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 1zkd_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDQTALATEI KRLIKAAGPX PVWRYXELCL GHPEHGYYVT RXXXXXXXXF DATA SEQUENCE TTSPEISQXF GELLGLWSAS VWKAADEPQT LRLIEIGPGR GTXXADALRA DATA SEQUENCE LRVLPILYQS LSVHLVEINP VLRQKQQTLL AGIRNIHWHD SFEDVPEGPA DATA SEQUENCE VILANEYFDV LPIHQAIKRE TGWHERVIEI GASGELVFGV AADPIPGFEA DATA SEQUENCE LLPPLARLSP PGAVFEWRPD TEILKIASRV RDQGGAALII DYGHLRSDVG DATA SEQUENCE DTFQAIASHS YADPLQHPGR ADLTAHVDFD ALGRAAESIG ARAHGPVTQG DATA SEQUENCE AFLKRLGIET RALSLXAKAT PQVSEDIAGA LQRLTGEGRG AXGSXFKVIG DATA SEQUENCE VSDPKIETLV ALSDD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.099 176.117 -0.031 0.000 1.063 2 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 2 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 3 D N 3.697 124.075 120.400 -0.037 0.000 2.493 3 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 3 D C 0.980 177.256 176.300 -0.039 0.000 1.142 3 D CA 0.535 54.508 54.000 -0.045 0.000 0.872 3 D CB 1.648 42.416 40.800 -0.053 0.000 1.173 3 D HN 0.399 nan 8.370 nan 0.000 0.467 4 Q N 0.932 120.705 119.800 -0.044 0.000 2.173 4 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 4 Q C 0.619 176.634 176.000 0.026 0.000 0.989 4 Q CA 1.437 57.228 55.803 -0.021 0.000 0.872 4 Q CB 0.277 28.952 28.738 -0.104 0.000 0.909 4 Q HN 0.728 nan 8.270 nan 0.000 0.420 5 T N -6.897 107.646 114.554 -0.018 0.000 2.787 5 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 5 T C 0.428 175.052 174.700 -0.127 0.000 1.221 5 T CA -0.458 61.617 62.100 -0.041 0.000 1.006 5 T CB 1.029 69.887 68.868 -0.016 0.000 1.328 5 T HN -0.046 nan 8.240 nan 0.000 0.509 6 A N 0.192 122.877 122.820 -0.224 0.000 1.930 6 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 6 A C 2.098 179.393 177.584 -0.482 0.000 1.175 6 A CA 1.596 53.383 52.037 -0.415 0.000 0.627 6 A CB -0.983 17.593 19.000 -0.707 0.000 0.815 6 A HN 0.835 nan 8.150 nan 0.000 0.443 7 L N -0.273 120.700 121.223 -0.417 0.000 2.093 7 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 7 L C 2.611 179.404 176.870 -0.130 0.000 1.085 7 L CA 1.922 56.601 54.840 -0.268 0.000 0.755 7 L CB -0.785 41.184 42.059 -0.151 0.000 0.904 7 L HN 0.335 nan 8.230 nan 0.000 0.435 8 A N -1.311 121.450 122.820 -0.098 0.000 1.908 8 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 8 A C 2.258 179.811 177.584 -0.051 0.000 1.181 8 A CA 2.434 54.445 52.037 -0.045 0.000 0.627 8 A CB -1.259 17.714 19.000 -0.045 0.000 0.818 8 A HN 0.515 nan 8.150 nan 0.000 0.445 9 T N -0.502 114.003 114.554 -0.082 0.000 2.708 9 T HA -0.152 4.197 4.350 -0.000 0.000 0.266 9 T C 1.895 176.568 174.700 -0.046 0.000 1.037 9 T CA 1.747 63.806 62.100 -0.067 0.000 1.146 9 T CB -0.250 68.567 68.868 -0.085 0.000 0.865 9 T HN 0.666 nan 8.240 nan 0.000 0.435 10 E N 1.117 121.284 120.200 -0.056 0.000 2.077 10 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 10 E C 2.002 178.611 176.600 0.016 0.000 0.989 10 E CA 1.104 57.501 56.400 -0.005 0.000 0.800 10 E CB -0.548 29.162 29.700 0.016 0.000 0.746 10 E HN 0.540 nan 8.360 nan 0.000 0.452 11 I N 0.418 120.996 120.570 0.013 0.000 2.179 11 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 11 I C 2.326 178.447 176.117 0.007 0.000 1.088 11 I CA 1.486 62.805 61.300 0.030 0.000 1.357 11 I CB -0.300 37.745 38.000 0.075 0.000 1.051 11 I HN 0.086 nan 8.210 nan 0.000 0.409 12 K N 0.302 120.697 120.400 -0.008 0.000 2.103 12 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 12 K C 2.271 178.861 176.600 -0.016 0.000 1.048 12 K CA 1.314 57.588 56.287 -0.021 0.000 0.930 12 K CB -0.258 32.225 32.500 -0.029 0.000 0.716 12 K HN 0.239 nan 8.250 nan 0.000 0.444 13 R N 1.186 121.680 120.500 -0.010 0.000 2.075 13 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 13 R C 2.141 178.440 176.300 -0.002 0.000 1.126 13 R CA 1.012 57.109 56.100 -0.005 0.000 0.963 13 R CB -0.143 30.158 30.300 0.002 0.000 0.858 13 R HN 0.126 nan 8.270 nan 0.000 0.435 14 L N 0.327 121.551 121.223 0.002 0.000 2.201 14 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 14 L C 2.226 179.087 176.870 -0.014 0.000 1.105 14 L CA 0.912 55.751 54.840 -0.002 0.000 0.775 14 L CB -0.172 41.889 42.059 0.002 0.000 0.913 14 L HN 0.265 nan 8.230 nan 0.000 0.440 15 I N -0.453 120.106 120.570 -0.019 0.000 2.333 15 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 15 I C 2.365 178.469 176.117 -0.021 0.000 1.106 15 I CA 1.156 62.439 61.300 -0.027 0.000 1.411 15 I CB -0.167 37.811 38.000 -0.037 0.000 1.082 15 I HN 0.162 nan 8.210 nan 0.000 0.420 16 K N 0.956 121.345 120.400 -0.017 0.000 2.148 16 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 16 K C 2.154 178.749 176.600 -0.008 0.000 1.050 16 K CA 1.394 57.673 56.287 -0.013 0.000 0.942 16 K CB -0.137 32.355 32.500 -0.012 0.000 0.724 16 K HN 0.301 nan 8.250 nan 0.000 0.446 17 A N 1.015 123.831 122.820 -0.006 0.000 1.878 17 A HA 0.098 4.418 4.320 -0.000 0.000 0.213 17 A C 2.126 179.709 177.584 -0.002 0.000 1.192 17 A CA 1.402 53.438 52.037 -0.002 0.000 0.619 17 A CB -0.176 18.825 19.000 0.001 0.000 0.837 17 A HN 0.271 nan 8.150 nan 0.000 0.446 18 A N -1.902 120.914 122.820 -0.006 0.000 2.343 18 A HA 0.524 4.844 4.320 -0.000 0.000 0.223 18 A C 1.244 178.824 177.584 -0.008 0.000 1.214 18 A CA 1.099 53.133 52.037 -0.005 0.000 0.900 18 A CB -0.510 18.486 19.000 -0.008 0.000 0.942 18 A HN 2.082 nan 8.150 nan 0.000 0.507 19 G N -0.621 108.172 108.800 -0.013 0.000 2.631 19 G HA2 0.023 3.983 3.960 -0.000 0.000 0.504 19 G HA3 0.023 3.983 3.960 -0.000 0.000 0.504 19 G C -2.829 172.055 174.900 -0.026 0.000 1.306 19 G CA -0.545 44.547 45.100 -0.013 0.000 0.897 19 G HN 0.232 nan 8.290 nan 0.000 0.520 23 V N 0.766 120.533 119.914 -0.246 0.000 2.324 23 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 23 V C 2.458 178.374 176.094 -0.296 0.000 1.060 23 V CA 2.642 64.812 62.300 -0.216 0.000 1.042 23 V CB -0.945 30.765 31.823 -0.187 0.000 0.650 23 V HN 0.807 nan 8.190 nan 0.000 0.450 24 W N 1.076 122.140 121.300 -0.394 0.000 2.342 24 W HA -0.243 4.417 4.660 -0.000 0.000 0.297 24 W C 2.324 178.687 176.519 -0.261 0.000 1.213 24 W CA 1.454 58.514 57.345 -0.474 0.000 1.251 24 W CB -0.978 27.858 29.460 -1.038 0.000 1.136 24 W HN 0.162 nan 8.180 nan 0.000 0.526 25 R N 0.771 120.617 120.500 -1.090 0.000 2.075 25 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 25 R C 1.380 177.488 176.300 -0.321 0.000 1.126 25 R CA 1.085 56.629 56.100 -0.927 0.000 0.963 25 R CB -1.559 28.005 30.300 -1.228 0.000 0.858 25 R HN 0.279 nan 8.270 nan 0.000 0.435 29 L N 1.375 122.567 121.223 -0.051 0.000 2.056 29 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 29 L C 2.463 179.320 176.870 -0.022 0.000 1.078 29 L CA 1.482 56.314 54.840 -0.014 0.000 0.749 29 L CB -0.345 41.700 42.059 -0.023 0.000 0.901 29 L HN 0.406 nan 8.230 nan 0.000 0.433 30 C N -0.227 118.958 119.300 -0.191 0.000 2.411 30 C HA -0.156 4.304 4.460 -0.000 0.000 0.279 30 C C 2.649 177.608 174.990 -0.052 0.000 1.288 30 C CA 0.737 59.636 59.018 -0.198 0.000 1.764 30 C CB -0.758 26.747 27.740 -0.393 0.000 1.974 30 C HN 0.431 nan 8.230 nan 0.000 0.498 31 L N -0.673 120.548 121.223 -0.004 0.000 2.253 31 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 31 L C 2.423 179.424 176.870 0.218 0.000 1.078 31 L CA 1.519 56.404 54.840 0.076 0.000 0.805 31 L CB -0.667 41.489 42.059 0.162 0.000 0.963 31 L HN 0.400 nan 8.230 nan 0.000 0.459 32 G N -2.667 106.242 108.800 0.181 0.000 3.324 32 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.251 32 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.251 32 G C 0.290 175.271 174.900 0.134 0.000 1.072 32 G CA -0.292 44.916 45.100 0.180 0.000 0.787 32 G HN 0.150 nan 8.290 nan 0.000 0.537 33 H N 1.895 120.997 119.070 0.052 0.000 3.107 33 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 33 H C -1.465 173.869 175.328 0.010 0.000 0.981 33 H CA -1.173 54.895 56.048 0.034 0.000 1.443 33 H CB 1.651 31.444 29.762 0.052 0.000 1.479 33 H HN -0.006 nan 8.280 nan 0.000 0.564 34 P HA -0.154 nan 4.420 nan 0.000 0.219 34 P C 0.999 178.349 177.300 0.083 0.000 1.144 34 P CA 1.222 64.354 63.100 0.054 0.000 0.806 34 P CB 0.476 32.157 31.700 -0.032 0.000 0.771 35 E N -2.861 117.464 120.200 0.209 0.000 2.391 35 E HA 0.041 4.391 4.350 -0.000 0.000 0.206 35 E C 0.897 177.197 176.600 -0.501 0.000 0.851 35 E CA 0.622 56.894 56.400 -0.213 0.000 1.059 35 E CB 0.322 29.784 29.700 -0.397 0.000 1.065 35 E HN 0.392 nan 8.360 nan 0.000 0.512 36 H N -0.880 118.151 119.070 -0.065 0.000 2.785 36 H HA 0.303 4.859 4.556 -0.000 0.000 0.268 36 H C 0.692 175.997 175.328 -0.039 0.000 1.153 36 H CA 0.228 56.187 56.048 -0.149 0.000 1.111 36 H CB 0.604 30.158 29.762 -0.346 0.000 1.633 36 H HN -0.032 nan 8.280 nan 0.000 0.576 37 G N -0.044 108.841 108.800 0.142 0.000 2.614 37 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.239 37 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.239 37 G C 0.667 175.607 174.900 0.068 0.000 1.240 37 G CA -0.208 44.974 45.100 0.136 0.000 0.842 37 G HN 0.330 nan 8.290 nan 0.000 0.584 38 Y N 0.709 120.935 120.300 -0.123 0.000 2.224 38 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 38 Y C 2.246 177.993 175.900 -0.254 0.000 1.146 38 Y CA 1.761 59.712 58.100 -0.249 0.000 1.182 38 Y CB -0.163 38.033 38.460 -0.439 0.000 0.983 38 Y HN 0.521 nan 8.280 nan 0.000 0.524 39 Y N -1.379 118.898 120.300 -0.038 0.000 2.286 39 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 39 Y C 2.567 178.402 175.900 -0.109 0.000 1.124 39 Y CA 1.256 59.285 58.100 -0.118 0.000 1.178 39 Y CB -0.967 37.502 38.460 0.015 0.000 1.010 39 Y HN -0.093 nan 8.280 nan 0.000 0.536 40 V N -0.317 119.651 119.914 0.089 0.000 2.469 40 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 40 V C 0.791 176.871 176.094 -0.024 0.000 1.064 40 V CA 1.977 64.298 62.300 0.036 0.000 1.066 40 V CB -1.157 30.691 31.823 0.042 0.000 0.667 40 V HN 0.531 nan 8.190 nan 0.000 0.461 41 T N -0.636 113.876 114.554 -0.070 0.000 2.930 41 T HA 0.577 4.927 4.350 -0.000 0.000 0.313 41 T C -0.245 174.338 174.700 -0.196 0.000 1.019 41 T CA -0.570 61.475 62.100 -0.093 0.000 1.004 41 T CB 2.098 70.938 68.868 -0.047 0.000 0.987 41 T HN 0.327 nan 8.240 nan 0.000 0.456 52 T N -0.552 114.055 114.554 0.089 0.000 3.057 52 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 52 T C 1.187 175.875 174.700 -0.021 0.000 1.094 52 T CA 1.158 63.276 62.100 0.031 0.000 1.088 52 T CB -0.133 68.750 68.868 0.025 0.000 0.934 52 T HN 0.314 nan 8.240 nan 0.000 0.497 53 T N 0.376 114.918 114.554 -0.020 0.000 2.900 53 T HA 0.186 4.536 4.350 -0.000 0.000 0.307 53 T C 1.476 176.053 174.700 -0.205 0.000 1.065 53 T CA -0.364 61.685 62.100 -0.085 0.000 1.105 53 T CB 0.987 69.838 68.868 -0.028 0.000 0.979 53 T HN -0.036 nan 8.240 nan 0.000 0.544 54 S N 2.860 118.292 115.700 -0.447 0.000 2.365 54 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 54 S C -0.335 173.990 174.600 -0.458 0.000 1.039 54 S CA 1.519 59.285 58.200 -0.725 0.000 1.033 54 S CB -1.130 61.010 63.200 -1.766 0.000 0.887 54 S HN 0.805 nan 8.310 nan 0.000 0.447 55 P HA -0.055 nan 4.420 nan 0.000 0.221 55 P C 0.937 178.277 177.300 0.066 0.000 1.150 55 P CA 1.031 64.164 63.100 0.056 0.000 0.800 55 P CB 0.030 31.834 31.700 0.173 0.000 0.787 56 E N -0.293 119.935 120.200 0.047 0.000 2.216 56 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 56 E C 2.212 178.868 176.600 0.094 0.000 0.988 56 E CA 0.402 56.881 56.400 0.132 0.000 0.834 56 E CB -0.477 29.354 29.700 0.218 0.000 0.772 56 E HN 0.385 nan 8.360 nan 0.000 0.479 57 I N -0.096 120.486 120.570 0.019 0.000 2.353 57 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 57 I C 1.091 177.216 176.117 0.014 0.000 1.119 57 I CA 0.553 61.852 61.300 -0.002 0.000 1.417 57 I CB 0.291 38.252 38.000 -0.065 0.000 1.078 57 I HN -0.127 nan 8.210 nan 0.000 0.421 58 S N -0.448 115.271 115.700 0.031 