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 2jcg_1_A DATA FIRST_RESID 3 DATA SEQUENCE VTIYDVAREA SVSMATVSRV VNGNPNVKPS TRKKVLETIE RLGYRPNAVX DATA SEQUENCE XXXXXXXTTT VGVIIPDISN IFYAELARGI EDIASMYKYN IILSNSDQNQ DATA SEQUENCE DKQLHLLNNM LGKQVDGIIF MSGNVTEEHV EELKKSPVPV VLAASIESTN DATA SEQUENCE QIPSVTIDYE QAAFDAVQSL IDSGHKNIAF VSGTLEEPIN HAKKVKGYKR DATA SEQUENCE ALTESGLPVR DSYIVEGDYT YDSGIEAVEK LLEEDEKPTA IFVGTDEMAL DATA SEQUENCE GVIHGAQDRG LNVPNDLEII GFDNTRLSTM VRPQLTSVVQ PMYDIGAVAM DATA SEQUENCE RLLTKYMNKE TVDSSIVELP HRIEFRQSTK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.232 176.094 0.229 0.000 1.182 3 V CA 0.000 62.388 62.300 0.147 0.000 1.235 3 V CB 0.000 31.919 31.823 0.159 0.000 1.184 4 T N 2.776 117.444 114.554 0.190 0.000 2.831 4 T HA 0.658 5.008 4.350 -0.000 0.000 0.287 4 T C 1.116 175.799 174.700 -0.028 0.000 1.070 4 T CA -0.260 61.963 62.100 0.204 0.000 1.010 4 T CB 1.622 70.581 68.868 0.153 0.000 1.264 4 T HN 0.370 nan 8.240 nan 0.000 0.532 5 I N 0.613 121.122 120.570 -0.102 0.000 2.145 5 I HA -0.199 3.971 4.170 -0.000 0.000 0.244 5 I C 2.079 178.128 176.117 -0.113 0.000 1.075 5 I CA 1.910 63.051 61.300 -0.265 0.000 1.332 5 I CB -0.383 37.552 38.000 -0.107 0.000 1.033 5 I HN 0.726 nan 8.210 nan 0.000 0.410 6 Y N 1.926 122.167 120.300 -0.098 0.000 2.139 6 Y HA -0.377 4.173 4.550 -0.000 0.000 0.282 6 Y C 2.257 178.118 175.900 -0.065 0.000 1.179 6 Y CA 2.149 60.211 58.100 -0.063 0.000 1.161 6 Y CB -0.222 38.220 38.460 -0.029 0.000 0.970 6 Y HN 0.275 nan 8.280 nan 0.000 0.511 7 D N -0.950 119.531 120.400 0.135 0.000 2.178 7 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 7 D C 2.322 178.595 176.300 -0.045 0.000 0.974 7 D CA 1.431 55.472 54.000 0.068 0.000 0.841 7 D CB -0.408 40.446 40.800 0.090 0.000 0.953 7 D HN 0.318 nan 8.370 nan 0.000 0.478 8 V N 1.327 121.170 119.914 -0.118 0.000 2.379 8 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 8 V C 2.521 178.527 176.094 -0.147 0.000 1.044 8 V CA 1.541 63.749 62.300 -0.153 0.000 1.036 8 V CB -0.721 30.926 31.823 -0.294 0.000 0.664 8 V HN 0.161 nan 8.190 nan 0.000 0.453 9 A N 0.553 123.262 122.820 -0.184 0.000 1.858 9 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 9 A C 2.320 179.790 177.584 -0.190 0.000 1.190 9 A CA 2.291 54.213 52.037 -0.192 0.000 0.617 9 A CB -0.600 18.256 19.000 -0.239 0.000 0.827 9 A HN 0.451 nan 8.150 nan 0.000 0.443 10 R N -0.241 120.113 120.500 -0.244 0.000 2.096 10 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 10 R C 2.079 178.316 176.300 -0.105 0.000 1.139 10 R CA 2.168 58.154 56.100 -0.189 0.000 0.952 10 R CB -0.416 29.776 30.300 -0.180 0.000 0.854 10 R HN 0.545 nan 8.270 nan 0.000 0.436 11 E N -0.628 119.522 120.200 -0.083 0.000 2.150 11 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 11 E C 1.127 177.696 176.600 -0.051 0.000 0.985 11 E CA 1.412 57.781 56.400 -0.051 0.000 0.814 11 E CB -0.044 29.636 29.700 -0.035 0.000 0.752 11 E HN 0.441 nan 8.360 nan 0.000 0.466 12 A N -0.392 122.388 122.820 -0.066 0.000 2.307 12 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 12 A C 0.348 177.897 177.584 -0.059 0.000 1.228 12 A CA 0.494 52.497 52.037 -0.057 0.000 0.857 12 A CB -0.252 18.712 19.000 -0.061 0.000 0.897 12 A HN 0.065 nan 8.150 nan 0.000 0.495 13 S N -1.023 114.637 115.700 -0.068 0.000 3.405 13 S HA -0.103 4.367 4.470 -0.000 0.000 0.373 13 S C -0.229 174.333 174.600 -0.064 0.000 0.939 13 S CA 0.794 58.956 58.200 -0.065 0.000 1.295 13 S CB -1.954 61.218 63.200 -0.046 0.000 0.919 13 S HN 0.994 nan 8.310 nan 0.000 0.535 14 V N 0.455 120.319 119.914 -0.082 0.000 3.264 14 V HA 0.685 4.805 4.120 -0.000 0.000 0.294 14 V C 0.106 176.142 176.094 -0.097 0.000 1.429 14 V CA -0.409 61.846 62.300 -0.075 0.000 1.053 14 V CB 2.352 34.135 31.823 -0.066 0.000 1.128 14 V HN 0.778 nan 8.190 nan 0.000 0.452 15 S N 2.652 118.304 115.700 -0.079 0.000 2.601 15 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 15 S C 1.128 175.676 174.600 -0.086 0.000 1.305 15 S CA -0.344 57.807 58.200 -0.083 0.000 1.022 15 S CB 1.059 64.227 63.200 -0.053 0.000 0.940 15 S HN 0.660 nan 8.310 nan 0.000 0.525 16 M N 1.883 121.431 119.600 -0.086 0.000 2.082 16 M HA -0.195 4.285 4.480 -0.000 0.000 0.258 16 M C 2.587 178.863 176.300 -0.041 0.000 1.069 16 M CA 2.200 57.462 55.300 -0.063 0.000 1.102 16 M CB -1.137 31.455 32.600 -0.013 0.000 1.336 16 M HN 0.964 nan 8.290 nan 0.000 0.404 17 A N -0.256 122.548 122.820 -0.027 0.000 1.908 17 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 17 A C 2.171 179.742 177.584 -0.021 0.000 1.181 17 A CA 2.301 54.328 52.037 -0.016 0.000 0.627 17 A CB -1.140 17.854 19.000 -0.010 0.000 0.818 17 A HN 0.485 nan 8.150 nan 0.000 0.445 18 T N -0.275 114.261 114.554 -0.031 0.000 2.708 18 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 18 T C 1.898 176.576 174.700 -0.036 0.000 1.037 18 T CA 1.635 63.716 62.100 -0.031 0.000 1.146 18 T CB -0.454 68.392 68.868 -0.037 0.000 0.865 18 T HN 0.179 nan 8.240 nan 0.000 0.435 19 V N 1.469 121.349 119.914 -0.057 0.000 2.343 19 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 19 V C 2.703 178.772 176.094 -0.042 0.000 1.051 19 V CA 1.843 64.098 62.300 -0.074 0.000 1.036 19 V CB -0.876 30.861 31.823 -0.143 0.000 0.654 19 V HN 0.427 nan 8.190 nan 0.000 0.451 20 S N -0.684 115.000 115.700 -0.026 0.000 2.370 20 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 20 S C 2.126 176.735 174.600 0.015 0.000 1.033 20 S CA 1.596 59.801 58.200 0.008 0.000 1.011 20 S CB -0.327 62.881 63.200 0.013 0.000 0.852 20 S HN 0.512 nan 8.310 nan 0.000 0.457 21 R N 0.348 120.849 120.500 0.003 0.000 2.073 21 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 21 R C 2.222 178.528 176.300 0.009 0.000 1.134 21 R CA 1.390 57.493 56.100 0.005 0.000 0.952 21 R CB -0.551 29.747 30.300 -0.002 0.000 0.850 21 R HN 0.248 nan 8.270 nan 0.000 0.433 22 V N 0.135 120.052 119.914 0.005 0.000 2.427 22 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 22 V C 2.234 178.345 176.094 0.029 0.000 1.051 22 V CA 1.429 63.736 62.300 0.011 0.000 1.048 22 V CB -0.222 31.602 31.823 0.003 0.000 0.666 22 V HN 0.151 nan 8.190 nan 0.000 0.456 23 V N 0.704 120.644 119.914 0.043 0.000 2.407 23 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 23 V C 2.015 178.143 176.094 0.056 0.000 1.055 23 V CA 1.902 64.248 62.300 0.077 0.000 1.049 23 V CB -0.672 31.227 31.823 0.127 0.000 0.662 23 V HN 0.604 nan 8.190 nan 0.000 0.455 24 N N 0.032 118.756 118.700 0.041 0.000 2.398 24 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 24 N C 1.480 177.004 175.510 0.023 0.000 1.122 24 N CA 0.957 54.026 53.050 0.031 0.000 0.866 24 N CB 0.599 39.102 38.487 0.026 0.000 0.970 24 N HN 0.570 nan 8.380 nan 0.000 0.462 25 G N 1.644 110.457 108.800 0.022 0.000 2.198 25 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 25 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 25 G C 0.078 174.985 174.900 0.012 0.000 1.025 25 G CA -0.102 45.008 45.100 0.017 0.000 0.769 25 G HN 0.420 nan 8.290 nan 0.000 0.507 26 N N 0.734 119.441 118.700 0.011 0.000 2.365 26 N HA 0.074 4.814 4.740 -0.000 0.000 0.265 26 N C -0.345 175.169 175.510 0.006 0.000 1.288 26 N CA -0.115 52.940 53.050 0.008 0.000 0.869 26 N CB 1.072 39.562 38.487 0.006 0.000 1.071 26 N HN 0.210 nan 8.380 nan 0.000 0.480 27 P HA 0.058 nan 4.420 nan 0.000 0.245 27 P C -0.151 177.150 177.300 0.002 0.000 1.206 27 P CA 0.792 63.894 63.100 0.004 0.000 0.781 27 P CB 0.252 31.954 31.700 0.004 0.000 0.994 28 N N -0.760 117.941 118.700 0.002 0.000 2.230 28 N HA 0.101 4.841 4.740 -0.000 0.000 0.202 28 N C -0.293 175.216 175.510 -0.001 0.000 1.119 28 N CA -0.279 52.771 53.050 0.000 0.000 0.851 28 N CB 0.531 39.018 38.487 -0.000 0.000 0.990 28 N HN -0.103 nan 8.380 nan 0.000 0.497 29 V N 2.094 122.007 119.914 -0.001 0.000 2.572 29 V HA -0.018 4.102 4.120 -0.000 0.000 0.291 29 V C 0.756 176.848 176.094 -0.003 0.000 1.039 29 V CA -0.463 61.835 62.300 -0.003 0.000 1.055 29 V CB 0.878 32.699 31.823 -0.003 0.000 0.969 29 V HN 0.222 nan 8.190 nan 0.000 0.482 30 K N 7.050 127.447 120.400 -0.005 0.000 2.473 30 K HA -0.039 4.281 4.320 -0.000 0.000 0.277 30 K C -1.578 175.020 176.600 -0.004 0.000 1.052 30 K CA -0.698 55.586 56.287 -0.005 0.000 1.114 30 K CB 0.639 33.135 32.500 -0.007 0.000 0.869 30 K HN 0.359 nan 8.250 nan 0.000 0.481 31 P HA -0.268 nan 4.420 nan 0.000 0.216 31 P C 1.198 178.496 177.300 -0.002 0.000 1.154 31 P CA 1.778 64.877 63.100 -0.002 0.000 0.865 31 P CB 0.096 31.795 31.700 -0.001 0.000 0.789 32 S N -1.537 114.161 115.700 -0.004 0.000 2.355 32 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 32 S C 2.179 176.775 174.600 -0.007 0.000 1.031 32 S CA 2.123 60.320 58.200 -0.005 0.000 0.993 32 S CB -2.016 61.181 63.200 -0.006 0.000 0.859 32 S HN 0.254 nan 8.310 nan 0.000 0.453 33 T N 1.035 115.584 114.554 -0.009 0.000 2.821 33 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 33 T C 2.051 176.744 174.700 -0.011 0.000 1.046 33 T CA 1.281 63.374 62.100 -0.013 0.000 1.139 33 T CB -0.601 68.257 68.868 -0.016 0.000 0.871 33 T HN 0.469 nan 8.240 nan 0.000 0.454 34 R N 0.828 121.324 120.500 -0.007 0.000 2.081 34 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 34 R C 2.825 179.125 176.300 -0.000 0.000 1.131 34 R CA 2.079 58.177 56.100 -0.003 0.000 0.960 34 R CB -0.615 29.685 30.300 0.001 0.000 0.856 34 R HN 0.561 nan 8.270 nan 0.000 0.436 35 K N 1.692 122.092 120.400 -0.001 0.000 2.026 35 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 35 K C 2.014 178.614 176.600 -0.000 0.000 1.048 35 K CA 1.729 58.017 56.287 0.001 0.000 0.929 35 K CB -0.654 31.847 32.500 0.001 0.000 0.713 35 K HN 0.330 nan 8.250 nan 0.000 0.439 36 K N 0.379 120.776 120.400 -0.005 0.000 2.020 36 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 36 K C 2.210 178.804 176.600 -0.011 0.000 1.050 36 K CA 2.024 58.306 56.287 -0.009 0.000 0.929 36 K CB -0.498 31.993 32.500 -0.014 0.000 0.714 36 K HN 0.312 nan 8.250 nan 0.000 0.443 37 V N 0.462 120.368 119.914 -0.014 0.000 2.548 37 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 37 V C 1.969 178.063 176.094 -0.000 0.000 1.055 37 V CA 1.264 63.553 62.300 -0.019 0.000 1.065 37 V CB -0.281 31.521 31.823 -0.035 0.000 0.681 37 V HN 0.305 nan 8.190 nan 0.000 0.462 38 L N 0.212 121.442 121.223 0.011 0.000 2.083 38 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 38 L C 2.828 179.714 176.870 0.028 0.000 1.083 38 L CA 2.323 57.179 54.840 0.027 0.000 0.752 38 L CB -0.693 41.380 42.059 0.023 0.000 0.899 38 L HN 0.397 nan 8.230 nan 0.000 0.433 39 E N -0.616 119.594 120.200 0.017 0.000 2.106 39 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 39 E C 2.099 178.710 176.600 0.019 0.000 0.984 39 E CA 1.653 58.063 56.400 0.016 0.000 0.806 39 E CB -0.123 29.582 29.700 0.009 0.000 0.750 39 E HN 0.463 nan 8.360 nan 0.000 0.458 40 T N 1.484 116.045 114.554 0.011 0.000 2.737 40 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 40 T C 2.010 176.729 174.700 0.032 0.000 1.038 40 T CA 0.779 62.884 62.100 0.008 0.000 1.144 40 T CB -0.190 68.668 68.868 -0.017 0.000 0.866 40 T HN 0.095 nan 8.240 nan 0.000 0.434 41 I N 0.941 121.540 120.570 0.048 0.000 2.151 41 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 41 I C 2.783 178.973 176.117 0.121 0.000 1.080 41 I CA 1.634 63.009 61.300 0.125 0.000 1.339 41 I CB -0.328 37.767 38.000 0.159 0.000 1.039 41 I HN 0.358 nan 8.210 nan 0.000 0.409 42 E N 0.895 121.140 120.200 0.074 0.000 2.047 42 