157 A HN 0.407 nan 8.150 nan 0.000 0.448 158 N N -0.821 117.752 118.700 -0.211 0.000 2.276 158 N HA 0.188 4.918 4.740 -0.015 0.000 0.212 158 N C 0.989 176.457 175.510 -0.070 0.000 1.127 158 N CA 0.858 53.797 53.050 -0.186 0.000 0.834 158 N CB 0.488 38.799 38.487 -0.293 0.000 1.014 158 N HN 0.627 nan 8.380 nan 0.000 0.491 159 G N 1.729 110.516 108.800 -0.023 0.000 2.148 159 G HA2 -0.258 3.692 3.960 -0.015 0.000 0.254 159 G HA3 -0.258 3.692 3.960 -0.015 0.000 0.254 159 G C 0.406 175.343 174.900 0.062 0.000 0.981 159 G CA 0.430 45.544 45.100 0.022 0.000 0.670 159 G HN 0.521 nan 8.290 nan 0.000 0.528 160 I N -3.768 116.861 120.570 0.098 0.000 3.176 160 I HA 0.548 4.708 4.170 -0.015 0.000 0.339 160 I C 0.933 177.196 176.117 0.243 0.000 1.505 160 I CA -1.009 60.389 61.300 0.162 0.000 0.969 160 I CB 0.025 38.156 38.000 0.219 0.000 1.636 160 I HN 0.003 nan 8.210 nan 0.000 0.523 161 Y N 2.194 122.538 120.300 0.073 0.000 2.509 161 Y HA 0.534 5.074 4.550 -0.016 0.000 0.270 161 Y C 1.365 177.322 175.900 0.095 0.000 1.103 161 Y CA -0.522 57.630 58.100 0.086 0.000 1.278 161 Y CB 0.292 38.785 38.460 0.055 0.000 1.087 161 Y HN 0.268 nan 8.280 nan 0.000 0.542 162 G N -0.342 108.365 108.800 -0.155 0.000 2.504 162 G HA2 0.434 4.384 3.960 -0.015 0.000 0.288 162 G HA3 0.434 4.384 3.960 -0.015 0.000 0.288 162 G C 0.275 175.060 174.900 -0.191 0.000 1.182 162 G CA -0.077 44.870 45.100 -0.254 0.000 0.894 162 G HN 0.379 nan 8.290 nan 0.000 0.521 163 A N -0.007 122.692 122.820 -0.201 0.000 2.390 163 A HA 0.287 4.598 4.320 -0.015 0.000 0.232 163 A C 1.090 178.538 177.584 -0.227 0.000 1.233 163 A CA 0.085 52.008 52.037 -0.189 0.000 0.907 163 A CB -0.120 18.786 19.000 -0.156 0.000 0.967 163 A HN 0.688 nan 8.150 nan 0.000 0.512 164 E N -0.475 119.615 120.200 -0.183 0.000 2.349 164 E HA 0.076 4.417 4.350 -0.015 0.000 0.262 164 E C -0.284 176.207 176.600 -0.182 0.000 1.088 164 E CA -0.518 55.776 56.400 -0.177 0.000 0.899 164 E CB 0.231 29.887 29.700 -0.074 0.000 1.044 164 E HN 0.406 nan 8.360 nan 0.000 0.420 165 Y N 0.445 120.723 120.300 -0.038 0.000 2.639 165 Y HA -0.160 4.381 4.550 -0.015 0.000 0.289 165 Y C 2.381 178.239 175.900 -0.070 0.000 1.155 165 Y CA 1.474 59.562 58.100 -0.020 0.000 1.379 165 Y CB -0.077 38.399 38.460 0.027 0.000 0.967 165 Y HN 0.506 nan 8.280 nan 0.000 0.569 166 K N -0.651 119.702 120.400 -0.078 0.000 2.393 166 K HA 0.054 4.365 4.320 -0.015 0.000 0.193 166 K C 0.935 177.461 176.600 -0.124 0.000 1.026 166 K CA 0.484 56.587 56.287 -0.306 0.000 1.064 166 K CB 0.401 32.563 32.500 -0.564 0.000 0.833 166 K HN 0.162 nan 8.250 nan 0.000 0.521 167 V N -0.467 119.407 119.914 -0.067 0.000 3.058 167 V HA 0.142 4.253 4.120 -0.015 0.000 0.233 167 V C 0.306 176.385 176.094 -0.025 0.000 1.255 167 V CA -0.239 62.040 62.300 -0.035 0.000 1.267 167 V CB -0.019 31.777 31.823 -0.044 0.000 1.049 167 V HN 0.243 nan 8.190 nan 0.000 0.486 168 R N 0.649 121.105 120.500 -0.074 0.000 3.336 168 R HA -0.166 4.165 4.340 -0.015 0.000 0.260 168 R C 0.541 176.784 176.300 -0.095 0.000 1.032 168 R CA 0.399 56.440 56.100 -0.098 0.000 0.693 168 R CB -1.640 28.645 30.300 -0.025 0.000 1.134 168 R HN 0.676 nan 8.270 nan 0.000 0.433 169 G N -0.314 108.435 108.800 -0.085 0.000 3.247 169 G HA2 0.605 4.555 3.960 -0.015 0.000 0.163 169 G HA3 0.605 4.555 3.960 -0.015 0.000 0.163 169 G C -0.721 174.108 174.900 -0.119 0.000 1.206 169 G CA -0.703 44.385 45.100 -0.022 0.000 0.918 169 G HN 0.057 nan 8.290 nan 0.000 0.625 170 F N 1.413 121.300 119.950 -0.106 0.000 2.404 170 F HA 0.493 5.010 4.527 -0.016 0.000 0.345 170 F C 1.101 176.816 175.800 -0.142 0.000 1.110 170 F CA -0.974 56.969 58.000 -0.095 0.000 1.130 170 F CB 1.717 40.688 39.000 -0.050 0.000 1.129 170 F HN 0.306 nan 8.300 nan 0.000 0.500 171 S N 1.171 116.889 115.700 0.030 0.000 2.586 171 S HA 0.419 4.880 4.470 -0.015 0.000 0.274 171 S C 1.287 175.948 174.600 0.102 0.000 1.281 171 S CA -0.315 57.871 58.200 -0.023 0.000 1.035 171 S CB 1.442 64.650 63.200 0.014 0.000 0.962 171 S HN 0.876 nan 8.310 nan 0.000 0.512 172 G N 1.217 110.076 108.800 0.098 0.000 2.507 172 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.221 172 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.221 172 G C 1.066 176.146 174.900 0.300 0.000 1.119 172 G CA 1.174 46.449 45.100 0.292 0.000 0.751 172 G HN 0.871 nan 8.290 nan 0.000 0.574 173 Y N 0.824 121.189 120.300 0.109 0.000 2.163 173 Y HA -0.031 4.511 4.550 -0.014 0.000 0.288 173 Y C 2.451 178.394 175.900 0.071 0.000 1.136 173 Y CA 1.182 59.328 58.100 0.077 0.000 1.147 173 Y CB -0.654 37.814 38.460 0.012 0.000 0.987 173 Y HN 0.133 nan 8.280 nan 0.000 0.509 174 L N -0.031 121.182 121.223 -0.016 0.000 2.079 174 L HA -0.228 4.103 4.340 -0.015 0.000 0.210 174 L C 2.360 179.268 176.870 0.062 0.000 1.081 174 L CA 1.860 56.647 54.840 -0.088 0.000 0.752 174 L CB -1.341 40.728 42.059 0.017 0.000 0.896 174 L HN 0.429 nan 8.230 nan 0.000 0.433 175 C N -0.323 119.085 119.300 0.180 0.000 2.429 175 C HA -0.143 4.308 4.460 -0.015 0.000 0.277 175 C C 2.568 177.675 174.990 0.196 0.000 1.262 175 C CA 1.039 60.194 59.018 0.229 0.000 1.733 175 C CB -0.947 26.962 27.740 0.282 0.000 2.010 175 C HN 0.591 nan 8.230 nan 0.000 0.483 176 E N 0.523 120.827 120.200 0.174 0.000 2.072 176 E HA -0.093 4.248 4.350 -0.015 0.000 0.190 176 E C 2.145 178.835 176.600 0.150 0.000 0.982 176 E CA 0.793 57.300 56.400 0.179 0.000 0.803 176 E CB -0.199 29.635 29.700 0.224 0.000 0.755 176 E HN 0.610 nan 8.360 nan 0.000 0.453 177 L N 0.833 122.073 121.223 0.029 0.000 2.042 177 L HA -0.227 4.104 4.340 -0.015 0.000 0.210 177 L C 2.491 179.429 176.870 0.113 0.000 1.076 177 L CA 1.009 55.853 54.840 0.006 0.000 0.749 177 L CB -0.457 41.426 42.059 -0.294 0.000 0.893 177 L HN 0.203 nan 8.230 nan 0.000 0.432 178 L N -0.677 120.632 121.223 0.142 0.000 2.017 178 L HA -0.240 4.091 4.340 -0.015 0.000 0.208 178 L C 2.550 179.625 176.870 0.342 0.000 1.073 178 L CA 0.971 55.974 54.840 0.272 0.000 0.745 178 L CB -0.388 41.905 42.059 0.390 0.000 0.894 178 L HN 0.218 nan 8.230 nan 0.000 0.432 179 I N -0.646 120.092 120.570 0.281 0.000 2.226 179 I HA -0.211 3.950 4.170 -0.015 0.000 0.245 179 I C 2.533 178.781 176.117 0.219 0.000 1.100 179 I CA 1.281 62.735 61.300 0.256 0.000 1.374 179 I CB -0.964 37.157 38.000 0.203 0.000 1.057 179 I HN 0.062 nan 8.210 nan 0.000 0.413 180 V N 0.294 120.330 119.914 0.204 0.000 2.720 180 V HA -0.268 3.843 4.120 -0.015 0.000 0.256 180 V C 2.236 178.428 176.094 0.163 0.000 1.082 180 V CA 1.544 63.945 62.300 0.168 0.000 1.101 180 V CB -0.730 31.218 31.823 0.209 0.000 0.693 180 V HN 0.282 nan 8.190 nan 0.000 0.479 181 F N -0.848 119.109 119.950 0.012 0.000 2.220 181 F HA -0.015 4.500 4.527 -0.020 0.000 0.290 181 F C 2.030 177.724 175.800 -0.177 0.000 1.080 181 F CA 1.276 59.193 58.000 -0.138 0.000 1.318 181 F CB 0.054 38.863 39.000 -0.319 0.000 1.063 181 F HN 0.132 nan 8.300 nan 0.000 0.498 182 Y N -0.025 120.501 120.300 0.376 0.000 2.510 182 Y HA 0.296 4.840 4.550 -0.011 0.000 0.273 182 Y C 2.053 178.015 175.900 0.102 0.000 1.119 182 Y CA 0.403 58.645 58.100 0.237 0.000 1.286 182 Y CB 0.013 38.629 38.460 0.259 0.000 1.061 182 Y HN 0.248 nan 8.280 nan 0.000 0.542 183 G N -0.205 108.728 108.800 0.222 0.000 2.258 183 G HA2 -0.239 3.711 3.960 -0.015 0.000 0.233 183 G HA3 -0.239 3.711 3.960 -0.015 0.000 0.233 183 G C 0.326 175.303 174.900 0.127 0.000 1.006 183 G CA 0.324 45.502 45.100 0.130 0.000 0.620 183 G HN 0.714 nan 8.290 nan 0.000 0.511 184 S N -1.616 114.180 115.700 0.159 0.000 2.636 184 S HA 0.617 5.078 4.470 -0.015 0.000 0.266 184 S C 0.367 175.060 174.600 0.154 0.000 1.147 184 S CA 0.279 58.563 58.200 0.141 0.000 0.815 184 S CB 0.868 64.125 63.200 0.096 0.000 1.119 184 S HN 1.260 nan 8.310 nan 0.000 0.470 185 F N 1.138 121.094 119.950 0.010 0.000 2.025 185 F HA -0.090 4.432 4.527 -0.008 0.000 0.297 185 F C 2.103 177.834 175.800 -0.115 0.000 1.132 185 F CA 2.128 60.098 58.000 -0.049 0.000 1.191 185 F CB -0.385 38.571 39.000 -0.074 0.000 0.963 185 F HN 0.595 nan 8.300 nan 0.000 0.481 186 L N 1.168 122.215 121.223 -0.294 0.000 2.010 186 L HA -0.291 4.039 4.340 -0.015 0.000 0.219 186 L C 2.364 179.015 176.870 -0.365 0.000 1.077 186 L CA 2.138 56.737 54.840 -0.402 0.000 0.773 186 L CB -1.001 40.997 42.059 -0.102 0.000 0.892 186 L HN 0.223 nan 8.230 nan 0.000 0.436 187 E N -0.798 119.287 120.200 -0.192 0.000 2.160 187 E HA -0.177 4.164 4.350 -0.015 0.000 0.195 187 E C 2.075 178.461 176.600 -0.357 0.000 0.991 187 E CA 1.716 58.014 56.400 -0.169 0.000 0.810 187 E CB -0.439 29.270 29.700 0.014 0.000 0.742 187 E HN 0.634 nan 8.360 nan 0.000 0.466 188 T N 0.596 114.958 114.554 -0.321 0.000 2.770 188 T HA -0.064 4.277 4.350 -0.015 0.000 0.263 188 T C 2.187 176.510 174.700 -0.627 0.000 1.039 188 T CA 0.945 62.800 62.100 -0.408 0.000 1.142 188 T CB -0.299 68.559 68.868 -0.016 0.000 0.868 188 T HN -0.036 nan 8.240 nan 0.000 0.435 189 V N 1.662 121.135 119.914 -0.735 0.000 2.255 189 V HA -0.215 3.896 4.120 -0.015 0.000 0.247 189 V C 2.550 178.253 176.094 -0.652 0.000 1.051 189 V CA 1.682 63.476 62.300 -0.843 0.000 1.018 189 V CB -0.488 30.670 31.823 -1.109 0.000 0.641 189 V HN 0.459 nan 8.190 nan 0.000 0.445 190 K N 0.081 120.171 120.400 -0.517 0.000 2.020 190 K HA -0.209 4.102 4.320 -0.015 0.000 0.212 190 K C 1.999 178.349 176.600 -0.417 0.000 1.050 190 K CA 1.898 57.955 56.287 -0.383 0.000 0.929 190 K CB -0.383 31.951 32.500 -0.276 0.000 0.714 190 K HN 0.489 nan 8.250 nan 0.000 0.443 191 N N 0.635 119.011 118.700 -0.539 0.000 2.188 191 N HA -0.115 4.616 4.740 -0.015 0.000 0.184 191 N C 1.803 176.884 175.510 -0.715 0.000 1.018 191 N CA 1.055 53.788 53.050 -0.528 0.000 0.858 191 N CB -0.142 37.906 38.487 -0.731 0.000 0.989 191 N HN 0.185 nan 8.380 nan 0.000 0.426 192 A N 2.039 124.180 122.820 -1.132 0.000 2.024 192 A HA -0.150 4.161 4.320 -0.015 0.000 