0.000 2.535 58 S HA 0.252 4.722 4.470 -0.000 0.000 0.272 58 S C -0.678 173.985 174.600 0.104 0.000 1.149 58 S CA -0.959 57.278 58.200 0.061 0.000 0.888 58 S CB 1.255 64.490 63.200 0.058 0.000 1.110 58 S HN 0.288 nan 8.310 nan 0.000 0.463 62 G N 0.826 109.755 108.800 0.216 0.000 2.422 62 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 62 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 62 G C 1.228 176.154 174.900 0.042 0.000 1.146 62 G CA 1.294 46.459 45.100 0.109 0.000 0.769 62 G HN 0.510 nan 8.290 nan 0.000 0.547 63 E N 0.133 120.363 120.200 0.050 0.000 2.051 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 63 E C 2.565 179.172 176.600 0.011 0.000 0.991 63 E CA 0.736 57.155 56.400 0.031 0.000 0.799 63 E CB -0.244 29.474 29.700 0.031 0.000 0.748 63 E HN 0.386 nan 8.360 nan 0.000 0.449 64 L N 0.751 121.962 121.223 -0.019 0.000 2.093 64 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 64 L C 2.436 179.297 176.870 -0.014 0.000 1.085 64 L CA 0.740 55.556 54.840 -0.040 0.000 0.755 64 L CB -0.340 41.665 42.059 -0.090 0.000 0.904 64 L HN 0.186 nan 8.230 nan 0.000 0.435 65 L N -0.584 120.599 121.223 -0.067 0.000 2.217 65 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 65 L C 2.620 179.582 176.870 0.154 0.000 1.107 65 L CA 1.018 55.878 54.840 0.033 0.000 0.783 65 L CB -1.037 40.958 42.059 -0.107 0.000 0.919 65 L HN 0.307 nan 8.230 nan 0.000 0.442 66 G N 0.401 109.251 108.800 0.083 0.000 2.402 66 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 66 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 66 G C 1.605 176.556 174.900 0.085 0.000 1.162 66 G CA 0.330 45.480 45.100 0.083 0.000 0.777 66 G HN 0.220 nan 8.290 nan 0.000 0.539 67 L N -1.346 119.924 121.223 0.078 0.000 2.156 67 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 67 L C 2.568 179.500 176.870 0.104 0.000 1.095 67 L CA 0.746 55.625 54.840 0.065 0.000 0.770 67 L CB -0.348 41.735 42.059 0.040 0.000 0.914 67 L HN 0.428 nan 8.230 nan 0.000 0.439 68 W N 0.990 122.279 121.300 -0.018 0.000 2.388 68 W HA -0.166 4.494 4.660 0.000 0.000 0.294 68 W C 2.615 179.163 176.519 0.048 0.000 1.212 68 W CA 1.559 58.910 57.345 0.009 0.000 1.271 68 W CB -0.108 29.379 29.460 0.044 0.000 1.126 68 W HN -0.056 nan 8.180 nan 0.000 0.535 69 S N 0.461 116.251 115.700 0.150 0.000 2.400 69 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 69 S C 1.997 176.557 174.600 -0.067 0.000 1.025 69 S CA 1.443 59.643 58.200 0.000 0.000 0.993 69 S CB -0.882 62.383 63.200 0.108 0.000 0.808 69 S HN 0.403 nan 8.310 nan 0.000 0.478 70 A N 1.726 124.534 122.820 -0.020 0.000 1.933 70 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 70 A C 2.358 179.979 177.584 0.061 0.000 1.175 70 A CA 1.913 53.974 52.037 0.041 0.000 0.628 70 A CB -0.944 18.074 19.000 0.031 0.000 0.814 70 A HN 0.629 nan 8.150 nan 0.000 0.444 71 S N -0.399 115.241 115.700 -0.101 0.000 2.399 71 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 71 S C 1.731 176.189 174.600 -0.236 0.000 1.022 71 S CA 1.449 59.550 58.200 -0.165 0.000 0.983 71 S CB -0.809 62.241 63.200 -0.250 0.000 0.803 71 S HN 0.240 nan 8.310 nan 0.000 0.480 72 V N 0.245 119.930 119.914 -0.381 0.000 2.358 72 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 72 V C 2.157 178.193 176.094 -0.096 0.000 1.047 72 V CA 1.675 63.766 62.300 -0.348 0.000 1.035 72 V CB -1.100 30.421 31.823 -0.502 0.000 0.658 72 V HN 0.751 nan 8.190 nan 0.000 0.452 73 W N 1.593 122.777 121.300 -0.193 0.000 2.318 73 W HA -0.225 4.435 4.660 -0.000 0.000 0.313 73 W C 2.392 178.851 176.519 -0.100 0.000 1.221 73 W CA 2.009 59.284 57.345 -0.117 0.000 1.266 73 W CB -0.200 29.209 29.460 -0.086 0.000 1.150 73 W HN 0.112 nan 8.180 nan 0.000 0.496 74 K N -0.403 119.929 120.400 -0.113 0.000 2.097 74 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 74 K C 2.239 178.696 176.600 -0.239 0.000 1.050 74 K CA 1.372 57.486 56.287 -0.288 0.000 0.938 74 K CB -0.621 31.800 32.500 -0.132 0.000 0.718 74 K HN 0.169 nan 8.250 nan 0.000 0.442 75 A N 1.208 123.925 122.820 -0.173 0.000 2.067 75 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 75 A C 2.031 179.532 177.584 -0.138 0.000 1.158 75 A CA 1.500 53.450 52.037 -0.145 0.000 0.661 75 A CB -0.295 18.620 19.000 -0.142 0.000 0.801 75 A HN 0.294 nan 8.150 nan 0.000 0.452 76 A N -1.186 121.539 122.820 -0.157 0.000 2.337 76 A HA 0.381 4.701 4.320 -0.000 0.000 0.227 76 A C 0.642 178.117 177.584 -0.182 0.000 1.259 76 A CA 0.862 52.821 52.037 -0.130 0.000 0.870 76 A CB -0.432 18.520 19.000 -0.079 0.000 0.927 76 A HN 0.539 nan 8.150 nan 0.000 0.497 77 D N 0.075 120.327 120.400 -0.246 0.000 2.947 77 D HA -0.190 4.450 4.640 -0.000 0.000 0.224 77 D C -0.290 175.764 176.300 -0.410 0.000 1.132 77 D CA 1.213 55.050 54.000 -0.271 0.000 0.801 77 D CB -2.275 38.425 40.800 -0.167 0.000 1.097 77 D HN 0.712 nan 8.370 nan 0.000 0.431 78 E N -1.815 117.942 120.200 -0.739 0.000 2.273 78 E HA -0.198 4.152 4.350 -0.000 0.000 0.177 78 E C -2.073 174.246 176.600 -0.469 0.000 1.511 78 E CA 0.732 56.340 56.400 -1.320 0.000 0.675 78 E CB -0.919 27.918 29.700 -1.438 0.000 1.094 78 E HN 0.475 nan 8.360 nan 0.000 0.348 79 P HA -0.114 nan 4.420 nan 0.000 0.268 79 P C 0.295 177.752 177.300 0.261 0.000 1.205 79 P CA 0.340 63.485 63.100 0.075 0.000 0.771 79 P CB 0.732 32.485 31.700 0.089 0.000 0.858 80 Q N 0.314 120.205 119.800 0.152 0.000 2.291 80 Q HA -0.013 4.327 4.340 -0.000 0.000 0.205 80 Q C 0.124 176.197 176.000 0.122 0.000 0.970 80 Q CA 1.120 57.015 55.803 0.154 0.000 0.876 80 Q CB -0.110 28.677 28.738 0.082 0.000 0.935 80 Q HN 0.490 nan 8.270 nan 0.000 0.455 81 T N 1.057 115.674 114.554 0.104 0.000 2.847 81 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 81 T C -1.428 173.319 174.700 0.079 0.000 0.998 81 T CA -0.524 61.611 62.100 0.060 0.000 0.967 81 T CB 1.366 70.251 68.868 0.029 0.000 0.954 81 T HN -0.038 nan 8.240 nan 0.000 0.441 82 L N 4.227 125.483 121.223 0.055 0.000 2.343 82 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 82 L C -0.471 176.417 176.870 0.030 0.000 0.996 82 L CA -0.616 54.264 54.840 0.067 0.000 0.831 82 L CB 0.957 43.063 42.059 0.077 0.000 1.232 82 L HN 0.383 nan 8.230 nan 0.000 0.413 83 R N 4.755 125.288 120.500 0.055 0.000 2.267 83 R HA 0.341 4.681 4.340 -0.000 0.000 0.319 83 R C -0.903 175.449 176.300 0.087 0.000 1.067 83 R CA -0.657 55.505 56.100 0.103 0.000 0.936 83 R CB 0.844 31.179 30.300 0.058 0.000 1.006 83 R HN 0.514 nan 8.270 nan 0.000 0.452 84 L N 5.906 127.172 121.223 0.070 0.000 2.297 84 L HA 0.420 4.760 4.340 -0.000 0.000 0.277 84 L C -0.595 176.319 176.870 0.073 0.000 1.040 84 L CA -0.224 54.645 54.840 0.048 0.000 0.867 84 L CB 0.383 42.435 42.059 -0.011 0.000 1.244 84 L HN 0.492 nan 8.230 nan 0.000 0.433 85 I N 3.888 124.522 120.570 0.106 0.000 2.359 85 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 85 I C -0.009 176.172 176.117 0.108 0.000 0.987 85 I CA -0.420 60.951 61.300 0.118 0.000 1.225 85 I CB 1.576 39.652 38.000 0.127 0.000 1.366 85 I HN 0.540 nan 8.210 nan 0.000 0.466 86 E N 6.891 127.142 120.200 0.086 0.000 2.199 86 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 86 E C -1.167 175.463 176.600 0.050 0.000 0.882 86 E CA -0.712 55.732 56.400 0.073 0.000 0.759 86 E CB 1.704 31.448 29.700 0.073 0.000 1.148 86 E HN 0.513 nan 8.360 nan 0.000 0.412 87 I N 3.581 124.139 120.570 -0.020 0.000 2.297 87 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 87 I C 0.650 176.724 176.117 -0.071 0.000 1.033 87 I CA -0.054 61.158 61.300 -0.146 0.000 1.253 87 I CB 1.195 38.886 38.000 -0.515 0.000 1.396 87 I HN 0.857 nan 8.210 nan 0.000 0.476 88 G N 7.379 116.189 108.800 0.016 0.000 2.546 88 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.285 88 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.285 88 G C -2.003 172.956 174.900 0.098 0.000 1.105 88 G CA -0.891 44.255 45.100 0.077 0.000 1.189 88 G HN 0.556 nan 8.290 nan 0.000 0.534 89 P HA 0.137 nan 4.420 nan 0.000 0.234 89 P C 1.964 179.337 177.300 0.122 0.000 1.167 89 P CA 1.756 64.935 63.100 0.131 0.000 0.763 89 P CB 0.049 31.852 31.700 0.172 0.000 0.835 90 G N 1.113 109.971 108.800 0.097 0.000 2.646 90 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.324 90 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.324 90 G C 1.136 176.076 174.900 0.068 0.000 1.195 90 G CA 0.619 45.760 45.100 0.068 0.000 0.976 90 G HN 0.297 nan 8.290 nan 0.000 0.546 91 R N 1.797 122.336 120.500 0.064 0.000 2.312 91 R HA 0.391 4.731 4.340 -0.000 0.000 0.205 91 R C 1.991 178.360 176.300 0.114 0.000 0.904 91 R CA 1.054 57.196 56.100 0.071 0.000 1.052 91 R CB 0.293 30.629 30.300 0.059 0.000 1.014 91 R HN 1.903 nan 8.270 nan 0.000 0.503 92 G N 1.006 109.886 108.800 0.133 0.000 2.175 92 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 92 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 92 G C 0.440 175.420 174.900 0.133 0.000 0.982 92 G CA 0.331 45.525 45.100 0.156 0.000 0.641 92 G HN 0.298 nan 8.290 nan 0.000 0.527 97 D N 1.256 121.707 120.400 0.084 0.000 2.117 97 D HA 0.019 4.659 4.640 -0.000 0.000 0.198 97 D C 2.128 178.468 176.300 0.065 0.000 0.982 97 D CA 1.641 55.685 54.000 0.075 0.000 0.828 97 D CB -0.324 40.533 40.800 0.095 0.000 0.967 97 D HN 0.532 nan 8.370 nan 0.000 0.464 98 A N 0.961 123.825 122.820 0.074 0.000 1.902 98 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 98 A C 2.133 179.759 177.584 0.069 0.000 1.181 98 A CA 0.972 53.049 52.037 0.066 0.000 0.623 98 A CB -0.588 18.456 19.000 0.072 0.000 0.818 98 A HN 0.119 nan 8.150 nan 0.000 0.443 99 L N -0.383 120.892 121.223 0.086 0.000 2.093 99 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 99 L C 2.487 179.406 176.870 0.082 0.000 1.085 99 L CA 2.011 56.937 54.840 0.144 0.000 0.755 99 L CB -1.039 41.118 42.059 0.164 0.000 0.904 99 L HN 0.522 nan 8.230 nan 0.000 0.435 100 R N -0.597 119.923 120.500 0.032 0.000 2.096 100 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 100 R C 2.161 178.431 176.300 -0.050 0.000 1.127 100 R CA 1.381 57.465 56.100 -0.027 0.000 0.968 100 R CB -0.105 30.192 30.300 -0.004 0.000 0.861 100 R HN 0.329 nan 8.270 nan 0.000 0.440 101 A N 0.636 123.449 122.820 -0.012 0.000 1.929 101 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 101 A C 2.094 179.660 177.584 -0.030 0.000 1.176 101 A CA 0.904 52.931 52.037 -0.017 0.000 0.628 101 A CB -0.345 18.659 19.000 0.007 0.000 0.816 101 A HN 0.338 nan 8.150 nan 0.000 0.444 102 L N -1.323 119.898 121.223 -0.004 0.000 2.291 102 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 102 L C 2.584 179.419 176.870 -0.059 0.000 1.120 102 L CA 0.974 55.823 54.840 0.016 0.000 0.799 102 L CB -0.304 41.818 42.059 0.104 0.000 0.925 102 L HN 0.363 nan 8.230 nan 0.000 0.446 103 R N -0.128 120.206 120.500 -0.276 0.000 2.193 103 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 103 R C 1.870 177.960 176.300 -0.350 0.000 1.110 103 R CA 0.804 56.479 56.100 -0.708 0.000 0.988 103 R CB -0.099 29.783 30.300 -0.696 0.000 0.871 103 R HN 0.157 nan 8.270 nan 0.000 0.458 104 V N 0.709 120.511 119.914 -0.186 0.000 3.141 104 V HA -0.070 4.050 4.120 -0.000 0.000 0.265 104 V C 0.703 176.751 176.094 -0.078 0.000 1.126 104 V CA 1.018 63.251 62.300 -0.112 0.000 1.141 104 V CB -0.319 31.461 31.823 -0.071 0.000 0.743 104 V HN 0.206 nan 8.190 nan 0.000 0.492 105 L N 0.375 121.553 121.223 -0.075 0.000 2.445 105 L HA 0.313 4.653 4.340 -0.000 0.000 0.252 105 L C -1.640 175.210 176.870 -0.033 0.000 1.105 105 L CA -1.531 53.281 54.840 -0.046 0.000 0.943 105 L CB 1.032 43.059 42.059 -0.053 0.000 1.277 105 L HN 0.048 nan 8.230 nan 0.000 0.465 106 P HA -0.268 nan 4.420 nan 0.000 0.219 106 P C 1.792 179.108 177.300 0.026 0.000 1.161 106 P CA 1.605 64.716 63.100 0.018 0.000 0.909 106 P CB 0.267 31.971 31.700 0.007 0.000 0.793 107 I N -1.734 118.837 120.570 0.003 0.000 2.099 107 I HA -0.209 3.961 4.170 -0.000 0.000 0.239 107 I