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 1rzr_1_G DATA FIRST_RESID 2 DATA SEQUENCE NVTIYDVARE ASVSXATVSR VVNGNPNVKP STRKKVLETI ERLGYRPNAV DATA SEQUENCE ARGLASKKTT TVGVIIPDIS NIFYAELARG IEDIATXYKY NIILSNSDQN DATA SEQUENCE QDKELHLLNN XLGKQVDGII FXSGNVTEEH VEELKKSPVP VVLAASIEST DATA SEQUENCE NQIPSVTIDY EQAAFDAVQS LIDSGHKNIA FVSGTLEEPI NHAKKVKGYK DATA SEQUENCE RALTESGLPV RDSYIVEGDY TYDSGIEAVE KLLEEDEKPT AIFVGTDEXA DATA SEQUENCE LGVIHGAQDR GLNVPNDLEI IGFDNTRLST XVRPQLTSVV QPXYDIGAVA DATA SEQUENCE XRLLTKYXNK ETVDSSIVQL PHRIEFRQST K 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.054 53.050 0.008 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 V N 0.443 120.385 119.914 0.047 0.000 2.472 3 V HA 0.595 4.716 4.120 0.002 0.000 0.290 3 V C 0.682 176.926 176.094 0.249 0.000 1.037 3 V CA -0.448 61.932 62.300 0.134 0.000 0.908 3 V CB 1.426 33.351 31.823 0.171 0.000 0.985 3 V HN 0.714 nan 8.190 nan 0.000 0.454 4 T N 2.838 117.537 114.554 0.242 0.000 2.902 4 T HA 0.315 4.667 4.350 0.002 0.000 0.280 4 T C 1.080 175.915 174.700 0.225 0.000 0.992 4 T CA -0.354 61.917 62.100 0.284 0.000 1.015 4 T CB 0.918 69.892 68.868 0.176 0.000 1.044 4 T HN 0.506 nan 8.240 nan 0.000 0.520 5 I N 2.875 123.559 120.570 0.190 0.000 2.194 5 I HA -0.096 4.075 4.170 0.002 0.000 0.246 5 I C 1.872 177.969 176.117 -0.033 0.000 1.093 5 I CA 1.783 63.056 61.300 -0.046 0.000 1.355 5 I CB -0.638 37.392 38.000 0.050 0.000 1.046 5 I HN 0.857 nan 8.210 nan 0.000 0.413 6 Y N 1.380 121.659 120.300 -0.035 0.000 2.274 6 Y HA -0.250 4.300 4.550 -0.000 0.000 0.290 6 Y C 2.132 178.010 175.900 -0.037 0.000 1.145 6 Y CA 1.828 59.909 58.100 -0.032 0.000 1.203 6 Y CB -0.485 37.971 38.460 -0.007 0.000 0.984 6 Y HN 0.301 nan 8.280 nan 0.000 0.533 7 D N -0.291 120.235 120.400 0.211 0.000 2.088 7 D HA -0.203 4.438 4.640 0.002 0.000 0.191 7 D C 2.394 178.687 176.300 -0.013 0.000 0.992 7 D CA 2.153 56.234 54.000 0.134 0.000 0.831 7 D CB -0.753 40.118 40.800 0.119 0.000 0.973 7 D HN 0.274 nan 8.370 nan 0.000 0.447 8 V N 1.715 121.571 119.914 -0.097 0.000 2.546 8 V HA -0.276 3.845 4.120 0.002 0.000 0.254 8 V C 2.529 178.526 176.094 -0.161 0.000 1.076 8 V CA 1.747 63.954 62.300 -0.155 0.000 1.087 8 V CB -1.029 30.618 31.823 -0.294 0.000 0.674 8 V HN 0.196 nan 8.190 nan 0.000 0.470 9 A N -0.116 122.579 122.820 -0.209 0.000 1.940 9 A HA -0.192 4.129 4.320 0.002 0.000 0.219 9 A C 2.400 179.835 177.584 -0.249 0.000 1.176 9 A CA 1.579 53.450 52.037 -0.277 0.000 0.631 9 A CB -0.349 18.369 19.000 -0.470 0.000 0.814 9 A HN 0.437 nan 8.150 nan 0.000 0.446 10 R N -0.330 120.044 120.500 -0.210 0.000 2.052 10 R HA 0.009 4.350 4.340 0.002 0.000 0.226 10 R C 1.837 178.095 176.300 -0.070 0.000 1.145 10 R CA 1.092 57.121 56.100 -0.118 0.000 0.952 10 R CB -0.958 29.326 30.300 -0.026 0.000 0.847 10 R HN 0.506 nan 8.270 nan 0.000 0.431 11 E N 0.842 121.011 120.200 -0.050 0.000 2.267 11 E HA -0.110 4.241 4.350 0.002 0.000 0.197 11 E C 1.535 178.107 176.600 -0.047 0.000 0.998 11 E CA 1.306 57.684 56.400 -0.035 0.000 0.830 11 E CB 0.020 29.706 29.700 -0.023 0.000 0.751 11 E HN 0.304 nan 8.360 nan 0.000 0.491 12 A N -0.307 122.471 122.820 -0.070 0.000 2.197 12 A HA 0.148 4.469 4.320 0.002 0.000 0.210 12 A C 1.045 178.588 177.584 -0.068 0.000 1.180 12 A CA 0.609 52.605 52.037 -0.067 0.000 0.846 12 A CB 0.399 19.349 19.000 -0.083 0.000 0.884 12 A HN 0.043 nan 8.150 nan 0.000 0.487 13 S N -1.429 114.221 115.700 -0.082 0.000 3.561 13 S HA -0.166 4.305 4.470 0.002 0.000 0.318 13 S C 0.381 174.931 174.600 -0.084 0.000 1.181 13 S CA 0.707 58.860 58.200 -0.079 0.000 0.916 13 S CB -2.842 60.327 63.200 -0.053 0.000 0.966 13 S HN 1.678 nan 8.310 nan 0.000 0.550 14 V N -1.792 118.061 119.914 -0.102 0.000 3.302 14 V HA 0.987 5.109 4.120 0.002 0.000 0.304 14 V C 0.661 176.684 176.094 -0.120 0.000 1.209 14 V CA -0.286 61.958 62.300 -0.093 0.000 1.032 14 V CB 1.639 33.412 31.823 -0.083 0.000 1.219 14 V HN 0.553 nan 8.190 nan 0.000 0.469 18 T N 0.667 115.191 114.554 -0.051 0.000 2.770 18 T HA -0.074 4.278 4.350 0.002 0.000 0.263 18 T C 1.890 176.555 174.700 -0.059 0.000 1.039 18 T CA 2.009 64.078 62.100 -0.051 0.000 1.142 18 T CB -0.455 68.378 68.868 -0.058 0.000 0.868 18 T HN 0.263 nan 8.240 nan 0.000 0.435 19 V N 1.778 121.641 119.914 -0.084 0.000 2.332 19 V HA -0.195 3.926 4.120 0.002 0.000 0.248 19 V C 2.756 178.803 176.094 -0.079 0.000 1.055 19 V CA 2.019 64.253 62.300 -0.110 0.000 1.038 19 V CB -1.104 30.618 31.823 -0.169 0.000 0.651 19 V HN 0.546 nan 8.190 nan 0.000 0.450 20 S N 0.076 115.744 115.700 -0.053 0.000 2.356 20 S HA -0.234 4.237 4.470 0.002 0.000 0.223 20 S C 2.183 176.777 174.600 -0.011 0.000 1.032 20 S CA 1.618 59.806 58.200 -0.019 0.000 1.005 20 S CB -0.322 62.873 63.200 -0.008 0.000 0.867 20 S HN 0.577 nan 8.310 nan 0.000 0.449 21 R N 0.423 120.913 120.500 -0.017 0.000 2.148 21 R HA -0.043 4.298 4.340 0.002 0.000 0.227 21 R C 2.388 178.683 176.300 -0.008 0.000 1.103 21 R CA 1.477 57.571 56.100 -0.010 0.000 0.983 21 R CB -0.552 29.741 30.300 -0.012 0.000 0.874 21 R HN 0.627 nan 8.270 nan 0.000 0.451 22 V N -2.541 117.364 119.914 -0.016 0.000 2.379 22 V HA -0.072 4.050 4.120 0.002 0.000 0.243 22 V C 2.146 178.242 176.094 0.003 0.000 1.035 22 V CA 1.021 63.315 62.300 -0.011 0.000 1.035 22 V CB -0.684 31.127 31.823 -0.021 0.000 0.673 22 V HN -0.050 nan 8.190 nan 0.000 0.457 23 V N 2.031 121.949 119.914 0.008 0.000 2.324 23 V HA -0.264 3.857 4.120 0.002 0.000 0.250 23 V C 2.616 178.731 176.094 0.034 0.000 1.060 23 V CA 2.721 65.045 62.300 0.041 0.000 1.042 23 V CB -1.234 30.637 31.823 0.079 0.000 0.650 23 V HN 0.643 nan 8.190 nan 0.000 0.450 24 N N 0.078 118.792 118.700 0.023 0.000 2.494 24 N HA 0.007 4.749 4.740 0.002 0.000 0.182 24 N C 1.492 177.010 175.510 0.014 0.000 1.076 24 N CA 1.028 54.089 53.050 0.018 0.000 0.908 24 N CB 0.062 38.557 38.487 0.014 0.000 0.967 24 N HN 0.615 nan 8.380 nan 0.000 0.449 25 G N 1.604 110.410 108.800 0.011 0.000 2.338 25 G HA2 -0.281 3.680 3.960 0.002 0.000 0.296 25 G HA3 -0.281 3.680 3.960 0.002 0.000 0.296 25 G C 0.030 174.935 174.900 0.008 0.000 1.040 25 G CA -0.010 45.094 45.100 0.008 0.000 1.004 25 G HN 0.301 nan 8.290 nan 0.000 0.509 26 N N 0.176 118.880 118.700 0.006 0.000 2.445 26 N HA 0.394 5.136 4.740 0.002 0.000 0.264 26 N C -1.991 173.521 175.510 0.003 0.000 1.227 26 N CA -1.199 51.855 53.050 0.006 0.000 0.963 26 N CB 0.719 39.210 38.487 0.005 0.000 1.188 26 N HN 0.033 nan 8.380 nan 0.000 0.491 27 P HA 0.091 nan 4.420 nan 0.000 0.266 27 P C -0.536 176.764 177.300 0.000 0.000 1.195 27 P CA 0.616 63.718 63.100 0.003 0.000 0.768 27 P CB -0.134 31.568 31.700 0.004 0.000 0.838 28 N N -0.196 118.504 118.700 -0.001 0.000 2.424 28 N HA -0.001 4.740 4.740 0.002 0.000 0.295 28 N C -0.654 174.853 175.510 -0.006 0.000 1.468 28 N CA 0.644 53.692 53.050 -0.003 0.000 0.651 28 N CB -1.635 nan 38.487 nan 0.000 0.969 28 N HN 0.354 nan 8.380 nan 0.000 0.482 29 V N 2.374 122.284 119.914 -0.008 0.000 2.795 29 V HA 0.254 4.376 4.120 0.002 0.000 0.272 29 V C 0.404 176.492 176.094 -0.011 0.000 1.130 29 V CA -0.595 61.698 62.300 -0.011 0.000 0.931 29 V CB 1.457 33.272 31.823 -0.014 0.000 1.062 29 V HN 1.108 nan 8.190 nan 0.000 0.476 30 K N 6.146 126.540 120.400 -0.011 0.000 2.579 30 K HA -0.114 4.208 4.320 0.002 0.000 0.277 30 K C -1.534 175.060 176.600 -0.010 0.000 0.985 30 K CA -0.053 56.228 56.287 -0.010 0.000 1.088 30 K CB 0.871 33.365 32.500 -0.010 0.000 0.836 30 K HN 0.317 nan 8.250 nan 0.000 0.487 31 P HA -0.194 nan 4.420 nan 0.000 0.220 31 P C 1.043 178.338 177.300 -0.010 0.000 1.144 31 P CA 1.126 64.221 63.100 -0.008 0.000 0.800 31 P CB 0.198 31.894 31.700 -0.006 0.000 0.772 32 S N -1.544 114.150 115.700 -0.011 0.000 2.345 32 S HA -0.121 4.351 4.470 0.002 0.000 0.220 32 S C 1.810 176.401 174.600 -0.015 0.000 1.031 32 S CA 2.110 60.303 58.200 -0.012 0.000 0.996 32 S CB -1.179 62.014 63.200 -0.012 0.000 0.882 32 S HN 0.130 nan 8.310 nan 0.000 0.445 33 T N 2.014 116.558 114.554 -0.017 0.000 2.770 33 T HA 0.060 4.411 4.350 0.002 0.000 0.258 33 T C 1.959 176.645 174.700 -0.023 0.000 1.039 33 T CA 0.996 63.083 62.100 -0.023 0.000 1.143 33 T CB -0.502 68.350 68.868 -0.025 0.000 0.866 33 T HN 0.432 nan 8.240 nan 0.000 0.428 34 R N 1.124 121.613 120.500 -0.019 0.000 2.204 34 R HA -0.206 4.136 4.340 0.002 0.000 0.253 34 R C 2.039 178.329 176.300 -0.016 0.000 1.172 34 R CA 1.336 57.425 56.100 -0.018 0.000 0.994 34 R CB -0.038 30.255 30.300 -0.012 0.000 0.874 34 R HN 0.163 nan 8.270 nan 0.000 0.462 35 K N 0.704 121.095 120.400 -0.015 0.000 2.005 35 K HA -0.107 4.214 4.320 0.002 0.000 0.206 35 K C 1.906 178.496 176.600 -0.016 0.000 1.044 35 K CA 1.220 57.499 56.287 -0.012 0.000 0.942 35 K CB -0.416 32.078 32.500 -0.010 0.000 0.727 35 K HN 0.185 nan 8.250 nan 0.000 0.439 36 K N 1.181 121.570 120.400 -0.019 0.000 2.015 36 K HA -0.181 4.140 4.320 0.002 0.000 0.216 36 K C 2.037 178.619 176.600 -0.029 0.000 1.052 36 K CA 1.941 58.214 56.287 -0.023 0.000 0.937 36 K CB -0.257 32.227 32.500 -0.027 0.000 0.719 36 K HN -0.129 nan 8.250 nan 0.000 0.446 37 V N 1.791 121.682 119.914 -0.037 0.000 2.250 37 V HA -0.301 3.820 4.120 0.002 