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 42 E C 2.414 179.043 176.600 0.049 0.000 0.987 42 E CA 1.104 57.537 56.400 0.055 0.000 0.799 42 E CB -0.022 29.700 29.700 0.037 0.000 0.752 42 E HN 0.251 nan 8.360 nan 0.000 0.449 43 R N 0.072 120.597 120.500 0.041 0.000 2.081 43 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 43 R C 2.363 178.688 176.300 0.042 0.000 1.131 43 R CA 1.215 57.335 56.100 0.034 0.000 0.960 43 R CB -0.088 30.227 30.300 0.024 0.000 0.856 43 R HN 0.266 nan 8.270 nan 0.000 0.436 44 L N -1.060 120.197 121.223 0.057 0.000 2.341 44 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 44 L C 1.079 177.998 176.870 0.083 0.000 1.115 44 L CA 0.609 55.490 54.840 0.069 0.000 0.820 44 L CB 0.098 42.204 42.059 0.079 0.000 0.944 44 L HN 0.555 nan 8.230 nan 0.000 0.452 45 G N -0.198 108.654 108.800 0.086 0.000 2.204 45 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 45 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 45 G C -0.128 174.826 174.900 0.090 0.000 1.062 45 G CA -0.245 44.895 45.100 0.068 0.000 0.798 45 G HN 0.311 nan 8.290 nan 0.000 0.496 46 Y N 1.473 121.782 120.300 0.015 0.000 2.402 46 Y HA 0.609 5.159 4.550 -0.000 0.000 0.333 46 Y C 0.770 176.679 175.900 0.014 0.000 1.076 46 Y CA -0.681 57.429 58.100 0.017 0.000 1.299 46 Y CB 0.565 39.036 38.460 0.018 0.000 1.197 46 Y HN 0.331 nan 8.280 nan 0.000 0.517 47 R N 7.659 127.705 120.500 -0.758 0.000 2.407 47 R HA 0.286 4.626 4.340 -0.000 0.000 0.303 47 R C -2.008 173.670 176.300 -1.036 0.000 0.981 47 R CA -1.869 53.853 56.100 -0.629 0.000 0.905 47 R CB 0.956 31.067 30.300 -0.315 0.000 1.099 47 R HN 0.539 nan 8.270 nan 0.000 0.459 48 P HA 0.008 nan 4.420 nan 0.000 0.257 48 P C -0.850 176.371 177.300 -0.131 0.000 1.325 48 P CA 0.291 63.230 63.100 -0.267 0.000 0.850 48 P CB 0.174 31.872 31.700 -0.003 0.000 1.324 49 N N 0.492 119.092 118.700 -0.166 0.000 2.372 49 N HA 0.445 5.185 4.740 -0.000 0.000 0.285 49 N C -0.717 174.745 175.510 -0.080 0.000 1.008 49 N CA -0.623 52.376 53.050 -0.085 0.000 0.880 49 N CB 1.098 39.545 38.487 -0.067 0.000 1.239 49 N HN -0.146 nan 8.380 nan 0.000 0.484 50 A N 2.590 125.388 122.820 -0.037 0.000 2.515 50 A HA 0.401 4.721 4.320 -0.000 0.000 0.263 50 A C -0.065 177.505 177.584 -0.024 0.000 1.096 50 A CA 0.087 52.111 52.037 -0.021 0.000 0.769 50 A CB -0.231 18.769 19.000 -0.001 0.000 1.040 50 A HN 0.542 nan 8.150 nan 0.000 0.505 61 T N 0.973 115.521 114.554 -0.009 0.000 3.031 61 T HA 0.687 5.037 4.350 -0.000 0.000 0.305 61 T C -0.287 174.295 174.700 -0.195 0.000 0.985 61 T CA -0.748 61.240 62.100 -0.186 0.000 1.008 61 T CB 1.233 69.825 68.868 -0.460 0.000 1.005 61 T HN 0.924 nan 8.240 nan 0.000 0.444 62 T N -0.556 113.916 114.554 -0.136 0.000 2.887 62 T HA 0.791 5.141 4.350 -0.000 0.000 0.288 62 T C -0.066 174.588 174.700 -0.078 0.000 1.021 62 T CA -0.853 61.210 62.100 -0.061 0.000 1.000 62 T CB 1.611 70.474 68.868 -0.009 0.000 1.034 62 T HN 1.210 nan 8.240 nan 0.000 0.467 63 V N 0.183 120.079 119.914 -0.030 0.000 2.628 63 V HA 0.955 5.075 4.120 -0.000 0.000 0.306 63 V C 0.280 176.375 176.094 0.002 0.000 1.045 63 V CA -0.498 61.789 62.300 -0.021 0.000 0.905 63 V CB 1.264 33.082 31.823 -0.009 0.000 0.997 63 V HN 1.314 nan 8.190 nan 0.000 0.436 64 G N 3.179 111.981 108.800 0.003 0.000 2.395 64 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 64 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 64 G C -0.903 174.009 174.900 0.019 0.000 1.178 64 G CA -0.509 44.598 45.100 0.013 0.000 0.837 64 G HN 1.125 nan 8.290 nan 0.000 0.518 65 V N 3.123 123.041 119.914 0.007 0.000 2.483 65 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 65 V C -0.745 175.324 176.094 -0.042 0.000 1.027 65 V CA -0.608 61.686 62.300 -0.009 0.000 0.855 65 V CB 1.566 33.379 31.823 -0.017 0.000 0.995 65 V HN 0.604 nan 8.190 nan 0.000 0.424 66 I N 7.139 127.662 120.570 -0.078 0.000 2.382 66 I HA 0.570 4.740 4.170 -0.000 0.000 0.286 66 I C -0.481 175.438 176.117 -0.329 0.000 1.002 66 I CA -0.190 61.000 61.300 -0.184 0.000 1.135 66 I CB 1.487 39.387 38.000 -0.166 0.000 1.288 66 I HN 0.525 nan 8.210 nan 0.000 0.448 67 I N 5.664 126.050 120.570 -0.308 0.000 2.865 67 I HA 0.613 4.783 4.170 -0.000 0.000 0.302 67 I C -2.531 173.296 176.117 -0.482 0.000 1.140 67 I CA -2.456 58.605 61.300 -0.399 0.000 1.021 67 I CB 1.584 39.407 38.000 -0.295 0.000 1.233 67 I HN 0.184 nan 8.210 nan 0.000 0.427 68 P HA -0.155 nan 4.420 nan 0.000 0.212 68 P C -0.339 176.675 177.300 -0.476 0.000 1.174 68 P CA 1.754 64.488 63.100 -0.610 0.000 0.934 68 P CB 0.155 31.329 31.700 -0.877 0.000 0.791 69 D N -3.821 116.237 120.400 -0.570 0.000 2.661 69 D HA 0.184 4.824 4.640 -0.000 0.000 0.228 69 D C 1.055 177.233 176.300 -0.204 0.000 1.183 69 D CA -0.610 53.218 54.000 -0.288 0.000 0.844 69 D CB 0.974 41.668 40.800 -0.177 0.000 1.555 69 D HN -0.097 nan 8.370 nan 0.000 0.453 70 I N 0.029 120.531 120.570 -0.114 0.000 2.163 70 I HA -0.080 4.090 4.170 -0.000 0.000 0.243 70 I C 2.022 178.129 176.117 -0.016 0.000 1.085 70 I CA 1.895 63.162 61.300 -0.055 0.000 1.347 70 I CB -0.857 37.120 38.000 -0.038 0.000 1.044 70 I HN 0.316 nan 8.210 nan 0.000 0.408 71 S N 1.450 117.142 115.700 -0.014 0.000 2.383 71 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 71 S C 1.526 176.147 174.600 0.036 0.000 1.026 71 S CA 1.197 59.404 58.200 0.011 0.000 0.981 71 S CB -1.718 61.486 63.200 0.006 0.000 0.818 71 S HN 0.720 nan 8.310 nan 0.000 0.472 72 N N 0.849 119.584 118.700 0.058 0.000 2.434 72 N HA 0.382 5.122 4.740 -0.000 0.000 0.268 72 N C 0.901 176.419 175.510 0.012 0.000 1.256 72 N CA 0.271 53.363 53.050 0.070 0.000 0.914 72 N CB -0.323 38.251 38.487 0.146 0.000 1.088 72 N HN 0.337 nan 8.380 nan 0.000 0.478 73 I N 0.826 121.434 120.570 0.063 0.000 2.236 73 I HA -0.260 3.910 4.170 -0.000 0.000 0.249 73 I C 1.988 178.158 176.117 0.088 0.000 1.102 73 I CA 1.898 63.249 61.300 0.085 0.000 1.365 73 I CB -0.151 37.917 38.000 0.113 0.000 1.051 73 I HN 0.880 nan 8.210 nan 0.000 0.420 74 F N -2.741 117.145 119.950 -0.105 0.000 2.789 74 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 74 F C 1.570 177.227 175.800 -0.240 0.000 1.132 74 F CA 0.185 58.075 58.000 -0.184 0.000 1.404 74 F CB -0.905 37.956 39.000 -0.232 0.000 1.114 74 F HN -0.020 nan 8.300 nan 0.000 0.584 75 Y N 1.056 121.121 120.300 -0.392 0.000 2.397 75 Y HA 0.337 4.887 4.550 -0.000 0.000 0.292 75 Y C 2.581 178.412 175.900 -0.116 0.000 1.115 75 Y CA 0.301 58.233 58.100 -0.279 0.000 1.208 75 Y CB -0.901 37.344 38.460 -0.359 0.000 1.046 75 Y HN 0.181 nan 8.280 nan 0.000 0.552 76 A N 0.138 122.992 122.820 0.057 0.000 1.972 76 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 76 A C 1.832 179.461 177.584 0.075 0.000 1.169 76 A CA 1.495 53.567 52.037 0.058 0.000 0.635 76 A CB -0.303 18.729 19.000 0.053 0.000 0.810 76 A HN 0.268 nan 8.150 nan 0.000 0.446 77 E N -0.633 119.634 120.200 0.113 0.000 2.489 77 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 77 E C 1.569 178.246 176.600 0.128 0.000 1.057 77 E CA -0.050 56.450 56.400 0.167 0.000 0.866 77 E CB -0.010 29.825 29.700 0.225 0.000 0.916 77 E HN 0.664 nan 8.360 nan 0.000 0.500 78 L N 0.602 121.869 121.223 0.072 0.000 2.027 78 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 78 L C 2.262 179.115 176.870 -0.030 0.000 1.074 78 L CA 1.469 56.321 54.840 0.020 0.000 0.745 78 L CB -0.176 41.917 42.059 0.058 0.000 0.898 78 L HN 0.072 nan 8.230 nan 0.000 0.433 79 A N -0.114 122.709 122.820 0.005 0.000 1.972 79 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 79 A C 2.555 180.127 177.584 -0.021 0.000 1.169 79 A CA 1.918 53.950 52.037 -0.009 0.000 0.635 79 A CB -0.821 18.183 19.000 0.008 0.000 0.810 79 A HN 0.461 nan 8.150 nan 0.000 0.446 80 R N -0.746 119.761 120.500 0.011 0.000 2.075 80 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 80 R C 2.565 178.786 176.300 -0.131 0.000 1.126 80 R CA 1.903 58.035 56.100 0.052 0.000 0.963 80 R CB -2.060 28.366 30.300 0.210 0.000 0.858 80 R HN 0.686 nan 8.270 nan 0.000 0.435 81 G N 1.076 109.570 108.800 -0.510 0.000 2.446 81 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 81 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 81 G C 1.754 176.389 174.900 -0.442 0.000 1.168 81 G CA 1.106 45.550 45.100 -1.093 0.000 0.771 81 G HN 0.513 nan 8.290 nan 0.000 0.551 82 I N 0.440 120.870 120.570 -0.234 0.000 2.127 82 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 82 I C 2.804 178.878 176.117 -0.073 0.000 1.075 82 I CA 1.562 62.792 61.300 -0.117 0.000 1.334 82 I CB -0.347 37.617 38.000 -0.060 0.000 1.040 82 I HN 0.244 nan 8.210 nan 0.000 0.405 83 E N 0.705 120.875 120.200 -0.049 0.000 2.085 83 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 83 E C 1.743 178.355 176.600 0.020 0.000 0.994 83 E CA 1.537 57.939 56.400 0.002 0.000 0.801 83 E CB -0.042 29.671 29.700 0.022 0.000 0.743 83 E HN 0.439 nan 8.360 nan 0.000 0.453 84 D N 0.129 120.537 120.400 0.014 0.000 2.178 84 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 84 D C 1.764 178.105 176.300 0.069 0.000 0.974 84 D CA 0.670 54.711 54.000 0.068 0.000 0.841 84 D CB 0.032 40.926 40.800 0.157 0.000 0.953 84 D HN 0.156 nan 8.370 nan 0.000 0.478 85 I N 0.982 121.568 120.570 0.027 0.000 2.406 85 I HA -0.090 4.080 4.170 -0.000 0.000 0.249 85 I C 2.428 178.598 176.117 0.089 0.000 1.122 85 I CA 0.427 61.765 61.300 0.065 0.000 1.431 85 I CB -1.189 36.766 38.000 -0.076 0.000 1.087 85 I HN -0.130 nan 8.210 nan 0.000 0.424 86 A N 0.629 123.474 122.820 0.041 0.000 1.908 86 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 86 A C 2.614 180.236 177.584 0.064 0.000 1.181 86 A CA 2.239 54.320 52.037 0.073 0.000 0.627 86 A CB -0.776 18.277 19.000 0.089 0.000 0.818 86 A HN 0.402 nan 8.150 nan 0.000 0.445 87 S N -0.524 115.212 115.700 0.059 0.000 2.348 87 S HA -0.184 4.285 4.470 -0.000 0.000 0.221 87 S C 2.065 176.674 174.600 0.015 0.000 1.033 87 S CA 1.836 60.061 58.200 0.041 0.000 1.010 87 S CB -0.422 62.804 63.200 0.043 0.000 0.891 87 S HN 0.574 nan 8.310 nan 0.000 0.442 88 M N -0.329 119.289 119.600 0.030 0.000 2.080 88 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 88 M C 1.553 177.748 176.300 -0.176 0.000 1.068 88 M CA 1.676 56.948 55.300 -0.046 0.000 1.109 88 M CB -0.463 32.140 32.600 0.004 0.000 1.342 88 M HN 0.318 nan 8.290 nan 0.000 0.405 89 Y N 0.219 120.346 120.300 -0.288 0.000 2.529 89 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 89 Y C 0.761 176.327 175.900 -0.557 0.000 1.177 89 Y CA 0.379 58.137 58.100 -0.570 0.000 1.305 89 Y CB -0.120 37.732 38.460 -1.013 0.000 1.047 89 Y HN 0.159 nan 8.280 nan 0.000 0.522 90 K N -0.493 119.825 120.400 -0.136 0.000 3.160 90 K HA -0.264 4.056 4.320 -0.000 0.000 0.280 90 K C -1.017 175.682 176.600 0.165 0.000 1.154 90 K CA 0.595 56.883 56.287 0.001 0.000 0.822 90 K CB -2.124 30.382 32.500 0.010 0.000 1.239 90 K HN 0.464 nan 8.250 nan 0.000 0.489 91 Y N 0.413 120.772 120.300 0.099 0.000 2.323 91 Y HA 0.231 4.781 4.550 -0.000 0.000 0.331 91 Y C 1.080 177.008 175.900 0.047 0.000 1.092 91 Y CA -1.324 56.816 58.100 0.068 0.000 1.150 91 Y CB 0.987 39.484 38.460 0.061 0.000 1.200 91 Y HN -0.024 nan 8.280 nan 0.000 0.472 92 N N 2.251 121.068 118.700 0.195 0.000 2.524 92 N HA 0.261 5.001 4.740 -0.000 0.000 0.283 92 N C -1.140 174.423 175.510 0.088 0.000 1.142 92 N CA -0.263 52.854 53.050 0.112 0.000 0.984 92 N CB 0.649 39.181 38.487 0.077 0.000 1.155 92 N HN 0.392 nan 8.380 nan 0.000 0.467 93 I N 3.460 124.068 120.570 