0.220 192 A C 2.156 179.272 177.584 -0.780 0.000 1.164 192 A CA 1.047 52.041 52.037 -1.740 0.000 0.643 192 A CB -0.454 17.684 19.000 -1.436 0.000 0.806 192 A HN 0.276 nan 8.150 nan 0.000 0.451 193 R N -0.747 119.458 120.500 -0.492 0.000 2.200 193 R HA -0.084 4.247 4.340 -0.015 0.000 0.234 193 R C 1.492 177.746 176.300 -0.076 0.000 1.127 193 R CA 1.142 57.103 56.100 -0.232 0.000 0.989 193 R CB -0.169 30.008 30.300 -0.204 0.000 0.869 193 R HN 0.427 nan 8.270 nan 0.000 0.459 194 R N -0.555 119.911 120.500 -0.058 0.000 2.317 194 R HA 0.032 4.362 4.340 -0.015 0.000 0.208 194 R C 0.003 176.473 176.300 0.284 0.000 0.914 194 R CA 0.002 56.160 56.100 0.096 0.000 1.060 194 R CB 0.028 30.386 30.300 0.098 0.000 1.015 194 R HN 0.071 nan 8.270 nan 0.000 0.498 195 W N 2.712 124.099 121.300 0.145 0.000 2.170 195 W HA 0.080 4.735 4.660 -0.009 0.000 0.342 195 W C 1.302 177.935 176.519 0.190 0.000 1.294 195 W CA -0.247 57.235 57.345 0.229 0.000 1.246 195 W CB 0.125 29.793 29.460 0.347 0.000 1.156 195 W HN -0.015 nan 8.180 nan 0.000 0.572 196 T N -0.714 114.090 114.554 0.416 0.000 2.831 196 T HA 0.471 4.812 4.350 -0.015 0.000 0.287 196 T C 0.922 175.784 174.700 0.270 0.000 1.070 196 T CA -0.961 61.299 62.100 0.268 0.000 1.010 196 T CB 1.649 70.630 68.868 0.189 0.000 1.264 196 T HN 0.512 nan 8.240 nan 0.000 0.532 197 R N -0.178 120.432 120.500 0.184 0.000 2.323 197 R HA 0.184 4.514 4.340 -0.015 0.000 0.198 197 R C 0.963 177.364 176.300 0.169 0.000 0.988 197 R CA 0.033 56.234 56.100 0.170 0.000 1.041 197 R CB -0.057 30.305 30.300 0.104 0.000 0.926 197 R HN 0.267 nan 8.270 nan 0.000 0.476 198 R N 0.725 121.311 120.500 0.144 0.000 2.472 198 R HA 0.178 4.509 4.340 -0.015 0.000 0.279 198 R C -0.275 176.051 176.300 0.044 0.000 0.953 198 R CA 0.073 56.225 56.100 0.087 0.000 1.088 198 R CB 0.870 31.209 30.300 0.066 0.000 1.197 198 R HN 0.059 nan 8.270 nan 0.000 0.536 199 T N 1.421 116.012 114.554 0.061 0.000 2.901 199 T HA 0.251 4.592 4.350 -0.015 0.000 0.301 199 T C 0.088 174.573 174.700 -0.360 0.000 1.012 199 T CA 0.230 62.277 62.100 -0.088 0.000 1.135 199 T CB 1.534 70.383 68.868 -0.032 0.000 0.936 199 T HN -0.230 nan 8.240 nan 0.000 0.539 200 V N 4.990 124.720 119.914 -0.307 0.000 2.588 200 V HA 0.500 4.611 4.120 -0.015 0.000 0.304 200 V C -0.209 175.669 176.094 -0.359 0.000 1.042 200 V CA -0.812 61.283 62.300 -0.340 0.000 0.877 200 V CB 1.835 33.535 31.823 -0.205 0.000 0.996 200 V HN 0.773 nan 8.190 nan 0.000 0.425 201 I N 3.443 123.740 120.570 -0.454 0.000 2.420 201 I HA 0.334 4.495 4.170 -0.015 0.000 0.282 201 I C -0.580 175.338 176.117 -0.332 0.000 1.019 201 I CA -0.197 60.803 61.300 -0.500 0.000 1.130 201 I CB 1.513 39.049 38.000 -0.774 0.000 1.262 201 I HN 0.553 nan 8.210 nan 0.000 0.454 202 D N 6.598 126.905 120.400 -0.157 0.000 2.479 202 D HA 0.142 4.772 4.640 -0.015 0.000 0.218 202 D C 1.166 177.530 176.300 0.108 0.000 1.131 202 D CA -0.168 53.805 54.000 -0.044 0.000 0.916 202 D CB 1.444 42.231 40.800 -0.021 0.000 1.022 202 D HN 0.266 nan 8.370 nan 0.000 0.515 203 V N 3.621 123.577 119.914 0.070 0.000 2.324 203 V HA -0.288 3.822 4.120 -0.015 0.000 0.250 203 V C 2.563 178.810 176.094 0.254 0.000 1.060 203 V CA 2.148 64.612 62.300 0.272 0.000 1.042 203 V CB -0.772 31.123 31.823 0.120 0.000 0.650 203 V HN 0.605 nan 8.190 nan 0.000 0.450 204 A N -0.544 122.359 122.820 0.138 0.000 2.015 204 A HA -0.154 4.156 4.320 -0.015 0.000 0.219 204 A C 2.159 179.822 177.584 0.132 0.000 1.163 204 A CA 1.574 53.714 52.037 0.171 0.000 0.646 204 A CB -0.308 18.744 19.000 0.087 0.000 0.806 204 A HN 0.590 nan 8.150 nan 0.000 0.448 205 K N -1.334 119.130 120.400 0.107 0.000 2.372 205 K HA 0.251 4.561 4.320 -0.015 0.000 0.200 205 K C 0.958 177.605 176.600 0.078 0.000 1.022 205 K CA 0.347 56.680 56.287 0.076 0.000 1.125 205 K CB 0.177 32.707 32.500 0.050 0.000 0.855 205 K HN 0.491 nan 8.250 nan 0.000 0.524 206 G N 2.755 111.617 108.800 0.104 0.000 2.309 206 G HA2 -0.334 3.616 3.960 -0.015 0.000 0.286 206 G HA3 -0.334 3.616 3.960 -0.015 0.000 0.286 206 G C -0.123 174.806 174.900 0.049 0.000 1.002 206 G CA 1.007 46.068 45.100 -0.064 0.000 0.786 206 G HN 0.497 nan 8.290 nan 0.000 0.511 207 E N -0.918 119.418 120.200 0.226 0.000 2.235 207 E HA 0.651 4.991 4.350 -0.015 0.000 0.265 207 E C -0.712 176.028 176.600 0.232 0.000 0.940 207 E CA -0.918 55.597 56.400 0.193 0.000 0.819 207 E CB 2.054 31.806 29.700 0.087 0.000 1.206 207 E HN 0.130 nan 8.360 nan 0.000 0.409 208 V N 3.517 123.533 119.914 0.170 0.000 2.588 208 V HA 0.566 4.677 4.120 -0.015 0.000 0.304 208 V C -0.356 175.762 176.094 0.042 0.000 1.042 208 V CA -0.723 61.630 62.300 0.088 0.000 0.877 208 V CB 1.488 33.414 31.823 0.171 0.000 0.996 208 V HN 0.779 nan 8.190 nan 0.000 0.425 209 R N 2.440 122.928 120.500 -0.020 0.000 2.831 209 R HA 0.682 5.012 4.340 -0.015 0.000 0.266 209 R C -1.122 175.157 176.300 -0.035 0.000 1.051 209 R CA -1.117 54.971 56.100 -0.019 0.000 0.943 209 R CB 1.720 31.998 30.300 -0.035 0.000 1.228 209 R HN 0.350 nan 8.270 nan 0.000 0.467 210 K N 0.507 120.896 120.400 -0.018 0.000 2.234 210 K HA 0.426 4.737 4.320 -0.015 0.000 0.282 210 K C -0.574 176.005 176.600 -0.035 0.000 1.039 210 K CA 0.016 56.297 56.287 -0.011 0.000 0.928 210 K CB 1.514 34.021 32.500 0.010 0.000 1.039 210 K HN 0.815 nan 8.250 nan 0.000 0.470 211 G N 2.195 110.975 108.800 -0.033 0.000 3.247 211 G HA2 0.241 4.192 3.960 -0.015 0.000 0.226 211 G HA3 0.241 4.192 3.960 -0.015 0.000 0.226 211 G C -0.199 174.697 174.900 -0.006 0.000 1.220 211 G CA -0.287 44.786 45.100 -0.045 0.000 0.875 211 G HN 0.603 nan 8.290 nan 0.000 0.606 212 E N -0.172 120.034 120.200 0.009 0.000 2.489 212 E HA 0.186 4.527 4.350 -0.015 0.000 0.204 212 E C -0.319 176.318 176.600 0.062 0.000 1.006 212 E CA 0.324 56.743 56.400 0.032 0.000 0.936 212 E CB 0.613 30.329 29.700 0.027 0.000 1.002 212 E HN 0.640 nan 8.360 nan 0.000 0.488 213 E N -0.268 119.984 120.200 0.085 0.000 2.396 213 E HA 0.185 4.526 4.350 -0.015 0.000 0.280 213 E C -1.056 175.625 176.600 0.134 0.000 1.065 213 E CA -0.922 55.548 56.400 0.117 0.000 0.831 213 E CB 0.395 30.167 29.700 0.121 0.000 1.272 213 E HN -0.122 nan 8.360 nan 0.000 0.443 214 F N 2.145 122.080 119.950 -0.025 0.000 2.571 214 F HA 0.277 4.793 4.527 -0.018 0.000 0.390 214 F C -1.016 174.733 175.800 -0.086 0.000 1.043 214 F CA 0.498 58.439 58.000 -0.097 0.000 1.164 214 F CB 0.072 38.974 39.000 -0.163 0.000 1.049 214 F HN 0.446 nan 8.300 nan 0.000 0.552 215 F N 5.988 125.596 119.950 -0.569 0.000 2.562 215 F HA 0.513 5.030 4.527 -0.017 0.000 0.319 215 F C -1.418 174.044 175.800 -0.562 0.000 1.154 215 F CA -0.914 56.838 58.000 -0.413 0.000 0.931 215 F CB 1.344 40.191 39.000 -0.255 0.000 1.198 215 F HN 0.005 nan 8.300 nan 0.000 0.444 216 V N 7.303 127.042 119.914 -0.292 0.000 2.257 216 V HA 0.165 4.275 4.120 -0.015 0.000 0.269 216 V C -0.223 175.819 176.094 -0.087 0.000 1.040 216 V CA -0.803 61.322 62.300 -0.292 0.000 0.813 216 V CB 1.111 32.710 31.823 -0.373 0.000 1.065 216 V HN 0.567 nan 8.190 nan 0.000 0.457 217 V N 4.375 124.346 119.914 0.095 0.000 2.493 217 V HA 0.138 4.249 4.120 -0.015 0.000 0.292 217 V C 0.520 176.579 176.094 -0.060 0.000 1.016 217 V CA 0.007 62.388 62.300 0.135 0.000 1.097 217 V CB 1.161 33.006 31.823 0.037 0.000 0.947 217 V HN 0.900 nan 8.190 nan 0.000 0.479 218 D N 7.856 128.229 120.400 -0.044 0.000 2.450 218 D HA 0.160 4.790 4.640 -0.015 0.000 0.247 218 D C -1.570 174.608 176.300 -0.203 0.000 1.162 218 D CA -1.566 52.361 54.000 -0.122 0.000 0.879 218 D CB 1.727 42.541 40.800 0.023 0.000 1.163 218 D HN 0.419 nan 8.370 nan 0.000 0.472 219 P HA -0.155 nan 4.420 nan 0.000 0.216 219 P C 1.315 178.377 177.300 -0.396 0.000 1.150 219 P CA 0.694 63.410 63.100 -0.641 0.000 0.837 219 P CB 0.294 30.925 31.700 -1.782 0.000 0.786 220 V N -1.424 118.338 119.914 -0.254 0.000 2.591 220 V HA -0.046 4.065 4.120 -0.015 0.000 0.249 220 V C 0.927 177.001 176.094 -0.033 0.000 1.053 220 V CA 1.313 63.588 62.300 -0.041 0.000 1.068 220 V CB -0.651 31.271 31.823 0.164 0.000 0.689 220 V HN 0.129 nan 8.190 nan 0.000 0.462 221 D N -0.174 120.215 120.400 -0.018 0.000 2.386 221 D HA 0.162 4.793 4.640 -0.015 0.000 0.247 221 D C 0.650 176.952 176.300 0.004 0.000 1.336 221 D CA -0.258 53.735 54.000 -0.012 0.000 0.976 221 D CB 1.485 42.286 40.800 0.002 0.000 1.257 221 D HN 0.017 nan 8.370 nan 0.000 0.570 222 E N 1.591 121.783 120.200 -0.013 0.000 2.396 222 E HA -0.130 4.210 4.350 -0.015 0.000 0.200 222 E C 1.096 177.700 176.600 0.006 0.000 1.023 222 E CA 0.713 57.103 56.400 -0.017 0.000 0.857 222 E CB 0.417 30.093 29.700 -0.039 0.000 0.775 222 E HN 0.398 nan 8.360 nan 0.000 0.525 223 K N 0.142 120.566 120.400 0.040 0.000 2.323 223 K HA 0.078 4.389 4.320 -0.015 0.000 0.197 223 K C 0.953 177.682 176.600 0.216 0.000 1.043 223 K CA -0.047 56.290 56.287 0.083 0.000 0.997 223 K CB 0.346 32.873 32.500 0.045 0.000 0.807 223 K HN -0.034 nan 8.250 nan 0.000 0.497 224 R N 2.507 123.103 120.500 0.160 0.000 2.298 224 R HA 0.071 4.402 4.340 -0.015 0.000 0.310 224 R C -0.162 176.182 176.300 0.072 0.000 1.068 224 R CA -0.133 56.035 56.100 0.113 0.000 0.957 224 R CB 0.389 30.733 30.300 0.073 0.000 1.003 224 R HN -0.099 nan 8.270 nan 0.000 0.454 225 N N 3.735 122.289 118.700 -0.244 0.000 2.420 225 N HA 0.021 4.752 4.740 -0.015 0.000 0.249 225 N C 0.663 175.949 175.510 -0.372 0.000 1.033 225 N CA -0.067 52.521 53.050 -0.770 0.000 0.944 225 N CB 1.533 39.177 38.487 -1.405 0.000 1.113 225 N HN 0.371 nan 8.380 nan 0.000 0.502 226 V N 3.281 123.035 119.914 -0.267 0.000 2.427 226 V HA -0.135 3.976 4.120 -0.015 0.000 0.248 226 V C 1.707 177.689 176.094 -0.187 0.000 1.051 226 V CA 2.126 64.329 62.300 -0.161 0.000 1.048 226 V CB -0.623 31.063 31.823 -0.229 0.000 0.666 226 V HN 0.805 nan 8.190 nan 0.000 0.456 227 A N -0.625 122.040 122.820 -0.259 0.000 2.476 227 A HA 0.579 4.890 4.320 -0.015 0.000 0.263 227 A C 2.005 179.441 177.584 -0.247 0.000 1.342 227 A CA 0.704 52.603 52.037 -0.230 0.000 0.926 227 A CB -0.386 18.530 19.000 -0.139 0.000 1.019 227 A HN 0.443 nan 8.150 nan 0.000 0.515 228 A N 1.093 123.748 122.820 -0.274 0.000 1.884 228 A HA -0.239 4.072 4.320 -0.015 0.000 0.219 228 A C 1.628 179.100 177.584 -0.186 0.000 1.197 228 A CA 1.985 53.870 52.037 -0.253 0.000 0.637 228 A CB -0.467 18.403 19.000 -0.216 0.000 0.827 228 A HN 0.555 nan 8.150 nan 0.000 0.450 229 N N -0.615 117.968 118.700 -0.194 0.000 2.389 229 N HA 0.204 4.935 4.740 -0.015 0.000 0.237 229 N C -0.587 174.798 175.510 -0.209 0.000 1.148 229 N CA -0.225 52.703 53.050 -0.203 0.000 0.854 229 N CB -0.349 37.957 38.487 -0.303 0.000 1.115 229 N HN 0.318 nan 8.380 nan 0.000 0.492 230 L N 1.263 122.353 121.223 -0.222 0.000 2.257 230 L HA 0.437 4.768 4.340 -0.015 0.000 0.290 230 L C 0.086 176.841 176.870 -0.193 0.000 1.044 230 L CA -0.673 53.999 54.840 -0.279 0.000 0.810 230 L CB 0.557 42.347 42.059 -0.447 0.000 1.193 230 L HN 0.193 nan 8.230 nan 0.000 0.425 231 S N 4.248 119.868 115.700 -0.134 0.000 2.564 231 S HA 0.102 4.562 4.470 -0.015 0.000 0.278 231 S C 1.191 175.745 174.600 -0.077 0.000 1.333 231 S CA -0.467 57.692 58.200 -0.069 0.000 1.048 231 S CB 0.708 63.897 63.200 -0.019 0.000 0.900 231 S HN 0.792 nan 8.310 nan 0.000 0.505 232 L N 1.608 122.803 121.223 -0.046 0.000 2.189 232 L HA -0.122 4.208 4.340 -0.015 0.000 0.214 232 L C 1.563 178.422 176.870 -0.018 0.000 1.097 232 L CA 1.988 56.807 54.840 -0.036 0.000 0.764 232 L CB -0.802 41.254 42.059 -0.005 0.000 0.900 232 L HN 0.787 nan 8.230 nan 0.000 0.436 233 D N -1.218 119.178 120.400 -0.006 0.000 2.213 233 D HA -0.099 4.532 4.640 -0.015 0.000 0.205 233 D C 1.776 178.098 176.300 0.035 0.000 0.961 233 D CA 1.020 55.027 54.000 0.012 0.000 0.853 233 D CB -0.126 40.678 40.800 0.007 0.000 0.967 233 D HN 0.563 nan 8.370 nan 0.000 0.496 234 N N 0.476 119.192 118.700 0.026 0.000 2.244 234 N HA -0.101 4.629 4.740 -0.015 0.000 0.183 234 N C 1.879 177.469 175.510 0.135 0.000 1.016 234 N CA 0.149 53.245 53.050 0.077 0.000 0.866 234 N CB 0.134 38.644 38.487 0.039 0.000 0.980 234 N HN 0.003 nan 8.380 nan 0.000 0.430 235 L N 1.177 122.406 121.223 0.010 0.000 2.056 235 L HA -0.010 4.320 4.340 -0.015 0.000 0.207 235 L C 2.179 179.150 176.870 0.168 0.000 1.078 235 L CA 1.351 56.191 54.840 0.001 0.000 0.749 235 L CB -0.585 41.312 42.059 -0.270 0.000 0.901 235 L HN 0.022 nan 8.230 nan 0.000 0.433 236 A N -0.125 122.758 122.820 0.106 0.000 1.902 236 A HA -0.216 4.094 4.320 -0.015 0.000 0.217 236 A C 2.387 180.074 177.584 0.171 0.000 1.181 236 A CA 1.832 53.941 52.037 0.121 0.000 0.623 236 A CB -0.595 18.442 19.000 0.062 0.000 0.818 236 A HN 0.532 nan 8.150 nan 0.000 0.443 237 R N -2.177 118.430 120.500 0.178 0.000 2.152 237 R HA -0.090 4.241 4.340 -0.015 0.000 0.232 237 R C 1.917 178.386 176.300 0.281 0.000 1.117 237 R CA 1.457 57.679 56.100 0.202 0.000 0.981 237 R CB -0.394 30.001 30.300 0.158 0.000 0.870 237 R HN 0.622 nan 8.270 nan 0.000 0.451 238 F N 0.828 120.893 119.950 0.192 0.000 2.187 238 F HA -0.076 4.445 4.527 -0.011 0.000 0.295 238 F C 2.039 177.938 175.800 0.166 0.000 1.091 238 F CA 0.791 58.916 58.000 0.208 0.000 1.308 238 F CB -0.222 38.990 39.000 0.353 0.000 1.030 238 F HN -0.325 nan 8.300 nan 0.000 0.487 239 V N 0.482 120.523 119.914 0.212 0.000 2.332 239 V HA -0.354 3.756 4.120 -0.015 0.000 0.248 239 V C 2.563 178.664 176.094 0.012 0.000 1.055 239 V CA 2.456 64.786 62.300 0.050 0.000 1.038 239 V CB -1.056 30.878 31.823 0.185 0.000 0.651 239 V HN 0.527 nan 8.190 nan 0.000 0.450 240 H N -0.676 118.394 119.070 0.001 0.000 2.333 240 H HA -0.053 4.494 4.556 -0.015 0.000 0.302 240 H C 2.377 177.712 175.328 0.011 0.000 1.075 240 H CA 1.553 57.606 56.048 0.008 0.000 1.348 240 H CB 0.122 29.907 29.762 0.037 0.000 1.393 240 H HN 0.323 nan 8.280 nan 0.000 0.509 241 L N 0.111 121.341 121.223 0.012 0.000 2.187 241 L HA -0.239 4.091 4.340 -0.015 0.000 0.213 241 L C 2.726 179.629 176.870 0.055 0.000 1.100 241 L CA 0.975 55.844 54.840 0.049 0.000 0.765 241 L CB -0.142 41.968 42.059 0.086 0.000 0.904 241 L HN 0.449 nan 8.230 nan 0.000 0.437 242 C N -1.040 118.123 119.300 -0.228 0.000 2.486 242 C HA -0.065 4.386 4.460 -0.015 0.000 0.279 242 C C 2.745 177.608 174.990 -0.211 0.000 1.302 242 C CA 0.152 58.957 59.018 -0.355 0.000 1.720 242 C CB -0.828 26.497 27.740 -0.692 0.000 2.030 242 C HN 0.447 nan 8.230 nan 0.000 0.490 243 R N 1.085 121.471 120.500 -0.190 0.000 2.105 243 R HA -0.137 4.194 4.340 -0.015 0.000 0.239 243 R C 1.987 178.209 176.300 -0.130 0.000 1.135 243 R CA 1.381 57.395 56.100 -0.145 0.000 0.967 243 R CB -0.302 29.942 30.300 -0.093 0.000 0.861 243 R HN 0.687 nan 8.270 nan 0.000 0.442 244 E N -0.225 119.896 120.200 -0.132 0.000 2.112 244 E HA -0.141 4.200 4.350 -0.015 0.000 0.190 244 E C 1.668 178.247 176.600 -0.035 0.000 0.979 244 E CA 0.651 57.018 56.400 -0.056 0.000 0.814 244 E CB -0.131 29.567 29.700 -0.004 0.000 0.762 244 E HN 0.202 nan 8.360 nan 0.000 0.460 245 F N 1.723 121.530 119.950 -0.238 0.000 2.095 245 F HA -0.220 4.296 4.527 -0.019 0.000 0.298 245 F C 2.212 177.789 175.800 -0.372 0.000 1.104 245 F CA 1.406 59.045 58.000 -0.601 0.000 1.232 245 F CB -0.021 38.614 39.000 -0.609 0.000 0.987 245 F HN -0.072 nan 8.300 nan 0.000 0.475 246 M N -0.069 119.419 119.600 -0.187 0.000 2.279 246 M HA -0.193 4.278 4.480 -0.015 0.000 0.264 246 M C 2.138 178.298 176.300 -0.234 0.000 1.062 246 M CA 1.487 56.655 55.300 -0.219 0.000 1.099 246 M CB -1.207 31.304 32.600 -0.148 0.000 1.394 246 M HN 0.374 nan 8.290 nan 0.000 0.426 247 E N 0.041 120.126 120.200 -0.193 0.000 2.076 247 E HA 0.034 4.375 4.350 -0.015 0.000 0.190 247 E C 0.039 176.542 176.600 -0.163 0.000 0.979 247 E CA 0.731 57.046 56.400 -0.142 0.000 0.807 247 E CB 0.352 29.998 29.700 -0.090 0.000 0.761 247 E HN 0.337 nan 8.360 nan 0.000 0.454 248 A N 1.738 124.430 122.820 -0.214 0.000 2.984 248 A HA 0.393 4.704 4.320 -0.015 0.000 0.320 248 A C -2.724 174.628 177.584 -0.387 0.000 1.142 248 A CA -1.333 50.585 52.037 -0.198 0.000 0.772 248 A CB 0.645 19.615 19.000 -0.051 0.000 1.195 248 A HN -0.011 nan 8.150 nan 0.000 0.459 249 P HA 0.272 nan 4.420 nan 0.000 0.267 249 P C 0.019 177.074 177.300 -0.408 0.000 1.200 249 P CA 0.528 63.015 63.100 -1.022 0.000 0.772 249 P CB 0.905 32.143 31.700 -0.770 0.000 0.855 250 S N 1.827 117.421 115.700 -0.178 0.000 2.560 250 S HA 0.172 4.633 4.470 -0.015 0.000 0.283 250 S C 0.041 174.945 174.600 0.506 0.000 1.141 250 S CA -0.596 57.742 58.200 0.229 0.000 0.902 250 S CB 0.385 63.818 63.200 0.388 0.000 1.104 250 S HN 0.235 nan 8.310 nan 0.000 0.454 251 L N 5.009 126.436 121.223 0.340 0.000 2.549 251 L HA 0.296 4.627 4.340 -0.015 0.000 0.229 251 L C 2.051 179.175 176.870 0.424 0.000 1.158 251 L CA 2.349 57.404 54.840 0.358 0.000 0.842 251 L CB -0.676 41.474 42.059 0.150 0.000 0.952 251 L HN 0.923 nan 8.230 nan 0.000 0.452 252 G N -1.484 107.546 108.800 0.383 0.000 2.509 252 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.218 252 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.218 252 G C 1.191 176.184 174.900 0.155 0.000 1.124 252 G CA 0.354 45.574 45.100 0.201 0.000 0.776 252 G HN 0.409 nan 8.290 nan 0.000 0.547 253 F N -0.262 119.811 119.950 0.205 0.000 2.502 253 F HA 0.231 4.751 4.527 -0.011 0.000 0.298 253 F C 1.609 177.234 175.800 -0.291 0.000 1.111 253 F CA 0.268 58.247 58.000 -0.035 0.000 1.445 253 F CB -0.112 38.974 39.000 0.143 0.000 1.081 253 F HN 0.095 nan 8.300 nan 0.000 0.558 254 F N -0.367 119.697 119.950 0.191 0.000 2.721 254 F HA 0.191 4.707 4.527 -0.018 0.000 0.301 254 F C 0.735 176.533 175.800 -0.003 0.000 1.096 254 F CA -0.230 57.809 58.000 0.064 0.000 1.308 254 F CB -0.330 38.704 39.000 0.055 0.000 1.086 254 F HN -0.364 nan 8.300 nan 0.000 0.587 255 K N 2.059 122.540 120.400 0.136 0.000 2.262 255 K HA 0.263 4.574 4.320 -0.015 0.000 0.282 255 K C -2.502 174.078 176.600 -0.034 0.000 1.066 255 K CA -1.848 54.462 56.287 0.038 0.000 0.901 255 K CB 0.547 33.054 32.500 0.011 0.000 1.089 255 K HN -0.208 nan 8.250 nan 0.000 0.476 256 P HA -0.109 nan 4.420 nan 0.000 0.258 256 P C -0.715 176.558 177.300 -0.044 0.000 1.172 256 P CA 0.220 63.302 63.100 -0.030 0.000 0.762 256 P CB 0.343 32.048 31.700 0.007 0.000 0.764 257 K N 2.749 123.114 120.400 -0.058 0.000 2.469 257 K HA -0.010 4.300 4.320 -0.015 0.000 0.274 257 K C 0.435 177.062 176.600 0.045 0.000 0.983 257 K CA 0.451 56.708 56.287 -0.051 0.000 0.974 257 K CB -0.092 32.373 32.500 -0.058 0.000 0.913 257 K HN 0.589 nan 8.250 nan 0.000 0.493 258 H N 1.908 120.961 119.070 -0.027 0.000 2.732 258 H HA -0.006 4.541 4.556 -0.015 0.000 0.351 258 H C -1.047 174.271 175.328 -0.017 0.000 1.090 258 H CA -1.432 54.605 56.048 -0.017 0.000 1.431 258 H CB 0.834 30.587 29.762 -0.014 0.000 1.447 258 H HN 0.404 nan 8.280 nan 0.000 0.582 259 P HA -0.203 nan 4.420 nan 0.000 0.216 259 P C -0.187 177.114 177.300 0.002 0.000 1.154 259 P CA 0.745 63.853 63.100 0.014 0.000 0.865 259 P CB 0.175 31.861 31.700 -0.023 0.000 0.789 260 L N -0.636 120.579 121.223 -0.013 0.000 3.639 260 L HA -0.192 4.139 4.340 -0.015 0.000 0.648 260 L C -0.416 176.442 176.870 -0.020 0.000 1.130 260 L CA 0.276 55.109 54.840 -0.012 0.000 1.057 260 L CB -1.791 40.276 42.059 0.014 0.000 1.428 260 L HN 0.022 nan 8.230 nan 0.000 0.829 261 E N 2.609 122.790 120.200 -0.032 0.000 2.409 261 E HA 0.633 4.974 4.350 -0.015 0.000 0.257 261 E C 0.400 176.986 176.600 -0.023 0.000 1.150 261 E CA 0.449 56.833 56.400 -0.026 0.000 0.942 261 E CB 0.830 30.513 29.700 -0.029 0.000 0.979 261 E HN 0.553 nan 8.360 nan 0.000 0.447 262 I N 0.779 121.336 120.570 -0.022 0.000 2.730 262 I HA 0.184 4.345 4.170 -0.015 0.000 0.298 262 I C -0.889 175.210 176.117 -0.030 0.000 1.089 262 I CA -0.929 60.356 61.300 -0.026 0.000 1.041 262 I CB 1.364 