0.000 0.250 37 V C 2.438 178.507 176.094 -0.042 0.000 1.060 37 V CA 2.129 64.399 62.300 -0.051 0.000 1.030 37 V CB -0.464 31.325 31.823 -0.058 0.000 0.643 37 V HN 0.367 nan 8.190 nan 0.000 0.445 38 L N -0.400 120.808 121.223 -0.026 0.000 2.187 38 L HA -0.221 4.120 4.340 0.002 0.000 0.213 38 L C 2.494 179.362 176.870 -0.003 0.000 1.100 38 L CA 1.565 56.399 54.840 -0.010 0.000 0.765 38 L CB -0.550 41.507 42.059 -0.003 0.000 0.904 38 L HN 0.499 nan 8.230 nan 0.000 0.437 39 E N -1.018 119.177 120.200 -0.008 0.000 2.030 39 E HA -0.125 4.227 4.350 0.002 0.000 0.189 39 E C 2.060 178.658 176.600 -0.003 0.000 0.974 39 E CA 1.353 57.752 56.400 -0.003 0.000 0.807 39 E CB -0.292 29.404 29.700 -0.006 0.000 0.771 39 E HN 0.274 nan 8.360 nan 0.000 0.451 40 T N 1.813 116.358 114.554 -0.016 0.000 2.751 40 T HA -0.199 4.152 4.350 0.002 0.000 0.268 40 T C 1.880 176.574 174.700 -0.010 0.000 1.045 40 T CA 1.136 63.224 62.100 -0.020 0.000 1.142 40 T CB -0.232 68.609 68.868 -0.044 0.000 0.851 40 T HN 0.118 nan 8.240 nan 0.000 0.474 41 I N 0.274 120.838 120.570 -0.010 0.000 2.162 41 I HA -0.055 4.116 4.170 0.002 0.000 0.238 41 I C 2.541 178.700 176.117 0.070 0.000 1.076 41 I CA 1.022 62.337 61.300 0.025 0.000 1.353 41 I CB -0.196 37.814 38.000 0.016 0.000 1.063 41 I HN 0.053 nan 8.210 nan 0.000 0.408 42 E N 0.819 121.048 120.200 0.049 0.000 2.435 42 E HA -0.130 4.221 4.350 0.002 0.000 0.195 42 E C 1.981 178.605 176.600 0.039 0.000 1.029 42 E CA 0.500 56.930 56.400 0.050 0.000 0.865 42 E CB -0.041 29.681 29.700 0.036 0.000 0.833 42 E HN 0.520 nan 8.360 nan 0.000 0.510 43 R N 0.091 120.611 120.500 0.032 0.000 2.100 43 R HA -0.001 4.340 4.340 0.002 0.000 0.220 43 R C 1.957 178.277 176.300 0.034 0.000 1.091 43 R CA 0.623 56.738 56.100 0.026 0.000 0.986 43 R CB -0.913 29.396 30.300 0.016 0.000 0.888 43 R HN 0.048 nan 8.270 nan 0.000 0.444 44 L N 0.878 122.128 121.223 0.044 0.000 2.478 44 L HA 0.346 4.687 4.340 0.002 0.000 0.223 44 L C 0.834 177.749 176.870 0.076 0.000 1.140 44 L CA 1.459 56.333 54.840 0.057 0.000 0.842 44 L CB -0.556 41.539 42.059 0.060 0.000 0.953 44 L HN 0.644 nan 8.230 nan 0.000 0.452 45 G N -1.074 107.773 108.800 0.078 0.000 2.221 45 G HA2 -0.385 3.576 3.960 0.002 0.000 0.265 45 G HA3 -0.385 3.576 3.960 0.002 0.000 0.265 45 G C 0.205 175.161 174.900 0.094 0.000 1.041 45 G CA 0.451 45.592 45.100 0.069 0.000 0.807 45 G HN 0.554 nan 8.290 nan 0.000 0.502 46 Y N 0.716 121.019 120.300 0.006 0.000 2.426 46 Y HA 0.555 5.107 4.550 0.002 0.000 0.344 46 Y C 0.781 176.683 175.900 0.004 0.000 1.256 46 Y CA -0.038 58.066 58.100 0.007 0.000 1.451 46 Y CB 0.621 39.086 38.460 0.008 0.000 1.342 46 Y HN 0.365 nan 8.280 nan 0.000 0.600 47 R N 5.076 125.088 120.500 -0.813 0.000 2.508 47 R HA 0.293 4.634 4.340 0.002 0.000 0.283 47 R C -2.945 172.725 176.300 -1.050 0.000 1.120 47 R CA -1.869 53.858 56.100 -0.621 0.000 0.958 47 R CB 1.417 31.541 30.300 -0.294 0.000 1.215 47 R HN 0.474 nan 8.270 nan 0.000 0.427 48 P HA 0.063 nan 4.420 nan 0.000 0.280 48 P C -1.216 175.960 177.300 -0.206 0.000 1.244 48 P CA -0.568 62.267 63.100 -0.441 0.000 0.784 48 P CB 0.808 32.523 31.700 0.026 0.000 0.913 49 N N 1.277 119.908 118.700 -0.116 0.000 2.408 49 N HA 0.300 5.042 4.740 0.002 0.000 0.257 49 N C 1.139 176.627 175.510 -0.036 0.000 1.064 49 N CA -0.754 52.252 53.050 -0.073 0.000 0.952 49 N CB 0.970 39.427 38.487 -0.050 0.000 1.093 49 N HN 0.279 nan 8.380 nan 0.000 0.490 50 A N 2.866 125.662 122.820 -0.041 0.000 2.139 50 A HA -0.136 4.185 4.320 0.002 0.000 0.221 50 A C 1.804 179.376 177.584 -0.021 0.000 1.159 50 A CA 1.113 53.132 52.037 -0.031 0.000 0.662 50 A CB -0.461 18.516 19.000 -0.038 0.000 0.796 50 A HN 0.600 nan 8.150 nan 0.000 0.463 51 V N -0.546 119.357 119.914 -0.019 0.000 2.255 51 V HA -0.168 3.953 4.120 0.002 0.000 0.243 51 V C 3.046 179.138 176.094 -0.004 0.000 1.038 51 V CA 1.723 64.016 62.300 -0.012 0.000 1.008 51 V CB -1.287 30.529 31.823 -0.011 0.000 0.645 51 V HN 0.596 nan 8.190 nan 0.000 0.449 52 A N 0.125 122.946 122.820 0.001 0.000 1.927 52 A HA -0.327 3.994 4.320 0.002 0.000 0.220 52 A C 2.403 179.996 177.584 0.015 0.000 1.185 52 A CA 2.487 54.531 52.037 0.013 0.000 0.639 52 A CB -0.671 18.344 19.000 0.025 0.000 0.820 52 A HN 0.486 nan 8.150 nan 0.000 0.451 53 R N -0.702 119.806 120.500 0.013 0.000 2.189 53 R HA -0.040 4.301 4.340 0.002 0.000 0.218 53 R C 2.172 178.474 176.300 0.003 0.000 1.074 53 R CA 1.160 57.268 56.100 0.014 0.000 0.991 53 R CB -0.513 29.795 30.300 0.014 0.000 0.883 53 R HN 0.479 nan 8.270 nan 0.000 0.457 54 G N 1.442 110.240 108.800 -0.003 0.000 2.414 54 G HA2 -0.238 3.724 3.960 0.002 0.000 0.215 54 G HA3 -0.238 3.724 3.960 0.002 0.000 0.215 54 G C 1.437 176.336 174.900 -0.001 0.000 1.188 54 G CA 0.317 45.413 45.100 -0.007 0.000 0.783 54 G HN 0.225 nan 8.290 nan 0.000 0.537 55 L N 0.613 121.837 121.223 0.002 0.000 2.013 55 L HA -0.198 4.143 4.340 0.002 0.000 0.212 55 L C 3.385 180.259 176.870 0.007 0.000 1.073 55 L CA 1.676 56.519 54.840 0.004 0.000 0.753 55 L CB -0.415 41.647 42.059 0.006 0.000 0.890 55 L HN 0.347 nan 8.230 nan 0.000 0.432 56 A N -0.408 122.418 122.820 0.010 0.000 1.865 56 A HA -0.233 4.089 4.320 0.002 0.000 0.217 56 A C 2.251 179.841 177.584 0.010 0.000 1.191 56 A CA 2.274 54.319 52.037 0.012 0.000 0.623 56 A CB -0.733 18.277 19.000 0.017 0.000 0.826 56 A HN 0.604 nan 8.150 nan 0.000 0.444 57 S N -2.266 113.439 115.700 0.008 0.000 2.575 57 S HA 0.229 4.700 4.470 0.002 0.000 0.215 57 S C 0.756 175.360 174.600 0.007 0.000 0.966 57 S CA 0.747 58.951 58.200 0.007 0.000 0.911 57 S CB -0.022 63.181 63.200 0.004 0.000 0.780 57 S HN 0.503 nan 8.310 nan 0.000 0.514 58 K N -0.173 120.230 120.400 0.006 0.000 3.349 58 K HA -0.161 4.160 4.320 0.002 0.000 0.310 58 K C -0.786 175.818 176.600 0.007 0.000 1.267 58 K CA 1.178 57.469 56.287 0.008 0.000 0.920 58 K CB -1.077 31.430 32.500 0.011 0.000 1.240 58 K HN 0.513 nan 8.250 nan 0.000 0.453 59 K N -0.606 119.794 120.400 -0.000 0.000 2.443 59 K HA 0.209 4.531 4.320 0.002 0.000 0.252 59 K C 0.748 177.331 176.600 -0.028 0.000 0.933 59 K CA 0.005 56.287 56.287 -0.008 0.000 0.792 59 K CB 1.744 34.238 32.500 -0.009 0.000 1.185 59 K HN 0.128 nan 8.250 nan 0.000 0.425 60 T N -3.202 111.331 114.554 -0.035 0.000 3.014 60 T HA -0.055 4.296 4.350 0.002 0.000 0.250 60 T C 0.841 175.479 174.700 -0.104 0.000 1.060 60 T CA 0.692 62.763 62.100 -0.049 0.000 1.040 60 T CB -0.299 68.555 68.868 -0.024 0.000 0.971 60 T HN 0.833 nan 8.240 nan 0.000 0.497 61 T N -0.420 114.025 114.554 -0.182 0.000 4.194 61 T HA -0.187 4.164 4.350 0.002 0.000 0.339 61 T C 0.057 174.564 174.700 -0.322 0.000 0.757 61 T CA 0.881 62.706 62.100 -0.458 0.000 1.931 61 T CB -3.224 65.405 68.868 -0.399 0.000 1.886 61 T HN 1.179 nan 8.240 nan 0.000 0.878 62 T N -0.923 113.596 114.554 -0.059 0.000 2.993 62 T HA 0.639 4.990 4.350 0.002 0.000 0.312 62 T C -0.350 174.442 174.700 0.153 0.000 1.115 62 T CA -0.105 62.046 62.100 0.086 0.000 1.027 62 T CB 1.830 70.713 68.868 0.025 0.000 1.116 62 T HN 1.683 nan 8.240 nan 0.000 0.464 63 V N 2.484 122.506 119.914 0.181 0.000 2.630 63 V HA 1.017 5.138 4.120 0.002 0.000 0.305 63 V C 0.559 176.683 176.094 0.049 0.000 1.046 63 V CA -0.085 62.283 62.300 0.112 0.000 0.934 63 V CB 1.279 33.154 31.823 0.087 0.000 1.003 63 V HN 1.204 nan 8.190 nan 0.000 0.451 64 G N 2.484 111.300 108.800 0.027 0.000 2.476 64 G HA2 0.605 4.566 3.960 0.002 0.000 0.286 64 G HA3 0.605 4.566 3.960 0.002 0.000 0.286 64 G C -0.403 174.487 174.900 -0.016 0.000 1.177 64 G CA -0.019 45.081 45.100 -0.000 0.000 0.870 64 G HN 2.032 nan 8.290 nan 0.000 0.528 65 V N -0.457 119.427 119.914 -0.050 0.000 2.614 65 V HA 0.425 4.546 4.120 0.002 0.000 0.281 65 V C -0.495 175.505 176.094 -0.155 0.000 1.031 65 V CA -1.078 61.173 62.300 -0.083 0.000 0.899 65 V CB 0.365 32.149 31.823 -0.065 0.000 1.037 65 V HN 0.505 nan 8.190 nan 0.000 0.456 66 I N 4.680 125.095 120.570 -0.257 0.000 2.779 66 I HA 0.571 4.742 4.170 0.002 0.000 0.285 66 I C 0.104 175.974 176.117 -0.411 0.000 1.134 66 I CA 0.078 61.147 61.300 -0.386 0.000 1.398 66 I CB 1.246 38.850 38.000 -0.660 0.000 1.404 66 I HN 0.777 nan 8.210 nan 0.000 0.587 67 I N 5.310 125.648 120.570 -0.387 0.000 2.842 67 I HA 0.288 4.460 4.170 0.002 0.000 0.297 67 I C -2.285 173.543 176.117 -0.482 0.000 1.380 67 I CA -1.682 59.353 61.300 -0.441 0.000 1.018 67 I CB 2.544 40.351 38.000 -0.322 0.000 1.311 67 I HN 0.318 nan 8.210 nan 0.000 0.439 68 P HA -0.043 nan 4.420 nan 0.000 0.208 68 P C -1.000 176.107 177.300 -0.322 0.000 1.200 68 P CA 1.151 63.953 63.100 -0.496 0.000 0.924 68 P CB 0.153 31.507 31.700 -0.577 0.000 0.774 69 D N -1.804 118.420 120.400 -0.293 0.000 2.788 69 D HA 0.130 4.772 4.640 0.002 0.000 0.247 69 D C 0.816 177.113 176.300 -0.005 0.000 1.236 69 D CA -0.454 53.496 54.000 -0.084 0.000 0.898 69 D CB 0.572 41.376 40.800 0.007 0.000 1.401 69 D HN -0.005 nan 8.370 nan 0.000 0.549 70 I N 1.248 121.803 120.570 -0.024 0.000 2.928 70 I HA 0.027 4.198 4.170 0.002 0.000 0.266 70 I C 1.508 177.643 176.117 0.029 0.000 1.234 70 I CA 0.514 61.820 61.300 0.009 0.000 1.483 70 I CB -0.013 37.973 38.000 -0.023 0.000 1.097 70 I HN 0.281 nan 