0.065 0.000 2.359 93 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 93 I C -0.255 175.879 176.117 0.029 0.000 0.987 93 I CA -0.604 60.722 61.300 0.044 0.000 1.225 93 I CB 0.959 38.980 38.000 0.037 0.000 1.366 93 I HN 0.360 nan 8.210 nan 0.000 0.466 94 I N 7.479 128.061 120.570 0.019 0.000 2.354 94 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 94 I C -0.160 175.959 176.117 0.004 0.000 1.007 94 I CA -0.531 60.777 61.300 0.012 0.000 1.167 94 I CB 1.421 39.427 38.000 0.011 0.000 1.320 94 I HN 0.372 nan 8.210 nan 0.000 0.458 95 L N 5.562 126.783 121.223 -0.002 0.000 2.334 95 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 95 L C -0.260 176.595 176.870 -0.026 0.000 1.014 95 L CA 0.070 54.900 54.840 -0.017 0.000 0.815 95 L CB 1.640 43.687 42.059 -0.019 0.000 1.268 95 L HN 0.515 nan 8.230 nan 0.000 0.428 96 S N 2.544 118.218 115.700 -0.044 0.000 2.594 96 S HA 0.450 4.920 4.470 -0.000 0.000 0.296 96 S C -0.222 174.324 174.600 -0.090 0.000 1.124 96 S CA -0.535 57.635 58.200 -0.051 0.000 1.011 96 S CB 1.470 64.652 63.200 -0.031 0.000 1.016 96 S HN 0.786 nan 8.310 nan 0.000 0.485 97 N N 0.746 119.391 118.700 -0.092 0.000 2.422 97 N HA 0.368 5.108 4.740 -0.000 0.000 0.264 97 N C 0.832 176.267 175.510 -0.124 0.000 1.063 97 N CA -0.143 52.829 53.050 -0.130 0.000 0.959 97 N CB 1.163 39.583 38.487 -0.113 0.000 1.087 97 N HN 0.494 nan 8.380 nan 0.000 0.483 98 S N 0.546 116.146 115.700 -0.166 0.000 2.475 98 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 98 S C -0.190 174.337 174.600 -0.121 0.000 1.042 98 S CA 0.714 58.833 58.200 -0.134 0.000 0.935 98 S CB -0.117 62.985 63.200 -0.163 0.000 0.801 98 S HN 0.760 nan 8.310 nan 0.000 0.509 99 D N 2.285 122.591 120.400 -0.158 0.000 2.716 99 D HA -0.121 4.519 4.640 -0.000 0.000 0.239 99 D C -0.227 176.005 176.300 -0.113 0.000 1.125 99 D CA 0.828 54.751 54.000 -0.129 0.000 0.681 99 D CB -1.724 39.026 40.800 -0.082 0.000 1.070 99 D HN 0.754 nan 8.370 nan 0.000 0.432 100 Q N 0.851 120.557 119.800 -0.156 0.000 4.116 100 Q HA -0.220 4.120 4.340 -0.000 0.000 0.395 100 Q C -0.436 175.533 176.000 -0.051 0.000 1.060 100 Q CA 1.145 56.876 55.803 -0.119 0.000 1.343 100 Q CB -0.531 28.114 28.738 -0.155 0.000 1.049 100 Q HN 0.569 nan 8.270 nan 0.000 0.477 101 N N 1.993 120.681 118.700 -0.020 0.000 2.262 101 N HA 0.203 4.943 4.740 -0.000 0.000 0.295 101 N C 0.055 175.587 175.510 0.037 0.000 1.161 101 N CA -0.775 52.279 53.050 0.007 0.000 0.767 101 N CB 0.693 39.180 38.487 0.000 0.000 1.499 101 N HN 0.210 nan 8.380 nan 0.000 0.476 102 Q N 0.404 120.229 119.800 0.041 0.000 1.927 102 Q HA -0.178 4.162 4.340 -0.000 0.000 0.210 102 Q C 0.264 176.298 176.000 0.056 0.000 1.001 102 Q CA 2.242 58.076 55.803 0.051 0.000 0.862 102 Q CB -0.404 28.356 28.738 0.038 0.000 0.934 102 Q HN 0.844 nan 8.270 nan 0.000 0.420 103 D N -0.718 119.710 120.400 0.046 0.000 2.519 103 D HA 0.138 4.778 4.640 -0.000 0.000 0.238 103 D C 0.654 176.995 176.300 0.068 0.000 1.192 103 D CA 0.751 54.785 54.000 0.057 0.000 0.835 103 D CB -0.091 40.737 40.800 0.046 0.000 0.975 103 D HN 0.347 nan 8.370 nan 0.000 0.490 104 K N -1.383 119.057 120.400 0.067 0.000 2.601 104 K HA 0.280 4.600 4.320 -0.000 0.000 0.214 104 K C 1.928 178.571 176.600 0.073 0.000 1.628 104 K CA 0.622 56.944 56.287 0.058 0.000 1.036 104 K CB -0.653 31.855 32.500 0.013 0.000 1.352 104 K HN 0.217 nan 8.250 nan 0.000 0.607 105 Q N 0.130 119.982 119.800 0.087 0.000 2.302 105 Q HA 0.543 4.883 4.340 -0.000 0.000 0.202 105 Q C 2.594 178.706 176.000 0.186 0.000 0.936 105 Q CA 1.444 57.326 55.803 0.131 0.000 0.886 105 Q CB -0.948 27.891 28.738 0.167 0.000 0.986 105 Q HN 1.135 nan 8.270 nan 0.000 0.487 106 L N -0.787 120.516 121.223 0.134 0.000 2.056 106 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 106 L C 2.474 179.384 176.870 0.068 0.000 1.078 106 L CA 2.740 57.627 54.840 0.079 0.000 0.749 106 L CB -1.577 40.506 42.059 0.040 0.000 0.901 106 L HN 0.804 nan 8.230 nan 0.000 0.433 107 H N -0.987 118.100 119.070 0.028 0.000 2.357 107 H HA 0.001 4.556 4.556 -0.000 0.000 0.301 107 H C 2.152 177.493 175.328 0.021 0.000 1.082 107 H CA 1.572 57.630 56.048 0.016 0.000 1.342 107 H CB 0.097 29.865 29.762 0.010 0.000 1.389 107 H HN 0.479 nan 8.280 nan 0.000 0.511 108 L N -0.065 121.266 121.223 0.181 0.000 2.362 108 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 108 L C 1.970 178.900 176.870 0.099 0.000 1.134 108 L CA 0.230 55.138 54.840 0.113 0.000 0.807 108 L CB -0.021 42.078 42.059 0.068 0.000 0.927 108 L HN 0.332 nan 8.230 nan 0.000 0.447 109 L N -0.612 120.676 121.223 0.108 0.000 2.068 109 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 109 L C 2.055 178.938 176.870 0.022 0.000 1.076 109 L CA 1.637 56.529 54.840 0.087 0.000 0.753 109 L CB -0.396 41.705 42.059 0.071 0.000 0.910 109 L HN 0.226 nan 8.230 nan 0.000 0.439 110 N N -0.209 118.480 118.700 -0.017 0.000 2.494 110 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 110 N C 0.963 176.457 175.510 -0.028 0.000 1.076 110 N CA 0.475 53.490 53.050 -0.057 0.000 0.908 110 N CB -0.129 38.276 38.487 -0.137 0.000 0.967 110 N HN 0.460 nan 8.380 nan 0.000 0.449 111 N N 0.996 119.709 118.700 0.023 0.000 2.331 111 N HA 0.002 4.742 4.740 -0.000 0.000 0.180 111 N C 1.722 177.246 175.510 0.022 0.000 1.019 111 N CA 0.641 53.718 53.050 0.045 0.000 0.881 111 N CB 0.051 38.589 38.487 0.084 0.000 0.972 111 N HN 0.309 nan 8.380 nan 0.000 0.435 112 M N 0.331 119.942 119.600 0.019 0.000 2.123 112 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 112 M C 2.145 178.442 176.300 -0.006 0.000 1.069 112 M CA 0.892 56.198 55.300 0.010 0.000 1.133 112 M CB -0.957 31.654 32.600 0.019 0.000 1.356 112 M HN 0.048 nan 8.290 nan 0.000 0.415 113 L N -0.181 121.034 121.223 -0.014 0.000 2.079 113 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 113 L C 2.401 179.254 176.870 -0.028 0.000 1.081 113 L CA 1.242 56.066 54.840 -0.026 0.000 0.752 113 L CB -1.256 40.782 42.059 -0.037 0.000 0.896 113 L HN 0.405 nan 8.230 nan 0.000 0.433 114 G N -0.730 108.055 108.800 -0.025 0.000 3.088 114 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.212 114 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.212 114 G C 1.226 176.109 174.900 -0.028 0.000 1.173 114 G CA -0.076 45.008 45.100 -0.027 0.000 0.779 114 G HN 0.265 nan 8.290 nan 0.000 0.540 115 K N -0.298 120.089 120.400 -0.022 0.000 2.506 115 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 115 K C 0.250 176.836 176.600 -0.023 0.000 1.045 115 K CA -0.300 55.974 56.287 -0.022 0.000 1.074 115 K CB 0.699 33.195 32.500 -0.008 0.000 0.842 115 K HN 0.030 nan 8.250 nan 0.000 0.514 116 Q N 0.049 119.833 119.800 -0.027 0.000 2.460 116 Q HA -0.145 4.195 4.340 -0.000 0.000 0.311 116 Q C -0.444 175.539 176.000 -0.028 0.000 1.396 116 Q CA 0.548 56.334 55.803 -0.028 0.000 0.838 116 Q CB -1.713 27.008 28.738 -0.029 0.000 1.140 116 Q HN 0.361 nan 8.270 nan 0.000 0.415 117 V N -3.005 116.893 119.914 -0.027 0.000 2.649 117 V HA 0.255 4.375 4.120 -0.000 0.000 0.292 117 V C 1.051 177.118 176.094 -0.045 0.000 1.055 117 V CA 0.009 62.290 62.300 -0.032 0.000 1.023 117 V CB 1.638 33.449 31.823 -0.020 0.000 0.992 117 V HN 0.302 nan 8.190 nan 0.000 0.480 118 D N 2.997 123.357 120.400 -0.067 0.000 2.347 118 D HA 0.254 4.894 4.640 -0.000 0.000 0.213 118 D C 0.732 176.990 176.300 -0.070 0.000 0.985 118 D CA 1.487 55.438 54.000 -0.082 0.000 0.879 118 D CB 0.992 41.713 40.800 -0.132 0.000 0.919 118 D HN 0.951 nan 8.370 nan 0.000 0.526 119 G N 0.139 108.905 108.800 -0.057 0.000 2.601 119 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 119 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 119 G C -1.668 173.224 174.900 -0.013 0.000 1.456 119 G CA -0.708 44.371 45.100 -0.035 0.000 0.804 119 G HN -0.007 nan 8.290 nan 0.000 0.499 120 I N 0.672 121.244 120.570 0.003 0.000 2.466 120 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 120 I C -0.462 175.691 176.117 0.061 0.000 1.026 120 I CA -0.694 60.627 61.300 0.035 0.000 1.078 120 I CB 2.247 40.273 38.000 0.045 0.000 1.249 120 I HN 0.229 nan 8.210 nan 0.000 0.429 121 I N 5.791 126.403 120.570 0.071 0.000 2.336 121 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 121 I C -0.875 175.322 176.117 0.134 0.000 0.991 121 I CA -0.439 60.914 61.300 0.088 0.000 1.227 121 I CB 1.274 39.301 38.000 0.046 0.000 1.366 121 I HN 0.414 nan 8.210 nan 0.000 0.466 122 F N 8.083 128.032 119.950 -0.001 0.000 2.495 122 F HA 0.685 5.212 4.527 -0.000 0.000 0.327 122 F C -0.426 175.382 175.800 0.014 0.000 1.103 122 F CA -0.897 57.101 58.000 -0.004 0.000 0.949 122 F CB 1.872 40.867 39.000 -0.008 0.000 1.142 122 F HN 0.424 nan 8.300 nan 0.000 0.457 123 M N 6.003 125.315 119.600 -0.480 0.000 2.224 123 M HA 0.592 5.072 4.480 -0.000 0.000 0.281 123 M C -1.896 174.145 176.300 -0.431 0.000 1.025 123 M CA 0.097 55.246 55.300 -0.251 0.000 0.954 123 M CB 1.732 34.274 32.600 -0.097 0.000 1.639 123 M HN 0.388 nan 8.290 nan 0.000 0.461 124 S N 2.200 117.810 115.700 -0.150 0.000 2.537 124 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 124 S C 0.564 175.186 174.600 0.036 0.000 1.142 124 S CA -0.140 58.003 58.200 -0.096 0.000 0.870 124 S CB 1.324 64.509 63.200 -0.026 0.000 1.112 124 S HN 1.092 nan 8.310 nan 0.000 0.466 125 G N 1.959 110.764 108.800 0.008 0.000 2.402 125 G HA2 0.103 4.063 3.960 -0.000 0.000 0.216 125 G HA3 0.103 4.063 3.960 -0.000 0.000 0.216 125 G C 0.586 175.477 174.900 -0.015 0.000 1.162 125 G CA 0.829 45.922 45.100 -0.012 0.000 0.777 125 G HN 1.153 nan 8.290 nan 0.000 0.539 126 N N 0.203 118.907 118.700 0.007 0.000 2.558 126 N HA 0.527 5.267 4.740 -0.000 0.000 0.242 126 N C -0.923 174.640 175.510 0.088 0.000 0.979 126 N CA -0.527 52.548 53.050 0.042 0.000 0.931 126 N CB 1.572 40.084 38.487 0.041 0.000 1.122 126 N HN 0.066 nan 8.380 nan 0.000 0.508 127 V N 1.994 121.967 119.914 0.099 0.000 2.372 127 V HA 0.293 4.413 4.120 -0.000 0.000 0.261 127 V C 1.273 177.405 176.094 0.063 0.000 1.055 127 V CA -0.465 61.907 62.300 0.119 0.000 0.930 127 V CB 0.594 32.492 31.823 0.125 0.000 1.031 127 V HN 0.830 nan 8.190 nan 0.000 0.479 128 T N 2.662 117.247 114.554 0.051 0.000 2.899 128 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 128 T C 1.233 175.934 174.700 0.002 0.000 1.033 128 T CA -0.038 62.079 62.100 0.028 0.000 1.084 128 T CB 0.952 69.836 68.868 0.027 0.000 0.979 128 T HN 0.899 nan 8.240 nan 0.000 0.532 129 E N 1.402 121.606 120.200 0.006 0.000 2.160 129 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 129 E C 1.639 178.225 176.600 -0.022 0.000 0.991 129 E CA 1.523 57.919 56.400 -0.005 0.000 0.810 129 E CB 0.068 29.770 29.700 0.004 0.000 0.742 129 E HN 0.830 nan 8.360 nan 0.000 0.466 130 E N -1.267 118.922 120.200 -0.019 0.000 2.110 130 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 130 E C 2.282 178.849 176.600 -0.056 0.000 0.988 130 E CA 1.329 57.712 56.400 -0.029 0.000 0.804 130 E CB -0.506 29.185 29.700 -0.015 0.000 0.745 130 E HN 0.606 nan 8.360 nan 0.000 0.458 131 H N 0.600 119.626 119.070 -0.073 0.000 2.387 131 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 131 H C 2.341 177.565 175.328 -0.173 0.000 1.090 131 H CA 1.606 57.565 56.048 -0.148 0.000 1.332 131 H CB -0.870 28.771 29.762 -0.203 0.000 1.386 131 H HN 0.017 nan 8.280 nan 0.000 0.516 132 V N 0.730 120.570 119.914 -0.123 0.000 2.358 132 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 132 V C 2.411 178.449 176.094 -0.093 0.000 1.047 132 V CA 1.999 64.233 