39.348 38.000 -0.027 0.000 1.235 262 I HN 0.506 nan 8.210 nan 0.000 0.423 263 E N 8.412 128.588 120.200 -0.039 0.000 2.316 263 E HA 0.192 4.533 4.350 -0.015 0.000 0.275 263 E C -2.316 174.244 176.600 -0.067 0.000 1.029 263 E CA -1.721 54.654 56.400 -0.042 0.000 0.871 263 E CB 0.995 30.670 29.700 -0.041 0.000 1.022 263 E HN 0.406 nan 8.360 nan 0.000 0.418 264 P HA -0.247 nan 4.420 nan 0.000 0.217 264 P C 1.131 178.293 177.300 -0.231 0.000 1.148 264 P CA 1.446 64.487 63.100 -0.097 0.000 0.828 264 P CB 0.434 32.135 31.700 0.002 0.000 0.783 265 E N 0.851 120.960 120.200 -0.152 0.000 2.058 265 E HA -0.211 4.130 4.350 -0.015 0.000 0.194 265 E C 2.416 178.898 176.600 -0.196 0.000 0.997 265 E CA 1.366 57.667 56.400 -0.164 0.000 0.801 265 E CB -0.871 28.775 29.700 -0.090 0.000 0.746 265 E HN 0.051 nan 8.360 nan 0.000 0.450 266 R N -0.279 120.132 120.500 -0.148 0.000 2.120 266 R HA -0.138 4.193 4.340 -0.015 0.000 0.234 266 R C 2.280 178.476 176.300 -0.174 0.000 1.123 266 R CA 1.260 57.284 56.100 -0.127 0.000 0.975 266 R CB -0.363 29.887 30.300 -0.084 0.000 0.866 266 R HN 0.308 nan 8.270 nan 0.000 0.446 267 L N 1.318 122.391 121.223 -0.250 0.000 2.056 267 L HA -0.139 4.192 4.340 -0.015 0.000 0.207 267 L C 2.599 179.182 176.870 -0.478 0.000 1.078 267 L CA 1.703 56.364 54.840 -0.299 0.000 0.749 267 L CB -0.558 41.323 42.059 -0.297 0.000 0.901 267 L HN 0.114 nan 8.230 nan 0.000 0.433 268 R N -0.360 119.682 120.500 -0.764 0.000 2.080 268 R HA -0.210 4.121 4.340 -0.015 0.000 0.236 268 R C 2.318 178.479 176.300 -0.232 0.000 1.137 268 R CA 1.938 57.641 56.100 -0.661 0.000 0.943 268 R CB -0.188 29.814 30.300 -0.496 0.000 0.846 268 R HN 0.322 nan 8.270 nan 0.000 0.431 269 K N 0.231 120.525 120.400 -0.177 0.000 2.034 269 K HA -0.208 4.103 4.320 -0.015 0.000 0.214 269 K C 2.191 178.759 176.600 -0.054 0.000 1.051 269 K CA 2.163 58.398 56.287 -0.086 0.000 0.931 269 K CB -0.369 32.087 32.500 -0.074 0.000 0.715 269 K HN 0.288 nan 8.250 nan 0.000 0.446 270 I N 0.881 121.414 120.570 -0.063 0.000 2.163 270 I HA -0.290 3.870 4.170 -0.015 0.000 0.243 270 I C 2.267 178.390 176.117 0.009 0.000 1.085 270 I CA 1.186 62.472 61.300 -0.024 0.000 1.347 270 I CB -0.392 37.592 38.000 -0.026 0.000 1.044 270 I HN -0.052 nan 8.210 nan 0.000 0.408 271 V N 0.502 120.433 119.914 0.029 0.000 2.568 271 V HA -0.293 3.817 4.120 -0.015 0.000 0.253 271 V C 2.376 178.516 176.094 0.077 0.000 1.072 271 V CA 1.989 64.344 62.300 0.091 0.000 1.084 271 V CB -0.751 31.193 31.823 0.201 0.000 0.676 271 V HN 0.478 nan 8.190 nan 0.000 0.469 272 E N 0.251 120.480 120.200 0.049 0.000 2.046 272 E HA -0.194 4.147 4.350 -0.015 0.000 0.190 272 E C 2.222 178.842 176.600 0.033 0.000 0.982 272 E CA 1.024 57.451 56.400 0.044 0.000 0.800 272 E CB -0.048 29.667 29.700 0.025 0.000 0.756 272 E HN 0.689 nan 8.360 nan 0.000 0.449 273 E N 0.019 120.231 120.200 0.021 0.000 2.209 273 E HA -0.195 4.146 4.350 -0.015 0.000 0.196 273 E C 2.102 178.718 176.600 0.026 0.000 0.993 273 E CA 0.846 57.256 56.400 0.017 0.000 0.819 273 E CB 0.034 29.739 29.700 0.008 0.000 0.745 273 E HN 0.174 nan 8.360 nan 0.000 0.477 274 R N -0.661 119.860 120.500 0.035 0.000 2.173 274 R HA 0.060 4.390 4.340 -0.015 0.000 0.208 274 R C 1.286 177.615 176.300 0.049 0.000 1.035 274 R CA 0.548 56.673 56.100 0.042 0.000 1.004 274 R CB 0.244 30.573 30.300 0.049 0.000 0.917 274 R HN 0.191 nan 8.270 nan 0.000 0.462 275 G N 2.363 111.196 108.800 0.055 0.000 2.305 275 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.287 275 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.287 275 G C 0.196 175.137 174.900 0.069 0.000 1.036 275 G CA 0.847 45.982 45.100 0.059 0.000 0.887 275 G HN 0.481 nan 8.290 nan 0.000 0.505 276 T N -3.094 111.508 114.554 0.080 0.000 2.937 276 T HA 0.830 5.170 4.350 -0.015 0.000 0.283 276 T C 0.279 175.045 174.700 0.110 0.000 1.012 276 T CA 0.044 62.198 62.100 0.089 0.000 0.997 276 T CB 2.291 71.209 68.868 0.083 0.000 1.136 276 T HN 1.654 nan 8.240 nan 0.000 0.551 277 A N 1.118 124.016 122.820 0.130 0.000 2.252 277 A HA 0.634 4.945 4.320 -0.015 0.000 0.309 277 A C -0.427 177.280 177.584 0.205 0.000 1.285 277 A CA -0.695 51.454 52.037 0.186 0.000 0.900 277 A CB -0.027 19.102 19.000 0.215 0.000 1.157 277 A HN 0.766 nan 8.150 nan 0.000 0.536 278 V N 4.607 124.630 119.914 0.181 0.000 2.350 278 V HA 0.632 4.743 4.120 -0.015 0.000 0.285 278 V C -0.626 175.543 176.094 0.125 0.000 1.014 278 V CA -0.217 62.123 62.300 0.067 0.000 0.831 278 V CB 0.099 31.953 31.823 0.051 0.000 1.000 278 V HN 0.814 nan 8.190 nan 0.000 0.433 279 F N 2.715 122.693 119.950 0.047 0.000 2.664 279 F HA 1.028 5.546 4.527 -0.015 0.000 0.317 279 F C -0.245 175.610 175.800 0.093 0.000 1.108 279 F CA -1.278 56.746 58.000 0.041 0.000 0.957 279 F CB 1.703 40.735 39.000 0.053 0.000 1.365 279 F HN 0.530 nan 8.300 nan 0.000 0.475 280 A N 0.540 123.546 122.820 0.311 0.000 2.469 280 A HA 0.808 5.118 4.320 -0.015 0.000 0.299 280 A C -1.875 175.919 177.584 0.349 0.000 1.098 280 A CA -0.927 51.251 52.037 0.234 0.000 0.737 280 A CB 1.847 20.957 19.000 0.183 0.000 1.312 280 A HN 0.848 nan 8.150 nan 0.000 0.414 281 V N 2.056 122.170 119.914 0.334 0.000 2.326 281 V HA 0.387 4.497 4.120 -0.015 0.000 0.281 281 V C 0.034 176.333 176.094 0.342 0.000 1.015 281 V CA -0.463 62.057 62.300 0.366 0.000 0.823 281 V CB 1.000 33.046 31.823 0.372 0.000 1.009 281 V HN 0.862 nan 8.190 nan 0.000 0.436 282 K N 5.713 126.236 120.400 0.205 0.000 2.159 282 K HA 0.790 5.101 4.320 -0.015 0.000 0.266 282 K C -1.160 175.529 176.600 0.150 0.000 0.975 282 K CA -0.435 55.817 56.287 -0.057 0.000 0.865 282 K CB 1.323 33.633 32.500 -0.317 0.000 1.087 282 K HN 0.585 nan 8.250 nan 0.000 0.446 283 F N -0.646 119.313 119.950 0.014 0.000 2.686 283 F HA 0.488 5.006 4.527 -0.016 0.000 0.311 283 F C -0.839 175.197 175.800 0.395 0.000 1.128 283 F CA -1.523 56.609 58.000 0.222 0.000 0.946 283 F CB 0.795 39.862 39.000 0.111 0.000 1.336 283 F HN 0.267 nan 8.300 nan 0.000 0.457 284 R N 1.520 122.328 120.500 0.514 0.000 2.537 284 R HA 0.150 4.480 4.340 -0.015 0.000 0.280 284 R C -0.197 176.107 176.300 0.007 0.000 1.058 284 R CA -0.569 55.640 56.100 0.183 0.000 1.057 284 R CB 0.641 31.000 30.300 0.098 0.000 0.973 284 R HN 0.636 nan 8.270 nan 0.000 0.438 285 K N 5.021 125.329 120.400 -0.154 0.000 2.382 285 K HA 0.092 4.403 4.320 -0.015 0.000 0.286 285 K C -2.132 174.441 176.600 -0.044 0.000 1.062 285 K CA -1.404 54.807 56.287 -0.126 0.000 1.000 285 K CB 0.458 32.868 32.500 -0.150 0.000 0.954 285 K HN 0.225 nan 8.250 nan 0.000 0.470 286 P HA -0.065 nan 4.420 nan 0.000 0.266 286 P C -0.988 176.303 177.300 -0.015 0.000 1.195 286 P CA -0.020 63.093 63.100 0.021 0.000 0.768 286 P CB 0.457 32.184 31.700 0.046 0.000 0.838 287 D N 3.492 123.878 120.400 -0.023 0.000 2.483 287 D HA 0.259 4.890 4.640 -0.015 0.000 0.220 287 D C -0.395 175.891 176.300 -0.022 0.000 1.173 287 D CA -0.052 53.931 54.000 -0.030 0.000 0.964 287 D CB -0.906 39.870 40.800 -0.039 0.000 1.046 287 D HN 0.239 nan 8.370 nan 0.000 0.517 288 I N -0.140 120.423 120.570 -0.011 0.000 3.006 288 I HA 0.466 4.627 4.170 -0.015 0.000 0.306 288 I C 0.064 176.192 176.117 0.019 0.000 1.250 288 I CA -1.590 59.707 61.300 -0.005 0.000 0.996 288 I CB 1.558 39.555 38.000 -0.006 0.000 1.261 288 I HN -0.012 nan 8.210 nan 0.000 0.442 289 V N 0.801 120.731 119.914 0.026 0.000 3.178 289 V HA 0.070 4.180 4.120 -0.015 0.000 0.306 289 V C 0.642 176.798 176.094 0.104 0.000 1.107 289 V CA 0.659 62.994 62.300 0.058 0.000 1.195 289 V CB 0.712 32.568 31.823 0.055 0.000 0.993 289 V HN 0.912 nan 8.190 nan 0.000 0.493 290 D N 1.555 122.047 120.400 0.153 0.000 2.264 290 D HA -0.071 4.560 4.640 -0.015 0.000 0.208 290 D C 1.472 177.930 176.300 0.264 0.000 0.966 290 D CA 1.594 55.764 54.000 0.284 0.000 0.864 290 D CB -0.170 40.776 40.800 0.242 0.000 0.933 290 D HN 0.813 nan 8.370 nan 0.000 0.499 291 D N -0.335 120.168 120.400 0.172 0.000 2.350 291 D HA -0.029 4.602 4.640 -0.015 0.000 0.216 291 D C 1.296 177.649 176.300 0.088 0.000 0.968 291 D CA 0.520 54.638 54.000 0.196 0.000 0.894 291 D CB 0.077 40.995 40.800 0.197 0.000 0.909 291 D HN 0.256 nan 8.370 nan 0.000 0.520 292 N N -0.461 118.272 118.700 0.056 0.000 2.460 292 N HA -0.002 4.729 4.740 -0.015 0.000 0.193 292 N C 1.701 177.193 175.510 -0.029 0.000 1.080 292 N CA -0.106 52.931 53.050 -0.022 0.000 0.869 292 N CB 0.414 38.891 38.487 -0.015 0.000 1.201 292 N HN 0.106 nan 8.380 nan 0.000 0.457 293 L N 0.838 122.078 121.223 0.028 0.000 2.005 293 L HA -0.052 4.279 4.340 -0.015 0.000 0.207 293 L C 1.874 178.661 176.870 -0.139 0.000 1.072 293 L CA 1.700 56.513 54.840 -0.046 0.000 0.744 293 L CB -0.708 41.319 42.059 -0.053 0.000 0.895 293 L HN 0.009 nan 8.230 nan 0.000 0.433 294 Y N -0.248 119.994 120.300 -0.096 0.000 2.242 294 Y HA -0.057 4.484 4.550 -0.015 0.000 0.291 294 Y C -0.414 175.360 175.900 -0.209 0.000 1.137 294 Y CA 1.218 59.220 58.100 -0.163 0.000 1.181 294 Y CB -2.032 36.434 38.460 0.011 0.000 0.989 294 Y HN 0.287 nan 8.280 nan 0.000 0.527 295 P HA -0.139 nan 4.420 nan 0.000 0.222 295 P C 1.095 178.301 177.300 -0.156 0.000 1.147 295 P CA 1.624 64.617 63.100 -0.178 0.000 0.790 295 P CB 0.026 31.458 31.700 -0.447 0.000 0.780 296 Q N -0.929 118.773 119.800 -0.163 0.000 2.062 296 Q HA -0.006 4.325 4.340 -0.015 0.000 0.196 296 Q C 2.143 178.032 176.000 -0.186 0.000 0.967 296 Q CA 0.960 56.674 55.803 -0.148 0.000 0.832 296 Q CB -0.642 28.023 28.738 -0.120 0.000 0.899 296 Q HN 0.262 nan 8.270 nan 0.000 0.442 297 L N 1.007 122.037 121.223 -0.321 0.000 2.081 297 L HA -0.246 4.085 4.340 -0.015 0.000 0.212 297 L C 2.147 178.735 176.870 -0.470 0.000 1.080 297 L CA 1.385 55.925 54.840 -0.501 0.000 0.754 297 L CB -0.516 40.914 42.059 -1.048 0.000 0.893 297 L HN 0.320 nan 8.230 nan 0.000 0.433 298 E N -0.176 119.803 120.200 -0.369 0.000 2.047 298 E HA -0.243 4.097 