8.210 nan 0.000 0.455 71 S N 1.889 117.604 115.700 0.025 0.000 2.423 71 S HA -0.131 4.340 4.470 0.002 0.000 0.231 71 S C 1.152 175.778 174.600 0.044 0.000 1.014 71 S CA 0.290 58.506 58.200 0.026 0.000 0.965 71 S CB -0.760 62.450 63.200 0.018 0.000 0.785 71 S HN 0.688 nan 8.310 nan 0.000 0.495 72 N N 1.530 120.276 118.700 0.077 0.000 2.483 72 N HA -0.024 4.717 4.740 0.002 0.000 0.264 72 N C 1.355 176.912 175.510 0.079 0.000 1.197 72 N CA 0.360 53.467 53.050 0.096 0.000 0.927 72 N CB 0.909 39.497 38.487 0.168 0.000 1.065 72 N HN 0.373 nan 8.380 nan 0.000 0.461 73 I N 4.969 125.572 120.570 0.055 0.000 2.113 73 I HA -0.232 3.940 4.170 0.002 0.000 0.242 73 I C 1.854 177.966 176.117 -0.008 0.000 1.064 73 I CA 1.567 62.884 61.300 0.030 0.000 1.320 73 I CB -0.810 37.215 38.000 0.041 0.000 1.028 73 I HN 0.614 nan 8.210 nan 0.000 0.406 74 F N 0.354 120.239 119.950 -0.108 0.000 2.095 74 F HA -0.272 4.256 4.527 0.002 0.000 0.298 74 F C 2.077 177.720 175.800 -0.261 0.000 1.104 74 F CA 1.980 59.848 58.000 -0.220 0.000 1.232 74 F CB -0.456 38.316 39.000 -0.380 0.000 0.987 74 F HN 0.138 nan 8.300 nan 0.000 0.475 75 Y N -0.258 119.968 120.300 -0.123 0.000 2.475 75 Y HA 0.140 4.692 4.550 0.002 0.000 0.289 75 Y C 2.329 178.122 175.900 -0.178 0.000 1.121 75 Y CA 0.523 58.517 58.100 -0.176 0.000 1.257 75 Y CB -1.099 37.339 38.460 -0.037 0.000 1.026 75 Y HN 0.150 nan 8.280 nan 0.000 0.555 76 A N 0.193 123.008 122.820 -0.010 0.000 1.873 76 A HA -0.197 4.124 4.320 0.002 0.000 0.215 76 A C 2.038 179.560 177.584 -0.103 0.000 1.186 76 A CA 1.843 53.859 52.037 -0.034 0.000 0.616 76 A CB -0.569 18.419 19.000 -0.019 0.000 0.823 76 A HN 0.419 nan 8.150 nan 0.000 0.442 77 E N -0.573 119.534 120.200 -0.156 0.000 2.058 77 E HA -0.179 4.172 4.350 0.002 0.000 0.194 77 E C 1.884 178.344 176.600 -0.234 0.000 0.997 77 E CA 1.210 57.508 56.400 -0.170 0.000 0.801 77 E CB -0.272 29.336 29.700 -0.154 0.000 0.746 77 E HN 0.458 nan 8.360 nan 0.000 0.450 78 L N 0.421 121.459 121.223 -0.309 0.000 2.043 78 L HA -0.240 4.101 4.340 0.002 0.000 0.212 78 L C 2.170 178.945 176.870 -0.158 0.000 1.075 78 L CA 1.888 56.585 54.840 -0.238 0.000 0.752 78 L CB -0.476 41.454 42.059 -0.215 0.000 0.891 78 L HN 0.136 nan 8.230 nan 0.000 0.432 79 A N -1.487 121.264 122.820 -0.114 0.000 2.172 79 A HA -0.172 4.149 4.320 0.002 0.000 0.216 79 A C 2.296 179.786 177.584 -0.156 0.000 1.154 79 A CA 1.371 53.348 52.037 -0.100 0.000 0.701 79 A CB -0.437 18.527 19.000 -0.060 0.000 0.789 79 A HN 0.341 nan 8.150 nan 0.000 0.465 80 R N -0.279 120.078 120.500 -0.238 0.000 2.090 80 R HA 0.089 4.430 4.340 0.002 0.000 0.219 80 R C 2.138 178.111 176.300 -0.545 0.000 1.100 80 R CA 1.526 57.438 56.100 -0.313 0.000 0.991 80 R CB -1.164 28.963 30.300 -0.289 0.000 0.893 80 R HN 0.304 nan 8.270 nan 0.000 0.443 81 G N 0.879 109.204 108.800 -0.791 0.000 2.450 81 G HA2 -0.200 3.762 3.960 0.002 0.000 0.220 81 G HA3 -0.200 3.762 3.960 0.002 0.000 0.220 81 G C 1.459 176.177 174.900 -0.303 0.000 1.130 81 G CA 0.977 45.531 45.100 -0.910 0.000 0.760 81 G HN 0.291 nan 8.290 nan 0.000 0.557 82 I N 0.702 121.151 120.570 -0.202 0.000 2.094 82 I HA -0.151 4.020 4.170 0.002 0.000 0.234 82 I C 2.778 178.854 176.117 -0.067 0.000 1.063 82 I CA 1.780 63.024 61.300 -0.093 0.000 1.328 82 I CB -0.392 37.565 38.000 -0.072 0.000 1.058 82 I HN 0.321 nan 8.210 nan 0.000 0.400 83 E N 1.763 121.915 120.200 -0.080 0.000 2.048 83 E HA -0.336 4.015 4.350 0.002 0.000 0.202 83 E C 1.627 178.216 176.600 -0.017 0.000 1.021 83 E CA 2.481 58.858 56.400 -0.038 0.000 0.825 83 E CB -0.549 29.119 29.700 -0.053 0.000 0.756 83 E HN 0.397 nan 8.360 nan 0.000 0.454 84 D N -0.959 119.402 120.400 -0.065 0.000 2.157 84 D HA -0.201 4.440 4.640 0.002 0.000 0.191 84 D C 1.729 178.071 176.300 0.070 0.000 1.004 84 D CA 2.103 56.103 54.000 -0.001 0.000 0.854 84 D CB -0.200 40.583 40.800 -0.029 0.000 0.936 84 D HN 0.306 nan 8.370 nan 0.000 0.446 85 I N -0.096 120.522 120.570 0.080 0.000 2.584 85 I HA 0.002 4.174 4.170 0.002 0.000 0.255 85 I C 2.152 178.394 176.117 0.208 0.000 1.145 85 I CA 0.546 61.947 61.300 0.168 0.000 1.462 85 I CB -0.439 37.660 38.000 0.165 0.000 1.102 85 I HN -0.015 nan 8.210 nan 0.000 0.433 86 A N -0.631 122.258 122.820 0.115 0.000 1.940 86 A HA -0.124 4.198 4.320 0.002 0.000 0.219 86 A C 1.829 179.543 177.584 0.215 0.000 1.176 86 A CA 1.597 53.719 52.037 0.141 0.000 0.631 86 A CB -1.125 17.931 19.000 0.094 0.000 0.814 86 A HN 0.368 nan 8.150 nan 0.000 0.446 90 K N -0.454 120.086 120.400 0.233 0.000 3.069 90 K HA -0.254 4.067 4.320 0.002 0.000 0.267 90 K C -1.775 174.908 176.600 0.138 0.000 1.082 90 K CA 1.136 57.510 56.287 0.146 0.000 0.782 90 K CB -1.986 30.561 32.500 0.078 0.000 1.230 90 K HN 0.479 nan 8.250 nan 0.000 0.488 91 Y N 0.633 120.985 120.300 0.086 0.000 2.377 91 Y HA 0.444 4.995 4.550 0.003 0.000 0.339 91 Y C 0.697 176.620 175.900 0.040 0.000 1.011 91 Y CA -0.785 57.354 58.100 0.064 0.000 1.093 91 Y CB 1.568 40.073 38.460 0.075 0.000 1.201 91 Y HN 0.143 nan 8.280 nan 0.000 0.455 92 N N 3.424 122.200 118.700 0.126 0.000 2.509 92 N HA 0.553 5.295 4.740 0.002 0.000 0.287 92 N C -1.151 174.419 175.510 0.101 0.000 1.121 92 N CA -0.704 52.395 53.050 0.080 0.000 0.977 92 N CB 1.182 39.684 38.487 0.025 0.000 1.167 92 N HN 0.515 nan 8.380 nan 0.000 0.476 93 I N -0.434 120.174 120.570 0.063 0.000 2.382 93 I HA 0.484 4.656 4.170 0.002 0.000 0.285 93 I C -0.713 175.414 176.117 0.016 0.000 1.007 93 I CA -0.675 60.652 61.300 0.046 0.000 1.142 93 I CB 0.719 38.735 38.000 0.027 0.000 1.289 93 I HN 0.370 nan 8.210 nan 0.000 0.453 94 I N 6.522 127.100 120.570 0.013 0.000 2.696 94 I HA 0.328 4.500 4.170 0.002 0.000 0.284 94 I C -0.284 175.821 176.117 -0.020 0.000 1.129 94 I CA -0.211 61.086 61.300 -0.004 0.000 1.410 94 I CB 1.569 39.566 38.000 -0.005 0.000 1.399 94 I HN 0.605 nan 8.210 nan 0.000 0.579 95 L N 5.130 126.335 121.223 -0.030 0.000 2.493 95 L HA 0.524 4.865 4.340 0.002 0.000 0.265 95 L C -1.106 175.733 176.870 -0.053 0.000 0.954 95 L CA -0.005 54.806 54.840 -0.049 0.000 0.844 95 L CB 1.984 44.013 42.059 -0.049 0.000 1.302 95 L HN 0.588 nan 8.230 nan 0.000 0.405 96 S N 3.504 119.161 115.700 -0.072 0.000 2.548 96 S HA 0.530 5.002 4.470 0.002 0.000 0.276 96 S C -1.197 173.343 174.600 -0.099 0.000 1.129 96 S CA -0.834 57.326 58.200 -0.066 0.000 0.931 96 S CB 1.307 64.481 63.200 -0.043 0.000 1.068 96 S HN 0.766 nan 8.310 nan 0.000 0.480 97 N N 2.137 120.784 118.700 -0.090 0.000 2.518 97 N HA 0.081 4.822 4.740 0.002 0.000 0.266 97 N C 0.929 176.372 175.510 -0.111 0.000 1.196 97 N CA 0.141 53.120 53.050 -0.118 0.000 0.947 97 N CB 1.469 39.902 38.487 -0.090 0.000 1.098 97 N HN 0.703 nan 8.380 nan 0.000 0.450 98 S N 0.436 116.046 115.700 -0.151 0.000 2.497 98 S HA 0.018 4.489 4.470 0.002 0.000 0.218 98 S C 0.050 174.604 174.600 -0.077 0.000 1.023 98 S CA 0.056 58.187 58.200 -0.115 0.000 0.913 98 S CB 0.104 63.202 63.200 -0.170 0.000 0.800 98 S HN 0.640 nan 8.310 nan 0.000 0.505 99 D N 1.697 122.041 120.400 -0.093 0.000 2.835 99 D HA -0.128 4.513 4.640 0.002 0.000 0.230 99 D C 0.133 176.414 176.300 -0.033 0.000 1.130 99 D CA 0.762 54.729 54.000 -0.055 0.000 0.738 99 D CB -1.371 39.411 40.800 -0.030 0.000 1.090 99 D HN 0.282 nan 8.370 nan 0.000 0.433 100 Q N -2.287 117.482 119.800 -0.052 0.000 2.222 100 Q HA -0.309 4.033 4.340 0.002 0.000 0.207 100 Q C 0.200 176.223 176.000 0.039 0.000 0.743 100 Q CA 1.850 57.651 55.803 -0.005 0.000 1.425 100 Q CB -1.819 26.925 28.738 0.011 0.000 1.853 100 Q HN 0.905 nan 8.270 nan 0.000 0.628 101 N N 0.727 119.446 118.700 0.031 0.000 2.414 101 N HA 0.066 4.807 4.740 0.002 0.000 0.256 101 N C 1.307 176.871 175.510 0.090 0.000 1.029 101 N CA 0.239 53.319 53.050 0.051 0.000 0.948 101 N CB 1.129 39.633 38.487 0.029 0.000 1.102 101 N HN 0.006 nan 8.380 nan 0.000 0.496 102 Q N 3.342 123.217 119.800 0.126 0.000 2.250 102 Q HA -0.338 4.004 4.340 0.002 0.000 0.218 102 Q C 0.617 176.723 176.000 0.178 0.000 1.021 102 Q CA 2.687 58.609 55.803 0.198 0.000 0.933 102 Q CB -1.019 27.788 28.738 0.114 0.000 0.993 102 Q HN 0.835 nan 8.270 nan 0.000 0.415 103 D N 0.316 120.779 120.400 0.106 0.000 2.137 103 D HA -0.086 4.555 4.640 0.002 0.000 0.202 103 D C 1.814 178.172 176.300 0.097 0.000 0.970 103 D CA 1.333 55.386 54.000 0.089 0.000 0.837 103 D CB -0.395 40.436 40.800 0.052 0.000 0.981 103 D HN 0.362 nan 8.370 nan 0.000 0.475 104 K N 0.309 120.756 120.400 0.077 0.000 2.002 104 K HA -0.143 4.178 4.320 0.002 0.000 0.209 104 K C 2.216 178.872 176.600 0.092 0.000 1.048 104 K CA 1.417 57.750 56.287 0.078 0.000 0.930 104 K CB -0.103 32.416 32.500 0.031 0.000 0.714 104 K HN 0.131 nan 8.250 nan 0.000 0.438 105 E N 0.408 120.658 120.200 0.083 0.000 2.169 105 E HA -0.227 4.124 4.350 0.002 0.000 0.202 105 E C 1.689 178.364 176.600 0.125 0.000 1.016 105 E CA 1.360 57.817 56.400 0.096 0.000 0.817 105 E CB -0.031 29.796 29.700 0.212 0.000 0.736 105 E HN 0.112 nan 8.360 nan 0.000 0.462 106 L N -1.009 120.281 121.223 0.111 0.000 2.418 106 L HA -0.027 4.314 4.340 0.002 0.000 0.218 106 L C 2.008 178.928 176.870 0.083 0.000 1.125 106 L CA 1.154 56.042 54.840 0.080 0.000 0.835 106 L CB -0.273 41.832 