62.300 -0.109 0.000 1.035 132 V CB -0.480 31.302 31.823 -0.069 0.000 0.658 132 V HN 0.690 nan 8.190 nan 0.000 0.452 133 E N 0.016 120.171 120.200 -0.074 0.000 2.338 133 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 133 E C 1.975 178.533 176.600 -0.070 0.000 1.007 133 E CA 0.812 57.175 56.400 -0.061 0.000 0.849 133 E CB 0.027 29.699 29.700 -0.045 0.000 0.774 133 E HN 0.608 nan 8.360 nan 0.000 0.506 134 E N -1.389 118.757 120.200 -0.090 0.000 2.431 134 E HA 0.087 4.437 4.350 -0.000 0.000 0.200 134 E C 1.049 177.580 176.600 -0.115 0.000 0.995 134 E CA 0.077 56.420 56.400 -0.095 0.000 0.915 134 E CB 0.146 29.788 29.700 -0.096 0.000 0.930 134 E HN 0.145 nan 8.360 nan 0.000 0.496 135 L N 0.809 121.948 121.223 -0.140 0.000 2.179 135 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 135 L C 2.092 178.891 176.870 -0.118 0.000 1.096 135 L CA 1.434 56.182 54.840 -0.154 0.000 0.779 135 L CB -0.393 41.547 42.059 -0.199 0.000 0.922 135 L HN 0.054 nan 8.230 nan 0.000 0.443 136 K N -0.283 120.058 120.400 -0.099 0.000 2.103 136 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 136 K C 2.023 178.580 176.600 -0.071 0.000 1.052 136 K CA 1.100 57.338 56.287 -0.082 0.000 0.945 136 K CB 0.116 32.575 32.500 -0.067 0.000 0.722 136 K HN 0.172 nan 8.250 nan 0.000 0.443 137 K N 0.796 121.155 120.400 -0.067 0.000 2.148 137 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 137 K C 0.373 176.937 176.600 -0.060 0.000 1.050 137 K CA 0.424 56.677 56.287 -0.058 0.000 0.942 137 K CB 0.006 32.473 32.500 -0.055 0.000 0.724 137 K HN 0.022 nan 8.250 nan 0.000 0.446 138 S N 2.648 118.306 115.700 -0.070 0.000 2.596 138 S HA -0.019 4.451 4.470 -0.000 0.000 0.298 138 S C -1.469 173.094 174.600 -0.062 0.000 1.255 138 S CA -0.860 57.300 58.200 -0.067 0.000 1.083 138 S CB 0.676 63.829 63.200 -0.078 0.000 0.837 138 S HN 0.182 nan 8.310 nan 0.000 0.499 139 P HA -0.061 nan 4.420 nan 0.000 0.214 139 P C 0.703 177.976 177.300 -0.046 0.000 1.162 139 P CA 0.762 63.835 63.100 -0.045 0.000 0.874 139 P CB -0.417 31.261 31.700 -0.037 0.000 0.784 140 V N -2.468 117.418 119.914 -0.046 0.000 2.963 140 V HA 0.279 4.399 4.120 -0.000 0.000 0.306 140 V C -2.449 173.609 176.094 -0.060 0.000 1.077 140 V CA -1.916 60.356 62.300 -0.045 0.000 1.124 140 V CB -1.071 30.727 31.823 -0.041 0.000 0.987 140 V HN -0.024 nan 8.190 nan 0.000 0.487 141 P HA 0.510 nan 4.420 nan 0.000 0.278 141 P C -0.765 176.481 177.300 -0.091 0.000 1.238 141 P CA -0.257 62.779 63.100 -0.107 0.000 0.794 141 P CB 1.463 33.110 31.700 -0.088 0.000 0.955 142 V N 3.204 123.039 119.914 -0.132 0.000 2.876 142 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 142 V C -1.339 174.707 176.094 -0.081 0.000 1.085 142 V CA -0.971 61.284 62.300 -0.075 0.000 0.945 142 V CB 2.331 34.108 31.823 -0.077 0.000 1.017 142 V HN 0.385 nan 8.190 nan 0.000 0.428 143 V N 7.310 127.228 119.914 0.006 0.000 2.668 143 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 143 V C -0.832 175.320 176.094 0.097 0.000 1.071 143 V CA -0.584 61.742 62.300 0.044 0.000 0.894 143 V CB 1.894 33.775 31.823 0.096 0.000 1.008 143 V HN 0.907 nan 8.190 nan 0.000 0.425 144 L N 6.147 127.436 121.223 0.110 0.000 2.380 144 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 144 L C 0.597 177.552 176.870 0.142 0.000 1.138 144 L CA 0.060 55.000 54.840 0.166 0.000 0.832 144 L CB 1.308 43.468 42.059 0.168 0.000 1.124 144 L HN 0.813 nan 8.230 nan 0.000 0.454 145 A N 3.224 126.129 122.820 0.142 0.000 2.303 145 A HA 0.665 4.985 4.320 -0.000 0.000 0.320 145 A C 0.710 178.385 177.584 0.152 0.000 1.192 145 A CA -0.015 52.093 52.037 0.119 0.000 0.821 145 A CB 1.187 20.237 19.000 0.083 0.000 1.188 145 A HN 1.140 nan 8.150 nan 0.000 0.492 146 A N 2.020 124.943 122.820 0.172 0.000 2.665 146 A HA -0.011 4.309 4.320 -0.000 0.000 0.301 146 A C 0.464 178.221 177.584 0.288 0.000 1.509 146 A CA 1.341 53.525 52.037 0.244 0.000 0.789 146 A CB -2.225 16.917 19.000 0.237 0.000 1.024 146 A HN 1.622 nan 8.150 nan 0.000 0.460 147 S N -2.157 113.697 115.700 0.256 0.000 2.536 147 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 147 S C -0.100 174.618 174.600 0.196 0.000 1.134 147 S CA 0.076 58.404 58.200 0.213 0.000 0.897 147 S CB 1.933 65.259 63.200 0.210 0.000 1.094 147 S HN 1.897 nan 8.310 nan 0.000 0.473 148 I N -0.126 120.524 120.570 0.134 0.000 2.498 148 I HA 0.971 5.141 4.170 -0.000 0.000 0.290 148 I C -0.244 175.908 176.117 0.058 0.000 1.032 148 I CA -0.874 60.490 61.300 0.106 0.000 1.073 148 I CB 0.646 38.707 38.000 0.102 0.000 1.251 148 I HN 0.938 nan 8.210 nan 0.000 0.426 149 E N 2.582 122.814 120.200 0.054 0.000 2.129 149 E HA 0.547 4.897 4.350 -0.000 0.000 0.268 149 E C 0.948 177.567 176.600 0.032 0.000 0.900 149 E CA -0.035 56.385 56.400 0.033 0.000 0.755 149 E CB 1.047 30.759 29.700 0.019 0.000 1.117 149 E HN 2.096 nan 8.360 nan 0.000 0.410 150 S N 1.100 116.816 115.700 0.027 0.000 2.461 150 S HA -0.246 4.224 4.470 -0.000 0.000 0.246 150 S C 2.011 176.635 174.600 0.039 0.000 1.007 150 S CA 2.034 60.254 58.200 0.033 0.000 0.976 150 S CB -0.398 62.831 63.200 0.049 0.000 0.763 150 S HN 0.762 nan 8.310 nan 0.000 0.508 151 T N 1.570 116.143 114.554 0.031 0.000 2.867 151 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 151 T C 0.708 175.421 174.700 0.022 0.000 1.057 151 T CA 1.606 63.720 62.100 0.023 0.000 1.136 151 T CB -1.008 67.867 68.868 0.011 0.000 0.874 151 T HN 0.734 nan 8.240 nan 0.000 0.466 152 N N -0.340 118.375 118.700 0.025 0.000 2.753 152 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 152 N C 0.908 176.429 175.510 0.018 0.000 1.097 152 N CA 0.793 53.860 53.050 0.029 0.000 0.786 152 N CB -0.613 37.897 38.487 0.037 0.000 1.137 152 N HN 0.508 nan 8.380 nan 0.000 0.566 153 Q N -0.086 119.716 119.800 0.003 0.000 2.096 153 Q HA 0.043 4.383 4.340 -0.000 0.000 0.197 153 Q C 0.996 176.980 176.000 -0.028 0.000 0.964 153 Q CA 0.638 56.434 55.803 -0.012 0.000 0.838 153 Q CB 0.376 29.100 28.738 -0.023 0.000 0.906 153 Q HN 0.530 nan 8.270 nan 0.000 0.444 154 I N 3.239 123.789 120.570 -0.033 0.000 2.371 154 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 154 I C -2.275 173.827 176.117 -0.024 0.000 1.028 154 I CA -2.280 58.986 61.300 -0.057 0.000 1.345 154 I CB 1.108 39.066 38.000 -0.070 0.000 1.407 154 I HN -0.096 nan 8.210 nan 0.000 0.501 155 P HA -0.006 nan 4.420 nan 0.000 0.261 155 P C -1.076 176.264 177.300 0.066 0.000 1.173 155 P CA 0.322 63.442 63.100 0.034 0.000 0.760 155 P CB 0.374 32.078 31.700 0.006 0.000 0.783 156 S N 1.958 117.715 115.700 0.095 0.000 2.541 156 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 156 S C -0.837 173.826 174.600 0.104 0.000 1.112 156 S CA -0.858 57.405 58.200 0.104 0.000 0.925 156 S CB 1.702 64.968 63.200 0.109 0.000 1.067 156 S HN 0.311 nan 8.310 nan 0.000 0.479 157 V N 2.188 122.163 119.914 0.102 0.000 2.483 157 V HA 0.938 5.058 4.120 -0.000 0.000 0.297 157 V C -0.488 175.657 176.094 0.086 0.000 1.027 157 V CA 0.660 63.009 62.300 0.083 0.000 0.855 157 V CB 0.954 32.817 31.823 0.066 0.000 0.995 157 V HN 1.539 nan 8.190 nan 0.000 0.424 158 T N 3.727 118.317 114.554 0.061 0.000 2.665 158 T HA 0.626 4.976 4.350 -0.000 0.000 0.303 158 T C 0.024 174.685 174.700 -0.065 0.000 1.334 158 T CA -0.304 61.809 62.100 0.023 0.000 1.011 158 T CB 1.093 70.011 68.868 0.085 0.000 1.573 158 T HN 1.403 nan 8.240 nan 0.000 0.492 159 I N -1.172 119.263 120.570 -0.225 0.000 3.432 159 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 159 I C -0.261 175.727 176.117 -0.215 0.000 1.127 159 I CA -0.707 60.477 61.300 -0.193 0.000 0.962 159 I CB 0.360 38.245 38.000 -0.192 0.000 1.550 159 I HN 0.528 nan 8.210 nan 0.000 0.736 160 D N 0.445 120.823 120.400 -0.036 0.000 2.456 160 D HA 0.176 4.816 4.640 -0.000 0.000 0.219 160 D C 0.504 176.830 176.300 0.044 0.000 1.126 160 D CA -0.110 53.911 54.000 0.035 0.000 0.890 160 D CB 0.197 41.063 40.800 0.109 0.000 1.025 160 D HN 0.561 nan 8.370 nan 0.000 0.511 161 Y N 1.475 121.854 120.300 0.131 0.000 2.181 161 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 161 Y C 2.355 178.320 175.900 0.107 0.000 1.146 161 Y CA 0.847 59.036 58.100 0.149 0.000 1.164 161 Y CB 0.196 38.713 38.460 0.095 0.000 0.982 161 Y HN 0.402 nan 8.280 nan 0.000 0.515 162 E N 0.614 120.956 120.200 0.237 0.000 2.051 162 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 162 E C 2.104 178.795 176.600 0.152 0.000 0.991 162 E CA 1.504 58.001 56.400 0.161 0.000 0.799 162 E CB -0.071 29.702 29.700 0.122 0.000 0.748 162 E HN 0.410 nan 8.360 nan 0.000 0.449 163 Q N 0.440 120.317 119.800 0.127 0.000 2.079 163 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 163 Q C 1.884 177.952 176.000 0.112 0.000 0.974 163 Q CA 2.073 57.956 55.803 0.135 0.000 0.840 163 Q CB -0.546 28.286 28.738 0.157 0.000 0.898 163 Q HN 0.275 nan 8.270 nan 0.000 0.430 164 A N 0.235 122.965 122.820 -0.150 0.000 1.902 164 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 164 A C 2.287 179.820 177.584 -0.086 0.000 1.181 164 A CA 1.821 53.512 52.037 -0.575 0.000 0.623 164 A CB -1.161 17.406 19.000 -0.723 0.000 0.818 164 A HN 0.503 nan 8.150 nan 0.000 0.443 165 A N -0.960 121.925 122.820 0.108 0.000 1.883 165 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 165 A C 2.056 179.512 177.584 -0.214 0.000 1.186 165 A CA 1.704 53.695 52.037 -0.078 0.000 0.624 165 A CB -0.805 18.224 19.000 0.049 0.000 0.822 165 A HN 0.689 nan 8.150 nan 0.000 0.444 166 F N 1.360 121.227 119.950 -0.139 0.000 2.069 166 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 166 F C 1.817 177.553 175.800 -0.107 0.000 1.113 166 F CA 2.340 60.277 58.000 -0.105 0.000 1.214 166 F CB -0.277 38.702 39.000 -0.035 0.000 0.978 166 F HN 0.256 nan 8.300 nan 0.000 0.474 167 D N 0.395 120.948 120.400 0.254 0.000 2.144 167 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 167 D C 2.371 178.668 176.300 -0.004 0.000 0.984 167 D CA 1.423 55.541 54.000 0.197 0.000 0.834 167 D CB -0.739 40.221 40.800 0.267 0.000 0.955 167 D HN 0.401 nan 8.370 nan 0.000 0.465 168 A N 0.535 123.246 122.820 -0.182 0.000 1.877 168 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 168 A C 2.476 179.903 177.584 -0.260 0.000 1.186 168 A CA 1.339 53.209 52.037 -0.278 0.000 0.620 168 A CB -0.732 17.894 19.000 -0.623 0.000 0.822 168 A HN 0.159 nan 8.150 nan 0.000 0.443 169 V N -0.054 119.621 119.914 -0.398 0.000 2.626 169 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 169 V C 2.634 178.605 176.094 -0.204 0.000 1.067 169 V CA 2.099 64.246 62.300 -0.255 0.000 1.081 169 V CB -0.730 30.936 31.823 -0.261 0.000 0.686 169 V HN 0.686 nan 8.190 nan 0.000 0.468 170 Q N 1.614 121.261 119.800 -0.254 0.000 2.124 170 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 170 Q C 2.367 178.347 176.000 -0.033 0.000 0.977 170 Q CA 2.280 57.968 55.803 -0.191 0.000 0.850 170 Q CB -0.482 28.171 28.738 -0.141 0.000 0.901 170 Q HN 0.775 nan 8.270 nan 0.000 0.429 171 S N -0.556 115.170 115.700 0.044 0.000 2.423 171 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 171 S C 1.915 176.580 174.600 0.108 0.000 1.014 171 S CA 1.007 59.273 58.200 0.109 0.000 0.965 171 S CB -0.514 62.864 63.200 0.296 0.000 0.785 171 S HN 0.425 nan 8.310 nan 0.000 0.495 172 L N 0.778 122.063 121.223 0.103 0.000 2.027 172 L HA 0.006 4.345 4.340 -0.000 0.000 0.206 172 L C 2.616 179.596 176.870 0.184 0.000 1.074 172 L CA 1.260 56.202 54.840 0.170 0.000 0.745 172 L CB -0.687 41.418 42.059 0.076 0.000 0.898 172 L HN 0.275 nan 8.230 nan 