C 2.325 178.367 176.117 -0.126 0.000 1.066 107 I CA 1.573 62.873 61.300 -0.001 0.000 1.324 107 I CB -1.795 36.253 38.000 0.080 0.000 1.037 107 I HN -0.004 nan 8.210 nan 0.000 0.401 108 L N 0.235 121.258 121.223 -0.332 0.000 2.056 108 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 108 L C 2.578 179.224 176.870 -0.372 0.000 1.078 108 L CA 1.702 56.112 54.840 -0.717 0.000 0.749 108 L CB -1.231 40.236 42.059 -0.986 0.000 0.901 108 L HN 0.188 nan 8.230 nan 0.000 0.433 109 Y N 0.206 120.337 120.300 -0.282 0.000 2.207 109 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 109 Y C 2.306 178.118 175.900 -0.146 0.000 1.156 109 Y CA 1.941 59.929 58.100 -0.187 0.000 1.182 109 Y CB -0.070 38.315 38.460 -0.125 0.000 0.979 109 Y HN 0.383 nan 8.280 nan 0.000 0.521 110 Q N -1.131 118.605 119.800 -0.107 0.000 2.451 110 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 110 Q C 1.737 177.654 176.000 -0.140 0.000 0.947 110 Q CA 0.876 56.604 55.803 -0.125 0.000 0.937 110 Q CB 0.104 28.830 28.738 -0.021 0.000 1.025 110 Q HN 0.380 nan 8.270 nan 0.000 0.511 111 S N 0.134 115.729 115.700 -0.175 0.000 2.556 111 S HA 0.201 4.671 4.470 -0.000 0.000 0.216 111 S C 0.736 175.242 174.600 -0.157 0.000 0.970 111 S CA -0.124 58.002 58.200 -0.123 0.000 0.912 111 S CB 0.291 63.431 63.200 -0.100 0.000 0.790 111 S HN 0.212 nan 8.310 nan 0.000 0.504 112 L N 1.346 122.423 121.223 -0.243 0.000 2.357 112 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 112 L C 0.299 177.047 176.870 -0.202 0.000 1.080 112 L CA -0.370 54.328 54.840 -0.235 0.000 0.803 112 L CB 1.328 43.194 42.059 -0.322 0.000 1.174 112 L HN -0.008 nan 8.230 nan 0.000 0.443 113 S N 1.620 117.224 115.700 -0.160 0.000 2.779 113 S HA 0.494 4.964 4.470 -0.000 0.000 0.293 113 S C -0.786 173.607 174.600 -0.345 0.000 1.150 113 S CA -0.602 57.481 58.200 -0.195 0.000 1.057 113 S CB 1.091 64.257 63.200 -0.056 0.000 1.021 113 S HN 0.261 nan 8.310 nan 0.000 0.485 114 V N 6.585 126.254 119.914 -0.408 0.000 2.498 114 V HA 0.486 4.606 4.120 -0.000 0.000 0.279 114 V C -0.288 175.424 176.094 -0.637 0.000 1.048 114 V CA -0.369 61.692 62.300 -0.397 0.000 0.967 114 V CB 0.950 32.601 31.823 -0.286 0.000 0.988 114 V HN 0.818 nan 8.190 nan 0.000 0.473 115 H N 5.432 124.459 119.070 -0.073 0.000 2.970 115 H HA 0.423 4.979 4.556 -0.000 0.000 0.315 115 H C -0.925 174.385 175.328 -0.029 0.000 0.992 115 H CA -0.466 55.575 56.048 -0.011 0.000 1.363 115 H CB 1.564 31.322 29.762 -0.006 0.000 1.532 115 H HN 0.457 nan 8.280 nan 0.000 0.514 116 L N 3.464 124.651 121.223 -0.061 0.000 2.265 116 L HA 0.302 4.642 4.340 -0.000 0.000 0.289 116 L C 0.299 177.279 176.870 0.183 0.000 1.033 116 L CA -1.024 53.810 54.840 -0.009 0.000 0.814 116 L CB 1.531 43.474 42.059 -0.193 0.000 1.203 116 L HN 0.203 nan 8.230 nan 0.000 0.423 117 V N 2.853 122.879 119.914 0.186 0.000 2.389 117 V HA 0.235 4.355 4.120 -0.000 0.000 0.264 117 V C -0.016 176.187 176.094 0.181 0.000 1.049 117 V CA -0.161 62.263 62.300 0.206 0.000 0.932 117 V CB 0.909 32.824 31.823 0.153 0.000 1.011 117 V HN 0.679 nan 8.190 nan 0.000 0.475 118 E N 3.993 124.322 120.200 0.216 0.000 2.265 118 E HA 0.411 4.761 4.350 -0.000 0.000 0.262 118 E C 0.380 177.053 176.600 0.120 0.000 0.889 118 E CA -0.562 55.939 56.400 0.167 0.000 0.789 118 E CB 1.518 31.352 29.700 0.223 0.000 1.221 118 E HN 0.535 nan 8.360 nan 0.000 0.414 119 I N 1.427 122.042 120.570 0.075 0.000 2.400 119 I HA 0.167 4.337 4.170 -0.000 0.000 0.248 119 I C 1.012 177.146 176.117 0.027 0.000 1.109 119 I CA -0.009 61.323 61.300 0.052 0.000 1.425 119 I CB -0.135 37.887 38.000 0.038 0.000 1.094 119 I HN 0.312 nan 8.210 nan 0.000 0.425 120 N N 2.938 121.646 118.700 0.013 0.000 2.492 120 N HA 0.056 4.796 4.740 -0.000 0.000 0.260 120 N C -1.648 173.852 175.510 -0.017 0.000 1.215 120 N CA -1.042 52.007 53.050 -0.002 0.000 0.923 120 N CB 1.432 39.915 38.487 -0.008 0.000 1.092 120 N HN 0.084 nan 8.380 nan 0.000 0.448 121 P HA -0.092 nan 4.420 nan 0.000 0.214 121 P C 1.468 178.720 177.300 -0.080 0.000 1.163 121 P CA 0.617 63.683 63.100 -0.057 0.000 0.881 121 P CB 0.138 31.811 31.700 -0.045 0.000 0.775 122 V N -0.139 119.740 119.914 -0.058 0.000 2.490 122 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 122 V C 2.460 178.516 176.094 -0.064 0.000 1.061 122 V CA 1.383 63.647 62.300 -0.061 0.000 1.064 122 V CB -1.311 30.487 31.823 -0.041 0.000 0.670 122 V HN -0.080 nan 8.190 nan 0.000 0.461 123 L N 0.445 121.639 121.223 -0.048 0.000 2.156 123 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 123 L C 2.563 179.399 176.870 -0.056 0.000 1.095 123 L CA 2.177 56.999 54.840 -0.031 0.000 0.770 123 L CB -0.859 41.197 42.059 -0.006 0.000 0.914 123 L HN 0.316 nan 8.230 nan 0.000 0.439 124 R N -1.257 119.178 120.500 -0.108 0.000 2.148 124 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 124 R C 2.064 178.100 176.300 -0.440 0.000 1.088 124 R CA 1.127 57.076 56.100 -0.252 0.000 0.985 124 R CB 0.010 30.167 30.300 -0.239 0.000 0.880 124 R HN 0.524 nan 8.270 nan 0.000 0.451 125 Q N 0.110 119.747 119.800 -0.273 0.000 2.049 125 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 125 Q C 2.003 177.894 176.000 -0.182 0.000 0.971 125 Q CA 0.955 56.609 55.803 -0.249 0.000 0.833 125 Q CB -0.084 28.561 28.738 -0.155 0.000 0.896 125 Q HN 0.073 nan 8.270 nan 0.000 0.434 126 K N 1.442 121.779 120.400 -0.106 0.000 2.097 126 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 126 K C 1.800 178.391 176.600 -0.015 0.000 1.049 126 K CA 1.466 57.728 56.287 -0.042 0.000 0.933 126 K CB 0.061 32.556 32.500 -0.008 0.000 0.717 126 K HN 0.280 nan 8.250 nan 0.000 0.442 127 Q N 0.057 119.841 119.800 -0.027 0.000 2.170 127 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 127 Q C 2.218 178.310 176.000 0.154 0.000 0.976 127 Q CA 1.444 57.322 55.803 0.126 0.000 0.858 127 Q CB 0.031 28.933 28.738 0.274 0.000 0.907 127 Q HN 0.428 nan 8.270 nan 0.000 0.433 128 Q N -0.554 119.123 119.800 -0.205 0.000 2.123 128 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 128 Q C 2.241 178.249 176.000 0.013 0.000 0.966 128 Q CA 1.717 57.436 55.803 -0.141 0.000 0.845 128 Q CB 0.058 28.534 28.738 -0.438 0.000 0.907 128 Q HN 0.500 nan 8.270 nan 0.000 0.439 129 T N -0.938 113.607 114.554 -0.016 0.000 2.942 129 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 129 T C 1.764 176.492 174.700 0.047 0.000 1.062 129 T CA 0.588 62.694 62.100 0.010 0.000 1.139 129 T CB -0.152 68.713 68.868 -0.006 0.000 0.883 129 T HN 0.134 nan 8.240 nan 0.000 0.468 130 L N 0.354 121.619 121.223 0.070 0.000 2.109 130 L HA 0.374 4.714 4.340 -0.000 0.000 0.207 130 L C 1.802 178.732 176.870 0.100 0.000 1.086 130 L CA 1.533 56.424 54.840 0.085 0.000 0.760 130 L CB -0.357 41.762 42.059 0.099 0.000 0.910 130 L HN 0.318 nan 8.230 nan 0.000 0.437 131 L N -0.929 120.379 121.223 0.141 0.000 2.769 131 L HA 0.300 4.640 4.340 -0.000 0.000 0.240 131 L C 2.184 179.128 176.870 0.124 0.000 1.163 131 L CA 0.345 55.268 54.840 0.138 0.000 0.962 131 L CB -0.458 41.707 42.059 0.176 0.000 1.258 131 L HN 0.178 nan 8.230 nan 0.000 0.513 132 A N 0.809 123.691 122.820 0.104 0.000 1.986 132 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 132 A C 2.304 179.921 177.584 0.055 0.000 1.171 132 A CA 1.965 54.047 52.037 0.076 0.000 0.640 132 A CB -0.785 18.243 19.000 0.046 0.000 0.811 132 A HN 0.464 nan 8.150 nan 0.000 0.451 133 G N -1.158 107.673 108.800 0.052 0.000 2.511 133 G HA2 0.174 4.134 3.960 -0.000 0.000 0.217 133 G HA3 0.174 4.134 3.960 -0.000 0.000 0.217 133 G C 0.702 175.628 174.900 0.044 0.000 1.133 133 G CA 0.505 45.630 45.100 0.042 0.000 0.792 133 G HN 0.533 nan 8.290 nan 0.000 0.539 134 I N 0.334 120.934 120.570 0.049 0.000 2.472 134 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 134 I C 0.425 176.538 176.117 -0.006 0.000 1.016 134 I CA -1.099 60.226 61.300 0.042 0.000 1.348 134 I CB 1.217 39.248 38.000 0.052 0.000 1.417 134 I HN -0.026 nan 8.210 nan 0.000 0.521 135 R N 5.473 125.960 120.500 -0.022 0.000 2.549 135 R HA 0.276 4.616 4.340 -0.000 0.000 0.267 135 R C 0.019 176.252 176.300 -0.111 0.000 1.045 135 R CA -0.328 55.736 56.100 -0.058 0.000 1.115 135 R CB 0.647 30.927 30.300 -0.034 0.000 1.121 135 R HN 0.843 nan 8.270 nan 0.000 0.543 136 N N 0.652 119.282 118.700 -0.116 0.000 2.783 136 N HA -0.226 4.514 4.740 -0.000 0.000 0.247 136 N C -0.993 174.425 175.510 -0.154 0.000 1.089 136 N CA 1.101 54.103 53.050 -0.079 0.000 0.690 136 N CB -1.109 37.319 38.487 -0.099 0.000 0.991 136 N HN 0.564 nan 8.380 nan 0.000 0.552 137 I N 0.518 120.891 120.570 -0.329 0.000 2.465 137 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 137 I C -0.491 175.212 176.117 -0.690 0.000 1.014 137 I CA -0.622 60.435 61.300 -0.405 0.000 1.093 137 I CB 0.983 38.778 38.000 -0.341 0.000 1.267 137 I HN 0.055 nan 8.210 nan 0.000 0.431 138 H N 4.362 123.068 119.070 -0.606 0.000 2.894 138 H HA 0.602 5.158 4.556 -0.000 0.000 0.368 138 H C -1.784 173.029 175.328 -0.858 0.000 1.181 138 H CA -0.405 55.324 56.048 -0.530 0.000 1.146 138 H CB 1.323 31.001 29.762 -0.140 0.000 1.839 138 H HN 0.483 nan 8.280 nan 0.000 0.557 139 W N 0.711 121.921 121.300 -0.151 0.000 2.736 139 W HA 0.576 5.236 4.660 -0.000 0.000 0.335 139 W C -0.559 175.699 176.519 -0.436 0.000 1.059 139 W CA -0.512 56.741 57.345 -0.154 0.000 1.226 139 W CB 1.169 30.583 29.460 -0.077 0.000 1.416 139 W HN 0.407 nan 8.180 nan 0.000 0.505 140 H N 1.371 120.596 119.070 0.259 0.000 2.806 140 H HA 0.138 4.694 4.556 -0.000 0.000 0.367 140 H C -0.170 175.239 175.328 0.135 0.000 1.136 140 H CA -0.655 55.486 56.048 0.156 0.000 1.178 140 H CB 2.234 32.044 29.762 0.080 0.000 1.718 140 H HN 0.352 nan 8.280 nan 0.000 0.540 141 D N 0.957 121.481 120.400 0.207 0.000 2.144 141 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 141 D C 0.807 177.189 176.300 0.137 0.000 0.978 141 D CA 1.330 55.415 54.000 0.141 0.000 0.833 141 D CB 0.427 41.288 40.800 0.101 0.000 0.961 141 D HN 0.493 nan 8.370 nan 0.000 0.470 142 S N -1.757 114.030 115.700 0.144 0.000 2.618 142 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 142 S C 0.437 175.111 174.600 0.122 0.000 1.138 142 S CA -0.878 57.400 58.200 0.130 0.000 0.844 142 S CB 1.002 64.265 63.200 0.105 0.000 1.127 142 S HN -0.051 nan 8.310 nan 0.000 0.474 143 F N 1.629 121.558 119.950 -0.035 0.000 2.154 143 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 143 F C 2.062 177.800 175.800 -0.102 0.000 1.087 143 F CA 2.109 60.059 58.000 -0.084 0.000 1.274 143 F CB -0.359 38.590 39.000 -0.084 0.000 1.009 143 F HN 0.781 nan 8.300 nan 0.000 0.485 144 E N 0.306 120.495 120.200 -0.018 0.000 2.204 144 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 144 E C 1.610 178.100 176.600 -0.184 0.000 0.990 144 E CA 1.505 57.839 56.400 -0.110 0.000 0.821 144 E CB -0.390 29.311 29.700 0.000 0.000 0.750 144 E HN 0.466 nan 8.360 nan 0.000 0.477 145 D N -0.956 119.354 120.400 -0.150 0.000 2.317 145 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 145 D C -0.177 175.884 176.300 -0.398 0.000 0.966 145 D CA 0.210 54.131 54.000 -0.131 0.000 0.876 145 D CB 0.254 41.107 40.800 0.089 0.000 0.927 145 D HN -0.033 nan 8.370 nan 0.000 0.519 146 V N 2.535 122.028 119.914 -0.702 0.000 2.540 146 V HA 0.057 4.177 4.120 -0.000 0.000 0.297 146 V C -1.787 173.901 176.094 -0.676 0.000 1.024 146 V CA -1.164 60.534 62.300 -1.002 0.000 1.105 146 V CB 0.357 31.646 31.823 -0.890 0.000 0.938 146 V HN 0.018 nan 8.190 nan 0.000 0.482 147 P HA 0.072 nan 4.420 nan 0.000 0.267 147 P C 0.048 177.132 177.300 -0.361 0.000 1.201 147 P CA 0.014 62.874 63.100 -0.401 0.000 0.775 147 P CB 0.503 31.991 31.700 -0.353 0.000 0.854 148 E N 0.452 120.511 120.200 -0.234 0.000 2.369 148 E HA 0.533 4.883 4.350 -0.000 0.000 0.255 148 E C 0.325 176.844 176.600 -0.136 0.000 1.172 148 E CA -0.330 55.962 56.400 -0.181 0.000 0.932 148 E CB 0.266 29.890 29.700 -0.126 0.000 1.040 148 