4.350 -0.015 0.000 0.191 298 E C 2.204 178.836 176.600 0.052 0.000 0.987 298 E CA 1.027 57.429 56.400 0.003 0.000 0.799 298 E CB -0.146 29.618 29.700 0.107 0.000 0.752 298 E HN 0.400 nan 8.360 nan 0.000 0.449 299 R N 1.392 121.889 120.500 -0.006 0.000 2.082 299 R HA -0.180 4.151 4.340 -0.015 0.000 0.234 299 R C 2.354 178.687 176.300 0.055 0.000 1.136 299 R CA 1.713 57.824 56.100 0.019 0.000 0.935 299 R CB -0.438 29.847 30.300 -0.026 0.000 0.842 299 R HN 0.134 nan 8.270 nan 0.000 0.430 300 A N 0.427 123.258 122.820 0.019 0.000 1.873 300 A HA -0.245 4.066 4.320 -0.015 0.000 0.218 300 A C 2.344 180.040 177.584 0.186 0.000 1.193 300 A CA 2.225 54.294 52.037 0.053 0.000 0.629 300 A CB -1.206 17.775 19.000 -0.032 0.000 0.826 300 A HN 0.578 nan 8.150 nan 0.000 0.447 301 S N -1.065 114.767 115.700 0.220 0.000 2.400 301 S HA -0.210 4.250 4.470 -0.015 0.000 0.232 301 S C 2.195 177.046 174.600 0.419 0.000 1.025 301 S CA 1.667 60.105 58.200 0.398 0.000 0.993 301 S CB -0.368 63.056 63.200 0.373 0.000 0.808 301 S HN 0.613 nan 8.310 nan 0.000 0.478 302 R N 0.235 120.892 120.500 0.261 0.000 2.075 302 R HA 0.037 4.368 4.340 -0.015 0.000 0.226 302 R C 2.042 178.479 176.300 0.228 0.000 1.114 302 R CA 0.996 57.227 56.100 0.219 0.000 0.972 302 R CB -0.102 30.277 30.300 0.132 0.000 0.869 302 R HN 0.190 nan 8.270 nan 0.000 0.437 303 K N 0.658 121.174 120.400 0.192 0.000 2.147 303 K HA -0.115 4.196 4.320 -0.015 0.000 0.205 303 K C 1.980 178.635 176.600 0.090 0.000 1.049 303 K CA 1.187 57.580 56.287 0.176 0.000 0.936 303 K CB -0.187 32.450 32.500 0.229 0.000 0.722 303 K HN 0.355 nan 8.250 nan 0.000 0.446 304 I N -0.394 120.253 120.570 0.129 0.000 2.500 304 I HA -0.171 3.990 4.170 -0.015 0.000 0.252 304 I C 2.165 178.186 176.117 -0.159 0.000 1.142 304 I CA 0.433 61.682 61.300 -0.084 0.000 1.451 304 I CB -0.183 37.803 38.000 -0.024 0.000 1.093 304 I HN -0.069 nan 8.210 nan 0.000 0.430 305 F N 2.283 122.165 119.950 -0.114 0.000 2.102 305 F HA -0.213 4.305 4.527 -0.015 0.000 0.298 305 F C 2.401 178.154 175.800 -0.078 0.000 1.105 305 F CA 1.782 59.733 58.000 -0.081 0.000 1.239 305 F CB -0.119 38.940 39.000 0.098 0.000 0.991 305 F HN 0.020 nan 8.300 nan 0.000 0.474 306 E N -0.685 119.607 120.200 0.154 0.000 2.204 306 E HA -0.231 4.110 4.350 -0.015 0.000 0.195 306 E C 2.012 178.551 176.600 -0.101 0.000 0.990 306 E CA 1.265 57.694 56.400 0.049 0.000 0.821 306 E CB -0.494 29.270 29.700 0.106 0.000 0.750 306 E HN 0.546 nan 8.360 nan 0.000 0.477 307 F N 1.511 121.250 119.950 -0.351 0.000 2.128 307 F HA -0.085 4.433 4.527 -0.016 0.000 0.295 307 F C 1.853 177.466 175.800 -0.312 0.000 1.100 307 F CA 1.086 58.799 58.000 -0.478 0.000 1.260 307 F CB -0.188 38.202 39.000 -1.018 0.000 1.009 307 F HN -0.121 nan 8.300 nan 0.000 0.476 308 L N 0.587 121.530 121.223 -0.466 0.000 2.083 308 L HA -0.209 4.122 4.340 -0.015 0.000 0.209 308 L C 2.508 179.162 176.870 -0.360 0.000 1.083 308 L CA 2.034 56.627 54.840 -0.412 0.000 0.752 308 L CB -0.902 40.952 42.059 -0.342 0.000 0.899 308 L HN 0.378 nan 8.230 nan 0.000 0.433 309 E N 0.839 120.799 120.200 -0.399 0.000 2.122 309 E HA -0.207 4.133 4.350 -0.015 0.000 0.190 309 E C 2.061 178.508 176.600 -0.256 0.000 0.977 309 E CA 0.588 56.801 56.400 -0.311 0.000 0.820 309 E CB -0.280 29.247 29.700 -0.289 0.000 0.770 309 E HN 0.539 nan 8.360 nan 0.000 0.462 310 R N 0.866 121.215 120.500 -0.252 0.000 2.280 310 R HA 0.012 4.342 4.340 -0.015 0.000 0.207 310 R C 1.242 177.366 176.300 -0.293 0.000 1.043 310 R CA 1.135 57.111 56.100 -0.207 0.000 1.006 310 R CB -0.004 30.213 30.300 -0.138 0.000 0.885 310 R HN 0.018 nan 8.270 nan 0.000 0.467 311 E N 1.213 121.154 120.200 -0.433 0.000 2.444 311 E HA 0.074 4.415 4.350 -0.015 0.000 0.191 311 E C -0.741 175.458 176.600 -0.669 0.000 1.041 311 E CA -0.037 56.045 56.400 -0.529 0.000 0.883 311 E CB -0.173 29.116 29.700 -0.684 0.000 1.024 311 E HN 0.501 nan 8.360 nan 0.000 0.470 312 N N -0.912 117.504 118.700 -0.474 0.000 2.754 312 N HA -0.220 4.510 4.740 -0.015 0.000 0.248 312 N C -0.333 174.886 175.510 -0.484 0.000 1.093 312 N CA 0.382 53.180 53.050 -0.420 0.000 0.699 312 N CB -1.224 37.036 38.487 -0.378 0.000 1.016 312 N HN 0.122 nan 8.380 nan 0.000 0.552 313 F N 0.153 119.990 119.950 -0.187 0.000 2.695 313 F HA 0.362 4.880 4.527 -0.016 0.000 0.303 313 F C 0.997 176.724 175.800 -0.122 0.000 1.091 313 F CA -0.033 57.882 58.000 -0.142 0.000 1.300 313 F CB 0.162 39.060 39.000 -0.171 0.000 1.071 313 F HN 0.079 nan 8.300 nan 0.000 0.578 314 M N 0.669 120.251 119.600 -0.030 0.000 3.299 314 M HA -0.179 4.292 4.480 -0.015 0.000 0.169 314 M C -2.632 173.636 176.300 -0.053 0.000 1.347 314 M CA -0.237 55.034 55.300 -0.049 0.000 0.856 314 M CB -1.541 31.057 32.600 -0.005 0.000 1.266 314 M HN -0.165 nan 8.290 nan 0.000 0.639 315 P HA 0.223 nan 4.420 nan 0.000 0.275 315 P C 0.294 177.608 177.300 0.023 0.000 1.228 315 P CA -0.187 62.783 63.100 -0.216 0.000 0.786 315 P CB 0.835 32.005 31.700 -0.884 0.000 0.927 316 L N 1.530 122.855 121.223 0.169 0.000 2.296 316 L HA 0.276 4.607 4.340 -0.015 0.000 0.193 316 L C 0.989 178.064 176.870 0.342 0.000 1.123 316 L CA 0.749 55.715 54.840 0.210 0.000 0.805 316 L CB -0.142 41.994 42.059 0.128 0.000 1.004 316 L HN 0.328 nan 8.230 nan 0.000 0.478 317 R N -0.699 119.988 120.500 0.311 0.000 2.740 317 R HA 0.417 4.747 4.340 -0.015 0.000 0.273 317 R C -1.007 175.446 176.300 0.254 0.000 0.998 317 R CA -0.427 55.811 56.100 0.230 0.000 0.900 317 R CB 2.301 32.641 30.300 0.066 0.000 1.223 317 R HN 0.195 nan 8.270 nan 0.000 0.466 318 S N 0.342 116.117 115.700 0.125 0.000 2.704 318 S HA 0.961 5.422 4.470 -0.015 0.000 0.305 318 S C -0.577 173.964 174.600 -0.099 0.000 1.107 318 S CA -0.525 57.744 58.200 0.115 0.000 0.993 318 S CB 2.284 65.661 63.200 0.296 0.000 1.110 318 S HN 0.816 nan 8.310 nan 0.000 0.534 319 A N 0.319 123.018 122.820 -0.201 0.000 2.540 319 A HA 0.786 5.097 4.320 -0.015 0.000 0.291 319 A C -1.694 175.780 177.584 -0.184 0.000 1.083 319 A CA -0.869 50.996 52.037 -0.288 0.000 0.650 319 A CB 0.600 19.448 19.000 -0.253 0.000 1.292 319 A HN 1.907 nan 8.150 nan 0.000 0.435 320 F N -1.356 118.558 119.950 -0.061 0.000 2.665 320 F HA 0.880 5.398 4.527 -0.015 0.000 0.308 320 F C -1.031 174.779 175.800 0.016 0.000 1.112 320 F CA -0.990 56.995 58.000 -0.025 0.000 0.972 320 F CB 1.462 40.462 39.000 0.001 0.000 1.295 320 F HN 0.589 nan 8.300 nan 0.000 0.440 321 K N 1.861 122.452 120.400 0.318 0.000 2.469 321 K HA 0.890 5.201 4.320 -0.015 0.000 0.254 321 K C -1.788 174.951 176.600 0.232 0.000 0.939 321 K CA -0.675 55.748 56.287 0.227 0.000 0.812 321 K CB 2.351 34.875 32.500 0.041 0.000 1.301 321 K HN 1.200 nan 8.250 nan 0.000 0.433 322 A N 1.634 124.558 122.820 0.174 0.000 2.401 322 A HA 0.774 5.085 4.320 -0.015 0.000 0.310 322 A C -0.959 176.704 177.584 0.132 0.000 1.075 322 A CA -0.489 51.602 52.037 0.090 0.000 0.746 322 A CB 1.378 20.332 19.000 -0.078 0.000 1.277 322 A HN 0.630 nan 8.150 nan 0.000 0.425 323 S N -0.359 115.408 115.700 0.112 0.000 2.740 323 S HA 0.406 4.867 4.470 -0.015 0.000 0.300 323 S C 0.421 175.037 174.600 0.027 0.000 1.147 323 S CA -0.608 57.654 58.200 0.103 0.000 0.871 323 S CB 1.325 64.633 63.200 0.181 0.000 1.173 323 S HN 0.699 nan 8.310 nan 0.000 0.510 324 E N 1.366 121.573 120.200 0.013 0.000 2.150 324 E HA -0.142 4.199 4.350 -0.015 0.000 0.193 324 E C 1.469 177.999 176.600 -0.117 0.000 0.985 324 E CA 1.453 57.832 56.400 -0.035 0.000 0.814 324 E CB -0.078 29.608 29.700 -0.023 0.000 0.752 324 E HN 0.709 nan 8.360 nan 0.000 0.466 325 E N -0.373 119.745 120.200 -0.136 0.000 2.022 325 E HA 0.049 4.390 4.350 -0.015 0.000 0.193 325 E C 0.461 176.693 176.600 -0.612 0.000 0.969 325 E CA 0.617 56.778 56.400 -0.399 0.000 0.834 325 E CB -0.259 29.291 29.700 -0.250 0.000 0.798 325 E HN 0.005 nan 8.360 nan 0.000 0.467 326 F N -0.465 119.433 119.950 -0.087 0.000 2.661 326 F HA 0.570 5.088 4.527 -0.016 0.000 0.347 326 F C -0.376 175.232 175.800 -0.321 0.000 1.086 326 F CA -1.399 56.440 58.000 -0.268 0.000 1.016 326 F CB 1.406 40.151 39.000 -0.426 0.000 1.368 326 F HN 0.100 nan 8.300 nan 0.000 0.505 327 C N 0.433 119.456 119.300 -0.461 0.000 2.561 327 C HA 0.723 5.174 4.460 -0.015 0.000 0.319 327 C C -1.409 173.208 174.990 -0.622 0.000 1.198 327 C CA -0.998 57.711 59.018 -0.515 0.000 1.665 327 C CB 0.820 28.007 27.740 -0.921 0.000 2.258 327 C HN 0.557 nan 8.230 nan 0.000 0.493 328 Y N 1.740 121.961 120.300 -0.132 0.000 2.406 328 Y HA 0.635 5.176 4.550 -0.015 0.000 0.340 328 Y C -0.184 175.761 175.900 0.076 0.000 0.975 328 Y CA -0.928 57.171 58.100 -0.003 0.000 1.056 328 Y CB 0.771 39.222 38.460 -0.015 0.000 1.210 328 Y HN 0.368 nan 8.280 nan 0.000 0.448 329 L N 5.226 126.596 121.223 0.245 0.000 2.287 329 L HA 0.548 4.879 4.340 -0.015 0.000 0.287 329 L C -0.971 175.696 176.870 -0.338 0.000 1.022 329 L CA -0.639 54.203 54.840 0.004 0.000 0.814 329 L CB 0.970 43.108 42.059 0.131 0.000 1.217 329 L HN 0.494 nan 8.230 nan 0.000 0.420 330 L N 3.979 124.875 121.223 -0.545 0.000 2.317 330 L HA 0.605 4.936 4.340 -0.015 0.000 0.281 330 L C -0.789 175.522 176.870 -0.932 0.000 1.024 330 L CA -0.179 54.324 54.840 -0.561 0.000 0.810 330 L CB 1.246 43.142 42.059 -0.272 0.000 1.240 330 L HN 0.279 nan 8.230 nan 0.000 0.427 331 F N 0.334 120.073 119.950 -0.351 0.000 2.599 331 F HA 0.594 5.112 4.527 -0.016 0.000 0.311 331 F C -0.183 175.337 175.800 -0.466 0.000 1.076 331 F CA -0.833 56.908 58.000 -0.431 0.000 0.937 331 F CB 2.043 40.622 39.000 -0.702 0.000 1.282 331 F HN 0.384 nan 8.300 nan 0.000 0.460 332 E N 1.213 121.404 120.200 -0.015 0.000 2.292 332 E HA 0.713 5.054 4.350 -0.015 0.000 0.272 332 E C -1.881 174.755 176.600 0.061 0.000 0.881 332 E CA -0.403 55.998 56.400 0.002 0.000 0.754 332 E CB 1.843 31.565 29.700 0.037 0.000 1.201 332 E HN 0.764 nan 8.360 nan 0.000 0.425 333 C N 2.505 121.856 119.300 