0.000 0.433 173 I N 0.067 120.675 120.570 0.063 0.000 2.179 173 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 173 I C 2.001 178.129 176.117 0.018 0.000 1.088 173 I CA 1.251 62.567 61.300 0.028 0.000 1.357 173 I CB -0.427 37.542 38.000 -0.052 0.000 1.051 173 I HN 0.259 nan 8.210 nan 0.000 0.409 174 D N 0.012 120.418 120.400 0.010 0.000 2.263 174 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 174 D C 2.126 178.417 176.300 -0.015 0.000 0.971 174 D CA 1.069 55.066 54.000 -0.004 0.000 0.867 174 D CB -0.092 40.704 40.800 -0.007 0.000 0.929 174 D HN 0.131 nan 8.370 nan 0.000 0.492 175 S N -1.516 114.188 115.700 0.006 0.000 2.575 175 S HA 0.262 4.732 4.470 -0.000 0.000 0.215 175 S C 1.441 175.949 174.600 -0.153 0.000 0.966 175 S CA 0.848 59.028 58.200 -0.034 0.000 0.911 175 S CB 0.082 63.314 63.200 0.054 0.000 0.780 175 S HN 0.381 nan 8.310 nan 0.000 0.514 176 G N 0.333 109.060 108.800 -0.121 0.000 2.201 176 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.212 176 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.212 176 G C -0.200 174.604 174.900 -0.160 0.000 0.994 176 G CA -0.172 44.836 45.100 -0.153 0.000 0.644 176 G HN 0.643 nan 8.290 nan 0.000 0.508 177 H N 1.254 120.330 119.070 0.011 0.000 2.975 177 H HA 0.411 4.967 4.556 -0.000 0.000 0.303 177 H C 1.382 176.725 175.328 0.024 0.000 1.023 177 H CA 0.438 56.499 56.048 0.022 0.000 1.473 177 H CB 1.050 30.829 29.762 0.029 0.000 1.498 177 H HN 0.046 nan 8.280 nan 0.000 0.549 178 K N 2.424 122.912 120.400 0.147 0.000 2.276 178 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 178 K C -0.144 176.551 176.600 0.159 0.000 1.052 178 K CA 0.390 56.743 56.287 0.111 0.000 0.984 178 K CB 0.236 32.781 32.500 0.076 0.000 0.836 178 K HN 0.597 nan 8.250 nan 0.000 0.490 179 N N 1.446 120.264 118.700 0.197 0.000 2.589 179 N HA 0.309 5.049 4.740 -0.000 0.000 0.232 179 N C -0.990 174.604 175.510 0.139 0.000 1.015 179 N CA -0.132 53.085 53.050 0.277 0.000 0.931 179 N CB 0.882 39.537 38.487 0.281 0.000 1.150 179 N HN -0.036 nan 8.380 nan 0.000 0.512 180 I N 1.699 122.386 120.570 0.196 0.000 2.466 180 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 180 I C -0.185 176.079 176.117 0.245 0.000 1.026 180 I CA -0.820 60.557 61.300 0.129 0.000 1.078 180 I CB 1.777 39.882 38.000 0.174 0.000 1.249 180 I HN 0.367 nan 8.210 nan 0.000 0.429 181 A N 6.253 129.084 122.820 0.018 0.000 2.288 181 A HA 0.798 5.118 4.320 -0.000 0.000 0.328 181 A C -1.365 176.226 177.584 0.011 0.000 1.123 181 A CA -0.480 51.555 52.037 -0.003 0.000 0.861 181 A CB 1.361 20.182 19.000 -0.298 0.000 1.272 181 A HN 0.687 nan 8.150 nan 0.000 0.490 182 F N 1.112 120.807 119.950 -0.426 0.000 2.536 182 F HA 0.559 5.086 4.527 -0.000 0.000 0.322 182 F C -1.126 174.457 175.800 -0.361 0.000 1.144 182 F CA -0.814 56.852 58.000 -0.557 0.000 0.924 182 F CB 1.699 39.986 39.000 -1.188 0.000 1.181 182 F HN 0.322 nan 8.300 nan 0.000 0.438 183 V N 5.525 125.045 119.914 -0.656 0.000 2.333 183 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 183 V C -0.003 175.421 176.094 -1.117 0.000 1.028 183 V CA -0.243 61.624 62.300 -0.722 0.000 0.851 183 V CB 1.119 32.687 31.823 -0.425 0.000 1.000 183 V HN 0.785 nan 8.190 nan 0.000 0.456 184 S N 3.641 118.663 115.700 -1.130 0.000 2.608 184 S HA 0.746 5.216 4.470 -0.000 0.000 0.291 184 S C 0.555 174.751 174.600 -0.672 0.000 1.146 184 S CA -0.032 57.541 58.200 -1.044 0.000 1.043 184 S CB 1.499 64.178 63.200 -0.868 0.000 1.037 184 S HN 0.964 nan 8.310 nan 0.000 0.520 185 G N 0.944 109.357 108.800 -0.645 0.000 2.651 185 G HA2 0.284 4.244 3.960 -0.000 0.000 0.260 185 G HA3 0.284 4.244 3.960 -0.000 0.000 0.260 185 G C 0.043 174.583 174.900 -0.601 0.000 1.216 185 G CA -0.341 44.122 45.100 -1.063 0.000 0.913 185 G HN 0.758 nan 8.290 nan 0.000 0.535 186 T N -0.015 114.226 114.554 -0.522 0.000 2.765 186 T HA -0.074 4.276 4.350 -0.000 0.000 0.275 186 T C 1.857 176.517 174.700 -0.066 0.000 1.007 186 T CA 0.073 62.066 62.100 -0.179 0.000 1.175 186 T CB -0.230 68.618 68.868 -0.032 0.000 0.993 186 T HN 0.340 nan 8.240 nan 0.000 0.510 187 L N 4.004 125.198 121.223 -0.048 0.000 2.191 187 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 187 L C 3.150 180.110 176.870 0.151 0.000 1.103 187 L CA 1.787 56.651 54.840 0.040 0.000 0.769 187 L CB -0.898 41.172 42.059 0.018 0.000 0.908 187 L HN 0.884 nan 8.230 nan 0.000 0.438 188 E N 0.707 120.964 120.200 0.096 0.000 2.160 188 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 188 E C 0.876 177.627 176.600 0.253 0.000 0.991 188 E CA 0.857 57.330 56.400 0.121 0.000 0.810 188 E CB -0.642 29.089 29.700 0.052 0.000 0.742 188 E HN 0.609 nan 8.360 nan 0.000 0.466 189 E N 0.846 121.155 120.200 0.182 0.000 2.324 189 E HA 0.076 4.426 4.350 -0.000 0.000 0.271 189 E C -1.526 175.075 176.600 0.002 0.000 1.028 189 E CA -1.383 55.086 56.400 0.115 0.000 0.890 189 E CB 1.366 31.126 29.700 0.100 0.000 1.004 189 E HN 0.198 nan 8.360 nan 0.000 0.431 190 P HA -0.236 nan 4.420 nan 0.000 0.216 190 P C 1.300 178.391 177.300 -0.348 0.000 1.153 190 P CA 1.350 64.192 63.100 -0.430 0.000 0.858 190 P CB 0.120 31.707 31.700 -0.189 0.000 0.789 191 I N -0.486 119.927 120.570 -0.262 0.000 2.181 191 I HA -0.322 3.848 4.170 -0.000 0.000 0.247 191 I C 2.291 178.267 176.117 -0.234 0.000 1.081 191 I CA 1.589 62.668 61.300 -0.368 0.000 1.340 191 I CB -0.596 37.122 38.000 -0.471 0.000 1.036 191 I HN 0.040 nan 8.210 nan 0.000 0.417 192 N N 0.099 118.723 118.700 -0.127 0.000 2.143 192 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 192 N C 1.809 177.336 175.510 0.029 0.000 1.058 192 N CA 1.609 54.660 53.050 0.001 0.000 0.860 192 N CB -1.000 37.506 38.487 0.032 0.000 1.044 192 N HN 0.546 nan 8.380 nan 0.000 0.445 193 H N 0.245 119.350 119.070 0.059 0.000 2.421 193 H HA 0.113 4.669 4.556 -0.000 0.000 0.298 193 H C 1.341 176.710 175.328 0.068 0.000 1.087 193 H CA 1.514 57.605 56.048 0.072 0.000 1.330 193 H CB -0.009 29.781 29.762 0.048 0.000 1.388 193 H HN 0.204 nan 8.280 nan 0.000 0.526 194 A N 0.710 123.284 122.820 -0.410 0.000 2.115 194 A HA 0.103 4.423 4.320 -0.000 0.000 0.211 194 A C 1.995 179.549 177.584 -0.050 0.000 1.169 194 A CA 0.128 52.052 52.037 -0.187 0.000 0.787 194 A CB 0.320 19.129 19.000 -0.318 0.000 0.858 194 A HN 0.204 nan 8.150 nan 0.000 0.474 195 K N -0.473 119.893 120.400 -0.056 0.000 2.431 195 K HA 0.224 4.543 4.320 -0.000 0.000 0.213 195 K C 1.521 178.149 176.600 0.047 0.000 1.258 195 K CA 0.717 57.018 56.287 0.024 0.000 0.845 195 K CB -0.417 32.106 32.500 0.040 0.000 1.498 195 K HN 0.231 nan 8.250 nan 0.000 0.451 196 K N 1.315 121.721 120.400 0.010 0.000 2.031 196 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 196 K C 2.157 178.661 176.600 -0.160 0.000 1.049 196 K CA 0.940 57.208 56.287 -0.031 0.000 0.939 196 K CB -0.225 32.266 32.500 -0.016 0.000 0.717 196 K HN -0.159 nan 8.250 nan 0.000 0.438 197 V N 2.433 122.350 119.914 0.005 0.000 2.250 197 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 197 V C 2.113 178.289 176.094 0.137 0.000 1.060 197 V CA 1.857 64.234 62.300 0.128 0.000 1.030 197 V CB -0.406 31.585 31.823 0.280 0.000 0.643 197 V HN 0.321 nan 8.190 nan 0.000 0.445 198 K N -0.074 120.391 120.400 0.109 0.000 2.097 198 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 198 K C 2.275 178.932 176.600 0.095 0.000 1.050 198 K CA 1.359 57.708 56.287 0.103 0.000 0.938 198 K CB -0.655 31.901 32.500 0.094 0.000 0.718 198 K HN 0.575 nan 8.250 nan 0.000 0.442 199 G N 0.982 109.836 108.800 0.089 0.000 2.421 199 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 199 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 199 G C 1.493 176.418 174.900 0.042 0.000 1.171 199 G CA 0.903 46.075 45.100 0.120 0.000 0.775 199 G HN 0.380 nan 8.290 nan 0.000 0.543 200 Y N 1.448 121.641 120.300 -0.177 0.000 2.128 200 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 200 Y C 2.854 178.687 175.900 -0.111 0.000 1.154 200 Y CA 2.305 60.267 58.100 -0.230 0.000 1.149 200 Y CB -0.117 38.120 38.460 -0.372 0.000 0.976 200 Y HN 0.122 nan 8.280 nan 0.000 0.505 201 K N 0.021 120.336 120.400 -0.141 0.000 2.026 201 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 201 K C 2.363 178.874 176.600 -0.149 0.000 1.048 201 K CA 1.768 57.945 56.287 -0.183 0.000 0.929 201 K CB -0.276 32.233 32.500 0.015 0.000 0.713 201 K HN 0.282 nan 8.250 nan 0.000 0.439 202 R N 0.714 121.200 120.500 -0.022 0.000 2.073 202 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 202 R C 2.267 178.575 176.300 0.013 0.000 1.134 202 R CA 1.473 57.625 56.100 0.087 0.000 0.952 202 R CB -0.294 30.161 30.300 0.257 0.000 0.850 202 R HN 0.215 nan 8.270 nan 0.000 0.433 203 A N 1.124 123.780 122.820 -0.273 0.000 1.917 203 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 203 A C 2.177 179.527 177.584 -0.391 0.000 1.182 203 A CA 1.540 53.131 52.037 -0.743 0.000 0.633 203 A CB -0.671 17.771 19.000 -0.929 0.000 0.819 203 A HN 0.348 nan 8.150 nan 0.000 0.448 204 L N -0.458 120.556 121.223 -0.348 0.000 1.961 204 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 204 L C 3.155 179.943 176.870 -0.136 0.000 1.072 204 L CA 2.173 56.862 54.840 -0.251 0.000 0.749 204 L CB -1.382 40.483 42.059 -0.323 0.000 0.889 204 L HN 0.677 nan 8.230 nan 0.000 0.432 205 T N -2.756 111.738 114.554 -0.101 0.000 2.720 205 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 205 T C 1.578 176.271 174.700 -0.011 0.000 1.037 205 T CA 1.506 63.582 62.100 -0.041 0.000 1.144 205 T CB -0.497 68.361 68.868 -0.016 0.000 0.864 205 T HN 0.340 nan 8.240 nan 0.000 0.444 206 E N 0.975 121.185 120.200 0.016 0.000 2.396 206 E HA -0.036 4.314 4.350 -0.000 0.000 0.200 206 E C 1.393 178.006 176.600 0.022 0.000 1.023 206 E CA 0.997 57.431 56.400 0.056 0.000 0.857 206 E CB -0.062 29.742 29.700 0.173 0.000 0.775 206 E HN 0.547 nan 8.360 nan 0.000 0.525 207 S N -0.907 114.781 115.700 -0.021 0.000 2.593 207 S HA 0.229 4.699 4.470 -0.000 0.000 0.236 207 S C 0.760 175.350 174.600 -0.018 0.000 0.991 207 S CA 0.270 58.458 58.200 -0.020 0.000 0.963 207 S CB 1.407 64.582 63.200 -0.042 0.000 0.865 207 S HN 0.405 nan 8.310 nan 0.000 0.488 208 G N 2.053 110.843 108.800 -0.017 0.000 2.246 208 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 208 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 208 G C -0.118 174.770 174.900 -0.019 0.000 1.055 208 G CA 0.104 45.196 45.100 -0.014 0.000 0.851 208 G HN 0.467 nan 8.290 nan 0.000 0.500 209 L N 0.280 121.482 121.223 -0.034 0.000 2.358 209 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 209 L C -1.565 175.281 176.870 -0.040 0.000 1.032 209 L CA -2.295 52.526 54.840 -0.031 0.000 0.805 209 L CB 1.571 43.607 42.059 -0.039 0.000 1.253 209 L HN 0.032 nan 8.230 nan 0.000 0.452 210 P HA 0.203 nan 4.420 nan 0.000 0.294 210 P C -0.972 176.296 177.300 -0.054 0.000 1.294 210 P CA -0.381 62.692 63.100 -0.044 0.000 0.827 210 P CB 1.664 33.332 31.700 -0.053 0.000 0.992 211 V N 5.194 125.079 119.914 -0.050 0.000 2.339 211 V HA 0.259 4.379 4.120 -0.000 0.000 0.261 211 V C 0.944 177.028 176.094 -0.017 0.000 1.058 211 V CA -0.347 61.940 62.300 -0.023 0.000 0.897 211 V CB -0.314 31.500 31.823 -0.015 0.000 1.052 211 V HN 0.430 nan 8.190 nan 0.000 0.480 212 R N 3.062 123.540 120.500 -0.037 0.000 2.294 212 R HA 0.287 4.627 4.340 -0.000 0.000 0.319 212 R C 0.285 176.600 176.300 0.025 0.000 0.984 212 R CA -0.727 55.310 56.100 -0.105 0.000 0.861 212 R CB 1.476 31.525 30.300 -0.418 0.000 1.104 212 R HN 0.572 nan 