E HN 0.672 nan 8.360 nan 0.000 0.454 149 G N 0.671 109.413 108.800 -0.097 0.000 2.334 149 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.566 149 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.566 149 G C -3.044 171.836 174.900 -0.034 0.000 1.413 149 G CA -1.343 43.724 45.100 -0.055 0.000 0.993 149 G HN 0.286 nan 8.290 nan 0.000 0.642 150 P HA 0.428 nan 4.420 nan 0.000 0.265 150 P C 0.182 177.501 177.300 0.032 0.000 1.187 150 P CA 1.132 64.243 63.100 0.018 0.000 0.766 150 P CB 1.053 32.772 31.700 0.032 0.000 0.820 151 A N 2.037 124.884 122.820 0.044 0.000 2.593 151 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 151 A C -1.241 176.395 177.584 0.086 0.000 1.126 151 A CA -0.590 51.483 52.037 0.061 0.000 0.695 151 A CB 1.368 20.394 19.000 0.043 0.000 1.290 151 A HN 0.304 nan 8.150 nan 0.000 0.414 152 V N -0.403 119.573 119.914 0.103 0.000 2.409 152 V HA 0.677 4.797 4.120 -0.000 0.000 0.290 152 V C -0.704 175.492 176.094 0.169 0.000 1.017 152 V CA -0.304 62.080 62.300 0.140 0.000 0.841 152 V CB 0.631 32.529 31.823 0.124 0.000 1.003 152 V HN 0.628 nan 8.190 nan 0.000 0.426 153 I N 5.813 126.503 120.570 0.201 0.000 2.339 153 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 153 I C -0.495 175.727 176.117 0.176 0.000 0.994 153 I CA -0.421 60.991 61.300 0.186 0.000 1.191 153 I CB 1.679 39.799 38.000 0.200 0.000 1.343 153 I HN 0.460 nan 8.210 nan 0.000 0.458 154 L N 6.538 127.847 121.223 0.143 0.000 2.287 154 L HA 0.729 5.069 4.340 -0.000 0.000 0.287 154 L C 0.052 176.981 176.870 0.098 0.000 1.022 154 L CA -0.541 54.375 54.840 0.126 0.000 0.814 154 L CB 1.590 43.727 42.059 0.130 0.000 1.217 154 L HN 0.675 nan 8.230 nan 0.000 0.420 155 A N 2.869 125.759 122.820 0.116 0.000 2.646 155 A HA 0.432 4.752 4.320 -0.000 0.000 0.312 155 A C -0.764 176.959 177.584 0.232 0.000 1.245 155 A CA -0.527 51.591 52.037 0.134 0.000 0.755 155 A CB 0.428 19.511 19.000 0.138 0.000 1.132 155 A HN 0.694 nan 8.150 nan 0.000 0.458 156 N N 1.663 120.508 118.700 0.242 0.000 2.426 156 N HA 0.341 5.081 4.740 -0.000 0.000 0.257 156 N C 0.117 175.804 175.510 0.296 0.000 1.002 156 N CA 0.009 53.240 53.050 0.301 0.000 0.942 156 N CB 0.227 38.914 38.487 0.334 0.000 1.112 156 N HN 0.635 nan 8.380 nan 0.000 0.499 157 E N 1.166 121.565 120.200 0.331 0.000 2.791 157 E HA -0.338 4.012 4.350 -0.000 0.000 0.271 157 E C -0.493 176.250 176.600 0.237 0.000 1.044 157 E CA 0.377 56.951 56.400 0.290 0.000 0.814 157 E CB -1.321 28.554 29.700 0.291 0.000 1.400 157 E HN 0.710 nan 8.360 nan 0.000 0.423 158 Y N -0.467 119.896 120.300 0.105 0.000 2.231 158 Y HA 0.000 4.550 4.550 -0.000 0.000 0.294 158 Y C 1.694 177.515 175.900 -0.131 0.000 1.120 158 Y CA 1.658 59.728 58.100 -0.050 0.000 1.141 158 Y CB -0.216 38.151 38.460 -0.155 0.000 1.022 158 Y HN 0.105 nan 8.280 nan 0.000 0.523 159 F N 1.344 121.243 119.950 -0.085 0.000 2.293 159 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 159 F C 2.233 177.923 175.800 -0.183 0.000 1.086 159 F CA 1.535 59.405 58.000 -0.218 0.000 1.375 159 F CB -0.494 38.407 39.000 -0.164 0.000 1.045 159 F HN 0.265 nan 8.300 nan 0.000 0.516 160 D N 0.280 120.717 120.400 0.061 0.000 2.264 160 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 160 D C 1.566 177.875 176.300 0.016 0.000 0.966 160 D CA 1.387 55.407 54.000 0.034 0.000 0.864 160 D CB -1.011 39.817 40.800 0.046 0.000 0.933 160 D HN 0.300 nan 8.370 nan 0.000 0.499 161 V N -2.209 117.692 119.914 -0.022 0.000 3.542 161 V HA 0.309 4.429 4.120 -0.000 0.000 0.296 161 V C 0.856 176.922 176.094 -0.046 0.000 1.364 161 V CA -0.602 61.707 62.300 0.015 0.000 1.118 161 V CB -0.859 31.026 31.823 0.104 0.000 0.972 161 V HN -0.018 nan 8.190 nan 0.000 0.430 162 L N 1.657 122.796 121.223 -0.140 0.000 2.397 162 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 162 L C -2.072 174.775 176.870 -0.039 0.000 1.148 162 L CA -1.745 53.006 54.840 -0.147 0.000 0.825 162 L CB 0.634 42.553 42.059 -0.234 0.000 1.117 162 L HN 0.070 nan 8.230 nan 0.000 0.456 163 P HA -0.034 nan 4.420 nan 0.000 0.260 163 P C -0.569 176.743 177.300 0.021 0.000 1.172 163 P CA 0.102 63.227 63.100 0.041 0.000 0.760 163 P CB 0.367 32.149 31.700 0.137 0.000 0.773 164 I N 4.587 125.120 120.570 -0.061 0.000 2.396 164 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 164 I C -0.050 175.961 176.117 -0.176 0.000 0.999 164 I CA -0.463 60.772 61.300 -0.110 0.000 1.310 164 I CB 0.373 38.279 38.000 -0.157 0.000 1.404 164 I HN 0.328 nan 8.210 nan 0.000 0.496 165 H N 5.793 124.553 119.070 -0.516 0.000 2.463 165 H HA 0.632 5.188 4.556 -0.000 0.000 0.332 165 H C -0.819 174.204 175.328 -0.508 0.000 1.127 165 H CA -0.450 55.197 56.048 -0.669 0.000 1.238 165 H CB 1.062 29.787 29.762 -1.728 0.000 1.478 165 H HN 0.503 nan 8.280 nan 0.000 0.499 166 Q N 1.047 120.803 119.800 -0.073 0.000 2.389 166 Q HA 0.804 5.144 4.340 -0.000 0.000 0.277 166 Q C -1.257 174.882 176.000 0.232 0.000 1.082 166 Q CA -1.296 54.557 55.803 0.084 0.000 0.810 166 Q CB 3.309 32.037 28.738 -0.017 0.000 1.374 166 Q HN 0.725 nan 8.270 nan 0.000 0.422 167 A N 2.214 125.239 122.820 0.342 0.000 2.475 167 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 167 A C -1.250 176.595 177.584 0.435 0.000 1.059 167 A CA -0.585 51.636 52.037 0.307 0.000 0.710 167 A CB 1.231 20.275 19.000 0.073 0.000 1.288 167 A HN 0.681 nan 8.150 nan 0.000 0.408 168 I N 1.680 122.445 120.570 0.325 0.000 2.433 168 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 168 I C 0.026 176.127 176.117 -0.028 0.000 1.001 168 I CA -0.930 60.484 61.300 0.190 0.000 1.119 168 I CB 1.974 40.001 38.000 0.044 0.000 1.289 168 I HN 0.534 nan 8.210 nan 0.000 0.438 169 K N 7.216 127.370 120.400 -0.409 0.000 2.339 169 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 169 K C -0.592 175.722 176.600 -0.477 0.000 1.050 169 K CA 0.109 55.845 56.287 -0.918 0.000 0.956 169 K CB 0.634 32.368 32.500 -1.276 0.000 0.990 169 K HN 0.664 nan 8.250 nan 0.000 0.475 170 R N 2.170 122.426 120.500 -0.406 0.000 2.905 170 R HA 0.207 4.547 4.340 -0.000 0.000 0.260 170 R C 1.042 177.221 176.300 -0.201 0.000 1.086 170 R CA -0.964 54.969 56.100 -0.277 0.000 0.978 170 R CB 0.630 30.724 30.300 -0.344 0.000 1.215 170 R HN 0.454 nan 8.270 nan 0.000 0.480 171 E N 0.635 120.753 120.200 -0.137 0.000 2.118 171 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 171 E C 1.575 178.152 176.600 -0.038 0.000 0.992 171 E CA 2.220 58.570 56.400 -0.083 0.000 0.804 171 E CB -0.318 29.346 29.700 -0.060 0.000 0.741 171 E HN 0.754 nan 8.360 nan 0.000 0.458 172 T N -2.325 112.234 114.554 0.008 0.000 3.113 172 T HA 0.349 4.699 4.350 -0.000 0.000 0.256 172 T C 1.013 175.785 174.700 0.119 0.000 1.131 172 T CA 0.508 62.663 62.100 0.091 0.000 1.074 172 T CB 0.349 69.331 68.868 0.190 0.000 0.944 172 T HN 0.315 nan 8.240 nan 0.000 0.516 173 G N 0.319 109.157 108.800 0.064 0.000 2.280 173 G HA2 0.116 4.076 3.960 -0.000 0.000 0.277 173 G HA3 0.116 4.076 3.960 -0.000 0.000 0.277 173 G C -1.946 172.986 174.900 0.053 0.000 1.288 173 G CA -0.935 44.203 45.100 0.065 0.000 1.075 173 G HN 0.320 nan 8.290 nan 0.000 0.480 174 W N 1.866 123.242 121.300 0.126 0.000 2.335 174 W HA 0.693 5.353 4.660 -0.000 0.000 0.307 174 W C 0.539 177.063 176.519 0.009 0.000 1.117 174 W CA -0.336 57.037 57.345 0.047 0.000 1.228 174 W CB 0.728 30.105 29.460 -0.139 0.000 1.240 174 W HN 0.463 nan 8.180 nan 0.000 0.468 175 H N 1.717 120.823 119.070 0.060 0.000 2.457 175 H HA 0.154 4.710 4.556 -0.000 0.000 0.335 175 H C -0.299 175.053 175.328 0.039 0.000 1.115 175 H CA -1.063 55.002 56.048 0.029 0.000 1.219 175 H CB 1.771 31.543 29.762 0.017 0.000 1.471 175 H HN 0.407 nan 8.280 nan 0.000 0.491 176 E N 3.014 123.296 120.200 0.137 0.000 2.452 176 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 176 E C -0.125 176.554 176.600 0.131 0.000 0.987 176 E CA -0.317 56.169 56.400 0.143 0.000 0.926 176 E CB 0.818 30.616 29.700 0.165 0.000 0.934 176 E HN 0.431 nan 8.360 nan 0.000 0.452 177 R N 3.207 123.776 120.500 0.114 0.000 2.390 177 R HA 0.270 4.610 4.340 -0.000 0.000 0.291 177 R C -0.490 175.851 176.300 0.068 0.000 1.070 177 R CA -0.405 55.744 56.100 0.083 0.000 1.014 177 R CB 0.674 31.000 30.300 0.045 0.000 1.007 177 R HN 0.455 nan 8.270 nan 0.000 0.466 178 V N 1.405 121.365 119.914 0.076 0.000 3.156 178 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 178 V C -0.666 175.437 176.094 0.015 0.000 1.208 178 V CA -1.171 61.141 62.300 0.019 0.000 1.063 178 V CB 2.066 33.886 31.823 -0.004 0.000 1.098 178 V HN 0.464 nan 8.190 nan 0.000 0.452 179 I N 1.325 121.838 120.570 -0.096 0.000 2.404 179 I HA 0.686 4.856 4.170 -0.000 0.000 0.293 179 I C 0.070 176.101 176.117 -0.143 0.000 0.992 179 I CA -0.110 61.068 61.300 -0.203 0.000 1.149 179 I CB 1.170 38.962 38.000 -0.346 0.000 1.315 179 I HN 0.930 nan 8.210 nan 0.000 0.446 180 E N 4.896 125.011 120.200 -0.142 0.000 2.440 180 E HA 0.619 4.969 4.350 -0.000 0.000 0.263 180 E C -1.072 175.463 176.600 -0.108 0.000 0.938 180 E CA -0.902 55.441 56.400 -0.096 0.000 0.831 180 E CB 2.843 32.509 29.700 -0.057 0.000 1.456 180 E HN 0.352 nan 8.360 nan 0.000 0.427 181 I N 1.505 122.029 120.570 -0.076 0.000 2.339 181 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 181 I C 0.656 176.736 176.117 -0.061 0.000 0.994 181 I CA -0.453 60.803 61.300 -0.073 0.000 1.191 181 I CB 1.339 39.306 38.000 -0.056 0.000 1.343 181 I HN 0.510 nan 8.210 nan 0.000 0.458 182 G N 3.351 112.111 108.800 -0.067 0.000 2.553 182 G HA2 0.366 4.326 3.960 -0.000 0.000 0.278 182 G HA3 0.366 4.326 3.960 -0.000 0.000 0.278 182 G C 1.013 175.888 174.900 -0.042 0.000 1.349 182 G CA 0.200 45.269 45.100 -0.052 0.000 1.037 182 G HN 0.741 nan 8.290 nan 0.000 0.508 183 A N -0.656 122.143 122.820 -0.035 0.000 1.877 183 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 183 A C 2.417 179.982 177.584 -0.030 0.000 1.186 183 A CA 2.258 54.278 52.037 -0.029 0.000 0.620 183 A CB -0.657 18.329 19.000 -0.024 0.000 0.822 183 A HN 0.508 nan 8.150 nan 0.000 0.443 184 S N -1.288 114.391 115.700 -0.034 0.000 2.660 184 S HA 0.349 4.819 4.470 -0.000 0.000 0.223 184 S C 1.328 175.904 174.600 -0.040 0.000 0.963 184 S CA 0.834 59.013 58.200 -0.035 0.000 0.932 184 S CB -0.201 62.978 63.200 -0.036 0.000 0.775 184 S HN 1.635 nan 8.310 nan 0.000 0.531 185 G N 2.369 111.143 108.800 -0.043 0.000 2.143 185 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 185 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 185 G C -0.100 174.764 174.900 -0.060 0.000 0.981 185 G CA 0.275 45.347 45.100 -0.047 0.000 0.665 185 G HN 0.607 nan 8.290 nan 0.000 0.528 186 E N 0.695 120.853 120.200 -0.069 0.000 2.283 186 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 186 E C -0.070 176.462 176.600 -0.114 0.000 1.045 186 E CA -1.048 55.298 56.400 -0.090 0.000 0.884 186 E CB 1.201 30.846 29.700 -0.091 0.000 1.106 186 E HN 0.058 nan 8.360 nan 0.000 0.408 187 L N 1.724 122.859 121.223 -0.148 0.000 2.416 187 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 187 L C 0.254 176.966 176.870 -0.264 0.000 1.161 187 L CA -0.079 54.633 54.840 -0.214 0.000 0.845 187 L CB 0.896 42.795 42.059 -0.265 0.000 1.119 187 L HN 0.527 nan 8.230 nan 0.000 0.464 188 V N -0.278 119.471 119.914 -0.276 0.000 3.159 188 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 188 V C -0.577 175.352 176.094 -0.274 0.000 1.190 188 V CA -1.116 61.032 62.300 -0.253 0.000 1.037 188 V CB 1.791 33.549 31.823 -0.108 0.000 1.060 188 V HN 0.353 nan 8.190 nan 0.000 0.437 189 F N 1.433 121.330 119.950 -0.088 0.000 2.412 189 F HA 0.837 5.364 4.527 -0.000 0.000 0.348 189 F C 1.134 176.899 175.800 -0.058 0.000 1.102 189 F CA 1.023 58.978 58.000 -0.075 0.000 1.196 189 F CB 1.516 40.490 39.000 -0.043 0.000 1.144 189 F HN 1.019 nan 8.300 nan 0.000 0.541 190 G N 1.220 110.120 108.800 0.167 0.000 2.949 190 G HA2 0.676 4.636 3.960 -0.000 0.000 0.285 190 G HA3 