42.059 0.076 0.000 0.953 106 L HN 0.155 nan 8.230 nan 0.000 0.454 107 H N -0.797 118.286 119.070 0.022 0.000 2.415 107 H HA 0.043 4.600 4.556 0.002 0.000 0.297 107 H C 2.050 177.381 175.328 0.006 0.000 1.048 107 H CA 1.219 57.274 56.048 0.011 0.000 1.365 107 H CB 0.173 29.938 29.762 0.005 0.000 1.421 107 H HN 0.143 nan 8.280 nan 0.000 0.533 108 L N -0.283 120.939 121.223 -0.003 0.000 2.046 108 L HA -0.160 4.182 4.340 0.002 0.000 0.208 108 L C 2.336 179.158 176.870 -0.080 0.000 1.077 108 L CA 0.958 55.763 54.840 -0.058 0.000 0.747 108 L CB -0.476 41.567 42.059 -0.027 0.000 0.896 108 L HN 0.286 nan 8.230 nan 0.000 0.432 109 L N 0.179 121.389 121.223 -0.022 0.000 2.043 109 L HA -0.259 4.082 4.340 0.002 0.000 0.212 109 L C 2.376 179.212 176.870 -0.056 0.000 1.075 109 L CA 1.705 56.542 54.840 -0.004 0.000 0.752 109 L CB -0.487 41.589 42.059 0.029 0.000 0.891 109 L HN 0.359 nan 8.230 nan 0.000 0.432 110 N N -0.709 117.928 118.700 -0.105 0.000 2.354 110 N HA -0.093 4.649 4.740 0.002 0.000 0.179 110 N C 0.806 176.230 175.510 -0.143 0.000 1.021 110 N CA 0.262 53.245 53.050 -0.112 0.000 0.887 110 N CB -0.488 37.934 38.487 -0.110 0.000 0.974 110 N HN 0.498 nan 8.380 nan 0.000 0.437 114 G N 0.435 109.214 108.800 -0.035 0.000 2.448 114 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 114 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 114 G C 1.272 176.159 174.900 -0.021 0.000 1.127 114 G CA 1.222 46.305 45.100 -0.028 0.000 0.766 114 G HN 0.098 nan 8.290 nan 0.000 0.552 115 K N -0.155 120.231 120.400 -0.024 0.000 2.442 115 K HA -0.024 4.298 4.320 0.002 0.000 0.198 115 K C 0.865 177.460 176.600 -0.010 0.000 1.042 115 K CA 0.356 56.633 56.287 -0.017 0.000 0.958 115 K CB 0.082 32.571 32.500 -0.018 0.000 0.766 115 K HN 0.135 nan 8.250 nan 0.000 0.474 116 Q N -1.113 118.682 119.800 -0.008 0.000 2.470 116 Q HA -0.124 4.218 4.340 0.002 0.000 0.281 116 Q C -0.128 175.877 176.000 0.010 0.000 1.260 116 Q CA 0.893 56.696 55.803 0.000 0.000 0.815 116 Q CB -3.172 25.565 28.738 -0.001 0.000 1.204 116 Q HN 0.336 nan 8.270 nan 0.000 0.444 117 V N -2.179 117.743 119.914 0.014 0.000 3.747 117 V HA 0.146 4.267 4.120 0.002 0.000 0.299 117 V C 1.167 177.291 176.094 0.049 0.000 1.103 117 V CA 0.641 62.961 62.300 0.034 0.000 1.154 117 V CB 0.601 32.445 31.823 0.035 0.000 1.127 117 V HN 0.141 nan 8.190 nan 0.000 0.482 118 D N -0.069 120.385 120.400 0.090 0.000 2.469 118 D HA 0.419 5.060 4.640 0.002 0.000 0.213 118 D C 0.479 176.846 176.300 0.111 0.000 1.135 118 D CA 1.119 55.187 54.000 0.114 0.000 0.834 118 D CB 1.105 42.013 40.800 0.179 0.000 1.009 118 D HN 1.024 nan 8.370 nan 0.000 0.507 119 G N 0.251 109.100 108.800 0.081 0.000 2.489 119 G HA2 0.532 4.493 3.960 0.002 0.000 0.291 119 G HA3 0.532 4.493 3.960 0.002 0.000 0.291 119 G C -1.776 173.139 174.900 0.024 0.000 1.487 119 G CA -0.674 44.448 45.100 0.036 0.000 0.795 119 G HN -0.008 nan 8.290 nan 0.000 0.513 120 I N 1.526 122.100 120.570 0.008 0.000 2.529 120 I HA 0.303 4.475 4.170 0.002 0.000 0.284 120 I C -0.547 175.593 176.117 0.038 0.000 1.088 120 I CA -0.628 60.689 61.300 0.028 0.000 1.062 120 I CB 1.984 40.016 38.000 0.055 0.000 1.218 120 I HN 0.253 nan 8.210 nan 0.000 0.442 121 I N 6.196 126.780 120.570 0.024 0.000 2.291 121 I HA 0.236 4.408 4.170 0.002 0.000 0.292 121 I C -0.287 175.857 176.117 0.046 0.000 1.064 121 I CA -0.013 61.306 61.300 0.030 0.000 1.269 121 I CB 0.697 38.695 38.000 -0.004 0.000 1.418 121 I HN 0.420 nan 8.210 nan 0.000 0.485 125 G N 0.934 109.786 108.800 0.086 0.000 3.088 125 G HA2 0.243 4.205 3.960 0.002 0.000 0.217 125 G HA3 0.243 4.205 3.960 0.002 0.000 0.217 125 G C 0.117 175.020 174.900 0.005 0.000 1.159 125 G CA 0.174 45.291 45.100 0.028 0.000 0.760 125 G HN 0.744 nan 8.290 nan 0.000 0.550 126 N N 0.029 118.759 118.700 0.050 0.000 2.827 126 N HA 0.187 4.929 4.740 0.002 0.000 0.240 126 N C -0.972 174.548 175.510 0.017 0.000 1.352 126 N CA -0.394 52.665 53.050 0.015 0.000 0.760 126 N CB 1.221 39.704 38.487 -0.006 0.000 1.426 126 N HN -0.159 nan 8.380 nan 0.000 0.561 127 V N 2.285 122.233 119.914 0.056 0.000 2.585 127 V HA 0.218 4.340 4.120 0.002 0.000 0.296 127 V C 1.303 177.309 176.094 -0.147 0.000 1.035 127 V CA 0.192 62.539 62.300 0.079 0.000 1.084 127 V CB 0.616 32.506 31.823 0.111 0.000 0.953 127 V HN 0.747 nan 8.190 nan 0.000 0.483 128 T N 1.409 115.659 114.554 -0.507 0.000 2.884 128 T HA 0.386 4.737 4.350 0.002 0.000 0.277 128 T C 0.816 175.441 174.700 -0.125 0.000 0.976 128 T CA -0.459 61.407 62.100 -0.391 0.000 0.956 128 T CB 1.353 69.838 68.868 -0.639 0.000 1.113 128 T HN 0.589 nan 8.240 nan 0.000 0.554 129 E N -0.225 119.930 120.200 -0.075 0.000 2.086 129 E HA -0.026 4.325 4.350 0.002 0.000 0.190 129 E C 1.996 178.602 176.600 0.010 0.000 0.975 129 E CA 0.550 56.939 56.400 -0.019 0.000 0.813 129 E CB -0.008 29.682 29.700 -0.017 0.000 0.768 129 E HN 0.821 nan 8.360 nan 0.000 0.457 130 E N 0.281 120.493 120.200 0.021 0.000 2.338 130 E HA -0.204 4.147 4.350 0.002 0.000 0.197 130 E C 1.224 177.889 176.600 0.108 0.000 1.007 130 E CA 0.663 57.096 56.400 0.054 0.000 0.849 130 E CB 0.126 29.864 29.700 0.063 0.000 0.774 130 E HN 0.316 nan 8.360 nan 0.000 0.506 131 H N 0.300 119.331 119.070 -0.065 0.000 2.256 131 H HA -0.090 4.467 4.556 0.002 0.000 0.299 131 H C 2.158 177.384 175.328 -0.170 0.000 1.071 131 H CA 1.792 57.761 56.048 -0.132 0.000 1.280 131 H CB -0.523 29.158 29.762 -0.135 0.000 1.370 131 H HN -0.010 nan 8.280 nan 0.000 0.490 132 V N 0.920 120.839 119.914 0.009 0.000 2.828 132 V HA -0.210 3.912 4.120 0.002 0.000 0.260 132 V C 2.292 178.353 176.094 -0.056 0.000 1.101 132 V CA 1.741 64.008 62.300 -0.055 0.000 1.123 132 V CB -0.414 31.392 31.823 -0.028 0.000 0.704 132 V HN 0.457 nan 8.190 nan 0.000 0.493 133 E N 0.349 120.530 120.200 -0.032 0.000 2.006 133 E HA -0.246 4.105 4.350 0.002 0.000 0.192 133 E C 2.154 178.726 176.600 -0.047 0.000 0.993 133 E CA 1.478 57.861 56.400 -0.028 0.000 0.808 133 E CB 0.002 29.697 29.700 -0.009 0.000 0.764 133 E HN 0.574 nan 8.360 nan 0.000 0.449 134 E N -0.060 120.105 120.200 -0.058 0.000 2.338 134 E HA -0.122 4.230 4.350 0.002 0.000 0.197 134 E C 1.649 178.188 176.600 -0.102 0.000 1.007 134 E CA 0.295 56.653 56.400 -0.070 0.000 0.849 134 E CB 0.113 29.773 29.700 -0.068 0.000 0.774 134 E HN 0.165 nan 8.360 nan 0.000 0.506 135 L N 0.162 121.297 121.223 -0.146 0.000 2.131 135 L HA -0.008 4.334 4.340 0.002 0.000 0.206 135 L C 1.912 178.713 176.870 -0.115 0.000 1.087 135 L CA 1.510 56.246 54.840 -0.175 0.000 0.767 135 L CB -0.375 41.524 42.059 -0.267 0.000 0.917 135 L HN -0.048 nan 8.230 nan 0.000 0.441 136 K N -0.652 119.694 120.400 -0.090 0.000 2.288 136 K HA -0.054 4.268 4.320 0.002 0.000 0.201 136 K C 1.222 177.793 176.600 -0.049 0.000 1.048 136 K CA 0.696 56.944 56.287 -0.064 0.000 0.956 136 K CB 0.280 32.751 32.500 -0.048 0.000 0.746 136 K HN 0.004 nan 8.250 nan 0.000 0.461 137 K N 0.308 120.679 120.400 -0.048 0.000 2.410 137 K HA 0.086 4.408 4.320 0.002 0.000 0.200 137 K C 0.245 176.825 176.600 -0.034 0.000 1.023 137 K CA 0.014 56.281 56.287 -0.034 0.000 1.149 137 K CB 0.806 33.290 32.500 -0.028 0.000 0.859 137 K HN -0.017 nan 8.250 nan 0.000 0.514 138 S N 1.992 117.665 115.700 -0.045 0.000 2.576 138 S HA 0.166 4.637 4.470 0.002 0.000 0.276 138 S C -1.577 173.007 174.600 -0.027 0.000 1.339 138 S CA -1.015 57.162 58.200 -0.039 0.000 1.039 138 S CB 0.974 64.144 63.200 -0.050 0.000 0.902 138 S HN -0.051 nan 8.310 nan 0.000 0.516 139 P HA 0.094 nan 4.420 nan 0.000 0.224 139 P C -0.144 177.154 177.300 -0.002 0.000 1.157 139 P CA 0.363 63.459 63.100 -0.007 0.000 0.799 139 P CB -0.144 31.554 31.700 -0.003 0.000 0.809 140 V N -5.397 114.514 119.914 -0.006 0.000 2.769 140 V HA 0.603 4.724 4.120 0.002 0.000 0.312 140 V C -2.649 173.431 176.094 -0.022 0.000 1.058 140 V CA -3.199 59.102 62.300 0.002 0.000 0.952 140 V CB 0.786 32.619 31.823 0.017 0.000 1.019 140 V HN -0.259 nan 8.190 nan 0.000 0.445 141 P HA 0.249 nan 4.420 nan 0.000 0.274 141 P C -0.725 176.509 177.300 -0.109 0.000 1.248 141 P CA 0.171 63.213 63.100 -0.097 0.000 0.827 141 P CB 0.269 31.934 31.700 -0.059 0.000 0.972 142 V N -1.947 117.856 119.914 -0.184 0.000 3.174 142 V HA 0.485 4.607 4.120 0.002 0.000 0.280 142 V C -0.833 175.167 176.094 -0.158 0.000 1.554 142 V CA -0.587 61.642 62.300 -0.119 0.000 1.016 142 V CB 2.130 33.895 31.823 -0.097 0.000 1.197 142 V HN 0.500 nan 8.190 nan 0.000 0.453 143 V N 3.641 123.518 119.914 -0.062 0.000 3.147 143 V HA 0.665 4.786 4.120 0.002 0.000 0.299 143 V C -2.049 174.077 176.094 0.053 0.000 1.302 143 V CA -0.512 61.766 62.300 -0.037 0.000 1.015 143 V CB 2.279 34.079 31.823 -0.039 0.000 1.086 143 V HN 0.724 nan 8.190 nan 0.000 0.437 144 L N 4.152 125.421 121.223 0.078 0.000 2.375 144 L HA 0.959 5.300 4.340 0.002 0.000 0.268 144 L C 0.419 177.370 176.870 0.135 0.000 1.058 144 L CA -0.077 54.850 54.840 0.147 0.000 0.803 144 L CB 1.188 43.338 42.059 0.151 0.000 1.212 144 L HN 1.037 nan 8.230 nan 0.000 0.451 145 A N 1.059 123.976 122.820 0.162 0.000 2.475 145 A HA 0.696 5.018 4.320 0.002 0.000 0.301 145 A C 0.446 178.171 177.584 0.234 0.000 1.059 145 A CA -0.109 52.029 