0.085 0.000 2.971 333 C HA 0.314 4.764 4.460 -0.015 0.000 0.310 333 C C 1.031 176.079 174.990 0.096 0.000 1.285 333 C CA -0.582 58.493 59.018 0.095 0.000 1.593 333 C CB 1.947 29.767 27.740 0.133 0.000 2.076 333 C HN 0.865 nan 8.230 nan 0.000 0.472 334 Q N 0.378 120.229 119.800 0.086 0.000 2.398 334 Q HA 0.164 4.495 4.340 -0.015 0.000 0.204 334 Q C -0.130 175.925 176.000 0.093 0.000 0.932 334 Q CA 0.831 56.681 55.803 0.077 0.000 0.916 334 Q CB 0.255 29.028 28.738 0.057 0.000 1.024 334 Q HN 0.551 nan 8.270 nan 0.000 0.504 335 I N 1.437 122.086 120.570 0.132 0.000 2.330 335 I HA 0.143 4.304 4.170 -0.015 0.000 0.286 335 I C 0.768 176.989 176.117 0.175 0.000 1.025 335 I CA -0.086 61.315 61.300 0.168 0.000 1.197 335 I CB 1.346 39.493 38.000 0.244 0.000 1.358 335 I HN 0.006 nan 8.210 nan 0.000 0.467 336 K N 3.501 123.974 120.400 0.121 0.000 2.228 336 K HA 0.037 4.348 4.320 -0.015 0.000 0.202 336 K C 0.524 177.176 176.600 0.087 0.000 1.051 336 K CA 0.770 57.107 56.287 0.084 0.000 0.960 336 K CB 0.683 33.225 32.500 0.071 0.000 0.743 336 K HN 0.611 nan 8.250 nan 0.000 0.458 337 E N 0.006 120.289 120.200 0.138 0.000 2.390 337 E HA 0.418 4.758 4.350 -0.015 0.000 0.280 337 E C -1.904 174.799 176.600 0.173 0.000 0.992 337 E CA -0.572 55.926 56.400 0.163 0.000 0.790 337 E CB 1.797 31.558 29.700 0.102 0.000 1.248 337 E HN -0.008 nan 8.360 nan 0.000 0.447 338 I N 1.649 122.329 120.570 0.183 0.000 3.074 338 I HA 0.431 4.592 4.170 -0.015 0.000 0.310 338 I C -0.313 175.858 176.117 0.089 0.000 1.153 338 I CA -0.654 60.707 61.300 0.102 0.000 0.993 338 I CB 2.059 40.074 38.000 0.026 0.000 1.237 338 I HN 0.803 nan 8.210 nan 0.000 0.443 339 S N 4.121 119.856 115.700 0.058 0.000 2.587 339 S HA 0.172 4.633 4.470 -0.015 0.000 0.260 339 S C 0.838 175.492 174.600 0.090 0.000 1.353 339 S CA -0.109 58.125 58.200 0.056 0.000 0.995 339 S CB 1.352 64.566 63.200 0.024 0.000 0.912 339 S HN 0.797 nan 8.310 nan 0.000 0.568 340 R N 0.403 120.955 120.500 0.088 0.000 2.062 340 R HA 0.105 4.436 4.340 -0.015 0.000 0.226 340 R C 0.591 177.001 176.300 0.182 0.000 1.125 340 R CA 1.129 57.304 56.100 0.125 0.000 0.966 340 R CB -0.873 29.491 30.300 0.106 0.000 0.861 340 R HN 0.767 nan 8.270 nan 0.000 0.433 341 V N 0.210 120.184 119.914 0.101 0.000 2.715 341 V HA 0.392 4.503 4.120 -0.015 0.000 0.299 341 V C -0.244 175.976 176.094 0.210 0.000 1.054 341 V CA -0.640 61.703 62.300 0.073 0.000 1.077 341 V CB 0.492 32.204 31.823 -0.185 0.000 0.972 341 V HN 0.246 nan 8.190 nan 0.000 0.484 342 F N 1.642 121.685 119.950 0.155 0.000 2.645 342 F HA 0.826 5.344 4.527 -0.015 0.000 0.310 342 F C -0.451 175.527 175.800 0.296 0.000 1.102 342 F CA -1.631 56.471 58.000 0.170 0.000 0.952 342 F CB 1.739 40.788 39.000 0.081 0.000 1.326 342 F HN 0.729 nan 8.300 nan 0.000 0.456 343 R N 1.907 122.620 120.500 0.355 0.000 2.265 343 R HA 0.609 4.940 4.340 -0.015 0.000 0.319 343 R C -0.901 175.621 176.300 0.371 0.000 1.006 343 R CA -0.809 55.461 56.100 0.284 0.000 0.880 343 R CB 1.804 32.286 30.300 0.303 0.000 1.077 343 R HN 0.939 nan 8.270 nan 0.000 0.454 344 R N 3.867 124.509 120.500 0.237 0.000 2.346 344 R HA 0.258 4.589 4.340 -0.015 0.000 0.311 344 R C -0.544 175.849 176.300 0.155 0.000 0.983 344 R CA -0.578 55.677 56.100 0.259 0.000 0.880 344 R CB 1.356 31.780 30.300 0.206 0.000 1.100 344 R HN 0.782 nan 8.270 nan 0.000 0.453 345 M N 4.356 123.884 119.600 -0.120 0.000 2.146 345 M HA 0.308 4.779 4.480 -0.015 0.000 0.352 345 M C -0.275 175.572 176.300 -0.754 0.000 1.343 345 M CA 0.077 54.916 55.300 -0.768 0.000 1.115 345 M CB 0.984 33.143 32.600 -0.735 0.000 1.657 345 M HN 0.867 nan 8.290 nan 0.000 0.471 346 G N 4.977 113.086 108.800 -1.152 0.000 2.613 346 G HA2 0.697 4.648 3.960 -0.015 0.000 0.303 346 G HA3 0.697 4.648 3.960 -0.015 0.000 0.303 346 G C -2.931 171.436 174.900 -0.888 0.000 1.312 346 G CA -1.254 42.886 45.100 -1.599 0.000 1.036 346 G HN 0.514 nan 8.290 nan 0.000 0.513 347 P HA 0.064 nan 4.420 nan 0.000 0.271 347 P C -0.532 176.672 177.300 -0.159 0.000 1.244 347 P CA -0.064 62.840 63.100 -0.326 0.000 0.793 347 P CB 0.732 32.291 31.700 -0.234 0.000 0.984 348 Q N -0.303 119.429 119.800 -0.114 0.000 2.354 348 Q HA 0.100 4.431 4.340 -0.015 0.000 0.244 348 Q C 1.296 177.324 176.000 0.046 0.000 0.969 348 Q CA -0.179 55.590 55.803 -0.057 0.000 0.885 348 Q CB 0.188 28.836 28.738 -0.149 0.000 1.241 348 Q HN 0.486 nan 8.270 nan 0.000 0.461 349 F N 1.177 121.178 119.950 0.085 0.000 2.202 349 F HA -0.186 4.332 4.527 -0.016 0.000 0.301 349 F C 1.541 177.426 175.800 0.142 0.000 1.082 349 F CA 1.401 59.507 58.000 0.177 0.000 1.313 349 F CB -0.208 38.816 39.000 0.040 0.000 1.024 349 F HN 0.546 nan 8.300 nan 0.000 0.495 350 E N 0.142 119.933 120.200 -0.681 0.000 2.481 350 E HA -0.103 4.238 4.350 -0.015 0.000 0.195 350 E C -0.017 176.482 176.600 -0.167 0.000 1.047 350 E CA 0.525 56.680 56.400 -0.409 0.000 0.867 350 E CB -0.804 28.538 29.700 -0.597 0.000 0.858 350 E HN 0.431 nan 8.360 nan 0.000 0.513 351 D N 2.496 122.819 120.400 -0.128 0.000 2.713 351 D HA -0.012 4.619 4.640 -0.015 0.000 0.229 351 D C 1.047 177.322 176.300 -0.041 0.000 1.136 351 D CA -0.100 53.850 54.000 -0.084 0.000 1.010 351 D CB 0.048 40.791 40.800 -0.095 0.000 1.084 351 D HN 0.230 nan 8.370 nan 0.000 0.495 352 E N 1.693 121.881 120.200 -0.019 0.000 2.164 352 E HA -0.349 3.992 4.350 -0.015 0.000 0.206 352 E C 1.707 178.292 176.600 -0.026 0.000 1.032 352 E CA 1.207 57.605 56.400 -0.003 0.000 0.832 352 E CB 0.248 29.952 29.700 0.006 0.000 0.742 352 E HN 0.284 nan 8.360 nan 0.000 0.460 353 R N 0.519 120.999 120.500 -0.032 0.000 2.082 353 R HA -0.124 4.207 4.340 -0.015 0.000 0.228 353 R C 2.214 178.488 176.300 -0.043 0.000 1.140 353 R CA 2.248 58.327 56.100 -0.035 0.000 0.920 353 R CB -0.275 30.005 30.300 -0.034 0.000 0.828 353 R HN 0.232 nan 8.270 nan 0.000 0.430 354 N N -0.019 118.651 118.700 -0.050 0.000 2.166 354 N HA -0.148 4.583 4.740 -0.015 0.000 0.186 354 N C 1.837 177.311 175.510 -0.061 0.000 1.019 354 N CA 1.572 54.589 53.050 -0.054 0.000 0.856 354 N CB -0.216 38.225 38.487 -0.076 0.000 0.993 354 N HN 0.094 nan 8.380 nan 0.000 0.426 355 V N 1.959 121.820 119.914 -0.088 0.000 2.252 355 V HA -0.266 3.845 4.120 -0.015 0.000 0.249 355 V C 2.578 178.569 176.094 -0.171 0.000 1.056 355 V CA 1.678 63.879 62.300 -0.165 0.000 1.022 355 V CB -0.525 31.215 31.823 -0.138 0.000 0.641 355 V HN 0.331 nan 8.190 nan 0.000 0.445 356 K N 0.041 120.371 120.400 -0.117 0.000 2.020 356 K HA -0.264 4.046 4.320 -0.015 0.000 0.212 356 K C 2.263 178.810 176.600 -0.088 0.000 1.050 356 K CA 1.968 58.191 56.287 -0.108 0.000 0.929 356 K CB -0.183 32.278 32.500 -0.066 0.000 0.714 356 K HN 0.436 nan 8.250 nan 0.000 0.443 357 K N -0.154 120.217 120.400 -0.050 0.000 2.001 357 K HA -0.208 4.103 4.320 -0.015 0.000 0.214 357 K C 2.091 178.683 176.600 -0.014 0.000 1.050 357 K CA 1.909 58.179 56.287 -0.028 0.000 0.934 357 K CB -0.483 32.013 32.500 -0.007 0.000 0.718 357 K HN 0.134 nan 8.250 nan 0.000 0.443 358 F N 1.971 121.823 119.950 -0.165 0.000 2.115 358 F HA -0.203 4.315 4.527 -0.015 0.000 0.300 358 F C 1.779 177.456 175.800 -0.206 0.000 1.092 358 F CA 1.466 59.358 58.000 -0.179 0.000 1.245 358 F CB -0.151 38.719 39.000 -0.217 0.000 0.995 358 F HN -0.048 nan 8.300 nan 0.000 0.481 359 L N -0.321 120.782 121.223 -0.200 0.000 2.478 359 L HA -0.077 4.253 4.340 -0.015 0.000 0.223 359 L C 2.375 179.114 176.870 -0.218 0.000 1.140 359 L CA 0.962 55.622 54.840 -0.301 0.000 0.842 359 L CB -0.799 41.047 42.059 -0.355 0.000 0.953 359 L HN 0.274 nan 8.230 nan 0.000 0.452 360 S N -1.125 114.476 115.700 -0.164 0.000 2.522 360 S HA 0.009 4.469 4.470 -0.015 0.000 0.227 360 S C 1.157 175.685 174.600 -0.121 0.000 0.986 360 S CA -0.091 58.038 58.200 -0.119 0.000 0.929 360 S CB -0.068 63.082 63.200 -0.083 0.000 0.769 360 S HN 0.202 nan 8.310 nan 0.000 0.529 361 R N 3.892 124.291 120.500 -0.168 0.000 2.490 361 R HA 0.174 4.504 4.340 -0.015 0.000 0.280 361 R C -0.120 176.096 176.300 -0.140 0.000 1.077 361 R CA -0.098 55.909 56.100 -0.155 0.000 1.065 361 R CB 0.152 30.326 30.300 -0.210 0.000 1.003 361 R HN 0.632 nan 8.270 nan 0.000 0.470 362 N N 3.962 122.603 118.700 -0.099 0.000 2.602 362 N HA 0.100 4.831 4.740 -0.015 0.000 0.238 362 N C -0.472 174.990 175.510 -0.080 0.000 1.084 362 N CA -0.223 52.778 53.050 -0.082 0.000 0.952 362 N CB 0.859 39.309 38.487 -0.062 0.000 1.244 362 N HN 0.310 nan 8.380 nan 0.000 0.512 363 R N 0.745 121.195 120.500 -0.084 0.000 2.606 363 R HA 0.583 4.914 4.340 -0.015 0.000 0.249 363 R C 0.835 177.094 176.300 -0.068 0.000 1.127 363 R CA -0.688 55.374 56.100 -0.062 0.000 1.133 363 R CB 0.648 30.918 30.300 -0.049 0.000 1.243 363 R HN 0.526 nan 8.270 nan 0.000 0.558 364 A N 0.234 122.998 122.820 -0.093 0.000 2.147 364 A HA 0.132 4.443 4.320 -0.015 0.000 0.211 364 A C 0.904 178.243 177.584 -0.408 0.000 1.160 364 A CA 0.586 52.455 52.037 -0.281 0.000 0.781 364 A CB 0.080 18.829 19.000 -0.418 0.000 0.842 364 A HN 0.607 nan 8.150 nan 0.000 0.475 365 F N -0.756 119.240 119.950 0.077 0.000 2.688 365 F HA 0.361 4.879 4.527 -0.015 0.000 0.310 365 F C 0.607 176.528 175.800 0.201 0.000 1.098 365 F CA -0.233 57.852 58.000 0.143 0.000 1.228 365 F CB 0.483 39.610 39.000 0.211 0.000 1.042 365 F HN 0.168 nan 8.300 nan 0.000 0.557 366 R N 2.239 122.903 120.500 0.272 0.000 1.884 366 R HA -0.121 4.210 4.340 -0.015 0.000 0.377 366 R C -2.897 173.618 176.300 0.358 0.000 1.211 366 R CA -0.376 55.875 56.100 0.252 0.000 1.026 366 R CB -0.862 29.580 30.300 0.236 0.000 3.052 366 R HN 0.063 nan 8.270 nan 0.000 0.489 367 P HA 0.118 nan 4.420 nan 0.000 0.270 367 P C -0.411 177.234 177.300 0.574 0.000 1.227 367 P CA 0.197 63.517 63.100 0.366 0.000 0.788 367 P CB 0.275 32.127 31.700 0.254 0.000 0.926 368 F N -1.688 118.479 119.950 0.362 0.000 2.650 368 F HA 0.681 5.198 4.527 -0.016 0.000 0.320 368 F C -0.805 