8.270 nan 0.000 0.451 213 D N 0.925 121.340 120.400 0.024 0.000 2.158 213 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 213 D C 1.627 177.975 176.300 0.080 0.000 0.995 213 D CA 1.928 55.965 54.000 0.062 0.000 0.846 213 D CB 0.058 40.877 40.800 0.033 0.000 0.941 213 D HN 0.514 nan 8.370 nan 0.000 0.456 214 S N -0.645 115.087 115.700 0.054 0.000 2.607 214 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 214 S C 1.177 175.953 174.600 0.294 0.000 0.969 214 S CA 0.033 58.297 58.200 0.105 0.000 0.927 214 S CB -0.252 62.986 63.200 0.063 0.000 0.772 214 S HN 0.134 nan 8.310 nan 0.000 0.533 215 Y N 1.044 121.386 120.300 0.070 0.000 2.458 215 Y HA 0.520 5.070 4.550 -0.000 0.000 0.256 215 Y C 0.251 176.178 175.900 0.045 0.000 1.159 215 Y CA -1.725 56.428 58.100 0.087 0.000 1.261 215 Y CB 0.041 38.611 38.460 0.184 0.000 1.119 215 Y HN 0.302 nan 8.280 nan 0.000 0.524 216 I N 1.609 122.284 120.570 0.175 0.000 2.371 216 I HA 0.265 4.435 4.170 -0.000 0.000 0.282 216 I C -0.496 175.580 176.117 -0.068 0.000 1.031 216 I CA -0.871 60.444 61.300 0.025 0.000 1.180 216 I CB 0.906 38.978 38.000 0.120 0.000 1.336 216 I HN -0.276 nan 8.210 nan 0.000 0.467 217 V N 2.088 121.893 119.914 -0.183 0.000 2.667 217 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 217 V C -0.294 175.627 176.094 -0.289 0.000 1.048 217 V CA -0.653 61.535 62.300 -0.186 0.000 0.928 217 V CB 1.918 33.643 31.823 -0.164 0.000 1.004 217 V HN 0.757 nan 8.190 nan 0.000 0.444 218 E N 2.476 122.538 120.200 -0.231 0.000 2.092 218 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 218 E C 0.230 176.673 176.600 -0.261 0.000 0.919 218 E CA -0.296 55.944 56.400 -0.266 0.000 0.760 218 E CB 1.258 30.846 29.700 -0.185 0.000 1.106 218 E HN 1.110 nan 8.360 nan 0.000 0.408 219 G N 2.425 111.022 108.800 -0.339 0.000 2.537 219 G HA2 0.137 4.097 3.960 -0.000 0.000 0.297 219 G HA3 0.137 4.097 3.960 -0.000 0.000 0.297 219 G C -0.037 174.663 174.900 -0.333 0.000 1.310 219 G CA -0.352 44.566 45.100 -0.303 0.000 1.027 219 G HN 0.708 nan 8.290 nan 0.000 0.505 220 D N -2.908 117.340 120.400 -0.253 0.000 2.593 220 D HA 0.121 4.761 4.640 -0.000 0.000 0.241 220 D C 0.058 176.322 176.300 -0.060 0.000 1.257 220 D CA -0.937 52.953 54.000 -0.183 0.000 0.828 220 D CB -0.326 40.443 40.800 -0.053 0.000 1.049 220 D HN 0.400 nan 8.370 nan 0.000 0.490 221 Y N -0.842 119.421 120.300 -0.062 0.000 4.897 221 Y HA -0.321 4.229 4.550 -0.000 0.000 0.263 221 Y C 0.951 176.848 175.900 -0.005 0.000 0.945 221 Y CA 0.960 59.038 58.100 -0.037 0.000 1.858 221 Y CB -2.617 35.837 38.460 -0.009 0.000 1.296 221 Y HN 0.357 nan 8.280 nan 0.000 0.490 222 T N -2.675 111.939 114.554 0.099 0.000 2.913 222 T HA 0.303 4.653 4.350 -0.000 0.000 0.287 222 T C 0.827 175.582 174.700 0.092 0.000 1.008 222 T CA -0.046 62.118 62.100 0.108 0.000 1.067 222 T CB 1.447 70.368 68.868 0.088 0.000 0.996 222 T HN 0.269 nan 8.240 nan 0.000 0.513 223 Y N 1.715 122.023 120.300 0.014 0.000 2.102 223 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 223 Y C 2.020 177.915 175.900 -0.008 0.000 1.178 223 Y CA 2.283 60.385 58.100 0.002 0.000 1.146 223 Y CB -0.380 38.096 38.460 0.027 0.000 0.968 223 Y HN 0.731 nan 8.280 nan 0.000 0.504 224 D N -0.491 119.923 120.400 0.024 0.000 2.117 224 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 224 D C 2.485 178.700 176.300 -0.142 0.000 0.987 224 D CA 1.787 55.741 54.000 -0.078 0.000 0.829 224 D CB -0.481 40.348 40.800 0.048 0.000 0.961 224 D HN 0.540 nan 8.370 nan 0.000 0.460 225 S N 0.062 115.700 115.700 -0.104 0.000 2.399 225 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 225 S C 2.220 176.710 174.600 -0.182 0.000 1.022 225 S CA 1.416 59.539 58.200 -0.128 0.000 0.983 225 S CB -0.755 62.372 63.200 -0.120 0.000 0.803 225 S HN 0.234 nan 8.310 nan 0.000 0.480 226 G N 1.951 110.619 108.800 -0.219 0.000 2.421 226 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 226 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 226 G C 1.420 176.155 174.900 -0.275 0.000 1.171 226 G CA 0.928 45.871 45.100 -0.260 0.000 0.775 226 G HN 0.545 nan 8.290 nan 0.000 0.543 227 I N 0.595 120.957 120.570 -0.347 0.000 2.163 227 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 227 I C 2.768 178.785 176.117 -0.166 0.000 1.085 227 I CA 1.191 62.329 61.300 -0.269 0.000 1.347 227 I CB -0.076 37.759 38.000 -0.275 0.000 1.044 227 I HN 0.161 nan 8.210 nan 0.000 0.408 228 E N 0.640 120.751 120.200 -0.148 0.000 2.150 228 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 228 E C 2.259 178.790 176.600 -0.114 0.000 0.985 228 E CA 1.300 57.635 56.400 -0.109 0.000 0.814 228 E CB -0.196 29.448 29.700 -0.094 0.000 0.752 228 E HN 0.521 nan 8.360 nan 0.000 0.466 229 A N 1.295 124.028 122.820 -0.146 0.000 1.898 229 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 229 A C 2.574 180.078 177.584 -0.134 0.000 1.181 229 A CA 1.669 53.615 52.037 -0.152 0.000 0.620 229 A CB -0.671 18.209 19.000 -0.200 0.000 0.819 229 A HN 0.179 nan 8.150 nan 0.000 0.442 230 V N -1.448 118.384 119.914 -0.136 0.000 2.358 230 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 230 V C 2.248 178.291 176.094 -0.084 0.000 1.047 230 V CA 2.094 64.326 62.300 -0.113 0.000 1.035 230 V CB -1.123 30.637 31.823 -0.105 0.000 0.658 230 V HN 0.639 nan 8.190 nan 0.000 0.452 231 E N 1.477 121.630 120.200 -0.078 0.000 2.058 231 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 231 E C 2.425 178.998 176.600 -0.046 0.000 0.997 231 E CA 2.434 58.801 56.400 -0.055 0.000 0.801 231 E CB -0.167 29.502 29.700 -0.051 0.000 0.746 231 E HN 0.709 nan 8.360 nan 0.000 0.450 232 K N 0.825 121.193 120.400 -0.054 0.000 2.057 232 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 232 K C 2.152 178.737 176.600 -0.025 0.000 1.050 232 K CA 1.394 57.659 56.287 -0.038 0.000 0.935 232 K CB -1.038 31.435 32.500 -0.045 0.000 0.715 232 K HN 0.147 nan 8.250 nan 0.000 0.439 233 L N 0.142 121.336 121.223 -0.048 0.000 2.046 233 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 233 L C 2.593 179.444 176.870 -0.033 0.000 1.077 233 L CA 1.034 55.843 54.840 -0.051 0.000 0.747 233 L CB -0.340 41.649 42.059 -0.118 0.000 0.896 233 L HN 0.264 nan 8.230 nan 0.000 0.432 234 L N -0.639 120.562 121.223 -0.037 0.000 2.551 234 L HA -0.122 4.218 4.340 -0.000 0.000 0.228 234 L C 1.998 178.868 176.870 -0.000 0.000 1.153 234 L CA 0.664 55.492 54.840 -0.020 0.000 0.851 234 L CB -0.329 41.715 42.059 -0.025 0.000 0.959 234 L HN 0.335 nan 8.230 nan 0.000 0.451 235 E N -0.665 119.537 120.200 0.004 0.000 2.400 235 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 235 E C 0.505 177.124 176.600 0.031 0.000 1.012 235 E CA -0.232 56.176 56.400 0.013 0.000 0.875 235 E CB 0.374 30.078 29.700 0.005 0.000 0.859 235 E HN 0.230 nan 8.360 nan 0.000 0.498 236 E N 1.430 121.662 120.200 0.053 0.000 2.459 236 E HA -0.118 4.232 4.350 -0.000 0.000 0.264 236 E C 0.312 176.959 176.600 0.079 0.000 1.055 236 E CA 0.243 56.698 56.400 0.092 0.000 0.957 236 E CB 0.470 30.280 29.700 0.183 0.000 0.952 236 E HN -0.066 nan 8.360 nan 0.000 0.448 237 D N 1.672 122.116 120.400 0.074 0.000 2.157 237 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 237 D C -0.127 176.220 176.300 0.078 0.000 0.995 237 D CA 2.058 56.094 54.000 0.059 0.000 0.860 237 D CB -0.255 40.570 40.800 0.041 0.000 1.016 237 D HN 0.583 nan 8.370 nan 0.000 0.452 238 E N 1.341 121.605 120.200 0.106 0.000 2.003 238 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 238 E C -0.277 176.444 176.600 0.203 0.000 1.132 238 E CA -0.314 56.168 56.400 0.136 0.000 0.888 238 E CB -0.410 29.370 29.700 0.133 0.000 1.056 238 E HN 0.201 nan 8.360 nan 0.000 0.399 239 K N 3.962 124.434 120.400 0.120 0.000 2.401 239 K HA 0.213 4.533 4.320 -0.000 0.000 0.278 239 K C -2.071 174.544 176.600 0.025 0.000 1.018 239 K CA -1.265 55.062 56.287 0.067 0.000 0.981 239 K CB 0.667 33.184 32.500 0.027 0.000 0.933 239 K HN 0.461 nan 8.250 nan 0.000 0.477 240 P HA -0.057 nan 4.420 nan 0.000 0.268 240 P C 0.169 177.406 177.300 -0.106 0.000 1.205 240 P CA 0.011 62.953 63.100 -0.263 0.000 0.771 240 P CB 0.823 32.193 31.700 -0.550 0.000 0.858 241 T N -1.364 113.165 114.554 -0.042 0.000 3.069 241 T HA 0.521 4.871 4.350 -0.000 0.000 0.252 241 T C 0.481 175.060 174.700 -0.201 0.000 1.053 241 T CA -0.091 62.013 62.100 0.007 0.000 0.964 241 T CB 0.099 69.100 68.868 0.221 0.000 1.005 241 T HN 0.604 nan 8.240 nan 0.000 0.532 242 A N 0.977 123.626 122.820 -0.283 0.000 2.594 242 A HA 0.772 5.092 4.320 -0.000 0.000 0.295 242 A C -1.560 175.931 177.584 -0.156 0.000 1.071 242 A CA -1.004 50.821 52.037 -0.354 0.000 0.685 242 A CB 1.240 19.823 19.000 -0.695 0.000 1.285 242 A HN 0.419 nan 8.150 nan 0.000 0.405 243 I N 1.501 122.025 120.570 -0.076 0.000 2.512 243 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 243 I C -1.228 174.965 176.117 0.127 0.000 1.069 243 I CA -0.339 60.959 61.300 -0.004 0.000 1.056 243 I CB 1.884 39.840 38.000 -0.074 0.000 1.229 243 I HN 0.671 nan 8.210 nan 0.000 0.429 244 F N 7.737 127.713 119.950 0.043 0.000 2.396 244 F HA 0.622 5.149 4.527 -0.000 0.000 0.343 244 F C -0.529 175.372 175.800 0.168 0.000 1.104 244 F CA -0.526 57.544 58.000 0.116 0.000 1.161 244 F CB 1.169 40.255 39.000 0.143 0.000 1.146 244 F HN 0.076 nan 8.300 nan 0.000 0.522 245 V N 6.252 125.882 119.914 -0.474 0.000 2.531 245 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 245 V C 0.868 176.564 176.094 -0.664 0.000 1.034 245 V CA -0.284 61.727 62.300 -0.483 0.000 0.865 245 V CB 1.188 32.862 31.823 -0.249 0.000 0.995 245 V HN 0.961 nan 8.190 nan 0.000 0.424 246 G N 3.147 111.638 108.800 -0.515 0.000 2.471 246 G HA2 0.101 4.061 3.960 -0.000 0.000 0.219 246 G HA3 0.101 4.061 3.960 -0.000 0.000 0.219 246 G C 0.588 175.362 174.900 -0.211 0.000 1.125 246 G CA 1.257 46.120 45.100 -0.395 0.000 0.775 246 G HN 0.838 nan 8.290 nan 0.000 0.548 247 T N -4.223 110.272 114.554 -0.098 0.000 2.868 247 T HA 0.407 4.757 4.350 -0.000 0.000 0.306 247 T C -0.106 174.598 174.700 0.008 0.000 1.224 247 T CA -0.499 61.624 62.100 0.038 0.000 1.012 247 T CB 2.035 70.981 68.868 0.130 0.000 1.221 247 T HN -0.185 nan 8.240 nan 0.000 0.499 248 D N 0.409 120.817 120.400 0.013 0.000 2.117 248 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 248 D C 1.736 178.044 176.300 0.013 0.000 0.987 248 D CA 1.477 55.472 54.000 -0.007 0.000 0.829 248 D CB 0.012 40.788 40.800 -0.040 0.000 0.961 248 D HN 0.846 nan 8.370 nan 0.000 0.460 249 E N -0.176 120.053 120.200 0.048 0.000 2.051 249 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 249 E C 2.083 178.734 176.600 0.085 0.000 0.991 249 E CA 0.818 57.275 56.400 0.095 0.000 0.799 249 E CB -0.008 29.768 29.700 0.128 0.000 0.748 249 E HN 0.205 nan 8.360 nan 0.000 0.449 250 M N 0.070 119.679 119.600 0.015 0.000 2.159 250 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 250 M C 2.398 178.625 176.300 -0.121 0.000 1.063 250 M CA 1.357 56.609 55.300 -0.080 0.000 1.110 250 M CB -0.160 32.352 32.600 -0.146 0.000 1.374 250 M HN 0.224 nan 8.290 nan 0.000 0.411 251 A N 0.211 122.976 122.820 -0.090 0.000 1.933 251 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 251 A C 1.968 179.474 177.584 -0.130 0.000 1.175 251 A CA 1.355 53.328 52.037 -0.106 0.000 0.628 251 A CB -0.589 18.369 19.000 -0.069 0.000 0.814 251 A HN 0.350 nan 8.150 nan 0.000 0.444 252 L N -0.214 120.959 121.223 -0.083 0.000 2.056 252 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 252 L C 2.761 179.474 176.870 -0.262 0.000 1.078 252 L CA 1.866 56.616 54.840 -0.150 0.000 0.749 252 L CB -1.088 41.020 42.059 0.081 0.000 0.901 252 L HN 0.391 nan 8.230 nan 0.000 0.433 253 G N -1.146 107.465 108.800 -0.315 0.000 2.440 253 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 253 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 253 G C 1.638 176.306 174.900 -0.388 0.000 1.154 253 G CA 1.092 45.725 45.100 -0.780 0.000 0.767 253 G HN 0.260 nan 8.290 nan 0.000 0.552 254 V N 1.096 120.849 119.914 -0.268 0.000 2.307 254 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 254 V C 2.794 178.801 176.094 -0.144 0.000 1.045 254 V CA 1.574 63.760 62.300 -0.189 0.000 1.024 254 V CB -0.412 31.313 31.823 -0.164 0.000 0.651 254 V HN 0.395 nan 8.190 nan 0.000 0.449 255 I N -0.351 120.120 120.570 -0.164 0.000 2.127 255 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 255 I C 2.437 178.547 176.117 -0.012 0.000 1.075 255 I CA 2.194 63.426 61.300 -0.113 0.000 1.334 255 I CB -0.573 37.328 38.000 -0.164 0.000 1.040 255 I HN 0.430 nan 8.210 nan 0.000 0.405 256 H N -0.356 118.718 119.070 0.005 0.000 2.395 256 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 256 H C 2.385 177.706 175.328 -0.011 0.000 1.070 256 H CA 0.674 56.741 56.048 0.032 0.000 1.356 256 H CB -0.232 29.608 29.762 0.131 0.000 1.401 256 H HN 0.396 nan 8.280 nan 0.000 0.524 257 G N 0.632 109.460 108.800 0.047 0.000 2.422 257 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 257 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 257 G C 1.897 176.797 174.900 -0.001 0.000 1.146 257 G CA 0.727 45.823 45.100 -0.007 0.000 0.769 257 G HN 0.466 nan 8.290 nan 0.000 0.547 258 A N 0.589 123.405 122.820 -0.006 0.000 1.858 258 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 258 A C 2.329 179.927 177.584 0.023 0.000 1.190 258 A CA 1.982 54.018 52.037 -0.002 0.000 0.617 258 A CB -0.561 18.433 19.000 -0.011 0.000 0.827 258 A HN 0.431 nan 8.150 nan 0.000 0.443 259 Q N -0.489 119.342 119.800 0.052 0.000 2.135 259 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 259 Q C 1.451 177.477 176.000 0.044 0.000 0.981 259 Q CA 1.572 57.412 55.803 0.061 0.000 0.856 259 Q CB -0.271 28.530 28.738 0.105 0.000 0.902 259 Q HN 0.607 nan 8.270 nan 0.000 0.425 260 D N -0.097 120.330 120.400 0.044 0.000 2.219 260 D HA -0.114 4.525 4.640 -0.000 0.000 0.205 260 D C 1.850 178.159 176.300 0.016 0.000 0.970 260 D CA 1.456 55.471 54.000 0.026 0.000 0.851 260 D CB -0.140 40.675 40.800 0.026 0.000 0.943 260 D HN 0.254 nan 8.370 nan 0.000 0.488 261 R N 0.465 120.972 120.500 0.012 0.000 2.319 261 R HA 0.384 4.724 4.340 -0.000 0.000 0.204 261 R C 1.648 177.953 176.300 0.010 0.000 0.954 261 R CA 0.936 57.039 56.100 0.007 0.000 1.066 261 R CB -1.162 29.138 30.300 -0.000 0.000 0.991 261 R HN 0.286 nan 8.270 nan 0.000 0.486 262 G N -0.554 108.255 108.800 0.014 0.000 2.159 262 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 262 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 262 G C 0.218 175.128 174.900 0.017 0.000 0.977 262 G CA 0.289 45.398 45.100 0.015 0.000 0.652 262 G HN 0.478 nan 8.290 nan 0.000 0.531 263 L N 0.761 121.994 121.223 0.018 0.000 2.350 263 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 263 L C 0.712 177.597 176.870 0.025 0.000 1.099 263 L CA -0.795 54.056 54.840 0.019 0.000 0.808 263 L CB 1.091 43.157 42.059 0.012 0.000 1.149 263 L HN 0.255 nan 8.230 nan 0.000 0.442 264 N N 1.784 120.501 118.700 0.028 0.000 2.455 264 N HA 0.262 5.002 4.740 -0.000 0.000 0.280 264 N C -1.264 174.266 175.510 0.035 0.000 1.055 264 N CA -0.385 52.685 53.050 0.033 0.000 0.961 264 N CB 1.736 40.242 38.487 0.032 0.000 1.121 264 N HN 0.233 nan 8.380 nan 0.000 0.476 265 V N 5.947 125.884 119.914 0.038 0.000 2.370 265 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 265 V C -1.374 174.747 176.094 0.044 0.000 1.023 265 V CA -1.222 61.101 62.300 0.037 0.000 0.857 265 V CB 1.626 33.467 31.823 0.030 0.000 0.985 265 V HN 0.681 nan 8.190 nan 0.000 0.443 266 P HA 0.087 nan 4.420 nan 0.000 0.257 266 P C 0.632 177.975 177.300 0.071 0.000 1.241 266 P CA 0.246 63.383 63.100 0.061 0.000 0.816 266 P CB 0.514 32.258 31.700 0.073 0.000 1.150 267 N N 0.776 119.511 118.700 0.058 0.000 2.188 267 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 267 N C 1.180 176.728 175.510 0.064 0.000 1.018 267 N CA 1.281 54.365 53.050 0.057 0.000 0.858 267 N CB -0.390 38.121 38.487 0.041 0.000 0.989 267 N HN 0.212 nan 8.380 nan 0.000 0.426 268 D N -0.225 120.207 120.400 0.054 0.000 2.277 268 D HA 0.101 4.741 4.640 -0.000 0.000 0.209 268 D C 0.101 176.433 176.300 0.054 0.000 0.970 268 D CA 0.210 54.240 54.000 0.051 0.000 0.874 268 D CB 0.711 41.530 40.800 0.033 0.000 0.982 268 D HN 0.072 nan 8.370 nan 0.000 0.504 269 L N 1.045 122.293 121.223 0.041 0.000 2.516 269 L HA 0.263 4.603 4.340 -0.000 0.000 0.267 269 L C -1.217 175.650 176.870 -0.004 0.000 0.957 269 L CA -0.401 54.440 54.840 0.003 0.000 0.860 269 L CB 2.322 44.369 42.059 -0.020 0.000 1.265 269 L HN -0.290 nan 8.230 nan 0.000 0.403 270 E N 5.022 125.187 120.200 -0.060 0.000 2.197 270 E HA 0.567 4.917 4.350 -0.000 0.000 0.281 270 E C -1.078 175.489 176.600 -0.055 0.000 0.995 270 E CA -0.467 55.908 56.400 -0.041 0.000 0.808 270 E CB 2.163 31.850 29.700 -0.022 0.000 1.093 270 E HN 0.455 nan 8.360 nan 0.000 0.394 271 I N 3.589 124.160 120.570 0.003 0.000 2.608 271 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 271 I C -0.516 175.642 176.117 0.069 0.000 1.049 271 I CA -0.504 60.807 61.300 0.018 0.000 1.063 271 I CB 1.632 39.624 38.000 -0.013 0.000 1.248 271 I HN 0.348 nan 8.210 nan 0.000 0.424 272 I N 3.512 124.161 120.570 0.132 0.000 2.647 272 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 272 I C 0.259 176.511 176.117 0.226 0.000 1.078 272 I CA -0.361 61.053 61.300 0.190 0.000 1.048 272 I CB 2.187 40.346 38.000 0.266 0.000 1.239 272 I HN 0.701 nan 8.210 nan 0.000 0.421 273 G N 3.853 112.746 108.800 0.155 0.000 3.039 273 G HA2 0.740 4.700 3.960 -0.000 0.000 0.159 273 G HA3 0.740 4.700 3.960 -0.000 0.000 0.159 273 G C -1.670 173.384 174.900 0.258 0.000 1.284 273 G CA -0.291 44.875 45.100 0.110 0.000 0.996 273 G HN 0.391 nan 8.290 nan 0.000 0.592 274 F N -1.620 118.313 119.950 -0.028 0.000 2.708 274 F HA 0.377 4.904 4.527 -0.000 0.000 0.309 274 F C -0.472 175.268 175.800 -0.100 0.000 1.120 274 F CA -0.235 57.763 58.000 -0.003 0.000 0.978 274 F CB 2.058 41.078 39.000 0.033 0.000 1.283 274 F HN 0.567 nan 8.300 nan 0.000 0.439 275 D N 1.318 121.668 120.400 -0.083 0.000 2.603 275 D HA -0.258 4.382 4.640 -0.000 0.000 0.180 275 D C 0.235 176.326 176.300 -0.348 0.000 0.972 275 D CA 1.672 55.532 54.000 -0.233 0.000 1.022 275 D CB -1.136 39.434 40.800 -0.384 0.000 1.079 275 D HN 0.715 nan 8.370 nan 0.000 0.455 276 N N 0.279 118.835 118.700 -0.241 0.000 2.714 276 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 276 N C -0.263 175.129 175.510 -0.196 0.000 1.014 276 N CA 1.636 54.573 53.050 -0.188 0.000 0.735 276 N CB -0.887 37.504 38.487 -0.161 0.000 0.924 276 N HN 0.661 nan 8.380 nan 0.000 0.540 277 T N -4.336 110.077 114.554 -0.235 0.000 2.726 277 T HA 0.507 4.857 4.350 -0.000 0.000 0.294 277 T C 1.836 176.508 174.700 -0.048 0.000 1.013 277 T CA 0.468 62.455 62.100 -0.190 0.000 0.996 277 T CB 0.884 69.639 68.868 -0.189 0.000 1.016 277 T HN 0.521 nan 8.240 nan 0.000 0.529 278 R N -0.120 120.395 120.500 0.024 0.000 2.170 278 R HA -0.022 4.318 4.340 -0.000 0.000 0.242 278 R C 2.285 178.596 176.300 0.019 0.000 1.145 278 R CA 1.828 57.947 56.100 0.032 0.000 0.984 278 R CB -1.792 28.542 30.300 0.057 0.000 0.869 278 R HN 0.635 nan 8.270 nan 0.000 0.455 279 L N 1.351 122.584 121.223 0.017 0.000 2.141 279 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 279 L C 2.912 179.786 176.870 0.007 0.000 1.094 279 L CA 2.347 57.197 54.840 0.018 0.000 0.763 279 L CB -0.521 41.554 42.059 0.027 0.000 0.908 279 L HN 0.626 nan 8.230 nan 0.000 0.437 280 S N -1.791 113.902 115.700 -0.012 0.000 2.419 280 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 280 S C 1.672 176.271 174.600 -0.003 0.000 1.019 280 S CA 1.464 59.654 58.200 -0.017 0.000 0.982 280 S CB -0.970 62.206 63.200 -0.040 0.000 0.789 280 S HN 0.583 nan 8.310 nan 0.000 0.490 281 T N -1.948 112.607 114.554 0.003 0.000 3.145 281 T HA 0.438 4.788 4.350 -0.000 0.000 0.255 281 T C 0.747 175.461 174.700 0.022 0.000 1.039 281 T CA -0.342 61.765 62.100 0.012 0.000 0.928 281 T CB -0.342 68.532 68.868 0.010 0.000 1.029 281 T HN 0.372 nan 8.240 nan 0.000 0.554 282 M N 2.059 121.674 119.600 0.026 0.000 2.771 282 M HA 0.357 4.837 4.480 -0.000 0.000 0.341 282 M C -0.918 175.417 176.300 0.059 0.000 1.226 282 M CA -0.366 54.955 55.300 0.035 0.000 0.955 282 M CB 0.866 33.484 32.600 0.028 0.000 1.318 282 M HN 0.152 nan 8.290 nan 0.000 0.514 283 V N -1.863 118.090 119.914 0.064 0.000 3.130 283 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 283 V C -0.593 175.554 176.094 0.089 0.000 1.158 283 V CA -1.141 61.223 62.300 0.108 0.000 1.029 283 V CB 2.310 34.166 31.823 0.055 0.000 1.057 283 V HN 0.134 nan 8.190 nan 0.000 0.436 284 R N 1.938 122.511 120.500 0.122 0.000 2.513 284 R HA 0.583 4.923 4.340 -0.000 0.000 0.301 284 R C -2.944 173.413 176.300 0.095 0.000 0.968 284 R CA -2.088 54.064 56.100 0.087 0.000 0.872 284 R CB 2.076 32.418 30.300 0.070 0.000 1.177 284 R HN 0.598 nan 8.270 nan 0.000 0.444 285 P HA 0.083 nan 4.420 nan 0.000 0.271 285 P C -0.449 176.877 177.300 0.044 0.000 1.218 285 P CA -0.364 62.767 63.100 0.052 0.000 0.780 285 P CB 0.879 32.608 31.700 0.048 0.000 0.901 286 Q N 0.484 120.308 119.800 0.040 0.000 2.386 286 Q HA 0.127 4.467 4.340 -0.000 0.000 0.282 286 Q C -0.011 176.004 176.000 0.025 0.000 1.050 286 Q CA 0.078 55.899 55.803 0.031 0.000 0.918 286 Q CB 0.292 29.047 28.738 0.029 0.000 1.266 286 Q HN 0.426 nan 8.270 nan 0.000 0.423 287 L N 2.515 123.744 121.223 0.010 0.000 2.265 287 L HA 0.216 4.556 4.340 -0.000 0.000 0.288 287 L C -0.414 176.452 176.870 -0.006 0.000 1.058 287 L CA -0.187 54.654 54.840 0.002 0.000 0.809 287 L CB 1.160 43.211 42.059 -0.013 0.000 1.179 287 L HN 0.640 nan 8.230 nan 0.000 0.429 288 T N 3.308 117.866 114.554 0.007 0.000 2.888 288 T HA 0.150 4.500 4.350 -0.000 0.000 0.301 288 T C -0.031 174.626 174.700 -0.072 0.000 1.001 288 T CA 0.271 62.349 62.100 -0.036 0.000 1.147 288 T CB 0.620 69.503 68.868 0.025 0.000 0.931 288 T HN 0.636 nan 8.240 nan 0.000 0.541 289 S N 2.361 117.968 115.700 -0.156 0.000 2.533 289 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 289 S C -0.688 173.760 174.600 -0.254 0.000 1.143 289 S CA -0.821 57.295 58.200 -0.139 0.000 0.891 289 S CB 1.050 64.185 63.200 -0.108 0.000 1.105 289 S HN 0.435 nan 8.310 nan 0.000 0.468 290 V N 4.406 124.120 119.914 -0.334 0.000 2.529 290 V HA 0.223 4.343 4.120 -0.000 0.000 0.292 290 V C 0.079 175.899 176.094 -0.456 0.000 1.028 290 V CA -0.092 61.894 62.300 -0.523 0.000 1.074 290 V CB 0.892 32.070 31.823 -1.075 0.000 0.958 290 V HN 0.647 nan 8.190 nan 0.000 0.481 291 V N 6.114 125.855 119.914 -0.290 0.000 2.394 291 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 291 V C 0.172 176.182 176.094 -0.140 0.000 1.031 291 V CA -0.642 61.543 62.300 -0.191 0.000 0.881 291 V CB 1.289 33.040 31.823 -0.119 0.000 0.982 291 V HN 0.892 nan 8.190 nan 0.000 0.451 292 Q N 5.674 125.407 119.800 -0.110 0.000 2.230 292 Q HA 0.381 4.720 4.340 -0.000 0.000 0.248 292 Q C -2.324 173.678 176.000 0.003 0.000 0.915 292 Q CA -1.794 53.986 