52.037 0.167 0.000 0.710 145 A CB 1.370 20.448 19.000 0.129 0.000 1.288 145 A HN 1.255 nan 8.150 nan 0.000 0.408 146 A N 0.258 123.241 122.820 0.272 0.000 2.642 146 A HA 0.038 4.359 4.320 0.002 0.000 0.307 146 A C 0.603 178.344 177.584 0.262 0.000 1.512 146 A CA 1.769 54.017 52.037 0.352 0.000 0.861 146 A CB -1.772 17.530 19.000 0.503 0.000 0.991 146 A HN 2.302 nan 8.150 nan 0.000 0.449 147 S N -0.721 115.112 115.700 0.222 0.000 2.541 147 S HA 0.774 5.245 4.470 0.002 0.000 0.271 147 S C -0.750 173.940 174.600 0.150 0.000 1.133 147 S CA -0.077 58.221 58.200 0.163 0.000 0.876 147 S CB 1.063 64.386 63.200 0.206 0.000 1.105 147 S HN 1.470 nan 8.310 nan 0.000 0.470 148 I N 1.337 121.967 120.570 0.099 0.000 2.619 148 I HA 0.869 5.040 4.170 0.002 0.000 0.292 148 I C -1.375 174.789 176.117 0.077 0.000 1.100 148 I CA -0.858 60.505 61.300 0.105 0.000 1.043 148 I CB 1.500 39.576 38.000 0.127 0.000 1.239 148 I HN 0.778 nan 8.210 nan 0.000 0.420 149 E N 3.310 123.555 120.200 0.075 0.000 2.263 149 E HA 0.500 4.852 4.350 0.002 0.000 0.268 149 E C 0.265 176.896 176.600 0.051 0.000 0.884 149 E CA -0.485 55.948 56.400 0.056 0.000 0.766 149 E CB 1.976 31.704 29.700 0.046 0.000 1.196 149 E HN 0.662 nan 8.360 nan 0.000 0.416 150 S N 2.882 118.611 115.700 0.048 0.000 2.489 150 S HA -0.410 4.062 4.470 0.002 0.000 0.261 150 S C 2.002 176.623 174.600 0.036 0.000 1.059 150 S CA 2.323 60.550 58.200 0.044 0.000 1.372 150 S CB -1.990 61.233 63.200 0.039 0.000 1.253 150 S HN 1.069 nan 8.310 nan 0.000 0.432 151 T N 0.573 115.143 114.554 0.026 0.000 2.883 151 T HA -0.290 4.061 4.350 0.002 0.000 0.266 151 T C 0.651 175.364 174.700 0.021 0.000 1.103 151 T CA 1.947 64.059 62.100 0.020 0.000 1.125 151 T CB -1.300 67.575 68.868 0.012 0.000 0.819 151 T HN 0.553 nan 8.240 nan 0.000 0.536 152 N N 0.299 119.014 118.700 0.026 0.000 2.741 152 N HA -0.187 4.554 4.740 0.002 0.000 0.251 152 N C 0.610 176.129 175.510 0.016 0.000 1.112 152 N CA 1.186 54.252 53.050 0.027 0.000 0.750 152 N CB -1.737 36.770 38.487 0.032 0.000 1.119 152 N HN 0.708 nan 8.380 nan 0.000 0.561 153 Q N -0.908 118.895 119.800 0.005 0.000 2.364 153 Q HA -0.014 4.327 4.340 0.002 0.000 0.207 153 Q C 0.197 176.183 176.000 -0.023 0.000 0.970 153 Q CA 0.820 56.618 55.803 -0.007 0.000 0.888 153 Q CB 0.033 28.763 28.738 -0.014 0.000 0.951 153 Q HN 0.665 nan 8.270 nan 0.000 0.469 154 I N -3.260 117.293 120.570 -0.028 0.000 2.569 154 I HA 0.472 4.643 4.170 0.002 0.000 0.296 154 I C -2.725 173.367 176.117 -0.042 0.000 1.028 154 I CA -3.963 57.303 61.300 -0.057 0.000 1.082 154 I CB 0.521 38.479 38.000 -0.070 0.000 1.264 154 I HN -0.338 nan 8.210 nan 0.000 0.429 155 P HA 0.309 nan 4.420 nan 0.000 0.267 155 P C -0.563 176.733 177.300 -0.007 0.000 1.201 155 P CA 0.265 63.333 63.100 -0.054 0.000 0.775 155 P CB 0.565 32.129 31.700 -0.226 0.000 0.854 156 S N -0.221 115.506 115.700 0.044 0.000 2.622 156 S HA 0.501 4.972 4.470 0.002 0.000 0.275 156 S C -1.452 173.200 174.600 0.087 0.000 1.112 156 S CA -0.802 57.437 58.200 0.066 0.000 0.837 156 S CB 0.472 63.716 63.200 0.073 0.000 1.082 156 S HN 0.072 nan 8.310 nan 0.000 0.456 157 V N 1.040 121.015 119.914 0.103 0.000 2.769 157 V HA 1.007 5.128 4.120 0.002 0.000 0.312 157 V C 0.284 176.468 176.094 0.149 0.000 1.061 157 V CA -0.033 62.334 62.300 0.111 0.000 0.931 157 V CB 1.546 33.430 31.823 0.101 0.000 1.010 157 V HN 1.305 nan 8.190 nan 0.000 0.433 158 T N 2.540 117.180 114.554 0.144 0.000 2.632 158 T HA 0.498 4.849 4.350 0.002 0.000 0.290 158 T C -2.125 172.613 174.700 0.063 0.000 1.899 158 T CA -0.198 62.016 62.100 0.190 0.000 0.946 158 T CB 1.192 70.218 68.868 0.264 0.000 2.024 158 T HN 0.384 nan 8.240 nan 0.000 0.471 159 I N 1.722 122.207 120.570 -0.141 0.000 2.910 159 I HA 0.501 4.672 4.170 0.002 0.000 0.310 159 I C -0.526 175.244 176.117 -0.578 0.000 1.043 159 I CA -0.779 60.304 61.300 -0.362 0.000 1.053 159 I CB 1.839 39.594 38.000 -0.408 0.000 1.242 159 I HN 0.603 nan 8.210 nan 0.000 0.452 160 D N 3.016 123.247 120.400 -0.281 0.000 2.470 160 D HA 0.051 4.692 4.640 0.002 0.000 0.226 160 D C 0.648 176.779 176.300 -0.283 0.000 1.196 160 D CA 0.279 54.176 54.000 -0.172 0.000 0.979 160 D CB 0.041 40.876 40.800 0.058 0.000 1.059 160 D HN 0.353 nan 8.370 nan 0.000 0.515 161 Y N 1.194 121.537 120.300 0.071 0.000 2.256 161 Y HA -0.137 4.414 4.550 0.002 0.000 0.288 161 Y C 2.366 178.325 175.900 0.098 0.000 1.155 161 Y CA 0.726 58.882 58.100 0.094 0.000 1.203 161 Y CB 0.160 38.642 38.460 0.037 0.000 0.980 161 Y HN 0.380 nan 8.280 nan 0.000 0.530 162 E N 0.214 120.518 120.200 0.173 0.000 2.047 162 E HA -0.192 4.159 4.350 0.002 0.000 0.191 162 E C 2.006 178.682 176.600 0.126 0.000 0.987 162 E CA 1.099 57.586 56.400 0.144 0.000 0.799 162 E CB 0.061 29.818 29.700 0.095 0.000 0.752 162 E HN 0.530 nan 8.360 nan 0.000 0.449 163 Q N -0.210 119.624 119.800 0.056 0.000 2.083 163 Q HA -0.039 4.302 4.340 0.002 0.000 0.198 163 Q C 2.139 178.185 176.000 0.077 0.000 0.969 163 Q CA 1.019 56.864 55.803 0.069 0.000 0.838 163 Q CB -0.355 28.456 28.738 0.121 0.000 0.900 163 Q HN 0.228 nan 8.270 nan 0.000 0.436 164 A N 1.365 124.066 122.820 -0.199 0.000 1.917 164 A HA -0.196 4.125 4.320 0.002 0.000 0.219 164 A C 2.289 179.955 177.584 0.137 0.000 1.182 164 A CA 2.235 54.075 52.037 -0.328 0.000 0.633 164 A CB -0.612 18.243 19.000 -0.242 0.000 0.819 164 A HN 0.385 nan 8.150 nan 0.000 0.448 165 A N -1.525 121.489 122.820 0.324 0.000 1.855 165 A HA 0.135 4.457 4.320 0.002 0.000 0.213 165 A C 2.010 179.574 177.584 -0.033 0.000 1.195 165 A CA 1.307 53.529 52.037 0.309 0.000 0.610 165 A CB -0.746 18.507 19.000 0.422 0.000 0.837 165 A HN 0.733 nan 8.150 nan 0.000 0.444 166 F N 1.706 121.618 119.950 -0.062 0.000 2.192 166 F HA -0.219 4.310 4.527 0.002 0.000 0.301 166 F C 1.521 177.260 175.800 -0.101 0.000 1.079 166 F CA 2.071 60.016 58.000 -0.092 0.000 1.303 166 F CB -0.144 38.838 39.000 -0.029 0.000 1.024 166 F HN 0.258 nan 8.300 nan 0.000 0.494 167 D N 0.366 120.930 120.400 0.274 0.000 2.183 167 D HA -0.065 4.576 4.640 0.002 0.000 0.203 167 D C 2.430 178.714 176.300 -0.026 0.000 0.969 167 D CA 1.238 55.344 54.000 0.178 0.000 0.842 167 D CB -0.526 40.409 40.800 0.224 0.000 0.957 167 D HN 0.410 nan 8.370 nan 0.000 0.484 168 A N 1.003 123.731 122.820 -0.153 0.000 1.858 168 A HA -0.142 4.179 4.320 0.002 0.000 0.216 168 A C 2.553 179.946 177.584 -0.319 0.000 1.190 168 A CA 1.468 53.349 52.037 -0.259 0.000 0.617 168 A CB -0.873 17.840 19.000 -0.478 0.000 0.827 168 A HN 0.122 nan 8.150 nan 0.000 0.443 169 V N 0.117 119.729 119.914 -0.503 0.000 2.252 169 V HA -0.331 3.791 4.120 0.002 0.000 0.249 169 V C 2.716 178.644 176.094 -0.276 0.000 1.056 169 V CA 2.158 64.228 62.300 -0.382 0.000 1.022 169 V CB -1.063 30.498 31.823 -0.437 0.000 0.641 169 V HN 0.534 nan 8.190 nan 0.000 0.445 170 Q N 0.134 119.732 119.800 -0.337 0.000 2.077 170 Q HA -0.248 4.093 4.340 0.002 0.000 0.206 170 Q C 2.657 178.610 176.000 -0.077 0.000 0.989 170 Q CA 2.300 57.956 55.803 -0.245 0.000 0.853 170 Q CB -0.956 27.634 28.738 -0.246 0.000 0.907 170 Q HN 0.696 nan 8.270 nan 0.000 0.418 171 S N 0.063 115.758 115.700 -0.009 0.000 2.392 171 S HA -0.176 4.295 4.470 0.002 0.000 0.232 171 S C 1.992 176.642 174.600 0.083 0.000 1.041 171 S CA 1.289 59.545 58.200 0.093 0.000 1.026 171 S CB -0.131 63.219 63.200 0.249 0.000 0.845 171 S HN 0.328 nan 8.310 nan 0.000 0.465 172 L N 0.794 122.042 121.223 0.043 0.000 2.034 172 L HA 0.022 4.363 4.340 0.002 0.000 0.203 172 L C 2.559 179.543 176.870 0.191 0.000 1.074 172 L CA 0.739 55.645 54.840 0.111 0.000 0.748 172 L CB -0.675 41.315 42.059 -0.114 0.000 0.905 172 L HN 0.251 nan 8.230 nan 0.000 0.439 173 I N 0.689 121.288 120.570 0.049 0.000 2.094 173 I HA -0.411 3.760 4.170 0.002 0.000 0.236 173 I C 2.236 178.370 176.117 0.028 0.000 1.016 173 I CA 2.012 63.326 61.300 0.023 0.000 1.294 173 I CB -1.188 36.762 38.000 -0.083 0.000 1.006 173 I HN 0.407 nan 8.210 nan 0.000 0.397 174 D N 0.511 120.912 120.400 0.002 0.000 2.228 174 D HA -0.143 4.499 4.640 0.002 0.000 0.203 174 D C 2.245 178.547 176.300 0.003 0.000 0.988 174 D CA 1.277 55.276 54.000 -0.003 0.000 0.864 174 D CB -0.073 40.722 40.800 -0.008 0.000 0.928 174 D HN 0.282 nan 8.370 nan 0.000 0.469 175 S N -1.207 114.517 115.700 0.039 0.000 2.489 175 S HA 0.164 4.635 4.470 0.002 0.000 0.228 175 S C 1.325 175.870 174.600 -0.091 0.000 0.995 175 S CA 0.840 59.048 58.200 0.013 0.000 0.934 175 S CB 0.544 63.805 63.200 0.102 0.000 0.771 175 S HN 0.491 nan 8.310 nan 0.000 0.522 176 G N 1.362 110.088 108.800 -0.124 0.000 2.441 176 G HA2 -0.068 3.893 3.960 0.002 0.000 0.139 176 G HA3 -0.068 3.893 3.960 0.002 0.000 0.139 176 G C -0.655 174.011 174.900 -0.391 0.000 1.067 176 G CA -0.768 44.204 45.100 -0.213 0.000 0.766 176 G HN 0.443 nan 8.290 nan 0.000 0.484 177 H N -0.082 118.992 119.070 0.006 0.000 2.547 177 H HA 0.458 5.015 4.556 0.002 0.000 0.342 177 H C 0.516 175.853 175.328 0.015 0.000 1.048 177 H CA -0.351 55.710 56.048 0.021 0.000 1.204 177 H CB 2.088 31.865 29.762 0.026 0.000 1.493 177 H HN 0.293 nan 8.280 nan 0.000 0.511 178 K N 1.147 121.636 120.400 0.148 0.000 2.462 178 K HA 0.133 4.454 4.320 0.002 0.000 