0.676 4.636 3.960 -0.000 0.000 0.285 190 G C -2.012 172.930 174.900 0.071 0.000 1.395 190 G CA -0.797 44.350 45.100 0.078 0.000 0.901 190 G HN 0.451 nan 8.290 nan 0.000 0.519 191 V N 0.343 120.283 119.914 0.044 0.000 2.656 191 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 191 V C 0.761 176.906 176.094 0.084 0.000 1.051 191 V CA -0.713 61.619 62.300 0.052 0.000 0.893 191 V CB 1.183 33.003 31.823 -0.005 0.000 0.999 191 V HN 1.245 nan 8.190 nan 0.000 0.426 192 A N 3.024 125.924 122.820 0.133 0.000 2.507 192 A HA 0.564 4.884 4.320 -0.000 0.000 0.235 192 A C 1.544 179.260 177.584 0.220 0.000 1.070 192 A CA 0.617 52.738 52.037 0.140 0.000 0.768 192 A CB 0.211 19.283 19.000 0.120 0.000 1.011 192 A HN 1.456 nan 8.150 nan 0.000 0.502 193 A N 1.124 124.027 122.820 0.138 0.000 1.855 193 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 193 A C 0.753 178.436 177.584 0.166 0.000 1.191 193 A CA 1.503 53.624 52.037 0.139 0.000 0.613 193 A CB -0.330 18.711 19.000 0.069 0.000 0.829 193 A HN 0.815 nan 8.150 nan 0.000 0.442 194 D N -0.283 120.121 120.400 0.007 0.000 2.198 194 D HA 0.444 5.084 4.640 -0.000 0.000 0.247 194 D C -2.673 173.300 176.300 -0.546 0.000 1.010 194 D CA -1.415 52.477 54.000 -0.180 0.000 0.880 194 D CB 1.150 41.902 40.800 -0.080 0.000 1.209 194 D HN 0.150 nan 8.370 nan 0.000 0.451 195 P HA 0.180 nan 4.420 nan 0.000 0.274 195 P C -0.081 177.092 177.300 -0.212 0.000 1.237 195 P CA -0.517 62.171 63.100 -0.687 0.000 0.793 195 P CB 1.124 32.578 31.700 -0.409 0.000 0.977 196 I N 2.747 123.260 120.570 -0.094 0.000 2.533 196 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 196 I C -1.142 175.018 176.117 0.072 0.000 1.109 196 I CA -1.936 59.370 61.300 0.009 0.000 1.412 196 I CB -0.600 37.401 38.000 0.001 0.000 1.396 196 I HN 0.295 nan 8.210 nan 0.000 0.543 197 P HA -0.157 nan 4.420 nan 0.000 0.217 197 P C 0.922 178.266 177.300 0.073 0.000 0.876 197 P CA 1.194 64.326 63.100 0.053 0.000 1.034 197 P CB 0.099 31.822 31.700 0.038 0.000 0.655 198 G N -2.198 106.632 108.800 0.050 0.000 3.741 198 G HA2 0.068 4.028 3.960 -0.000 0.000 0.263 198 G HA3 0.068 4.028 3.960 -0.000 0.000 0.263 198 G C 0.412 175.308 174.900 -0.007 0.000 1.175 198 G CA -0.319 44.791 45.100 0.017 0.000 1.642 198 G HN 0.071 nan 8.290 nan 0.000 0.644 199 F N 0.812 120.697 119.950 -0.109 0.000 2.128 199 F HA 0.004 4.531 4.527 -0.000 0.000 0.295 199 F C 2.391 178.002 175.800 -0.314 0.000 1.100 199 F CA 1.445 59.308 58.000 -0.228 0.000 1.260 199 F CB 0.238 39.136 39.000 -0.170 0.000 1.009 199 F HN 0.372 nan 8.300 nan 0.000 0.476 200 E N -0.087 120.058 120.200 -0.091 0.000 2.209 200 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 200 E C 2.135 178.578 176.600 -0.262 0.000 0.993 200 E CA 0.839 57.134 56.400 -0.174 0.000 0.819 200 E CB -0.347 29.393 29.700 0.068 0.000 0.745 200 E HN 0.469 nan 8.360 nan 0.000 0.477 201 A N 0.944 123.630 122.820 -0.223 0.000 2.168 201 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 201 A C 2.002 179.412 177.584 -0.290 0.000 1.152 201 A CA 0.725 52.639 52.037 -0.205 0.000 0.716 201 A CB -0.251 18.666 19.000 -0.140 0.000 0.794 201 A HN 0.261 nan 8.150 nan 0.000 0.465 202 L N -3.210 117.738 121.223 -0.458 0.000 2.693 202 L HA 0.503 4.843 4.340 -0.000 0.000 0.235 202 L C 0.086 176.586 176.870 -0.616 0.000 1.127 202 L CA 0.123 54.658 54.840 -0.510 0.000 0.914 202 L CB -0.309 41.392 42.059 -0.597 0.000 1.193 202 L HN 0.032 nan 8.230 nan 0.000 0.502 203 L N 1.526 122.327 121.223 -0.703 0.000 2.375 203 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 203 L C -1.995 174.611 176.870 -0.441 0.000 1.107 203 L CA -1.829 52.549 54.840 -0.770 0.000 0.806 203 L CB 0.647 42.140 42.059 -0.944 0.000 1.146 203 L HN -0.098 nan 8.230 nan 0.000 0.447 204 P HA 0.067 nan 4.420 nan 0.000 0.268 204 P C -2.021 175.188 177.300 -0.153 0.000 1.205 204 P CA -0.891 62.104 63.100 -0.175 0.000 0.771 204 P CB 0.256 31.908 31.700 -0.079 0.000 0.858 205 P HA -0.247 nan 4.420 nan 0.000 0.219 205 P C 1.522 178.800 177.300 -0.038 0.000 1.161 205 P CA 1.336 64.396 63.100 -0.066 0.000 0.909 205 P CB -0.174 31.500 31.700 -0.043 0.000 0.793 206 L N -1.233 119.979 121.223 -0.018 0.000 2.012 206 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 206 L C 2.252 179.141 176.870 0.032 0.000 1.073 206 L CA 1.995 56.843 54.840 0.014 0.000 0.748 206 L CB -0.944 41.132 42.059 0.028 0.000 0.891 206 L HN -0.057 nan 8.230 nan 0.000 0.431 207 A N -0.170 122.652 122.820 0.004 0.000 2.032 207 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 207 A C 2.192 179.845 177.584 0.115 0.000 1.165 207 A CA 1.746 53.801 52.037 0.029 0.000 0.645 207 A CB -0.618 18.276 19.000 -0.178 0.000 0.807 207 A HN 0.509 nan 8.150 nan 0.000 0.453 208 R N -0.772 119.755 120.500 0.044 0.000 2.152 208 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 208 R C 1.017 177.428 176.300 0.184 0.000 1.117 208 R CA 1.101 57.287 56.100 0.144 0.000 0.981 208 R CB -0.370 29.954 30.300 0.040 0.000 0.870 208 R HN 0.502 nan 8.270 nan 0.000 0.451 209 L N 0.942 122.237 121.223 0.121 0.000 2.629 209 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 209 L C 0.083 177.007 176.870 0.089 0.000 1.151 209 L CA -0.310 54.582 54.840 0.086 0.000 0.924 209 L CB 0.284 42.375 42.059 0.053 0.000 1.137 209 L HN -0.033 nan 8.230 nan 0.000 0.457 210 S N 1.617 117.410 115.700 0.154 0.000 2.562 210 S HA 0.166 4.636 4.470 -0.000 0.000 0.281 210 S C -1.894 172.711 174.600 0.007 0.000 1.333 210 S CA -0.842 57.434 58.200 0.127 0.000 1.052 210 S CB 0.394 63.762 63.200 0.281 0.000 0.884 210 S HN 0.117 nan 8.310 nan 0.000 0.506 211 P HA 0.338 nan 4.420 nan 0.000 0.276 211 P C -2.870 174.362 177.300 -0.114 0.000 1.261 211 P CA -1.897 61.171 63.100 -0.054 0.000 0.800 211 P CB -0.660 31.025 31.700 -0.025 0.000 1.066 212 P HA 0.095 nan 4.420 nan 0.000 0.266 212 P C 0.987 178.212 177.300 -0.125 0.000 1.195 212 P CA 1.338 64.340 63.100 -0.163 0.000 0.768 212 P CB -0.187 31.436 31.700 -0.129 0.000 0.838 213 G N 1.271 109.985 108.800 -0.142 0.000 2.217 213 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 213 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 213 G C 0.446 175.322 174.900 -0.041 0.000 0.990 213 G CA -0.021 45.028 45.100 -0.086 0.000 0.627 213 G HN 0.845 nan 8.290 nan 0.000 0.522 214 A N -0.053 122.746 122.820 -0.034 0.000 2.462 214 A HA 0.622 4.942 4.320 -0.000 0.000 0.243 214 A C 0.400 178.107 177.584 0.204 0.000 1.076 214 A CA 0.617 52.705 52.037 0.085 0.000 0.773 214 A CB 0.909 19.993 19.000 0.141 0.000 1.010 214 A HN 1.166 nan 8.150 nan 0.000 0.493 215 V N 2.964 123.019 119.914 0.236 0.000 2.384 215 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 215 V C -0.663 175.661 176.094 0.385 0.000 1.020 215 V CA -0.214 62.254 62.300 0.280 0.000 0.850 215 V CB 0.926 32.805 31.823 0.093 0.000 0.987 215 V HN 0.743 nan 8.190 nan 0.000 0.436 216 F N 4.378 124.547 119.950 0.365 0.000 2.436 216 F HA 0.585 5.112 4.527 -0.000 0.000 0.340 216 F C 0.295 176.287 175.800 0.320 0.000 1.113 216 F CA -0.412 57.748 58.000 0.268 0.000 1.022 216 F CB 1.339 40.401 39.000 0.103 0.000 1.128 216 F HN 0.535 nan 8.300 nan 0.000 0.466 217 E N 6.627 126.530 120.200 -0.495 0.000 2.195 217 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 217 E C -1.311 175.121 176.600 -0.280 0.000 0.923 217 E CA -0.700 55.553 56.400 -0.246 0.000 0.790 217 E CB 2.052 31.648 29.700 -0.173 0.000 1.155 217 E HN 0.620 nan 8.360 nan 0.000 0.402 218 W N 0.878 122.067 121.300 -0.184 0.000 3.074 218 W HA 0.586 5.246 4.660 -0.000 0.000 0.332 218 W C -1.310 175.161 176.519 -0.080 0.000 1.253 218 W CA -0.978 56.292 57.345 -0.125 0.000 1.180 218 W CB 0.726 30.191 29.460 0.007 0.000 1.445 218 W HN 0.395 nan 8.180 nan 0.000 0.573 219 R N 0.835 121.346 120.500 0.018 0.000 2.725 219 R HA 0.508 4.847 4.340 -0.000 0.000 0.277 219 R C -2.577 173.693 176.300 -0.049 0.000 0.987 219 R CA -1.734 54.259 56.100 -0.178 0.000 0.901 219 R CB 2.441 32.700 30.300 -0.069 0.000 1.207 219 R HN 0.012 nan 8.270 nan 0.000 0.463 220 P HA 0.014 nan 4.420 nan 0.000 0.269 220 P C -0.381 176.915 177.300 -0.006 0.000 1.209 220 P CA -0.028 63.039 63.100 -0.055 0.000 0.776 220 P CB 0.569 32.181 31.700 -0.148 0.000 0.876 221 D N 0.378 120.785 120.400 0.012 0.000 2.324 221 D HA -0.031 4.609 4.640 -0.000 0.000 0.235 221 D C 1.244 177.564 176.300 0.032 0.000 1.095 221 D CA 0.501 54.514 54.000 0.022 0.000 0.871 221 D CB -0.363 40.438 40.800 0.001 0.000 0.906 221 D HN 0.307 nan 8.370 nan 0.000 0.522 222 T N 0.972 115.537 114.554 0.019 0.000 2.607 222 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 222 T C 1.740 176.464 174.700 0.040 0.000 1.049 222 T CA 1.428 63.540 62.100 0.020 0.000 1.162 222 T CB -0.059 68.810 68.868 0.001 0.000 0.863 222 T HN 0.175 nan 8.240 nan 0.000 0.424 223 E N 0.578 120.813 120.200 0.058 0.000 2.051 223 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 223 E C 2.052 178.729 176.600 0.128 0.000 0.991 223 E CA 0.573 57.009 56.400 0.060 0.000 0.799 223 E CB -0.473 29.236 29.700 0.016 0.000 0.748 223 E HN 0.361 nan 8.360 nan 0.000 0.449 224 I N 0.366 121.094 120.570 0.263 0.000 2.361 224 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 224 I C 1.716 177.873 176.117 0.067 0.000 1.133 224 I CA 1.196 62.609 61.300 0.188 0.000 1.413 224 I CB -0.065 37.962 38.000 0.044 0.000 1.073 224 I HN 0.087 nan 8.210 nan 0.000 0.424 225 L N -0.199 121.054 121.223 0.051 0.000 2.093 225 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 225 L C 2.507 179.406 176.870 0.048 0.000 1.085 225 L CA 1.335 56.196 54.840 0.035 0.000 0.755 225 L CB -0.658 41.417 42.059 0.026 0.000 0.904 225 L HN 0.181 nan 8.230 nan 0.000 0.435 226 K N 0.252 120.679 120.400 0.045 0.000 2.025 226 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 226 K C 2.072 178.736 176.600 0.107 0.000 1.049 226 K CA 1.271 57.609 56.287 0.086 0.000 0.933 226 K CB -0.117 32.424 32.500 0.068 0.000 0.714 226 K HN 0.210 nan 8.250 nan 0.000 0.438 227 I N 0.895 121.420 120.570 -0.075 0.000 2.179 227 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 227 I C 2.469 178.639 176.117 0.088 0.000 1.088 227 I CA 1.123 62.371 61.300 -0.086 0.000 1.357 227 I CB -0.349 37.556 38.000 -0.159 0.000 1.051 227 I HN 0.157 nan 8.210 nan 0.000 0.409 228 A N -0.060 122.798 122.820 0.064 0.000 1.972 228 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 228 A C 2.471 180.101 177.584 0.077 0.000 1.169 228 A CA 2.014 54.091 52.037 0.067 0.000 0.635 228 A CB -0.594 18.429 19.000 0.039 0.000 0.810 228 A HN 0.380 nan 8.150 nan 0.000 0.446 229 S N -0.454 115.296 115.700 0.084 0.000 2.355 229 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 229 S C 2.095 176.748 174.600 0.087 0.000 1.031 229 S CA 1.584 59.829 58.200 0.076 0.000 0.993 229 S CB -0.339 62.906 63.200 0.075 0.000 0.859 229 S HN 0.739 nan 8.310 nan 0.000 0.453 230 R N 2.228 122.813 120.500 0.141 0.000 2.097 230 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 230 R C 2.157 178.509 176.300 0.088 0.000 1.135 230 R CA 2.390 58.564 56.100 0.123 0.000 0.934 230 R CB -1.290 29.150 30.300 0.234 0.000 0.846 230 R HN 0.371 nan 8.270 nan 0.000 0.431 231 V N -0.662 119.320 119.914 0.114 0.000 2.515 231 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 231 V C 2.539 178.671 176.094 0.064 0.000 1.058 231 V CA 2.064 64.418 62.300 0.089 0.000 1.064 231 V CB -0.856 31.033 31.823 0.111 0.000 0.675 231 V HN 0.465 nan 8.190 nan 0.000 0.461 232 R N 0.385 120.922 120.500 0.061 0.000 2.073 232 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 232 R C 2.055 178.372 176.300 0.029 0.000 1.134 232 R CA 2.264 58.390 56.100 0.043 0.000 0.952 232 R CB -0.397 29.926 30.300 0.038 0.000 0.850 232 R HN 0.594 nan 8.270 nan 0.000 0.433 233 D N 0.098 120.514 120.400 0.027 0.000 2.120 233 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 233 D C 1.773 178.075 176.300 0.004 