174.978 175.800 -0.027 0.000 1.091 368 F CA -1.734 56.355 58.000 0.148 0.000 0.962 368 F CB 0.625 39.636 39.000 0.019 0.000 1.363 368 F HN 0.035 nan 8.300 nan 0.000 0.482 369 I N 1.309 121.715 120.570 -0.273 0.000 2.359 369 I HA 0.410 4.571 4.170 -0.015 0.000 0.294 369 I C -0.829 175.258 176.117 -0.050 0.000 0.987 369 I CA -0.372 60.661 61.300 -0.445 0.000 1.225 369 I CB 1.738 39.316 38.000 -0.704 0.000 1.366 369 I HN 0.766 nan 8.210 nan 0.000 0.466 370 E N 6.867 127.099 120.200 0.052 0.000 2.274 370 E HA 0.223 4.564 4.350 -0.015 0.000 0.269 370 E C -1.004 175.669 176.600 0.123 0.000 0.891 370 E CA -0.607 55.825 56.400 0.054 0.000 0.784 370 E CB 0.926 30.552 29.700 -0.123 0.000 1.225 370 E HN 0.591 nan 8.360 nan 0.000 0.412 371 N N 3.455 122.182 118.700 0.044 0.000 2.688 371 N HA -0.260 4.471 4.740 -0.015 0.000 0.258 371 N C 0.652 176.229 175.510 0.111 0.000 1.016 371 N CA 1.544 54.633 53.050 0.066 0.000 0.747 371 N CB -1.133 37.402 38.487 0.080 0.000 0.895 371 N HN 1.037 nan 8.380 nan 0.000 0.543 372 G N -0.585 108.264 108.800 0.082 0.000 2.347 372 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.247 372 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.247 372 G C 0.132 175.179 174.900 0.245 0.000 1.037 372 G CA 0.943 46.177 45.100 0.223 0.000 0.622 372 G HN 0.865 nan 8.290 nan 0.000 0.521 373 R N -0.965 119.608 120.500 0.121 0.000 2.892 373 R HA 0.646 4.976 4.340 -0.015 0.000 0.265 373 R C -0.640 175.599 176.300 -0.101 0.000 1.025 373 R CA -1.212 54.887 56.100 -0.002 0.000 0.982 373 R CB 1.065 31.282 30.300 -0.137 0.000 1.185 373 R HN 0.141 nan 8.270 nan 0.000 0.484 374 W N 0.569 121.721 121.300 -0.247 0.000 2.251 374 W HA 0.308 4.959 4.660 -0.015 0.000 0.329 374 W C -0.628 175.543 176.519 -0.581 0.000 1.234 374 W CA 0.262 57.459 57.345 -0.247 0.000 1.228 374 W CB 0.729 30.088 29.460 -0.169 0.000 1.135 374 W HN 0.456 nan 8.180 nan 0.000 0.576 375 W N 1.071 122.248 121.300 -0.205 0.000 3.029 375 W HA 0.713 5.364 4.660 -0.016 0.000 0.339 375 W C -0.626 175.716 176.519 -0.296 0.000 1.198 375 W CA -1.154 55.934 57.345 -0.427 0.000 1.148 375 W CB 1.127 29.967 29.460 -1.033 0.000 1.451 375 W HN 0.420 nan 8.180 nan 0.000 0.564 376 A N 1.127 124.013 122.820 0.109 0.000 2.515 376 A HA 0.843 5.154 4.320 -0.015 0.000 0.298 376 A C -2.041 175.527 177.584 -0.027 0.000 1.059 376 A CA -0.794 51.262 52.037 0.032 0.000 0.698 376 A CB 0.866 19.841 19.000 -0.042 0.000 1.289 376 A HN 0.520 nan 8.150 nan 0.000 0.404 377 F N 1.030 121.074 119.950 0.157 0.000 2.405 377 F HA 0.522 5.040 4.527 -0.016 0.000 0.355 377 F C 0.665 176.405 175.800 -0.101 0.000 1.121 377 F CA -0.024 57.988 58.000 0.020 0.000 1.112 377 F CB 1.586 40.613 39.000 0.045 0.000 1.126 377 F HN 0.691 nan 8.300 nan 0.000 0.481 378 E N 2.350 122.392 120.200 -0.263 0.000 2.281 378 E HA 0.541 4.882 4.350 -0.015 0.000 0.262 378 E C -0.817 175.618 176.600 -0.275 0.000 0.933 378 E CA -0.741 55.429 56.400 -0.383 0.000 0.809 378 E CB 1.240 30.500 29.700 -0.733 0.000 1.242 378 E HN 0.293 nan 8.360 nan 0.000 0.418 379 M N 1.209 120.832 119.600 0.038 0.000 2.472 379 M HA 0.474 4.945 4.480 -0.015 0.000 0.331 379 M C -0.124 176.380 176.300 0.339 0.000 1.170 379 M CA -0.404 55.009 55.300 0.190 0.000 1.009 379 M CB 1.288 33.972 32.600 0.139 0.000 1.672 379 M HN 0.370 nan 8.290 nan 0.000 0.453 380 R N 0.787 121.454 120.500 0.279 0.000 2.528 380 R HA 0.297 4.628 4.340 -0.015 0.000 0.271 380 R C 1.002 177.252 176.300 -0.082 0.000 1.056 380 R CA -0.726 55.412 56.100 0.064 0.000 1.117 380 R CB 1.218 31.500 30.300 -0.028 0.000 1.085 380 R HN 0.442 nan 8.270 nan 0.000 0.530 381 K N 1.051 121.239 120.400 -0.353 0.000 2.228 381 K HA 0.051 4.361 4.320 -0.015 0.000 0.202 381 K C 0.204 176.700 176.600 -0.174 0.000 1.051 381 K CA 1.108 57.216 56.287 -0.298 0.000 0.960 381 K CB 0.162 32.433 32.500 -0.382 0.000 0.743 381 K HN 0.355 nan 8.250 nan 0.000 0.458 382 F N -2.098 117.931 119.950 0.132 0.000 2.643 382 F HA 0.378 4.895 4.527 -0.015 0.000 0.314 382 F C 0.591 176.497 175.800 0.177 0.000 1.096 382 F CA -1.255 56.831 58.000 0.143 0.000 0.953 382 F CB 0.899 39.998 39.000 0.164 0.000 1.345 382 F HN -0.188 nan 8.300 nan 0.000 0.468 383 T N -3.125 111.707 114.554 0.463 0.000 3.087 383 T HA 0.343 4.684 4.350 -0.015 0.000 0.283 383 T C 0.004 174.940 174.700 0.394 0.000 0.956 383 T CA 0.529 62.862 62.100 0.388 0.000 0.894 383 T CB -0.568 68.432 68.868 0.219 0.000 1.160 383 T HN 1.082 nan 8.240 nan 0.000 0.532 384 T N -1.175 113.512 114.554 0.221 0.000 2.906 384 T HA 0.609 4.950 4.350 -0.015 0.000 0.295 384 T C -2.551 171.706 174.700 -0.740 0.000 1.061 384 T CA -1.795 60.236 62.100 -0.114 0.000 1.000 384 T CB 2.264 71.064 68.868 -0.113 0.000 1.103 384 T HN -0.327 nan 8.240 nan 0.000 0.486 385 P HA -0.121 nan 4.420 nan 0.000 0.213 385 P C 1.224 177.887 177.300 -1.061 0.000 1.170 385 P CA 1.342 63.549 63.100 -1.488 0.000 0.902 385 P CB 0.090 31.299 31.700 -0.818 0.000 0.789 386 E N -0.277 119.297 120.200 -1.043 0.000 2.049 386 E HA -0.246 4.095 4.350 -0.015 0.000 0.198 386 E C 2.098 178.421 176.600 -0.463 0.000 1.007 386 E CA 1.480 57.366 56.400 -0.857 0.000 0.809 386 E CB -0.762 28.574 29.700 -0.606 0.000 0.749 386 E HN 0.367 nan 8.360 nan 0.000 0.450 387 E N -0.278 119.717 120.200 -0.341 0.000 2.130 387 E HA -0.204 4.137 4.350 -0.015 0.000 0.196 387 E C 2.045 178.510 176.600 -0.225 0.000 0.998 387 E CA 1.332 57.639 56.400 -0.156 0.000 0.806 387 E CB -0.269 29.423 29.700 -0.012 0.000 0.738 387 E HN 0.342 nan 8.360 nan 0.000 0.459 388 G N -0.247 108.222 108.800 -0.551 0.000 2.395 388 G HA2 -0.181 3.769 3.960 -0.015 0.000 0.214 388 G HA3 -0.181 3.769 3.960 -0.015 0.000 0.214 388 G C 1.612 176.305 174.900 -0.345 0.000 1.177 388 G CA 0.647 45.191 45.100 -0.926 0.000 0.794 388 G HN 0.218 nan 8.290 nan 0.000 0.532 389 V N 0.879 120.647 119.914 -0.244 0.000 2.594 389 V HA -0.124 3.987 4.120 -0.015 0.000 0.253 389 V C 2.743 178.762 176.094 -0.125 0.000 1.069 389 V CA 1.776 63.974 62.300 -0.171 0.000 1.082 389 V CB -0.437 31.331 31.823 -0.092 0.000 0.680 389 V HN 0.352 nan 8.190 nan 0.000 0.469 390 R N -0.278 120.193 120.500 -0.049 0.000 2.115 390 R HA -0.144 4.187 4.340 -0.015 0.000 0.230 390 R C 2.514 178.889 176.300 0.126 0.000 1.111 390 R CA 1.678 57.873 56.100 0.159 0.000 0.976 390 R CB -0.183 30.180 30.300 0.105 0.000 0.870 390 R HN 0.504 nan 8.270 nan 0.000 0.445 391 S N -0.604 115.106 115.700 0.018 0.000 2.388 391 S HA -0.125 4.336 4.470 -0.015 0.000 0.223 391 S C 1.721 176.281 174.600 -0.067 0.000 1.034 391 S CA 0.461 58.697 58.200 0.059 0.000 0.963 391 S CB -0.356 62.965 63.200 0.202 0.000 0.827 391 S HN 0.501 nan 8.310 nan 0.000 0.481 392 Y N 2.326 122.351 120.300 -0.458 0.000 2.145 392 Y HA 0.013 4.554 4.550 -0.015 0.000 0.286 392 Y C 2.426 178.090 175.900 -0.394 0.000 1.145 392 Y CA 1.414 59.077 58.100 -0.728 0.000 1.148 392 Y CB -0.960 36.627 38.460 -1.455 0.000 0.981 392 Y HN 0.308 nan 8.280 nan 0.000 0.507 393 A N -1.204 121.334 122.820 -0.472 0.000 2.015 393 A HA -0.126 4.185 4.320 -0.015 0.000 0.219 393 A C 2.345 179.725 177.584 -0.341 0.000 1.163 393 A CA 1.820 53.500 52.037 -0.596 0.000 0.646 393 A CB -0.882 17.465 19.000 -1.089 0.000 0.806 393 A HN 0.476 nan 8.150 nan 0.000 0.448 394 S N -0.769 114.876 115.700 -0.092 0.000 2.436 394 S HA -0.077 4.384 4.470 -0.015 0.000 0.228 394 S C 2.021 176.735 174.600 0.190 0.000 1.014 394 S CA 1.651 59.940 58.200 0.148 0.000 0.950 394 S CB -0.190 63.136 63.200 0.210 0.000 0.784 394 S HN 0.902 nan 8.310 nan 0.000 0.504 395 T N -1.767 112.860 114.554 0.122 0.000 3.000 395 T HA 0.152 4.493 4.350 -0.015 0.000 0.248 395 T C 0.844 175.538 174.700 -0.010 0.000 1.034 395 T CA 0.236 62.430 62.100 0.157 0.000 1.060 395 T CB -0.266 68.722 68.868 0.199 0.000 0.983 395 T HN 0.309 nan 8.240 nan 0.000 0.482 396 H N 0.951 119.777 119.070 -0.406 0.000 2.507 396 H HA 0.313 4.860 4.556 -0.015 0.000 0.294 396 H C 1.537 176.534 175.328 -0.551 0.000 1.064 396 H CA -1.095 54.597 56.048 -0.592 0.000 1.138 396 H CB -0.458 28.698 29.762 -1.012 0.000 1.515 396 H HN 0.543 nan 8.280 nan 0.000 0.547 397 W N -0.048 121.100 121.300 -0.254 0.000 2.321 397 W HA -0.262 4.389 4.660 -0.015 0.000 0.306 397 W C 1.427 177.857 176.519 -0.149 0.000 1.217 397 W CA 1.194 58.403 57.345 -0.228 0.000 1.257 397 W CB -1.039 28.322 29.460 -0.166 0.000 1.145 397 W HN 0.386 nan 8.180 nan 0.000 0.509 398 H N 0.730 118.992 119.070 -1.347 0.000 2.543 398 H HA -0.104 4.443 4.556 -0.015 0.000 0.286 398 H C 1.186 176.209 175.328 -0.509 0.000 1.037 398 H CA 1.864 57.219 56.048 -1.155 0.000 1.250 398 H CB -0.072 28.794 29.762 -1.493 0.000 1.373 398 H HN 0.127 nan 8.280 nan 0.000 0.580 399 T N 0.161 114.499 114.554 -0.361 0.000 3.105 399 T HA 0.185 4.526 4.350 -0.015 0.000 0.253 399 T C 1.423 176.036 174.700 -0.144 0.000 1.047 399 T CA -0.328 61.648 62.100 -0.207 0.000 0.944 399 T CB -0.114 68.707 68.868 -0.078 0.000 1.016 399 T HN 0.282 nan 8.240 nan 0.000 0.544 400 L N 1.193 122.315 121.223 -0.169 0.000 2.685 400 L HA 0.472 4.803 4.340 -0.015 0.000 0.233 400 L C 1.065 177.858 176.870 -0.128 0.000 1.173 400 L CA -0.348 54.423 54.840 -0.115 0.000 0.961 400 L CB -0.470 41.504 42.059 -0.141 0.000 1.217 400 L HN 0.361 nan 8.230 nan 0.000 0.478 401 G N -0.027 108.677 108.800 -0.160 0.000 2.539 401 G HA2 -0.148 3.802 3.960 -0.015 0.000 0.686 401 G HA3 -0.148 3.802 3.960 -0.015 0.000 0.686 401 G C 0.115 174.916 174.900 -0.164 0.000 1.258 401 G CA -0.626 44.387 45.100 -0.146 0.000 0.846 401 G HN -0.118 nan 8.290 nan 0.000 0.647 402 K N 0.039 120.354 120.400 -0.141 0.000 2.002 402 K HA -0.066 4.244 4.320 -0.015 0.000 0.209 402 K C 2.239 178.815 176.600 -0.040 0.000 1.048 402 K CA 1.942 58.161 56.287 -0.113 0.000 0.930 402 K CB -0.315 32.137 32.500 -0.080 0.000 0.714 402 K HN 0.519 nan 8.250 nan 0.000 0.438 403 N N 0.186 118.868 118.700 -0.030 