0.201 178 K C -0.150 176.539 176.600 0.149 0.000 1.268 178 K CA 0.018 56.362 56.287 0.096 0.000 0.933 178 K CB 0.907 33.441 32.500 0.057 0.000 1.162 178 K HN 0.299 nan 8.250 nan 0.000 0.527 179 N N 2.390 121.223 118.700 0.222 0.000 2.476 179 N HA 0.230 4.972 4.740 0.002 0.000 0.257 179 N C -0.979 174.714 175.510 0.306 0.000 0.970 179 N CA -0.240 53.021 53.050 0.351 0.000 0.938 179 N CB 1.565 40.271 38.487 0.365 0.000 1.144 179 N HN 0.141 nan 8.380 nan 0.000 0.500 180 I N -1.015 119.763 120.570 0.347 0.000 2.607 180 I HA 0.817 4.988 4.170 0.002 0.000 0.290 180 I C -0.840 175.501 176.117 0.374 0.000 1.129 180 I CA -1.135 60.303 61.300 0.230 0.000 1.042 180 I CB 1.106 39.212 38.000 0.176 0.000 1.242 180 I HN 0.279 nan 8.210 nan 0.000 0.421 181 A N 5.598 128.500 122.820 0.137 0.000 2.284 181 A HA 0.883 5.204 4.320 0.002 0.000 0.317 181 A C -1.534 176.124 177.584 0.124 0.000 1.120 181 A CA -0.710 51.386 52.037 0.097 0.000 0.900 181 A CB 1.496 20.324 19.000 -0.287 0.000 1.319 181 A HN 0.824 nan 8.150 nan 0.000 0.494 182 F N 0.750 120.536 119.950 -0.274 0.000 2.577 182 F HA 0.534 5.063 4.527 0.002 0.000 0.344 182 F C -1.066 174.574 175.800 -0.268 0.000 1.145 182 F CA -0.742 57.030 58.000 -0.380 0.000 0.996 182 F CB 1.402 39.907 39.000 -0.825 0.000 1.248 182 F HN 0.343 nan 8.300 nan 0.000 0.447 183 V N 5.471 125.077 119.914 -0.513 0.000 2.439 183 V HA 0.559 4.681 4.120 0.002 0.000 0.282 183 V C -0.199 175.293 176.094 -1.004 0.000 1.039 183 V CA 0.014 61.962 62.300 -0.586 0.000 0.913 183 V CB 1.590 33.203 31.823 -0.351 0.000 0.983 183 V HN 0.820 nan 8.190 nan 0.000 0.460 184 S N 3.642 118.757 115.700 -0.975 0.000 2.685 184 S HA 0.818 5.289 4.470 0.002 0.000 0.282 184 S C 0.090 174.290 174.600 -0.668 0.000 1.159 184 S CA -0.116 57.490 58.200 -0.990 0.000 0.833 184 S CB 1.588 64.002 63.200 -1.311 0.000 1.151 184 S HN 0.971 nan 8.310 nan 0.000 0.485 185 G N 0.265 108.689 108.800 -0.627 0.000 2.486 185 G HA2 0.416 4.378 3.960 0.002 0.000 0.272 185 G HA3 0.416 4.378 3.960 0.002 0.000 0.272 185 G C -0.320 174.184 174.900 -0.660 0.000 1.426 185 G CA -0.428 44.059 45.100 -1.021 0.000 1.058 185 G HN 0.905 nan 8.290 nan 0.000 0.531 186 T N 1.352 115.532 114.554 -0.623 0.000 2.736 186 T HA 0.020 4.372 4.350 0.002 0.000 0.275 186 T C 1.806 176.416 174.700 -0.150 0.000 0.962 186 T CA 0.037 61.973 62.100 -0.273 0.000 1.214 186 T CB 0.261 69.050 68.868 -0.132 0.000 0.904 186 T HN 0.326 nan 8.240 nan 0.000 0.529 187 L N 2.720 123.874 121.223 -0.116 0.000 2.261 187 L HA -0.148 4.193 4.340 0.002 0.000 0.216 187 L C 2.369 179.288 176.870 0.082 0.000 1.114 187 L CA 1.404 56.235 54.840 -0.016 0.000 0.777 187 L CB -0.366 41.696 42.059 0.004 0.000 0.910 187 L HN 0.673 nan 8.230 nan 0.000 0.440 188 E N -0.409 119.822 120.200 0.052 0.000 2.478 188 E HA -0.044 4.307 4.350 0.002 0.000 0.198 188 E C 0.161 176.815 176.600 0.091 0.000 1.046 188 E CA 0.220 56.691 56.400 0.118 0.000 0.870 188 E CB 0.142 29.871 29.700 0.048 0.000 0.818 188 E HN 0.487 nan 8.360 nan 0.000 0.527 189 E N 0.590 120.763 120.200 -0.045 0.000 2.197 189 E HA 0.069 4.420 4.350 0.002 0.000 0.281 189 E C -1.973 174.354 176.600 -0.456 0.000 0.995 189 E CA -2.112 54.205 56.400 -0.138 0.000 0.808 189 E CB 1.342 31.006 29.700 -0.059 0.000 1.093 189 E HN -0.115 nan 8.360 nan 0.000 0.394 190 P HA -0.221 nan 4.420 nan 0.000 0.217 190 P C 1.361 178.379 177.300 -0.470 0.000 1.151 190 P CA 0.894 63.518 63.100 -0.792 0.000 0.849 190 P CB 0.068 31.624 31.700 -0.239 0.000 0.787 191 I N -1.581 118.789 120.570 -0.334 0.000 2.399 191 I HA -0.238 3.933 4.170 0.002 0.000 0.254 191 I C 1.471 177.440 176.117 -0.246 0.000 1.146 191 I CA 1.900 62.996 61.300 -0.338 0.000 1.412 191 I CB -0.576 37.183 38.000 -0.401 0.000 1.076 191 I HN -0.113 nan 8.210 nan 0.000 0.432 192 N N 0.119 118.685 118.700 -0.223 0.000 2.319 192 N HA -0.087 4.654 4.740 0.002 0.000 0.189 192 N C 1.917 177.434 175.510 0.013 0.000 1.042 192 N CA 1.602 54.608 53.050 -0.073 0.000 0.879 192 N CB -0.755 37.691 38.487 -0.068 0.000 1.052 192 N HN 0.683 nan 8.380 nan 0.000 0.446 193 H N 0.034 119.130 119.070 0.043 0.000 2.387 193 H HA 0.129 4.687 4.556 0.002 0.000 0.299 193 H C 1.639 176.999 175.328 0.054 0.000 1.090 193 H CA 1.350 57.431 56.048 0.054 0.000 1.332 193 H CB -0.001 29.780 29.762 0.031 0.000 1.386 193 H HN 0.130 nan 8.280 nan 0.000 0.516 194 A N 1.111 124.089 122.820 0.263 0.000 1.898 194 A HA -0.033 4.289 4.320 0.002 0.000 0.214 194 A C 1.979 179.648 177.584 0.142 0.000 1.183 194 A CA 1.534 53.735 52.037 0.275 0.000 0.622 194 A CB 0.038 19.150 19.000 0.186 0.000 0.824 194 A HN 0.349 nan 8.150 nan 0.000 0.444 195 K N -1.262 119.190 120.400 0.086 0.000 2.474 195 K HA 0.231 4.552 4.320 0.002 0.000 0.202 195 K C 1.802 178.480 176.600 0.130 0.000 1.248 195 K CA 0.219 56.580 56.287 0.124 0.000 0.946 195 K CB 0.314 32.921 32.500 0.177 0.000 1.102 195 K HN 0.099 nan 8.250 nan 0.000 0.541 196 K N 0.622 121.075 120.400 0.088 0.000 2.007 196 K HA 0.028 4.349 4.320 0.002 0.000 0.206 196 K C 1.937 178.520 176.600 -0.028 0.000 1.047 196 K CA 1.235 57.568 56.287 0.077 0.000 0.937 196 K CB -0.282 32.293 32.500 0.125 0.000 0.718 196 K HN -0.089 nan 8.250 nan 0.000 0.438 197 V N 2.423 122.372 119.914 0.058 0.000 2.358 197 V HA -0.218 3.903 4.120 0.002 0.000 0.246 197 V C 2.385 178.556 176.094 0.128 0.000 1.047 197 V CA 1.563 63.901 62.300 0.064 0.000 1.035 197 V CB -0.396 31.555 31.823 0.214 0.000 0.658 197 V HN 0.300 nan 8.190 nan 0.000 0.452 198 K N 0.365 120.844 120.400 0.132 0.000 2.001 198 K HA -0.185 4.137 4.320 0.002 0.000 0.214 198 K C 2.294 178.978 176.600 0.141 0.000 1.050 198 K CA 1.800 58.165 56.287 0.129 0.000 0.934 198 K CB -0.960 31.613 32.500 0.121 0.000 0.718 198 K HN 0.547 nan 8.250 nan 0.000 0.443 199 G N 0.847 109.738 108.800 0.153 0.000 2.514 199 G HA2 -0.337 3.625 3.960 0.002 0.000 0.217 199 G HA3 -0.337 3.625 3.960 0.002 0.000 0.217 199 G C 1.491 176.483 174.900 0.154 0.000 1.198 199 G CA 1.338 46.562 45.100 0.206 0.000 0.780 199 G HN 0.421 nan 8.290 nan 0.000 0.565 200 Y N 1.601 121.847 120.300 -0.090 0.000 2.053 200 Y HA -0.187 4.364 4.550 0.002 0.000 0.277 200 Y C 2.895 178.733 175.900 -0.102 0.000 1.159 200 Y CA 2.531 60.514 58.100 -0.194 0.000 1.125 200 Y CB -0.289 37.954 38.460 -0.361 0.000 0.969 200 Y HN 0.168 nan 8.280 nan 0.000 0.492 201 K N 0.094 120.499 120.400 0.007 0.000 1.971 201 K HA -0.312 4.009 4.320 0.002 0.000 0.221 201 K C 2.296 178.829 176.600 -0.112 0.000 1.050 201 K CA 2.109 58.348 56.287 -0.080 0.000 0.967 201 K CB -0.489 32.063 32.500 0.086 0.000 0.733 201 K HN 0.316 nan 8.250 nan 0.000 0.445 202 R N 0.923 121.439 120.500 0.026 0.000 2.159 202 R HA -0.273 4.068 4.340 0.002 0.000 0.252 202 R C 2.175 178.492 176.300 0.028 0.000 1.144 202 R CA 1.966 58.122 56.100 0.093 0.000 0.961 202 R CB -0.541 29.898 30.300 0.231 0.000 0.877 202 R HN 0.311 nan 8.270 nan 0.000 0.444 203 A N 0.817 123.551 122.820 -0.143 0.000 1.997 203 A HA -0.178 4.143 4.320 0.002 0.000 0.221 203 A C 2.210 179.549 177.584 -0.408 0.000 1.172 203 A CA 1.826 53.479 52.037 -0.640 0.000 0.645 203 A CB -0.467 18.033 19.000 -0.833 0.000 0.813 203 A HN 0.428 nan 8.150 nan 0.000 0.454 204 L N -0.999 120.022 121.223 -0.337 0.000 2.102 204 L HA -0.068 4.273 4.340 0.002 0.000 0.202 204 L C 2.848 179.634 176.870 -0.141 0.000 1.076 204 L CA 1.552 56.237 54.840 -0.258 0.000 0.761 204 L CB -1.052 40.815 42.059 -0.320 0.000 0.921 204 L HN 0.568 nan 8.230 nan 0.000 0.444 205 T N -3.377 111.117 114.554 -0.101 0.000 3.098 205 T HA -0.145 4.207 4.350 0.002 0.000 0.266 205 T C 1.605 176.293 174.700 -0.020 0.000 1.145 205 T CA 0.772 62.845 62.100 -0.045 0.000 1.092 205 T CB -0.093 68.763 68.868 -0.019 0.000 0.908 205 T HN 0.213 nan 8.240 nan 0.000 0.526 206 E N 1.556 121.743 120.200 -0.022 0.000 2.033 206 E HA 0.007 4.359 4.350 0.002 0.000 0.189 206 E C 1.905 178.500 176.600 -0.008 0.000 0.979 206 E CA 0.873 57.287 56.400 0.024 0.000 0.802 206 E CB -0.234 29.518 29.700 0.087 0.000 0.763 206 E HN 0.521 nan 8.360 nan 0.000 0.449 207 S N -0.429 115.241 115.700 -0.052 0.000 2.650 207 S HA 0.162 4.634 4.470 0.002 0.000 0.219 207 S C 0.882 175.459 174.600 -0.038 0.000 0.960 207 S CA 0.593 58.766 58.200 -0.045 0.000 0.925 207 S CB 0.257 63.415 63.200 -0.070 0.000 0.775 207 S HN 0.502 nan 8.310 nan 0.000 0.525 208 G N 1.972 110.750 108.800 -0.037 0.000 2.314 208 G HA2 -0.227 3.734 3.960 0.002 0.000 0.292 208 G HA3 -0.227 3.734 3.960 0.002 0.000 0.292 208 G C -0.128 174.749 174.900 -0.039 0.000 1.059 208 G CA -0.132 44.949 45.100 -0.031 0.000 0.982 208 G HN 0.530 nan 8.290 nan 0.000 0.505 209 L N -0.227 120.962 121.223 -0.056 0.000 2.556 209 L HA 0.264 4.605 4.340 0.002 0.000 0.243 209 L C -1.928 174.899 176.870 -0.071 0.000 1.331 209 L CA -1.969 52.839 54.840 -0.055 0.000 0.927 209 L CB 0.994 43.020 42.059 -0.055 0.000 1.219 209 L HN -0.073 nan 8.230 nan 0.000 0.490 210 P HA -0.141 nan 4.420 nan 0.000 0.272 210 P C -0.597 176.663 177.300 -0.066 0.000 1.194 210 P CA 0.337 63.403 63.100 -0.057 0.000 0.777 210 P CB 0.503 32.176 31.700 -0.046 0.000 0.814 211 V N -0.195 119.692 119.914 -0.045 0.000 2.531 211 V HA 0.503 4.625 