0.000 0.972 233 D CA 1.230 55.237 54.000 0.012 0.000 0.837 233 D CB -0.048 40.757 40.800 0.008 0.000 0.989 233 D HN 0.395 nan 8.370 nan 0.000 0.469 234 Q N -0.277 119.526 119.800 0.004 0.000 2.384 234 Q HA 0.365 4.705 4.340 -0.000 0.000 0.207 234 Q C 0.613 176.615 176.000 0.002 0.000 0.904 234 Q CA 0.315 56.114 55.803 -0.007 0.000 0.933 234 Q CB 1.397 30.119 28.738 -0.028 0.000 1.077 234 Q HN 0.200 nan 8.270 nan 0.000 0.522 235 G N -0.675 108.135 108.800 0.017 0.000 2.619 235 G HA2 0.246 4.206 3.960 -0.000 0.000 0.686 235 G HA3 0.246 4.206 3.960 -0.000 0.000 0.686 235 G C 0.037 174.957 174.900 0.034 0.000 1.256 235 G CA -0.627 44.485 45.100 0.020 0.000 0.826 235 G HN 0.683 nan 8.290 nan 0.000 0.619 236 G N -0.786 108.032 108.800 0.030 0.000 2.482 236 G HA2 0.548 4.508 3.960 -0.000 0.000 0.214 236 G HA3 0.548 4.508 3.960 -0.000 0.000 0.214 236 G C 0.244 175.180 174.900 0.060 0.000 1.271 236 G CA 1.193 46.315 45.100 0.037 0.000 0.944 236 G HN 3.087 nan 8.290 nan 0.000 0.568 237 A N -1.497 121.377 122.820 0.090 0.000 2.612 237 A HA 1.068 5.388 4.320 -0.000 0.000 0.293 237 A C -0.159 177.558 177.584 0.223 0.000 1.075 237 A CA 0.536 52.663 52.037 0.151 0.000 0.680 237 A CB 0.922 20.005 19.000 0.138 0.000 1.279 237 A HN 2.651 nan 8.150 nan 0.000 0.411 238 A N 0.046 123.009 122.820 0.238 0.000 2.355 238 A HA 0.777 5.097 4.320 -0.000 0.000 0.324 238 A C -1.250 176.464 177.584 0.218 0.000 1.117 238 A CA -0.459 51.711 52.037 0.221 0.000 0.785 238 A CB 1.178 20.269 19.000 0.152 0.000 1.254 238 A HN 1.810 nan 8.150 nan 0.000 0.453 239 L N 2.779 124.088 121.223 0.144 0.000 2.319 239 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 239 L C -1.206 175.654 176.870 -0.017 0.000 1.005 239 L CA -0.120 54.677 54.840 -0.070 0.000 0.828 239 L CB 0.880 42.733 42.059 -0.343 0.000 1.227 239 L HN 0.578 nan 8.230 nan 0.000 0.415 240 I N 6.483 127.048 120.570 -0.008 0.000 2.362 240 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 240 I C -0.604 175.600 176.117 0.146 0.000 0.994 240 I CA -0.316 61.046 61.300 0.102 0.000 1.158 240 I CB 1.382 39.412 38.000 0.049 0.000 1.315 240 I HN 0.476 nan 8.210 nan 0.000 0.451 241 I N 5.805 126.504 120.570 0.215 0.000 2.436 241 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 241 I C -0.780 175.578 176.117 0.402 0.000 1.010 241 I CA -0.337 61.133 61.300 0.282 0.000 1.098 241 I CB 1.753 39.923 38.000 0.283 0.000 1.266 241 I HN 0.536 nan 8.210 nan 0.000 0.434 242 D N 3.356 124.014 120.400 0.429 0.000 2.710 242 D HA 0.154 4.794 4.640 -0.000 0.000 0.276 242 D C -1.669 174.460 176.300 -0.284 0.000 1.267 242 D CA -0.490 53.604 54.000 0.158 0.000 0.772 242 D CB 2.115 43.018 40.800 0.172 0.000 1.299 242 D HN 0.332 nan 8.370 nan 0.000 0.421 243 Y N 0.587 120.357 120.300 -0.883 0.000 2.402 243 Y HA 0.469 5.019 4.550 -0.000 0.000 0.333 243 Y C 0.613 176.313 175.900 -0.335 0.000 1.076 243 Y CA 1.004 58.579 58.100 -0.875 0.000 1.299 243 Y CB 0.577 38.574 38.460 -0.773 0.000 1.197 243 Y HN 0.456 nan 8.280 nan 0.000 0.517 244 G N 4.239 112.986 108.800 -0.088 0.000 2.341 244 G HA2 0.209 4.169 3.960 -0.000 0.000 0.299 244 G HA3 0.209 4.169 3.960 -0.000 0.000 0.299 244 G C -1.950 172.973 174.900 0.038 0.000 1.274 244 G CA -0.934 44.195 45.100 0.048 0.000 0.853 244 G HN 0.798 nan 8.290 nan 0.000 0.493 245 H N -0.790 118.404 119.070 0.208 0.000 2.731 245 H HA 0.604 5.160 4.556 -0.000 0.000 0.368 245 H C 0.406 175.829 175.328 0.159 0.000 1.168 245 H CA -0.948 55.182 56.048 0.136 0.000 1.181 245 H CB 1.713 31.584 29.762 0.181 0.000 1.743 245 H HN 0.356 nan 8.280 nan 0.000 0.547 246 L N -0.185 121.131 121.223 0.155 0.000 2.270 246 L HA 0.189 4.529 4.340 -0.000 0.000 0.210 246 L C 0.672 177.625 176.870 0.139 0.000 1.104 246 L CA 0.815 55.709 54.840 0.089 0.000 0.804 246 L CB -0.065 42.008 42.059 0.024 0.000 0.937 246 L HN 0.336 nan 8.230 nan 0.000 0.450 247 R N -0.564 120.064 120.500 0.214 0.000 2.534 247 R HA 0.362 4.702 4.340 -0.000 0.000 0.301 247 R C -0.349 176.129 176.300 0.297 0.000 0.961 247 R CA -0.453 55.763 56.100 0.194 0.000 0.871 247 R CB 2.074 32.451 30.300 0.128 0.000 1.170 247 R HN -0.107 nan 8.270 nan 0.000 0.446 248 S N 1.718 117.564 115.700 0.244 0.000 2.558 248 S HA 0.011 4.481 4.470 -0.000 0.000 0.293 248 S C -0.167 174.575 174.600 0.237 0.000 1.292 248 S CA 0.455 58.827 58.200 0.287 0.000 1.063 248 S CB 0.310 63.669 63.200 0.266 0.000 0.831 248 S HN 0.567 nan 8.310 nan 0.000 0.499 249 D N -0.468 120.052 120.400 0.200 0.000 2.970 249 D HA 0.494 5.134 4.640 -0.000 0.000 0.344 249 D C -1.073 175.320 176.300 0.154 0.000 1.365 249 D CA -0.438 53.646 54.000 0.141 0.000 0.910 249 D CB 0.878 41.692 40.800 0.023 0.000 1.445 249 D HN 0.365 nan 8.370 nan 0.000 0.532 250 V N -1.927 118.065 119.914 0.131 0.000 2.994 250 V HA 1.078 5.197 4.120 -0.000 0.000 0.318 250 V C 0.293 176.400 176.094 0.022 0.000 1.085 250 V CA 0.070 62.463 62.300 0.155 0.000 0.998 250 V CB 0.926 32.898 31.823 0.247 0.000 1.063 250 V HN 1.117 nan 8.190 nan 0.000 0.447 251 G N 1.032 109.844 108.800 0.019 0.000 2.435 251 G HA2 0.242 4.202 3.960 -0.000 0.000 0.603 251 G HA3 0.242 4.202 3.960 -0.000 0.000 0.603 251 G C -1.662 173.184 174.900 -0.089 0.000 1.496 251 G CA -0.319 44.753 45.100 -0.047 0.000 0.896 251 G HN 1.247 nan 8.290 nan 0.000 0.657 252 D N 0.263 120.607 120.400 -0.093 0.000 2.295 252 D HA 0.560 5.200 4.640 -0.000 0.000 0.248 252 D C 1.412 177.620 176.300 -0.153 0.000 1.154 252 D CA 0.509 54.443 54.000 -0.109 0.000 0.857 252 D CB 1.223 41.949 40.800 -0.123 0.000 1.117 252 D HN 0.765 nan 8.370 nan 0.000 0.468 253 T N 1.238 115.691 114.554 -0.167 0.000 3.170 253 T HA 0.155 4.505 4.350 -0.000 0.000 0.288 253 T C 0.342 174.987 174.700 -0.092 0.000 0.992 253 T CA -0.641 61.297 62.100 -0.271 0.000 0.909 253 T CB -0.631 67.843 68.868 -0.656 0.000 1.133 253 T HN 0.197 nan 8.240 nan 0.000 0.530 254 F N 3.581 123.436 119.950 -0.157 0.000 2.494 254 F HA 0.550 5.077 4.527 -0.000 0.000 0.369 254 F C 0.056 175.820 175.800 -0.061 0.000 1.098 254 F CA -0.920 57.034 58.000 -0.076 0.000 1.154 254 F CB -0.010 38.986 39.000 -0.007 0.000 1.103 254 F HN 0.256 nan 8.300 nan 0.000 0.549 255 Q N 3.900 123.509 119.800 -0.318 0.000 2.462 255 Q HA 0.714 5.054 4.340 -0.000 0.000 0.285 255 Q C -1.275 174.527 176.000 -0.329 0.000 1.035 255 Q CA -1.362 54.210 55.803 -0.386 0.000 0.799 255 Q CB 2.215 30.750 28.738 -0.338 0.000 1.452 255 Q HN 0.715 nan 8.270 nan 0.000 0.404 256 A N 1.510 124.182 122.820 -0.246 0.000 2.304 256 A HA 0.698 5.018 4.320 -0.000 0.000 0.301 256 A C -0.590 176.972 177.584 -0.037 0.000 1.132 256 A CA -0.414 51.526 52.037 -0.162 0.000 0.819 256 A CB 0.343 19.265 19.000 -0.130 0.000 1.094 256 A HN 0.613 nan 8.150 nan 0.000 0.492 257 I N 1.798 122.351 120.570 -0.029 0.000 2.355 257 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 257 I C 0.630 176.767 176.117 0.032 0.000 0.999 257 I CA -0.197 61.155 61.300 0.087 0.000 1.163 257 I CB 1.530 39.585 38.000 0.092 0.000 1.316 257 I HN 0.730 nan 8.210 nan 0.000 0.454 258 A N 3.903 126.753 122.820 0.051 0.000 2.247 258 A HA 0.478 4.798 4.320 -0.000 0.000 0.313 258 A C 1.232 178.823 177.584 0.011 0.000 1.109 258 A CA -0.001 52.055 52.037 0.032 0.000 0.890 258 A CB 0.740 19.766 19.000 0.043 0.000 1.239 258 A HN 0.778 nan 8.150 nan 0.000 0.506 259 S N -0.847 114.872 115.700 0.031 0.000 2.399 259 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 259 S C 0.756 175.170 174.600 -0.310 0.000 1.022 259 S CA 2.084 60.251 58.200 -0.054 0.000 0.983 259 S CB -0.451 62.807 63.200 0.097 0.000 0.803 259 S HN 0.797 nan 8.310 nan 0.000 0.480 260 H N 0.631 119.688 119.070 -0.022 0.000 2.865 260 H HA 0.521 5.077 4.556 -0.000 0.000 0.247 260 H C -0.019 175.250 175.328 -0.098 0.000 1.181 260 H CA 0.163 56.182 56.048 -0.048 0.000 0.975 260 H CB 0.824 30.570 29.762 -0.026 0.000 1.899 260 H HN 0.544 nan 8.280 nan 0.000 0.651 261 S N -1.679 113.975 115.700 -0.077 0.000 2.663 261 S HA 0.348 4.818 4.470 -0.000 0.000 0.264 261 S C -1.728 172.762 174.600 -0.184 0.000 1.112 261 S CA -1.092 57.003 58.200 -0.176 0.000 0.823 261 S CB 1.364 64.540 63.200 -0.040 0.000 1.111 261 S HN -0.003 nan 8.310 nan 0.000 0.476 262 Y N 0.616 120.928 120.300 0.020 0.000 2.403 262 Y HA 0.873 5.423 4.550 -0.000 0.000 0.323 262 Y C 0.826 176.716 175.900 -0.017 0.000 1.226 262 Y CA -0.075 58.018 58.100 -0.012 0.000 1.235 262 Y CB 1.511 39.960 38.460 -0.018 0.000 1.248 262 Y HN 1.181 nan 8.280 nan 0.000 0.489 263 A N 0.551 123.456 122.820 0.140 0.000 2.530 263 A HA 0.446 4.766 4.320 -0.000 0.000 0.288 263 A C -1.282 176.296 177.584 -0.010 0.000 1.172 263 A CA -0.806 51.264 52.037 0.054 0.000 0.733 263 A CB 1.055 20.080 19.000 0.041 0.000 1.320 263 A HN 0.608 nan 8.150 nan 0.000 0.419 264 D N 0.803 121.191 120.400 -0.020 0.000 2.371 264 D HA 0.199 4.838 4.640 -0.000 0.000 0.256 264 D C -1.321 174.909 176.300 -0.116 0.000 1.193 264 D CA -1.364 52.601 54.000 -0.058 0.000 0.881 264 D CB 1.203 41.977 40.800 -0.043 0.000 1.143 264 D HN 0.185 nan 8.370 nan 0.000 0.473 265 P HA -0.078 nan 4.420 nan 0.000 0.226 265 P C 1.347 178.578 177.300 -0.115 0.000 1.153 265 P CA 0.585 63.484 63.100 -0.334 0.000 0.777 265 P CB 0.365 31.482 31.700 -0.971 0.000 0.794 266 L N -1.405 119.722 121.223 -0.160 0.000 2.591 266 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 266 L C 1.070 177.882 176.870 -0.097 0.000 1.133 266 L CA 0.223 54.960 54.840 -0.172 0.000 0.880 266 L CB -0.384 41.445 42.059 -0.385 0.000 1.033 266 L HN -0.019 nan 8.230 nan 0.000 0.450 267 Q N -0.045 119.699 119.800 -0.093 0.000 2.241 267 Q HA 0.210 4.550 4.340 -0.000 0.000 0.254 267 Q C -0.269 175.682 176.000 -0.082 0.000 0.917 267 Q CA -0.439 55.261 55.803 -0.173 0.000 0.919 267 Q CB 0.910 29.547 28.738 -0.167 0.000 1.237 267 Q HN 0.194 nan 8.270 nan 0.000 0.434 268 H N -1.093 117.969 119.070 -0.013 0.000 2.680 268 H HA -0.120 4.436 4.556 -0.000 0.000 0.328 268 H C -2.239 173.080 175.328 -0.016 0.000 1.139 268 H CA 0.029 56.068 56.048 -0.015 0.000 1.124 268 H CB -1.657 28.097 29.762 -0.014 0.000 1.584 268 H HN 0.327 nan 8.280 nan 0.000 0.410 269 P HA 0.136 nan 4.420 nan 0.000 0.264 269 P C 1.224 178.516 177.300 -0.012 0.000 1.193 269 P CA 1.802 64.904 63.100 0.004 0.000 0.763 269 P CB 0.694 32.406 31.700 0.020 0.000 0.810 270 G N 3.361 112.142 108.800 -0.033 0.000 2.225 270 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 270 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 270 G C 0.956 175.918 174.900 0.104 0.000 0.988 270 G CA -0.180 44.935 45.100 0.025 0.000 0.625 270 G HN 0.550 nan 8.290 nan 0.000 0.527 271 R N 0.257 120.818 120.500 0.103 0.000 2.472 271 R HA 0.606 4.946 4.340 -0.000 0.000 0.279 271 R C 0.628 177.017 176.300 0.149 0.000 0.953 271 R CA 0.681 56.867 56.100 0.144 0.000 1.088 271 R CB 0.980 31.315 30.300 0.059 0.000 1.197 271 R HN 0.603 nan 8.270 nan 0.000 0.536 272 A N 0.907 123.727 122.820 -0.001 0.000 2.414 272 A HA 0.309 4.629 4.320 -0.000 0.000 0.306 272 A C -1.451 175.689 177.584 -0.740 0.000 1.054 272 A CA -0.724 51.175 52.037 -0.229 0.000 0.724 272 A CB 1.576 20.512 19.000 -0.107 0.000 1.267 272 A HN 0.017 nan 8.150 nan 0.000 0.418 273 D N 1.599 121.413 120.400 -0.977 0.000 2.348 273 D HA 0.467 5.107 4.640 -0.000 0.000 0.253 273 D C -0.493 175.543 176.300 -0.440 0.000 1.161 273 D CA 0.431 53.787 54.000 -1.072 0.000 0.876 273 D CB 0.302 40.684 40.800 -0.696 0.000 1.160 273 D HN 0.394 nan 8.370 nan 0.000 0.459 274 L N 2.702 123.741 121.223 -0.307 0.000 2.330 274 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 274 L C 0.551 177.417 176.870 -0.006 0.000 1.013 274 L CA -0.675 54.098 54.840 -0.110 0.000 0.816 274 L CB 2.099 44.172 42.059 0.023 0.000 1.287 274 L HN 0.344 nan 8.230 nan 0.000 0.435 275 T N 0.700 115.271 114.554 0.028 0.000 2.762 275 T HA 0.863 5.213 4.350 -0.000 0.000 0.301 275 T C -1.996 172.766 174.700 0.104 0.000 1.299 