55.803 -0.038 0.000 0.900 292 Q CB 1.702 30.439 28.738 -0.002 0.000 1.229 292 Q HN 0.502 nan 8.270 nan 0.000 0.439 293 P HA 0.121 nan 4.420 nan 0.000 0.234 293 P C 0.270 177.623 177.300 0.087 0.000 1.799 293 P CA -0.153 62.979 63.100 0.053 0.000 1.118 293 P CB 0.392 32.119 31.700 0.045 0.000 1.827 294 M N 0.701 120.362 119.600 0.103 0.000 2.149 294 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 294 M C 1.736 178.108 176.300 0.119 0.000 1.064 294 M CA 1.789 57.158 55.300 0.115 0.000 1.102 294 M CB -1.277 31.403 32.600 0.133 0.000 1.369 294 M HN 0.265 nan 8.290 nan 0.000 0.408 295 Y N 1.521 121.843 120.300 0.037 0.000 2.200 295 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 295 Y C 1.912 177.830 175.900 0.030 0.000 1.137 295 Y CA 1.719 59.839 58.100 0.033 0.000 1.163 295 Y CB -0.075 38.401 38.460 0.026 0.000 0.988 295 Y HN 0.235 nan 8.280 nan 0.000 0.518 296 D N 0.443 120.980 120.400 0.228 0.000 2.117 296 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 296 D C 2.235 178.552 176.300 0.029 0.000 0.982 296 D CA 1.789 55.867 54.000 0.129 0.000 0.828 296 D CB -0.368 40.508 40.800 0.127 0.000 0.967 296 D HN 0.465 nan 8.370 nan 0.000 0.464 297 I N 0.946 121.537 120.570 0.035 0.000 2.264 297 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 297 I C 2.492 178.607 176.117 -0.004 0.000 1.111 297 I CA 1.361 62.677 61.300 0.027 0.000 1.382 297 I CB -0.417 37.614 38.000 0.052 0.000 1.060 297 I HN 0.020 nan 8.210 nan 0.000 0.418 298 G N 0.385 109.154 108.800 -0.052 0.000 2.404 298 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 298 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 298 G C 1.886 176.706 174.900 -0.133 0.000 1.174 298 G CA 0.771 45.813 45.100 -0.096 0.000 0.780 298 G HN 0.473 nan 8.290 nan 0.000 0.537 299 A N 0.198 122.892 122.820 -0.210 0.000 1.865 299 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 299 A C 2.618 180.155 177.584 -0.078 0.000 1.191 299 A CA 2.097 54.032 52.037 -0.170 0.000 0.623 299 A CB -0.891 18.017 19.000 -0.153 0.000 0.826 299 A HN 0.278 nan 8.150 nan 0.000 0.444 300 V N -0.147 119.745 119.914 -0.037 0.000 2.343 300 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 300 V C 3.067 179.157 176.094 -0.008 0.000 1.051 300 V CA 1.893 64.186 62.300 -0.012 0.000 1.036 300 V CB -1.276 30.553 31.823 0.011 0.000 0.654 300 V HN 0.649 nan 8.190 nan 0.000 0.451 301 A N -0.465 122.356 122.820 0.000 0.000 1.892 301 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 301 A C 2.173 179.761 177.584 0.007 0.000 1.188 301 A CA 2.678 54.728 52.037 0.023 0.000 0.631 301 A CB -0.592 18.424 19.000 0.028 0.000 0.822 301 A HN 0.477 nan 8.150 nan 0.000 0.447 302 M N -0.421 119.157 119.600 -0.036 0.000 2.159 302 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 302 M C 2.042 178.276 176.300 -0.109 0.000 1.063 302 M CA 1.500 56.762 55.300 -0.062 0.000 1.110 302 M CB -0.425 32.117 32.600 -0.097 0.000 1.374 302 M HN 0.396 nan 8.290 nan 0.000 0.411 303 R N -0.934 119.494 120.500 -0.121 0.000 2.062 303 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 303 R C 2.105 178.362 176.300 -0.071 0.000 1.128 303 R CA 1.412 57.427 56.100 -0.141 0.000 0.960 303 R CB -0.861 29.390 30.300 -0.081 0.000 0.855 303 R HN 0.324 nan 8.270 nan 0.000 0.432 304 L N 1.228 122.435 121.223 -0.026 0.000 2.017 304 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 304 L C 2.149 179.069 176.870 0.084 0.000 1.073 304 L CA 1.453 56.290 54.840 -0.004 0.000 0.745 304 L CB -0.657 41.446 42.059 0.074 0.000 0.894 304 L HN 0.107 nan 8.230 nan 0.000 0.432 305 L N -0.953 120.349 121.223 0.131 0.000 2.043 305 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 305 L C 2.343 179.284 176.870 0.118 0.000 1.075 305 L CA 2.552 57.494 54.840 0.171 0.000 0.752 305 L CB -1.142 40.966 42.059 0.082 0.000 0.891 305 L HN 0.371 nan 8.230 nan 0.000 0.432 306 T N -0.887 113.691 114.554 0.040 0.000 2.684 306 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 306 T C 1.931 176.655 174.700 0.041 0.000 1.036 306 T CA 1.682 63.813 62.100 0.052 0.000 1.148 306 T CB -0.225 68.652 68.868 0.015 0.000 0.863 306 T HN 0.151 nan 8.240 nan 0.000 0.436 307 K N 0.257 120.638 120.400 -0.032 0.000 2.044 307 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 307 K C 1.955 178.483 176.600 -0.119 0.000 1.049 307 K CA 1.575 57.793 56.287 -0.115 0.000 0.927 307 K CB -0.511 31.835 32.500 -0.256 0.000 0.713 307 K HN 0.435 nan 8.250 nan 0.000 0.443 308 Y N -0.304 120.000 120.300 0.008 0.000 2.163 308 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 308 Y C 2.268 178.166 175.900 -0.004 0.000 1.136 308 Y CA 1.497 59.597 58.100 0.001 0.000 1.147 308 Y CB -0.342 38.115 38.460 -0.005 0.000 0.987 308 Y HN 0.007 nan 8.280 nan 0.000 0.509 309 M N -0.157 119.533 119.600 0.150 0.000 2.149 309 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 309 M C 1.017 177.344 176.300 0.044 0.000 1.064 309 M CA 1.558 56.893 55.300 0.058 0.000 1.102 309 M CB -0.252 32.344 32.600 -0.006 0.000 1.369 309 M HN 0.160 nan 8.290 nan 0.000 0.408 310 N N 0.242 118.975 118.700 0.055 0.000 2.398 310 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 310 N C -0.201 175.333 175.510 0.041 0.000 1.122 310 N CA 0.378 53.460 53.050 0.053 0.000 0.866 310 N CB 0.207 38.737 38.487 0.072 0.000 0.970 310 N HN 0.118 nan 8.380 nan 0.000 0.462 311 K N -0.108 120.321 120.400 0.047 0.000 3.160 311 K HA -0.194 4.126 4.320 -0.000 0.000 0.280 311 K C -0.656 175.958 176.600 0.022 0.000 1.154 311 K CA 0.618 56.932 56.287 0.046 0.000 0.822 311 K CB -1.992 30.531 32.500 0.038 0.000 1.239 311 K HN 0.518 nan 8.250 nan 0.000 0.489 312 E N 0.977 121.174 120.200 -0.006 0.000 2.343 312 E HA 0.125 4.475 4.350 -0.000 0.000 0.269 312 E C 0.542 177.105 176.600 -0.061 0.000 1.047 312 E CA -0.072 56.310 56.400 -0.030 0.000 0.874 312 E CB 0.665 30.341 29.700 -0.040 0.000 1.033 312 E HN 0.226 nan 8.360 nan 0.000 0.409 313 T N 0.030 114.559 114.554 -0.042 0.000 2.769 313 T HA 0.023 4.373 4.350 -0.000 0.000 0.293 313 T C 0.771 175.422 174.700 -0.082 0.000 0.931 313 T CA -0.561 61.515 62.100 -0.041 0.000 1.139 313 T CB 0.829 69.688 68.868 -0.016 0.000 0.881 313 T HN 0.307 nan 8.240 nan 0.000 0.532 314 V N 2.840 122.679 119.914 -0.124 0.000 2.302 314 V HA 0.051 4.171 4.120 -0.000 0.000 0.243 314 V C 0.260 176.304 176.094 -0.083 0.000 1.036 314 V CA 1.551 63.739 62.300 -0.186 0.000 1.020 314 V CB -1.090 30.517 31.823 -0.360 0.000 0.657 314 V HN 1.159 nan 8.190 nan 0.000 0.453 315 D N 1.206 121.586 120.400 -0.033 0.000 4.733 315 D HA -0.157 4.483 4.640 -0.000 0.000 0.239 315 D C -0.026 176.275 176.300 0.002 0.000 1.075 315 D CA 1.252 55.248 54.000 -0.006 0.000 1.258 315 D CB -1.392 39.403 40.800 -0.009 0.000 0.761 315 D HN 0.892 nan 8.370 nan 0.000 0.378 316 S N 0.234 115.949 115.700 0.025 0.000 3.080 316 S HA -0.132 4.338 4.470 -0.000 0.000 0.790 316 S C 0.961 175.599 174.600 0.063 0.000 0.736 316 S CA 0.922 59.145 58.200 0.038 0.000 1.493 316 S CB -0.737 62.478 63.200 0.025 0.000 1.047 316 S HN 1.005 nan 8.310 nan 0.000 0.709 317 S N 4.140 119.900 115.700 0.099 0.000 2.502 317 S HA 0.363 4.833 4.470 -0.000 0.000 0.215 317 S C 0.518 175.194 174.600 0.126 0.000 1.009 317 S CA 0.093 58.392 58.200 0.165 0.000 0.908 317 S CB 0.008 63.316 63.200 0.180 0.000 0.801 317 S HN 0.693 nan 8.310 nan 0.000 0.505 318 I N 2.921 123.544 120.570 0.088 0.000 2.337 318 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 318 I C -1.020 175.136 176.117 0.066 0.000 1.041 318 I CA -0.681 60.666 61.300 0.078 0.000 1.199 318 I CB 1.581 39.623 38.000 0.069 0.000 1.370 318 I HN -0.033 nan 8.210 nan 0.000 0.470 319 V N 6.153 126.106 119.914 0.066 0.000 2.407 319 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 319 V C 0.096 176.215 176.094 0.043 0.000 1.037 319 V CA -0.536 61.793 62.300 0.049 0.000 0.900 319 V CB 1.462 33.312 31.823 0.045 0.000 0.983 319 V HN 0.642 nan 8.190 nan 0.000 0.459 320 E N 4.876 125.094 120.200 0.030 0.000 2.191 320 E HA 0.558 4.908 4.350 -0.000 0.000 0.263 320 E C -1.205 175.399 176.600 0.008 0.000 0.881 320 E CA -0.515 55.897 56.400 0.020 0.000 0.757 320 E CB 2.174 31.890 29.700 0.026 0.000 1.147 320 E HN 0.524 nan 8.360 nan 0.000 0.414 321 L N 4.123 125.347 121.223 0.001 0.000 2.344 321 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 321 L C -1.995 174.862 176.870 -0.023 0.000 1.035 321 L CA -2.280 52.556 54.840 -0.006 0.000 0.807 321 L CB 0.960 43.021 42.059 0.004 0.000 1.237 321 L HN 0.309 nan 8.230 nan 0.000 0.442 322 P HA 0.060 nan 4.420 nan 0.000 0.268 322 P C -1.193 176.033 177.300 -0.124 0.000 1.205 322 P CA 0.154 63.163 63.100 -0.151 0.000 0.771 322 P CB 0.407 32.021 31.700 -0.143 0.000 0.858 323 H N 1.831 120.862 119.070 -0.065 0.000 2.693 323 H HA 0.747 5.303 4.556 -0.000 0.000 0.348 323 H C 0.053 175.329 175.328 -0.086 0.000 1.222 323 H CA -0.967 55.024 56.048 -0.096 0.000 1.270 323 H CB 1.882 31.565 29.762 -0.132 0.000 1.798 323 H HN 0.509 nan 8.280 nan 0.000 0.592 324 R N 0.135 120.666 120.500 0.053 0.000 2.870 324 R HA 0.667 5.007 4.340 -0.000 0.000 0.262 324 R C -1.458 174.814 176.300 -0.047 0.000 1.112 324 R CA -0.996 55.111 56.100 0.012 0.000 0.976 324 R CB 1.302 31.582 30.300 -0.034 0.000 1.261 324 R HN 0.496 nan 8.270 nan 0.000 0.453 325 I N 0.727 121.214 120.570 -0.138 0.000 2.466 325 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 325 I C -0.863 174.995 176.117 -0.433 0.000 1.026 325 I CA -0.933 60.114 61.300 -0.422 0.000 1.078 325 I CB 2.166 39.700 38.000 -0.775 0.000 1.249 325 I HN 0.630 nan 8.210 nan 0.000 0.429 326 E N 6.408 126.397 120.200 -0.352 0.000 2.001 326 E HA 0.286 4.636 4.350 -0.000 0.000 0.279 326 E C -1.328 175.122 176.600 -0.250 0.000 1.045 326 E CA -0.256 56.025 56.400 -0.198 0.000 0.833 326 E CB 0.192 29.823 29.700 -0.114 0.000 1.077 326 E HN 0.208 nan 8.360 nan 0.000 0.397 327 F N 4.634 124.586 119.950 0.003 0.000 2.471 327 F HA 0.319 4.846 4.527 -0.000 0.000 0.365 327 F C 1.343 177.150 175.800 0.011 0.000 1.095 327 F CA -0.030 57.977 58.000 0.011 0.000 1.174 327 F CB 0.657 39.665 39.000 0.013 0.000 1.105 327 F HN 0.331 nan 8.300 nan 0.000 0.535 328 R N 1.568 122.158 120.500 0.151 0.000 3.237 328 R HA 0.318 4.658 4.340 -0.000 0.000 0.193 328 R C 0.502 176.865 176.300 0.104 0.000 1.551 328 R CA -0.753 55.406 56.100 0.098 0.000 0.855 328 R CB 0.178 30.506 30.300 0.047 0.000 2.062 328 R HN 0.312 nan 8.270 nan 0.000 0.507 329 Q N 0.321 120.165 119.800 0.073 0.000 2.356 329 Q HA 0.049 4.389 4.340 -0.000 0.000 0.205 329 Q C 1.461 177.502 176.000 0.068 0.000 0.901 329 Q CA 0.522 56.366 55.803 0.068 0.000 0.938 329 Q CB 0.639 29.409 28.738 0.052 0.000 1.081 329 Q HN 0.554 nan 8.270 nan 0.000 0.517 330 S N -1.216 114.524 115.700 0.067 0.000 2.527 330 S HA 0.006 4.476 4.470 -0.000 0.000 0.222 330 S C 1.032 175.678 174.600 0.076 0.000 0.985 330 S CA 0.359 58.594 58.200 0.058 0.000 0.921 330 S CB -0.273 62.950 63.200 0.039 0.000 0.772 330 S HN 0.311 nan 8.310 nan 0.000 0.529 331 T N -1.368 113.253 114.554 0.112 0.000 2.952 331 T HA 0.776 5.126 4.350 -0.000 0.000 0.286 331 T C -0.078 174.692 174.700 0.118 0.000 1.024 331 T CA -0.436 61.747 62.100 0.138 0.000 1.029 331 T CB 1.443 70.440 68.868 0.215 0.000 1.094 331 T HN 0.482 nan 8.240 nan 0.000 0.515 332 K N 0.000 120.464 120.400 0.107 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.329 56.287 0.071 0.000 0.838 332 K CB 0.000 32.539 32.500 0.065 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543