4.120 0.002 0.000 0.301 211 V C 0.105 176.186 176.094 -0.021 0.000 1.034 211 V CA -1.041 61.246 62.300 -0.021 0.000 0.865 211 V CB 1.776 33.640 31.823 0.068 0.000 0.995 211 V HN 0.427 nan 8.190 nan 0.000 0.424 212 R N 2.051 122.492 120.500 -0.099 0.000 2.242 212 R HA 0.285 4.626 4.340 0.002 0.000 0.334 212 R C -0.299 176.014 176.300 0.021 0.000 1.071 212 R CA -0.373 55.665 56.100 -0.104 0.000 0.922 212 R CB 0.595 30.718 30.300 -0.295 0.000 1.023 212 R HN 0.727 nan 8.270 nan 0.000 0.458 213 D N 2.042 122.472 120.400 0.049 0.000 2.362 213 D HA -0.188 4.453 4.640 0.002 0.000 0.215 213 D C 1.562 177.923 176.300 0.101 0.000 0.978 213 D CA 1.886 55.937 54.000 0.086 0.000 0.921 213 D CB 0.215 41.049 40.800 0.057 0.000 0.895 213 D HN 0.677 nan 8.370 nan 0.000 0.494 214 S N 0.109 115.868 115.700 0.098 0.000 2.345 214 S HA -0.204 4.268 4.470 0.002 0.000 0.220 214 S C 2.013 176.754 174.600 0.235 0.000 1.031 214 S CA 0.419 58.698 58.200 0.133 0.000 0.996 214 S CB -0.831 62.444 63.200 0.126 0.000 0.882 214 S HN 0.120 nan 8.310 nan 0.000 0.445 215 Y N 1.647 121.986 120.300 0.065 0.000 2.446 215 Y HA 0.160 4.711 4.550 0.002 0.000 0.287 215 Y C 1.330 177.255 175.900 0.043 0.000 1.159 215 Y CA -0.442 57.704 58.100 0.075 0.000 1.297 215 Y CB -0.447 38.102 38.460 0.148 0.000 0.974 215 Y HN 0.315 nan 8.280 nan 0.000 0.557 216 I N 1.641 122.324 120.570 0.188 0.000 2.224 216 I HA 0.096 4.267 4.170 0.002 0.000 0.293 216 I C -0.264 175.837 176.117 -0.026 0.000 1.155 216 I CA -0.086 61.259 61.300 0.075 0.000 1.297 216 I CB -0.266 37.819 38.000 0.143 0.000 1.487 216 I HN -0.265 nan 8.210 nan 0.000 0.564 217 V N 7.776 127.629 119.914 -0.103 0.000 2.607 217 V HA 0.345 4.466 4.120 0.002 0.000 0.289 217 V C -0.049 175.906 176.094 -0.232 0.000 1.053 217 V CA -0.312 61.907 62.300 -0.136 0.000 0.996 217 V CB 1.659 33.405 31.823 -0.129 0.000 0.995 217 V HN 0.778 nan 8.190 nan 0.000 0.476 218 E N 4.662 124.742 120.200 -0.200 0.000 2.158 218 E HA 0.673 5.024 4.350 0.002 0.000 0.271 218 E C -0.230 176.223 176.600 -0.245 0.000 0.911 218 E CA -0.363 55.885 56.400 -0.253 0.000 0.767 218 E CB 1.567 31.148 29.700 -0.197 0.000 1.120 218 E HN 0.945 nan 8.360 nan 0.000 0.405 219 G N 3.154 111.765 108.800 -0.314 0.000 2.788 219 G HA2 0.379 4.340 3.960 0.002 0.000 0.293 219 G HA3 0.379 4.340 3.960 0.002 0.000 0.293 219 G C -0.693 173.988 174.900 -0.365 0.000 1.305 219 G CA -0.670 44.262 45.100 -0.281 0.000 1.005 219 G HN 0.681 nan 8.290 nan 0.000 0.496 220 D N -1.752 118.471 120.400 -0.294 0.000 2.496 220 D HA 0.212 4.854 4.640 0.002 0.000 0.283 220 D C -0.377 175.703 176.300 -0.366 0.000 1.214 220 D CA -0.506 53.297 54.000 -0.330 0.000 1.089 220 D CB 0.294 41.025 40.800 -0.114 0.000 1.141 220 D HN 0.369 nan 8.370 nan 0.000 0.580 221 Y N -0.961 119.288 120.300 -0.085 0.000 2.746 221 Y HA 0.242 4.793 4.550 0.002 0.000 0.312 221 Y C 0.608 176.482 175.900 -0.043 0.000 1.117 221 Y CA -0.601 57.448 58.100 -0.085 0.000 1.324 221 Y CB -0.414 37.998 38.460 -0.081 0.000 1.173 221 Y HN 0.242 nan 8.280 nan 0.000 0.529 222 T N -4.627 109.966 114.554 0.066 0.000 2.907 222 T HA 0.092 4.443 4.350 0.002 0.000 0.284 222 T C 0.896 175.631 174.700 0.059 0.000 1.004 222 T CA -0.670 61.474 62.100 0.075 0.000 1.063 222 T CB 1.089 69.987 68.868 0.049 0.000 0.992 222 T HN 0.414 nan 8.240 nan 0.000 0.483 223 Y N 1.872 122.174 120.300 0.003 0.000 2.151 223 Y HA -0.254 4.297 4.550 0.002 0.000 0.284 223 Y C 1.881 177.776 175.900 -0.009 0.000 1.166 223 Y CA 2.153 60.251 58.100 -0.003 0.000 1.163 223 Y CB -0.308 38.161 38.460 0.015 0.000 0.974 223 Y HN 0.719 nan 8.280 nan 0.000 0.511 224 D N -0.301 120.007 120.400 -0.152 0.000 2.097 224 D HA -0.203 4.438 4.640 0.002 0.000 0.195 224 D C 2.489 178.664 176.300 -0.208 0.000 0.989 224 D CA 1.861 55.732 54.000 -0.216 0.000 0.827 224 D CB -0.635 40.133 40.800 -0.053 0.000 0.966 224 D HN 0.533 nan 8.370 nan 0.000 0.456 225 S N 0.352 115.966 115.700 -0.144 0.000 2.402 225 S HA -0.136 4.335 4.470 0.002 0.000 0.233 225 S C 2.198 176.686 174.600 -0.186 0.000 1.030 225 S CA 1.612 59.722 58.200 -0.150 0.000 1.003 225 S CB -0.875 62.238 63.200 -0.145 0.000 0.813 225 S HN 0.270 nan 8.310 nan 0.000 0.477 226 G N 1.657 110.326 108.800 -0.219 0.000 2.403 226 G HA2 0.045 4.006 3.960 0.002 0.000 0.216 226 G HA3 0.045 4.006 3.960 0.002 0.000 0.216 226 G C 1.416 176.173 174.900 -0.237 0.000 1.154 226 G CA 0.816 45.780 45.100 -0.226 0.000 0.784 226 G HN 0.625 nan 8.290 nan 0.000 0.538 227 I N 0.473 120.862 120.570 -0.302 0.000 2.546 227 I HA -0.044 4.127 4.170 0.002 0.000 0.255 227 I C 2.514 178.539 176.117 -0.153 0.000 1.163 227 I CA 0.843 62.004 61.300 -0.232 0.000 1.457 227 I CB -0.216 37.628 38.000 -0.260 0.000 1.092 227 I HN 0.227 nan 8.210 nan 0.000 0.434 228 E N 1.549 121.659 120.200 -0.150 0.000 2.112 228 E HA -0.071 4.280 4.350 0.002 0.000 0.190 228 E C 2.343 178.875 176.600 -0.114 0.000 0.979 228 E CA 1.066 57.397 56.400 -0.114 0.000 0.814 228 E CB -0.118 29.518 29.700 -0.106 0.000 0.762 228 E HN 0.476 nan 8.360 nan 0.000 0.460 229 A N 1.166 123.902 122.820 -0.139 0.000 2.121 229 A HA -0.069 4.253 4.320 0.002 0.000 0.218 229 A C 2.347 179.855 177.584 -0.126 0.000 1.154 229 A CA 0.779 52.729 52.037 -0.144 0.000 0.679 229 A CB -0.231 18.658 19.000 -0.185 0.000 0.795 229 A HN 0.106 nan 8.150 nan 0.000 0.458 230 V N 0.640 120.485 119.914 -0.115 0.000 2.426 230 V HA -0.184 3.937 4.120 0.002 0.000 0.242 230 V C 2.354 178.404 176.094 -0.074 0.000 1.036 230 V CA 1.522 63.766 62.300 -0.094 0.000 1.044 230 V CB -1.108 30.667 31.823 -0.080 0.000 0.688 230 V HN 0.823 nan 8.190 nan 0.000 0.462 231 E N 1.640 121.799 120.200 -0.068 0.000 2.160 231 E HA -0.315 4.037 4.350 0.002 0.000 0.195 231 E C 2.107 178.679 176.600 -0.046 0.000 0.991 231 E CA 1.709 58.079 56.400 -0.050 0.000 0.810 231 E CB -0.287 29.385 29.700 -0.047 0.000 0.742 231 E HN 0.607 nan 8.360 nan 0.000 0.466 232 K N 1.138 121.504 120.400 -0.056 0.000 2.001 232 K HA -0.059 4.262 4.320 0.002 0.000 0.208 232 K C 2.245 178.821 176.600 -0.041 0.000 1.048 232 K CA 1.135 57.395 56.287 -0.046 0.000 0.932 232 K CB -0.089 32.378 32.500 -0.056 0.000 0.715 232 K HN 0.131 nan 8.250 nan 0.000 0.437 233 L N 1.079 122.263 121.223 -0.065 0.000 2.353 233 L HA -0.137 4.205 4.340 0.002 0.000 0.220 233 L C 1.966 178.798 176.870 -0.063 0.000 1.133 233 L CA 0.648 55.439 54.840 -0.082 0.000 0.798 233 L CB -0.247 41.725 42.059 -0.146 0.000 0.922 233 L HN 0.225 nan 8.230 nan 0.000 0.445 234 L N -0.693 120.503 121.223 -0.045 0.000 2.446 234 L HA -0.015 4.326 4.340 0.002 0.000 0.219 234 L C 1.923 178.789 176.870 -0.007 0.000 1.116 234 L CA 0.364 55.189 54.840 -0.026 0.000 0.844 234 L CB -0.103 41.942 42.059 -0.024 0.000 0.970 234 L HN 0.245 nan 8.230 nan 0.000 0.457 235 E N 1.471 121.667 120.200 -0.007 0.000 2.320 235 E HA 0.070 4.421 4.350 0.002 0.000 0.189 235 E C 0.401 177.013 176.600 0.019 0.000 1.100 235 E CA -0.042 56.360 56.400 0.003 0.000 1.009 235 E CB 0.157 29.855 29.700 -0.004 0.000 1.145 235 E HN 0.465 nan 8.360 nan 0.000 0.454 236 E N 0.514 120.733 120.200 0.031 0.000 2.222 236 E HA 0.112 4.463 4.350 0.002 0.000 0.267 236 E C 0.113 176.754 176.600 0.069 0.000 0.963 236 E CA -0.457 55.983 56.400 0.067 0.000 0.837 236 E CB 0.642 nan 29.700 nan 0.000 1.183 236 E HN 0.067 nan 8.360 nan 0.000 0.403 237 D N 0.437 120.884 120.400 0.078 0.000 2.119 237 D HA -0.112 4.530 4.640 0.002 0.000 0.199 237 D C 0.101 176.447 176.300 0.077 0.000 0.987 237 D CA 0.950 54.988 54.000 0.063 0.000 0.858 237 D CB 0.182 41.015 40.800 0.054 0.000 1.008 237 D HN 0.515 nan 8.370 nan 0.000 0.450 238 E N 1.867 122.131 120.200 0.106 0.000 1.941 238 E HA 0.129 4.480 4.350 0.002 0.000 0.275 238 E C -0.488 176.226 176.600 0.191 0.000 1.113 238 E CA -0.081 56.394 56.400 0.125 0.000 0.878 238 E CB 0.327 30.095 29.700 0.113 0.000 1.070 238 E HN 0.139 nan 8.360 nan 0.000 0.399 239 K N 3.334 123.805 120.400 0.118 0.000 2.414 239 K HA 0.129 4.450 4.320 0.002 0.000 0.272 239 K C -2.256 174.392 176.600 0.080 0.000 0.993 239 K CA -1.286 55.043 56.287 0.070 0.000 0.964 239 K CB 0.098 32.617 32.500 0.032 0.000 0.925 239 K HN 0.157 nan 8.250 nan 0.000 0.487 240 P HA 0.076 nan 4.420 nan 0.000 0.282 240 P C -0.202 177.118 177.300 0.033 0.000 1.262 240 P CA -0.210 62.863 63.100 -0.045 0.000 0.773 240 P CB 1.081 32.563 31.700 -0.363 0.000 0.879 241 T N 0.839 115.474 114.554 0.136 0.000 3.085 241 T HA 0.241 4.592 4.350 0.002 0.000 0.263 241 T C 0.670 175.453 174.700 0.139 0.000 1.127 241 T CA 0.786 63.000 62.100 0.189 0.000 1.103 241 T CB -0.018 69.031 68.868 0.302 0.000 0.921 241 T HN 0.558 nan 8.240 nan 0.000 0.510 242 A N 0.527 123.353 122.820 0.011 0.000 2.572 242 A HA 0.791 5.112 4.320 0.002 0.000 0.295 242 A C -1.337 176.224 177.584 -0.038 0.000 1.072 242 A CA -0.853 51.105 52.037 -0.132 0.000 0.691 242 A CB 1.381 20.056 19.000 -0.543 0.000 1.291 242 A HN 0.269 nan 8.150 nan 0.000 0.404 243 I N -0.038 120.534 120.570 0.003 0.000 3.042 243 I HA 0.615 4.786 4.170 0.002 0.000 0.310 243 I C -1.435 174.812 176.117 0.217 0.000 1.117 243 I CA -0.631 60.713 61.300 0.074 0.000 1.003 243 I CB 2.348 40.350 38.000 0.004 0.000 1.228 