275 T CA -0.247 61.881 62.100 0.047 0.000 1.005 275 T CB 1.987 70.833 68.868 -0.036 0.000 1.377 275 T HN 0.835 nan 8.240 nan 0.000 0.504 276 A N 1.303 124.168 122.820 0.074 0.000 2.594 276 A HA 0.623 4.943 4.320 -0.000 0.000 0.296 276 A C -0.923 176.738 177.584 0.128 0.000 1.061 276 A CA -0.673 51.419 52.037 0.092 0.000 0.689 276 A CB 0.557 19.617 19.000 0.102 0.000 1.280 276 A HN 0.995 nan 8.150 nan 0.000 0.406 277 H N 0.122 119.194 119.070 0.004 0.000 3.016 277 H HA 0.201 4.757 4.556 -0.000 0.000 0.345 277 H C -0.077 175.254 175.328 0.005 0.000 1.066 277 H CA 0.283 56.385 56.048 0.090 0.000 1.390 277 H CB 0.691 30.630 29.762 0.294 0.000 1.344 277 H HN 0.368 nan 8.280 nan 0.000 0.605 278 V N 3.219 123.143 119.914 0.016 0.000 2.465 278 V HA -0.054 4.066 4.120 -0.000 0.000 0.279 278 V C 0.401 176.225 176.094 -0.450 0.000 1.045 278 V CA -0.436 61.709 62.300 -0.258 0.000 0.938 278 V CB 1.433 32.956 31.823 -0.500 0.000 0.986 278 V HN 0.732 nan 8.190 nan 0.000 0.467 279 D N 3.866 124.007 120.400 -0.431 0.000 2.422 279 D HA 0.170 4.810 4.640 -0.000 0.000 0.227 279 D C 0.647 176.715 176.300 -0.387 0.000 1.190 279 D CA -0.084 53.642 54.000 -0.457 0.000 0.905 279 D CB 0.507 41.218 40.800 -0.148 0.000 1.034 279 D HN 0.419 nan 8.370 nan 0.000 0.507 280 F N 1.387 121.140 119.950 -0.327 0.000 2.502 280 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 280 F C 2.138 177.850 175.800 -0.147 0.000 1.111 280 F CA 0.382 58.247 58.000 -0.225 0.000 1.445 280 F CB 0.168 39.050 39.000 -0.197 0.000 1.081 280 F HN 0.326 nan 8.300 nan 0.000 0.558 281 D N 0.315 120.738 120.400 0.039 0.000 2.103 281 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 281 D C 2.291 178.587 176.300 -0.008 0.000 0.978 281 D CA 1.312 55.335 54.000 0.039 0.000 0.829 281 D CB -0.191 40.658 40.800 0.081 0.000 0.981 281 D HN 0.147 nan 8.370 nan 0.000 0.464 282 A N 0.120 122.920 122.820 -0.032 0.000 1.930 282 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 282 A C 2.224 179.747 177.584 -0.101 0.000 1.175 282 A CA 0.890 52.899 52.037 -0.047 0.000 0.627 282 A CB -0.609 18.374 19.000 -0.027 0.000 0.815 282 A HN 0.286 nan 8.150 nan 0.000 0.443 283 L N -0.130 120.985 121.223 -0.180 0.000 2.017 283 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 283 L C 2.769 179.559 176.870 -0.134 0.000 1.073 283 L CA 2.013 56.709 54.840 -0.239 0.000 0.745 283 L CB -1.253 40.557 42.059 -0.416 0.000 0.894 283 L HN 0.389 nan 8.230 nan 0.000 0.432 284 G N -1.227 107.524 108.800 -0.081 0.000 2.418 284 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 284 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 284 G C 1.846 176.719 174.900 -0.045 0.000 1.158 284 G CA 0.515 45.588 45.100 -0.045 0.000 0.771 284 G HN 0.268 nan 8.290 nan 0.000 0.545 285 R N 0.399 120.873 120.500 -0.044 0.000 2.073 285 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 285 R C 3.061 179.334 176.300 -0.044 0.000 1.134 285 R CA 1.157 57.232 56.100 -0.041 0.000 0.952 285 R CB -0.422 29.855 30.300 -0.038 0.000 0.850 285 R HN 0.353 nan 8.270 nan 0.000 0.433 286 A N 1.307 124.097 122.820 -0.051 0.000 1.902 286 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 286 A C 2.381 179.945 177.584 -0.033 0.000 1.181 286 A CA 1.776 53.787 52.037 -0.043 0.000 0.623 286 A CB -0.640 18.332 19.000 -0.047 0.000 0.818 286 A HN 0.413 nan 8.150 nan 0.000 0.443 287 A N -0.261 122.537 122.820 -0.037 0.000 1.865 287 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 287 A C 1.932 179.505 177.584 -0.019 0.000 1.191 287 A CA 1.717 53.742 52.037 -0.021 0.000 0.623 287 A CB -0.527 18.460 19.000 -0.021 0.000 0.826 287 A HN 0.486 nan 8.150 nan 0.000 0.444 288 E N 0.473 120.655 120.200 -0.030 0.000 2.153 288 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 288 E C 2.378 178.962 176.600 -0.026 0.000 0.988 288 E CA 1.423 57.805 56.400 -0.031 0.000 0.811 288 E CB -0.542 29.136 29.700 -0.038 0.000 0.746 288 E HN 0.781 nan 8.360 nan 0.000 0.466 289 S N 1.201 116.885 115.700 -0.027 0.000 2.442 289 S HA -0.126 4.343 4.470 -0.000 0.000 0.236 289 S C 1.916 176.504 174.600 -0.020 0.000 1.007 289 S CA 1.078 59.261 58.200 -0.027 0.000 0.965 289 S CB -0.612 62.568 63.200 -0.033 0.000 0.773 289 S HN 0.439 nan 8.310 nan 0.000 0.504 290 I N -3.583 116.979 120.570 -0.013 0.000 3.927 290 I HA 0.669 4.839 4.170 -0.000 0.000 0.332 290 I C 1.234 177.350 176.117 -0.001 0.000 1.485 290 I CA -0.078 61.218 61.300 -0.005 0.000 1.131 290 I CB -0.007 37.994 38.000 0.001 0.000 1.092 290 I HN 0.328 nan 8.210 nan 0.000 0.410 291 G N 1.386 110.183 108.800 -0.005 0.000 2.176 291 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 291 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 291 G C 0.388 175.290 174.900 0.004 0.000 0.986 291 G CA -0.078 45.021 45.100 -0.002 0.000 0.643 291 G HN 0.868 nan 8.290 nan 0.000 0.522 292 A N -0.165 122.659 122.820 0.007 0.000 2.271 292 A HA 0.813 5.133 4.320 -0.000 0.000 0.288 292 A C 0.569 178.153 177.584 -0.001 0.000 1.094 292 A CA 0.186 52.235 52.037 0.020 0.000 0.828 292 A CB 0.592 19.613 19.000 0.034 0.000 1.091 292 A HN 0.658 nan 8.150 nan 0.000 0.493 293 R N 0.632 121.135 120.500 0.006 0.000 2.338 293 R HA 0.554 4.894 4.340 -0.000 0.000 0.317 293 R C -0.355 175.846 176.300 -0.166 0.000 0.968 293 R CA -0.261 55.786 56.100 -0.088 0.000 0.849 293 R CB 1.173 31.418 30.300 -0.092 0.000 1.128 293 R HN 0.872 nan 8.270 nan 0.000 0.448 294 A N 4.306 126.999 122.820 -0.212 0.000 2.327 294 A HA 0.377 4.697 4.320 -0.000 0.000 0.283 294 A C -0.896 176.474 177.584 -0.357 0.000 1.127 294 A CA -0.358 51.584 52.037 -0.159 0.000 0.810 294 A CB 0.540 19.495 19.000 -0.075 0.000 1.066 294 A HN 0.824 nan 8.150 nan 0.000 0.492 295 H N 0.594 119.694 119.070 0.050 0.000 2.689 295 H HA 0.539 5.095 4.556 -0.000 0.000 0.346 295 H C 0.755 176.106 175.328 0.038 0.000 1.037 295 H CA 0.447 56.532 56.048 0.061 0.000 1.234 295 H CB 1.583 31.410 29.762 0.108 0.000 1.572 295 H HN 1.433 nan 8.280 nan 0.000 0.524 296 G N 3.833 112.709 108.800 0.127 0.000 2.503 296 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 296 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 296 G C -2.348 172.565 174.900 0.021 0.000 1.179 296 G CA -0.556 44.581 45.100 0.060 0.000 0.944 296 G HN 0.572 nan 8.290 nan 0.000 0.580 297 P HA 0.654 nan 4.420 nan 0.000 0.278 297 P C -0.137 177.100 177.300 -0.106 0.000 1.266 297 P CA 0.357 63.405 63.100 -0.088 0.000 0.807 297 P CB 1.564 33.172 31.700 -0.153 0.000 1.094 298 V N -3.529 116.290 119.914 -0.157 0.000 3.160 298 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 298 V C 0.069 176.071 176.094 -0.153 0.000 1.181 298 V CA -0.887 61.353 62.300 -0.099 0.000 1.047 298 V CB 0.934 32.759 31.823 0.004 0.000 1.068 298 V HN 0.769 nan 8.190 nan 0.000 0.441 299 T N -1.461 113.044 114.554 -0.083 0.000 2.898 299 T HA 0.238 4.588 4.350 -0.000 0.000 0.301 299 T C 0.906 175.604 174.700 -0.004 0.000 1.049 299 T CA 0.774 62.828 62.100 -0.077 0.000 1.095 299 T CB 1.201 70.046 68.868 -0.037 0.000 0.976 299 T HN 1.031 nan 8.240 nan 0.000 0.539 300 Q N 1.714 121.526 119.800 0.019 0.000 2.096 300 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 300 Q C 2.328 178.411 176.000 0.138 0.000 0.982 300 Q CA 1.977 57.848 55.803 0.115 0.000 0.850 300 Q CB -1.040 27.781 28.738 0.139 0.000 0.901 300 Q HN 1.001 nan 8.270 nan 0.000 0.422 301 G N 0.322 109.167 108.800 0.075 0.000 2.446 301 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 301 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 301 G C 1.461 176.398 174.900 0.062 0.000 1.168 301 G CA 0.989 46.124 45.100 0.059 0.000 0.771 301 G HN 0.518 nan 8.290 nan 0.000 0.551 302 A N 0.184 123.043 122.820 0.064 0.000 1.902 302 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 302 A C 2.179 179.818 177.584 0.091 0.000 1.181 302 A CA 1.587 53.660 52.037 0.061 0.000 0.623 302 A CB -0.551 18.481 19.000 0.053 0.000 0.818 302 A HN 0.378 nan 8.150 nan 0.000 0.443 303 F N 0.764 120.693 119.950 -0.034 0.000 2.069 303 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 303 F C 1.932 177.706 175.800 -0.043 0.000 1.113 303 F CA 1.889 59.857 58.000 -0.053 0.000 1.214 303 F CB -0.366 38.576 39.000 -0.097 0.000 0.978 303 F HN 0.139 nan 8.300 nan 0.000 0.474 304 L N -0.179 121.029 121.223 -0.025 0.000 2.141 304 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 304 L C 2.427 179.232 176.870 -0.108 0.000 1.094 304 L CA 1.315 56.085 54.840 -0.117 0.000 0.763 304 L CB -0.701 41.387 42.059 0.048 0.000 0.908 304 L HN 0.083 nan 8.230 nan 0.000 0.437 305 K N 0.131 120.501 120.400 -0.050 0.000 2.097 305 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 305 K C 2.227 178.789 176.600 -0.063 0.000 1.050 305 K CA 1.108 57.371 56.287 -0.038 0.000 0.938 305 K CB -0.045 32.450 32.500 -0.009 0.000 0.718 305 K HN 0.250 nan 8.250 nan 0.000 0.442 306 R N 0.569 121.017 120.500 -0.087 0.000 2.189 306 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 306 R C 1.847 178.072 176.300 -0.126 0.000 1.092 306 R CA 0.727 56.775 56.100 -0.087 0.000 0.989 306 R CB -0.088 30.170 30.300 -0.070 0.000 0.876 306 R HN 0.159 nan 8.270 nan 0.000 0.457 307 L N -0.379 120.719 121.223 -0.208 0.000 2.591 307 L HA 0.161 4.500 4.340 -0.000 0.000 0.228 307 L C 0.879 177.689 176.870 -0.101 0.000 1.133 307 L CA 0.351 55.078 54.840 -0.188 0.000 0.880 307 L CB 0.178 42.049 42.059 -0.313 0.000 1.033 307 L HN 0.447 nan 8.230 nan 0.000 0.450 308 G N 0.501 109.255 108.800 -0.076 0.000 2.142 308 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 308 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 308 G C 0.780 175.661 174.900 -0.032 0.000 1.015 308 G CA 0.375 45.449 45.100 -0.043 0.000 0.716 308 G HN 0.384 nan 8.290 nan 0.000 0.508 309 I N -0.187 120.362 120.570 -0.035 0.000 2.361 309 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 309 I C 2.418 178.534 176.117 -0.001 0.000 1.133 309 I CA 2.200 63.493 61.300 -0.012 0.000 1.413 309 I CB -0.002 37.998 38.000 0.001 0.000 1.073 309 I HN 0.500 nan 8.210 nan 0.000 0.424 310 E N -0.216 119.982 120.200 -0.004 0.000 2.077 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 310 E C 1.985 178.585 176.600 -0.000 0.000 0.989 310 E CA 1.898 58.298 56.400 0.000 0.000 0.800 310 E CB -0.131 29.568 29.700 -0.001 0.000 0.746 310 E HN 0.487 nan 8.360 nan 0.000 0.452 311 T N 0.777 115.329 114.554 -0.004 0.000 2.777 311 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 311 T C 1.830 176.530 174.700 -0.001 0.000 1.040 311 T CA 1.306 63.404 62.100 -0.003 0.000 1.141 311 T CB -0.110 68.755 68.868 -0.005 0.000 0.868 311 T HN -0.007 nan 8.240 nan 0.000 0.444 312 R N 1.958 122.458 120.500 -0.001 0.000 2.081 312 R HA 0.124 4.464 4.340 -0.000 0.000 0.235 312 R C 2.329 178.633 176.300 0.007 0.000 1.131 312 R CA 1.702 57.804 56.100 0.003 0.000 0.960 312 R CB -0.995 29.307 30.300 0.004 0.000 0.856 312 R HN 0.320 nan 8.270 nan 0.000 0.436 313 A N 0.497 123.323 122.820 0.009 0.000 1.877 313 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 313 A C 1.946 179.534 177.584 0.008 0.000 1.186 313 A CA 1.317 53.361 52.037 0.011 0.000 0.620 313 A CB -0.602 18.405 19.000 0.012 0.000 0.822 313 A HN 0.293 nan 8.150 nan 0.000 0.443 314 L N 0.125 121.351 121.223 0.005 0.000 2.042 314 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 314 L C 2.773 179.645 176.870 0.003 0.000 1.076 314 L CA 2.117 56.959 54.840 0.004 0.000 0.749 314 L CB -1.379 40.682 42.059 0.003 0.000 0.893 314 L HN 0.347 nan 8.230 nan 0.000 0.432 315 S N -0.834 114.868 115.700 0.003 0.000 2.368 315 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 315 S C 1.176 175.778 174.600 0.003 0.000 1.030 315 S CA 0.416 58.617 58.200 0.002 0.000 0.999 315 S CB -0.193 63.008 63.200 0.001 0.000 0.844 315 S HN 0.196 nan 8.310 nan 0.000 0.459 319 K N 0.595 120.996 120.400 0.001 0.000 2.358 319 K HA 0.571 4.891 4.320 -0.000 0.000 