0.000 2.176 403 N HA -0.099 4.632 4.740 -0.015 0.000 0.187 403 N C 2.064 177.589 175.510 0.025 0.000 1.043 403 N CA 0.937 53.990 53.050 0.005 0.000 0.851 403 N CB -0.656 37.831 38.487 -0.001 0.000 1.018 403 N HN -0.104 nan 8.380 nan 0.000 0.436 404 V N 1.702 121.619 119.914 0.005 0.000 2.278 404 V HA -0.231 3.880 4.120 -0.015 0.000 0.251 404 V C 2.478 178.515 176.094 -0.096 0.000 1.062 404 V CA 2.256 64.554 62.300 -0.004 0.000 1.038 404 V CB -1.366 30.421 31.823 -0.061 0.000 0.646 404 V HN 0.420 nan 8.190 nan 0.000 0.447 405 G N -1.163 107.599 108.800 -0.063 0.000 2.450 405 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.220 405 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.220 405 G C 1.457 176.504 174.900 0.246 0.000 1.130 405 G CA 0.910 46.032 45.100 0.037 0.000 0.760 405 G HN 0.604 nan 8.290 nan 0.000 0.557 406 E N -0.204 120.094 120.200 0.163 0.000 2.299 406 E HA 0.017 4.358 4.350 -0.015 0.000 0.193 406 E C 2.421 179.033 176.600 0.019 0.000 0.998 406 E CA 0.558 57.030 56.400 0.120 0.000 0.851 406 E CB 0.110 29.876 29.700 0.110 0.000 0.795 406 E HN 0.409 nan 8.360 nan 0.000 0.492 407 S N 0.058 115.797 115.700 0.065 0.000 2.478 407 S HA 0.070 4.530 4.470 -0.015 0.000 0.222 407 S C 1.763 176.447 174.600 0.140 0.000 1.008 407 S CA 0.100 58.382 58.200 0.138 0.000 0.928 407 S CB 0.130 63.497 63.200 0.278 0.000 0.781 407 S HN 0.160 nan 8.310 nan 0.000 0.518 408 I N 1.154 121.719 120.570 -0.008 0.000 2.584 408 I HA 0.038 4.198 4.170 -0.015 0.000 0.255 408 I C 2.667 178.771 176.117 -0.022 0.000 1.145 408 I CA 0.542 61.803 61.300 -0.066 0.000 1.462 408 I CB -0.286 37.515 38.000 -0.332 0.000 1.102 408 I HN 0.264 nan 8.210 nan 0.000 0.433 409 R N 2.041 122.438 120.500 -0.172 0.000 2.148 409 R HA -0.180 4.151 4.340 -0.015 0.000 0.227 409 R C 1.749 177.855 176.300 -0.323 0.000 1.103 409 R CA 1.791 57.566 56.100 -0.542 0.000 0.983 409 R CB 0.018 29.473 30.300 -1.407 0.000 0.874 409 R HN 0.590 nan 8.270 nan 0.000 0.451 410 E N -1.894 118.226 120.200 -0.134 0.000 2.431 410 E HA -0.044 4.297 4.350 -0.015 0.000 0.200 410 E C -0.497 176.177 176.600 0.124 0.000 0.995 410 E CA -0.163 56.215 56.400 -0.036 0.000 0.915 410 E CB 0.246 29.934 29.700 -0.020 0.000 0.930 410 E HN 0.286 nan 8.360 nan 0.000 0.496 411 Y N 0.436 120.763 120.300 0.044 0.000 2.318 411 Y HA 0.380 4.921 4.550 -0.015 0.000 0.317 411 Y C -2.227 173.802 175.900 0.215 0.000 1.290 411 Y CA -1.580 56.560 58.100 0.068 0.000 1.177 411 Y CB 0.856 39.349 38.460 0.056 0.000 1.307 411 Y HN 0.071 nan 8.280 nan 0.000 0.428 412 F N 4.906 124.264 119.950 -0.987 0.000 2.688 412 F HA 0.762 5.280 4.527 -0.015 0.000 0.308 412 F C -2.041 173.367 175.800 -0.653 0.000 1.117 412 F CA -0.636 56.905 58.000 -0.766 0.000 0.976 412 F CB 1.634 40.468 39.000 -0.277 0.000 1.291 412 F HN 0.569 nan 8.300 nan 0.000 0.439 413 E N 3.822 123.763 120.200 -0.432 0.000 2.367 413 E HA 0.692 5.032 4.350 -0.015 0.000 0.273 413 E C -1.819 174.808 176.600 0.045 0.000 0.903 413 E CA -1.109 55.093 56.400 -0.331 0.000 0.764 413 E CB 3.052 32.614 29.700 -0.231 0.000 1.252 413 E HN 0.742 nan 8.360 nan 0.000 0.446 414 I N 2.817 123.417 120.570 0.049 0.000 2.330 414 I HA 0.315 4.476 4.170 -0.015 0.000 0.289 414 I C -0.373 175.788 176.117 0.074 0.000 1.001 414 I CA -1.023 60.362 61.300 0.142 0.000 1.193 414 I CB 0.826 38.900 38.000 0.124 0.000 1.345 414 I HN 0.431 nan 8.210 nan 0.000 0.461 415 I N 4.644 125.278 120.570 0.107 0.000 2.822 415 I HA 0.642 4.803 4.170 -0.015 0.000 0.312 415 I C 0.444 176.598 176.117 0.063 0.000 1.011 415 I CA -0.332 61.000 61.300 0.053 0.000 1.105 415 I CB 1.591 39.615 38.000 0.040 0.000 1.291 415 I HN 0.730 nan 8.210 nan 0.000 0.474 416 S N 0.890 116.582 115.700 -0.014 0.000 2.694 416 S HA 0.723 5.184 4.470 -0.015 0.000 0.273 416 S C -0.047 174.462 174.600 -0.151 0.000 1.180 416 S CA -0.048 58.120 58.200 -0.054 0.000 0.864 416 S CB 0.809 64.026 63.200 0.029 0.000 1.198 416 S HN 1.684 nan 8.310 nan 0.000 0.499 417 G N 1.332 110.041 108.800 -0.153 0.000 2.606 417 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.285 417 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.285 417 G C 0.604 175.403 174.900 -0.168 0.000 1.311 417 G CA 0.786 45.846 45.100 -0.066 0.000 0.922 417 G HN 1.042 nan 8.290 nan 0.000 0.559 418 E N 0.035 120.345 120.200 0.182 0.000 2.108 418 E HA -0.256 4.085 4.350 -0.015 0.000 0.203 418 E C 2.313 178.975 176.600 0.104 0.000 1.022 418 E CA 1.787 58.386 56.400 0.332 0.000 0.823 418 E CB -0.426 29.405 29.700 0.218 0.000 0.744 418 E HN 0.677 nan 8.360 nan 0.000 0.456 419 K N 0.521 120.930 120.400 0.016 0.000 2.173 419 K HA -0.207 4.103 4.320 -0.015 0.000 0.207 419 K C 2.191 178.756 176.600 -0.058 0.000 1.046 419 K CA 1.161 57.444 56.287 -0.008 0.000 0.929 419 K CB -0.162 32.331 32.500 -0.012 0.000 0.720 419 K HN 0.043 nan 8.250 nan 0.000 0.453 420 L N 0.193 121.293 121.223 -0.204 0.000 2.072 420 L HA -0.001 4.330 4.340 -0.015 0.000 0.205 420 L C 1.606 178.323 176.870 -0.255 0.000 1.079 420 L CA 1.520 56.197 54.840 -0.272 0.000 0.752 420 L CB -0.426 41.372 42.059 -0.435 0.000 0.906 420 L HN 0.165 nan 8.230 nan 0.000 0.436 421 F N -0.214 119.744 119.950 0.013 0.000 2.451 421 F HA -0.119 4.398 4.527 -0.016 0.000 0.299 421 F C 2.055 177.848 175.800 -0.011 0.000 1.101 421 F CA 0.771 58.768 58.000 -0.006 0.000 1.436 421 F CB -0.440 38.560 39.000 -0.001 0.000 1.074 421 F HN 0.040 nan 8.300 nan 0.000 0.553 422 K N -0.267 120.209 120.400 0.127 0.000 2.426 422 K HA 0.006 4.317 4.320 -0.015 0.000 0.193 422 K C 0.386 177.013 176.600 0.045 0.000 1.028 422 K CA 0.208 56.545 56.287 0.083 0.000 1.047 422 K CB 0.118 32.662 32.500 0.073 0.000 0.821 422 K HN 0.028 nan 8.250 nan 0.000 0.513 423 E N 1.325 121.535 120.200 0.017 0.000 2.319 423 E HA 0.071 4.412 4.350 -0.015 0.000 0.268 423 E C -2.223 174.316 176.600 -0.101 0.000 1.050 423 E CA -2.469 53.930 56.400 -0.002 0.000 0.878 423 E CB 0.479 30.202 29.700 0.037 0.000 1.066 423 E HN -0.054 nan 8.360 nan 0.000 0.406 424 P HA -0.006 nan 4.420 nan 0.000 0.237 424 P C 0.456 177.578 177.300 -0.297 0.000 1.701 424 P CA 0.341 63.348 63.100 -0.155 0.000 0.955 424 P CB -0.319 31.342 31.700 -0.065 0.000 1.937 425 V N -2.553 117.195 119.914 -0.278 0.000 3.372 425 V HA 0.060 4.170 4.120 -0.015 0.000 0.304 425 V C 1.735 177.758 176.094 -0.120 0.000 1.530 425 V CA 0.518 62.653 62.300 -0.274 0.000 1.080 425 V CB -0.653 30.919 31.823 -0.420 0.000 0.929 425 V HN 0.144 nan 8.190 nan 0.000 0.455 426 T N -0.214 114.307 114.554 -0.054 0.000 2.699 426 T HA -0.170 4.171 4.350 -0.015 0.000 0.268 426 T C 2.053 176.748 174.700 -0.009 0.000 1.036 426 T CA 2.173 64.279 62.100 0.011 0.000 1.147 426 T CB -0.649 68.237 68.868 0.030 0.000 0.862 426 T HN 0.968 nan 8.240 nan 0.000 0.446 427 A N 2.253 125.055 122.820 -0.029 0.000 1.845 427 A HA -0.135 4.175 4.320 -0.015 0.000 0.215 427 A C 2.324 179.885 177.584 -0.037 0.000 1.195 427 A CA 1.903 53.923 52.037 -0.028 0.000 0.616 427 A CB -0.896 18.087 19.000 -0.027 0.000 0.832 427 A HN 0.480 nan 8.150 nan 0.000 0.443 428 E N 0.302 120.468 120.200 -0.056 0.000 2.086 428 E HA -0.211 4.130 4.350 -0.015 0.000 0.200 428 E C 1.900 178.460 176.600 -0.067 0.000 1.012 428 E CA 1.418 57.773 56.400 -0.074 0.000 0.812 428 E CB -0.566 29.075 29.700 -0.099 0.000 0.743 428 E HN 0.632 nan 8.360 nan 0.000 0.453 429 L N -0.135 121.057 121.223 -0.051 0.000 2.012 429 L HA -0.280 4.051 4.340 -0.015 0.000 0.210 429 L C 2.468 179.332 176.870 -0.010 0.000 1.073 429 L CA 1.304 56.129 54.840 -0.025 0.000 0.748 429 L CB -0.543 41.529 42.059 0.021 0.000 0.891 429 L HN 0.289 nan 8.230 nan 0.000 0.431 430 C N -0.268 119.028 119.300 -0.005 0.000 2.413 430 C HA -0.178 4.272 4.460 -0.015 0.000 0.277 430 C C 2.793 177.773 174.990 -0.016 0.000 1.265 430 C CA 1.169 60.183 59.018 -0.006 0.000 1.752 430 C CB -0.734 27.001 27.740 -0.008 0.000 1.998 430 C HN 0.565 nan 8.230 nan 0.000 0.489 431 E N 0.727 120.910 120.200 -0.028 0.000 2.152 431 E HA -0.171 4.170 4.350 -0.015 0.000 0.192 431 E C 2.060 178.636 176.600 -0.039 0.000 0.983 431 E CA 1.173 57.551 56.400 -0.036 0.000 0.818 431 E CB -0.506 29.165 29.700 -0.048 0.000 0.758 431 E HN 0.633 nan 8.360 nan 0.000 0.467 432 M N -0.654 118.919 119.600 -0.044 0.000 2.200 432 M HA 0.001 4.471 4.480 -0.015 0.000 0.265 432 M C 1.487 177.779 176.300 -0.014 0.000 1.066 432 M CA 1.299 56.574 55.300 -0.042 0.000 1.127 432 M CB 0.104 32.670 32.600 -0.057 0.000 1.379 432 M HN 0.167 nan 8.290 nan 0.000 0.420 433 M N -0.704 118.893 119.600 -0.004 0.000 2.561 433 M HA 0.188 4.659 4.480 -0.015 0.000 0.238 433 M C 1.140 177.444 176.300 0.006 0.000 1.131 433 M CA 0.681 55.988 55.300 0.010 0.000 1.046 433 M CB 0.158 32.770 32.600 0.020 0.000 1.532 433 M HN 0.590 nan 8.290 nan 0.000 0.497 434 G N 1.145 109.944 108.800 -0.002 0.000 2.166 434 G HA2 -0.232 3.718 3.960 -0.015 0.000 0.260 434 G HA3 -0.232 3.718 3.960 -0.015 0.000 0.260 434 G C 0.174 175.072 174.900 -0.002 0.000 0.986 434 G CA 0.039 45.137 45.100 -0.003 0.000 0.683 434 G HN 0.354 nan 8.290 nan 0.000 0.527 435 V N 1.464 121.377 119.914 -0.002 0.000 2.625 435 V HA 0.220 4.331 4.120 -0.015 0.000 0.305 435 V C 1.051 177.141 176.094 -0.006 0.000 1.055 435 V CA 1.398 63.696 62.300 -0.003 0.000 1.209 435 V CB 0.380 32.200 31.823 -0.005 0.000 0.877 435 V HN 0.764 nan 8.190 nan 0.000 0.489 436 K N 3.265 123.662 120.400 -0.005 0.000 2.203 436 K HA 0.872 5.182 4.320 -0.015 0.000 0.251 436 K C -0.854 175.742 176.600 -0.007 0.000 0.944 436 K CA -0.805 55.478 56.287 -0.006 0.000 0.829 436 K CB 2.482 34.980 32.500 -0.003 0.000 1.125 436 K HN 0.605 nan 8.250 nan 0.000 0.430 437 D N 0.000 120.396 120.400 -0.006 0.000 6.856 437 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 437 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 437 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683