0.197 319 K C 0.580 177.180 176.600 0.001 0.000 1.025 319 K CA 0.561 56.848 56.287 0.000 0.000 1.104 319 K CB 1.022 33.522 32.500 0.000 0.000 0.855 319 K HN 0.506 nan 8.250 nan 0.000 0.531 320 A N 1.309 124.129 122.820 0.001 0.000 2.269 320 A HA 0.372 4.692 4.320 -0.000 0.000 0.319 320 A C 0.397 177.981 177.584 0.000 0.000 1.110 320 A CA -0.602 51.436 52.037 0.001 0.000 0.847 320 A CB 0.382 19.384 19.000 0.002 0.000 1.161 320 A HN 0.241 nan 8.150 nan 0.000 0.497 321 T N -1.110 113.444 114.554 -0.000 0.000 2.802 321 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 321 T C -1.864 172.835 174.700 -0.001 0.000 1.053 321 T CA -0.656 61.443 62.100 -0.001 0.000 1.058 321 T CB 0.099 68.966 68.868 -0.002 0.000 0.988 321 T HN 0.323 nan 8.240 nan 0.000 0.539 322 P HA -0.136 nan 4.420 nan 0.000 0.215 322 P C 1.802 179.101 177.300 -0.001 0.000 1.157 322 P CA 1.023 64.123 63.100 -0.001 0.000 0.874 322 P CB 0.047 31.746 31.700 -0.001 0.000 0.790 323 Q N -0.259 119.539 119.800 -0.002 0.000 2.079 323 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 323 Q C 1.929 177.927 176.000 -0.003 0.000 0.974 323 Q CA 1.571 57.372 55.803 -0.003 0.000 0.840 323 Q CB -1.254 27.480 28.738 -0.005 0.000 0.898 323 Q HN -0.006 nan 8.270 nan 0.000 0.430 324 V N 0.092 120.005 119.914 -0.002 0.000 2.407 324 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 324 V C 2.336 178.431 176.094 0.001 0.000 1.055 324 V CA 1.797 64.096 62.300 -0.001 0.000 1.049 324 V CB -0.933 30.890 31.823 -0.001 0.000 0.662 324 V HN 0.444 nan 8.190 nan 0.000 0.455 325 S N -0.573 115.128 115.700 0.001 0.000 2.382 325 S HA -0.281 4.189 4.470 -0.000 0.000 0.228 325 S C 2.082 176.684 174.600 0.003 0.000 1.027 325 S CA 2.107 60.308 58.200 0.002 0.000 0.991 325 S CB -0.225 62.976 63.200 0.002 0.000 0.823 325 S HN 0.732 nan 8.310 nan 0.000 0.469 326 E N -0.056 120.145 120.200 0.002 0.000 2.106 326 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 326 E C 1.384 177.986 176.600 0.002 0.000 0.984 326 E CA 1.338 57.739 56.400 0.002 0.000 0.806 326 E CB -0.092 29.608 29.700 0.001 0.000 0.750 326 E HN 0.486 nan 8.360 nan 0.000 0.458 327 D N 0.387 120.788 120.400 0.001 0.000 2.144 327 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 327 D C 1.973 178.275 176.300 0.004 0.000 0.984 327 D CA 0.872 54.872 54.000 0.000 0.000 0.834 327 D CB -0.091 40.708 40.800 -0.003 0.000 0.955 327 D HN 0.321 nan 8.370 nan 0.000 0.465 328 I N 1.111 121.685 120.570 0.006 0.000 2.252 328 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 328 I C 2.497 178.620 176.117 0.009 0.000 1.102 328 I CA 0.906 62.212 61.300 0.009 0.000 1.385 328 I CB -0.212 37.794 38.000 0.010 0.000 1.064 328 I HN -0.087 nan 8.210 nan 0.000 0.414 329 A N 0.970 123.794 122.820 0.007 0.000 1.908 329 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 329 A C 2.427 180.015 177.584 0.006 0.000 1.181 329 A CA 2.005 54.046 52.037 0.007 0.000 0.627 329 A CB -1.409 17.594 19.000 0.005 0.000 0.818 329 A HN 0.468 nan 8.150 nan 0.000 0.445 330 G N -0.756 108.047 108.800 0.005 0.000 2.408 330 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 330 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 330 G C 1.728 176.628 174.900 0.001 0.000 1.150 330 G CA 1.281 46.383 45.100 0.004 0.000 0.776 330 G HN 0.779 nan 8.290 nan 0.000 0.542 331 A N 0.647 123.468 122.820 0.002 0.000 1.902 331 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 331 A C 2.345 179.930 177.584 0.003 0.000 1.181 331 A CA 1.721 53.757 52.037 -0.000 0.000 0.623 331 A CB -0.461 18.544 19.000 0.008 0.000 0.818 331 A HN 0.495 nan 8.150 nan 0.000 0.443 332 L N -0.145 121.084 121.223 0.010 0.000 2.042 332 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 332 L C 2.402 179.277 176.870 0.009 0.000 1.076 332 L CA 2.454 57.303 54.840 0.014 0.000 0.749 332 L CB -0.753 41.314 42.059 0.014 0.000 0.893 332 L HN 0.520 nan 8.230 nan 0.000 0.432 333 Q N -0.767 119.036 119.800 0.005 0.000 2.046 333 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 333 Q C 2.313 178.311 176.000 -0.004 0.000 0.975 333 Q CA 1.747 57.552 55.803 0.003 0.000 0.836 333 Q CB -0.188 28.553 28.738 0.005 0.000 0.896 333 Q HN 0.524 nan 8.270 nan 0.000 0.428 334 R N 0.001 120.493 120.500 -0.013 0.000 2.105 334 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 334 R C 1.981 178.246 176.300 -0.059 0.000 1.135 334 R CA 0.931 57.012 56.100 -0.032 0.000 0.967 334 R CB -0.195 30.081 30.300 -0.040 0.000 0.861 334 R HN 0.143 nan 8.270 nan 0.000 0.442 335 L N -0.190 121.005 121.223 -0.046 0.000 2.179 335 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 335 L C 2.215 179.080 176.870 -0.009 0.000 1.096 335 L CA 1.928 56.739 54.840 -0.047 0.000 0.779 335 L CB -0.406 41.658 42.059 0.009 0.000 0.922 335 L HN 0.325 nan 8.230 nan 0.000 0.443 336 T N -5.368 109.190 114.554 0.006 0.000 3.004 336 T HA 0.374 4.724 4.350 -0.000 0.000 0.266 336 T C 0.887 175.595 174.700 0.013 0.000 0.986 336 T CA 0.253 62.364 62.100 0.019 0.000 0.902 336 T CB 0.137 69.020 68.868 0.025 0.000 1.118 336 T HN 0.141 nan 8.240 nan 0.000 0.522 337 G N 1.302 110.107 108.800 0.008 0.000 2.583 337 G HA2 0.658 4.618 3.960 -0.000 0.000 0.280 337 G HA3 0.658 4.618 3.960 -0.000 0.000 0.280 337 G C -1.035 173.873 174.900 0.013 0.000 1.376 337 G CA -0.974 44.133 45.100 0.011 0.000 1.043 337 G HN 0.657 nan 8.290 nan 0.000 0.538 338 E N -2.059 118.152 120.200 0.018 0.000 2.340 338 E HA 0.589 4.939 4.350 -0.000 0.000 0.273 338 E C -0.268 176.350 176.600 0.029 0.000 0.891 338 E CA -0.678 55.737 56.400 0.025 0.000 0.757 338 E CB 1.869 31.583 29.700 0.024 0.000 1.231 338 E HN 1.721 nan 8.360 nan 0.000 0.439 339 G N 1.760 110.584 108.800 0.040 0.000 2.675 339 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 339 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 339 G C 0.062 174.984 174.900 0.037 0.000 1.215 339 G CA -0.446 44.678 45.100 0.041 0.000 0.777 339 G HN 0.727 nan 8.290 nan 0.000 0.638 340 R N -0.657 119.866 120.500 0.038 0.000 3.758 340 R HA -0.219 4.121 4.340 -0.000 0.000 0.299 340 R C 1.665 177.984 176.300 0.032 0.000 1.182 340 R CA 2.215 58.334 56.100 0.032 0.000 0.809 340 R CB -1.943 28.372 30.300 0.025 0.000 1.249 340 R HN 2.927 nan 8.270 nan 0.000 0.497 341 G N -1.726 107.100 108.800 0.044 0.000 2.176 341 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 341 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 341 G C 0.465 175.395 174.900 0.050 0.000 0.979 341 G CA 0.604 45.732 45.100 0.047 0.000 0.641 341 G HN 0.940 nan 8.290 nan 0.000 0.530 348 K N 1.745 121.972 120.400 -0.288 0.000 2.400 348 K HA 0.933 5.253 4.320 -0.000 0.000 0.246 348 K C -1.449 174.812 176.600 -0.565 0.000 0.995 348 K CA -0.952 54.959 56.287 -0.625 0.000 0.840 348 K CB 2.680 34.373 32.500 -1.345 0.000 1.293 348 K HN 0.328 nan 8.250 nan 0.000 0.445 349 V N 1.783 121.372 119.914 -0.541 0.000 2.709 349 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 349 V C -0.557 175.338 176.094 -0.332 0.000 1.062 349 V CA -0.918 61.129 62.300 -0.422 0.000 0.901 349 V CB 2.160 33.566 31.823 -0.696 0.000 1.003 349 V HN 0.730 nan 8.190 nan 0.000 0.425 350 I N 2.276 122.766 120.570 -0.133 0.000 2.686 350 I HA 0.856 5.026 4.170 -0.000 0.000 0.295 350 I C 0.088 176.193 176.117 -0.020 0.000 1.114 350 I CA -0.267 61.022 61.300 -0.018 0.000 1.038 350 I CB 2.199 40.300 38.000 0.168 0.000 1.238 350 I HN 0.769 nan 8.210 nan 0.000 0.420 351 G N 5.683 114.526 108.800 0.073 0.000 2.420 351 G HA2 0.656 4.616 3.960 -0.000 0.000 0.331 351 G HA3 0.656 4.616 3.960 -0.000 0.000 0.331 351 G C -1.713 173.350 174.900 0.272 0.000 1.168 351 G CA -0.443 44.760 45.100 0.171 0.000 0.936 351 G HN 0.415 nan 8.290 nan 0.000 0.479 352 V N 1.234 121.299 119.914 0.252 0.000 2.577 352 V HA 0.712 4.832 4.120 -0.000 0.000 0.303 352 V C 0.023 176.261 176.094 0.239 0.000 1.042 352 V CA -0.560 61.872 62.300 0.220 0.000 0.872 352 V CB 1.376 33.264 31.823 0.109 0.000 0.998 352 V HN 1.171 nan 8.190 nan 0.000 0.423 353 S N 2.175 118.036 115.700 0.268 0.000 2.740 353 S HA 0.589 5.059 4.470 -0.000 0.000 0.300 353 S C -0.882 173.806 174.600 0.147 0.000 1.147 353 S CA -0.803 57.522 58.200 0.209 0.000 0.871 353 S CB 1.896 65.238 63.200 0.236 0.000 1.173 353 S HN 0.663 nan 8.310 nan 0.000 0.510 354 D N 1.733 122.197 120.400 0.107 0.000 2.458 354 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 354 D C -1.094 175.252 176.300 0.078 0.000 1.146 354 D CA -1.669 52.374 54.000 0.071 0.000 0.877 354 D CB 1.146 41.974 40.800 0.046 0.000 1.176 354 D HN 0.267 nan 8.370 nan 0.000 0.461 355 P HA -0.196 nan 4.420 nan 0.000 0.221 355 P C 1.186 178.513 177.300 0.044 0.000 1.145 355 P CA 1.044 64.171 63.100 0.045 0.000 0.795 355 P CB 0.230 31.943 31.700 0.022 0.000 0.775 356 K N 0.183 120.603 120.400 0.034 0.000 2.147 356 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 356 K C 0.916 177.533 176.600 0.029 0.000 1.049 356 K CA 0.518 56.817 56.287 0.020 0.000 0.936 356 K CB -0.302 32.201 32.500 0.005 0.000 0.722 356 K HN 0.162 nan 8.250 nan 0.000 0.446 357 I N 2.337 122.937 120.570 0.050 0.000 2.363 357 I HA -0.005 4.165 4.170 -0.000 0.000 0.292 357 I C 0.847 177.043 176.117 0.132 0.000 1.075 357 I CA 0.022 61.355 61.300 0.055 0.000 1.333 357 I CB 1.186 39.206 38.000 0.032 0.000 1.415 357 I HN 0.205 nan 8.210 nan 0.000 0.502 358 E N 3.474 123.736 120.200 0.104 0.000 2.230 358 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 358 E C 0.389 177.132 176.600 0.239 0.000 0.987 358 E CA 0.682 57.168 56.400 0.143 0.000 0.841 358 E CB 0.353 30.096 29.700 0.072 0.000 0.783 358 E HN 0.771 nan 8.360 nan 0.000 0.481 359 T N -1.634 113.015 114.554 0.159 0.000 2.894 359 T HA 0.612 4.962 4.350 -0.000 0.000 0.309 359 T C -0.827 173.832 174.700 -0.068 0.000 1.208 359 T CA -0.909 61.269 62.100 0.130 0.000 1.016 359 T CB 1.602 70.526 68.868 0.094 0.000 1.192 359 T HN -0.087 nan 8.240 nan 0.000 0.491 360 L N 1.913 123.075 121.223 -0.102 0.000 2.386 360 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 360 L C -0.053 176.912 176.870 0.158 0.000 0.993 360 L CA -1.567 53.236 54.840 -0.061 0.000 0.819 360 L CB 2.350 44.347 42.059 -0.102 0.000 1.294 360 L HN 0.572 nan 8.230 nan 0.000 0.414 361 V N 3.061 123.086 119.914 0.186 0.000 2.617 361 V HA 0.020 4.140 4.120 -0.000 0.000 0.304 361 V C 1.157 177.484 176.094 0.389 0.000 1.040 361 V CA 1.326 63.767 62.300 0.234 0.000 1.149 361 V CB 0.694 32.605 31.823 0.147 0.000 0.914 361 V HN 1.132 nan 8.190 nan 0.000 0.487 362 A N 3.518 126.468 122.820 0.217 0.000 3.396 362 A HA -0.206 4.114 4.320 -0.000 0.000 0.267 362 A C 1.036 178.803 177.584 0.306 0.000 1.139 362 A CA 1.783 53.930 52.037 0.184 0.000 1.115 362 A CB -1.802 17.171 19.000 -0.044 0.000 1.133 362 A HN 0.728 nan 8.150 nan 0.000 0.920 363 L N -1.978 119.423 121.223 0.295 0.000 2.641 363 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 363 L C 1.857 178.842 176.870 0.192 0.000 1.049 363 L CA 1.127 56.111 54.840 0.241 0.000 0.866 363 L CB 0.355 42.568 42.059 0.256 0.000 1.264 363 L HN 0.797 nan 8.230 nan 0.000 0.483 364 S N -2.198 113.623 115.700 0.203 0.000 3.009 364 S HA 0.059 4.529 4.470 -0.000 0.000 0.254 364 S C 0.274 174.956 174.600 0.136 0.000 1.004 364 S CA -0.345 57.965 58.200 0.183 0.000 1.119 364 S CB -0.063 63.315 63.200 0.297 0.000 1.075 364 S HN 0.357 nan 8.310 nan 0.000 0.618 365 D N 1.175 121.645 120.400 0.117 0.000 2.538 365 D HA 0.176 4.816 4.640 -0.000 0.000 0.234 365 D C -0.336 176.002 176.300 0.063 0.000 1.191 365 D CA -0.271 53.778 54.000 0.082 0.000 0.828 365 D CB -0.524 40.319 40.800 0.073 0.000 0.981 365 D HN 0.267 nan 8.370 nan 0.000 0.490 366 D N 0.000 120.438 120.400 0.064 0.000 6.856 366 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 366 D CA 0.000 54.029 54.000 0.048 0.000 0.868 366 D CB 0.000 40.828 40.800 0.047 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683