243 I HN 0.628 nan 8.210 nan 0.000 0.443 244 F N 4.241 124.250 119.950 0.098 0.000 2.553 244 F HA 0.590 5.119 4.527 0.002 0.000 0.335 244 F C -1.126 174.809 175.800 0.226 0.000 1.148 244 F CA -0.955 57.154 58.000 0.182 0.000 0.963 244 F CB 1.151 40.299 39.000 0.247 0.000 1.217 244 F HN 0.031 nan 8.300 nan 0.000 0.441 245 V N 5.258 125.092 119.914 -0.132 0.000 2.394 245 V HA 0.395 4.516 4.120 0.002 0.000 0.282 245 V C 1.174 177.027 176.094 -0.401 0.000 1.031 245 V CA -0.171 61.962 62.300 -0.279 0.000 0.881 245 V CB 1.103 32.841 31.823 -0.142 0.000 0.982 245 V HN 0.934 nan 8.190 nan 0.000 0.451 246 G N 2.929 111.466 108.800 -0.438 0.000 2.807 246 G HA2 0.165 4.127 3.960 0.002 0.000 0.207 246 G HA3 0.165 4.127 3.960 0.002 0.000 0.207 246 G C 0.511 175.288 174.900 -0.205 0.000 1.151 246 G CA 0.708 45.589 45.100 -0.366 0.000 0.800 246 G HN 0.661 nan 8.290 nan 0.000 0.523 247 T N -1.761 112.737 114.554 -0.094 0.000 2.792 247 T HA 0.312 4.663 4.350 0.002 0.000 0.303 247 T C -0.334 174.383 174.700 0.029 0.000 1.310 247 T CA -0.545 61.554 62.100 -0.001 0.000 1.007 247 T CB 1.907 70.792 68.868 0.028 0.000 1.335 247 T HN -0.093 nan 8.240 nan 0.000 0.504 248 D N 0.411 120.844 120.400 0.055 0.000 2.277 248 D HA 0.139 4.781 4.640 0.002 0.000 0.209 248 D C 0.919 177.243 176.300 0.040 0.000 0.970 248 D CA 0.406 54.436 54.000 0.049 0.000 0.874 248 D CB 0.367 41.203 40.800 0.060 0.000 0.982 248 D HN 0.558 nan 8.370 nan 0.000 0.504 252 L N 0.638 121.855 121.223 -0.011 0.000 2.217 252 L HA 0.066 4.407 4.340 0.002 0.000 0.211 252 L C 2.343 179.205 176.870 -0.015 0.000 1.107 252 L CA 1.610 56.431 54.840 -0.031 0.000 0.783 252 L CB 0.012 42.094 42.059 0.039 0.000 0.919 252 L HN 0.528 nan 8.230 nan 0.000 0.442 253 G N -1.763 107.003 108.800 -0.057 0.000 2.511 253 G HA2 -0.087 3.874 3.960 0.002 0.000 0.217 253 G HA3 -0.087 3.874 3.960 0.002 0.000 0.217 253 G C 1.420 176.176 174.900 -0.240 0.000 1.133 253 G CA 0.575 45.430 45.100 -0.409 0.000 0.792 253 G HN 0.217 nan 8.290 nan 0.000 0.539 254 V N 0.892 120.721 119.914 -0.142 0.000 2.446 254 V HA 0.007 4.129 4.120 0.002 0.000 0.244 254 V C 2.674 178.736 176.094 -0.053 0.000 1.039 254 V CA 0.846 63.084 62.300 -0.103 0.000 1.045 254 V CB -0.257 31.509 31.823 -0.095 0.000 0.681 254 V HN 0.340 nan 8.190 nan 0.000 0.459 255 I N -0.013 120.529 120.570 -0.047 0.000 2.058 255 I HA -0.331 3.841 4.170 0.002 0.000 0.235 255 I C 2.476 178.639 176.117 0.077 0.000 1.053 255 I CA 2.269 63.565 61.300 -0.007 0.000 1.313 255 I CB -0.748 37.222 38.000 -0.049 0.000 1.039 255 I HN 0.366 nan 8.210 nan 0.000 0.396 256 H N 0.225 119.327 119.070 0.054 0.000 2.390 256 H HA -0.168 4.389 4.556 0.002 0.000 0.298 256 H C 2.343 177.679 175.328 0.013 0.000 1.106 256 H CA 0.723 56.810 56.048 0.065 0.000 1.297 256 H CB -0.386 29.472 29.762 0.161 0.000 1.375 256 H HN 0.487 nan 8.280 nan 0.000 0.509 257 G N 0.714 109.566 108.800 0.087 0.000 2.514 257 G HA2 -0.354 3.608 3.960 0.002 0.000 0.217 257 G HA3 -0.354 3.608 3.960 0.002 0.000 0.217 257 G C 1.944 176.852 174.900 0.014 0.000 1.198 257 G CA 1.125 46.227 45.100 0.003 0.000 0.780 257 G HN 0.504 nan 8.290 nan 0.000 0.565 258 A N 0.071 122.899 122.820 0.014 0.000 1.940 258 A HA -0.126 4.195 4.320 0.002 0.000 0.219 258 A C 2.366 179.969 177.584 0.031 0.000 1.176 258 A CA 2.120 54.166 52.037 0.015 0.000 0.631 258 A CB -0.476 18.532 19.000 0.014 0.000 0.814 258 A HN 0.516 nan 8.150 nan 0.000 0.446 259 Q N -0.452 119.382 119.800 0.056 0.000 2.050 259 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 259 Q C 1.222 177.242 176.000 0.034 0.000 0.980 259 Q CA 1.431 57.267 55.803 0.055 0.000 0.840 259 Q CB -0.241 28.550 28.738 0.087 0.000 0.898 259 Q HN 0.609 nan 8.270 nan 0.000 0.424 260 D N -0.227 120.193 120.400 0.033 0.000 2.350 260 D HA -0.101 4.540 4.640 0.002 0.000 0.216 260 D C 1.680 177.986 176.300 0.009 0.000 0.968 260 D CA 0.651 54.660 54.000 0.015 0.000 0.894 260 D CB 0.065 40.873 40.800 0.014 0.000 0.909 260 D HN 0.079 nan 8.370 nan 0.000 0.520 261 R N -0.576 119.931 120.500 0.011 0.000 2.128 261 R HA 0.132 4.473 4.340 0.002 0.000 0.211 261 R C 1.499 177.804 176.300 0.008 0.000 1.067 261 R CA 1.078 57.181 56.100 0.005 0.000 1.010 261 R CB 0.474 30.775 30.300 0.001 0.000 0.922 261 R HN 0.295 nan 8.270 nan 0.000 0.457 262 G N -0.404 108.404 108.800 0.013 0.000 2.870 262 G HA2 -0.061 3.900 3.960 0.002 0.000 0.216 262 G HA3 -0.061 3.900 3.960 0.002 0.000 0.216 262 G C -0.695 174.216 174.900 0.018 0.000 0.973 262 G CA -0.592 44.516 45.100 0.014 0.000 0.807 262 G HN 0.014 nan 8.290 nan 0.000 0.573 263 L N 1.325 122.561 121.223 0.022 0.000 2.325 263 L HA 0.599 4.940 4.340 0.002 0.000 0.278 263 L C -0.283 176.607 176.870 0.033 0.000 1.023 263 L CA -1.020 53.835 54.840 0.026 0.000 0.811 263 L CB 1.570 43.644 42.059 0.024 0.000 1.249 263 L HN -0.010 nan 8.230 nan 0.000 0.431 264 N N 1.341 120.063 118.700 0.036 0.000 2.527 264 N HA 0.177 4.919 4.740 0.002 0.000 0.236 264 N C 1.228 176.766 175.510 0.046 0.000 0.999 264 N CA -0.109 52.966 53.050 0.042 0.000 0.935 264 N CB 1.642 40.152 38.487 0.038 0.000 1.132 264 N HN 0.456 nan 8.380 nan 0.000 0.511 265 V N 4.240 124.184 119.914 0.051 0.000 2.322 265 V HA -0.330 3.791 4.120 0.002 0.000 0.258 265 V C -0.755 175.372 176.094 0.055 0.000 1.102 265 V CA 2.048 64.379 62.300 0.051 0.000 1.106 265 V CB -1.893 29.963 31.823 0.055 0.000 0.784 265 V HN 0.515 nan 8.190 nan 0.000 0.461 266 P HA -0.082 nan 4.420 nan 0.000 0.213 266 P C 1.405 178.746 177.300 0.068 0.000 1.170 266 P CA 1.782 64.920 63.100 0.063 0.000 0.893 266 P CB -0.122 31.612 31.700 0.057 0.000 0.784 267 N N -0.738 117.997 118.700 0.058 0.000 2.131 267 N HA -0.092 4.649 4.740 0.002 0.000 0.190 267 N C 1.392 176.939 175.510 0.063 0.000 1.055 267 N CA 1.143 54.227 53.050 0.056 0.000 0.853 267 N CB -1.194 37.318 38.487 0.042 0.000 1.035 267 N HN 0.085 nan 8.380 nan 0.000 0.440 268 D N 1.690 122.121 120.400 0.051 0.000 2.192 268 D HA -0.170 4.471 4.640 0.002 0.000 0.189 268 D C 1.020 177.360 176.300 0.065 0.000 1.007 268 D CA 1.254 55.284 54.000 0.050 0.000 0.859 268 D CB -0.158 40.665 40.800 0.038 0.000 0.936 268 D HN 0.392 nan 8.370 nan 0.000 0.447 269 L N -1.933 119.329 121.223 0.065 0.000 2.580 269 L HA 0.427 4.769 4.340 0.002 0.000 0.266 269 L C -0.948 175.959 176.870 0.062 0.000 0.955 269 L CA -0.941 53.942 54.840 0.071 0.000 0.886 269 L CB 2.355 44.436 42.059 0.037 0.000 1.263 269 L HN -0.262 nan 8.230 nan 0.000 0.406 270 E N 4.564 124.810 120.200 0.076 0.000 2.392 270 E HA 0.460 4.811 4.350 0.002 0.000 0.264 270 E C -0.771 175.841 176.600 0.021 0.000 1.024 270 E CA -0.210 56.224 56.400 0.057 0.000 0.903 270 E CB 2.029 31.771 29.700 0.070 0.000 0.963 270 E HN 0.553 nan 8.360 nan 0.000 0.432 271 I N 3.172 123.766 120.570 0.041 0.000 2.499 271 I HA 0.364 4.535 4.170 0.002 0.000 0.288 271 I C -0.587 175.574 176.117 0.072 0.000 1.048 271 I CA -0.748 60.580 61.300 0.047 0.000 1.062 271 I CB 1.617 39.635 38.000 0.029 0.000 1.238 271 I HN 0.443 nan 8.210 nan 0.000 0.426 272 I N 5.633 126.278 120.570 0.124 0.000 2.410 272 I HA 0.606 4.778 4.170 0.002 0.000 0.286 272 I C 0.286 176.541 176.117 0.230 0.000 1.009 272 I CA -0.066 61.331 61.300 0.162 0.000 1.111 272 I CB 1.296 39.402 38.000 0.178 0.000 1.262 272 I HN 0.647 nan 8.210 nan 0.000 0.443 273 G N 5.641 114.524 108.800 0.138 0.000 2.531 273 G HA2 0.458 4.419 3.960 0.002 0.000 0.281 273 G HA3 0.458 4.419 3.960 0.002 0.000 0.281 273 G C -1.615 173.415 174.900 0.217 0.000 1.382 273 G CA -0.351 44.824 45.100 0.125 0.000 1.045 273 G HN 0.475 nan 8.290 nan 0.000 0.533 274 F N -1.129 118.821 119.950 -0.001 0.000 2.581 274 F HA 0.500 5.028 4.527 0.002 0.000 0.311 274 F C 0.111 175.922 175.800 0.019 0.000 1.113 274 F CA -0.404 57.613 58.000 0.029 0.000 0.935 274 F CB 2.310 41.302 39.000 -0.012 0.000 1.232 274 F HN 0.612 nan 8.300 nan 0.000 0.445 275 D N 1.560 122.097 120.400 0.228 0.000 2.511 275 D HA -0.220 4.421 4.640 0.002 0.000 0.250 275 D C -0.037 176.328 176.300 0.108 0.000 0.782 275 D CA 1.343 55.487 54.000 0.241 0.000 1.711 275 D CB -0.919 40.042 40.800 0.269 0.000 1.347 275 D HN 0.840 nan 8.370 nan 0.000 0.692 276 N N 0.404 119.149 118.700 0.075 0.000 2.858 276 N HA -0.168 4.574 4.740 0.002 0.000 0.247 276 N C -0.536 175.006 175.510 0.054 0.000 1.092 276 N CA 0.762 53.834 53.050 0.036 0.000 0.675 276 N CB -1.002 37.484 38.487 -0.002 0.000 0.959 276 N HN 0.566 nan 8.380 nan 0.000 0.558 277 T N -2.174 112.421 114.554 0.069 0.000 2.788 277 T HA 0.294 4.645 4.350 0.002 0.000 0.287 277 T C 1.541 176.263 174.700 0.037 0.000 1.007 277 T CA -0.165 61.970 62.100 0.060 0.000 1.005 277 T CB 1.001 69.909 68.868 0.066 0.000 1.012 277 T HN 0.320 nan 8.240 nan 0.000 0.530 278 R N 0.069 120.587 120.500 0.029 0.000 2.134 278 R HA -0.134 4.207 4.340 0.002 0.000 0.248 278 R C 2.438 178.749 176.300 0.018 0.000 1.143 278 R CA 1.846 57.959 56.100 0.021 0.000 0.957 278 R CB -1.230 29.080 30.300 0.018 0.000 0.867 278 R HN 0.591 nan 8.270 nan 0.000 0.441 279 L N 0.938 122.173 121.223 0.019 0.000 2.058 279 L HA -0.368 3.973 4.340 0.002 0.000 0.226 279 L C 2.470 179.347 176.870 0.011 0.000 1.089 279 L CA 1.996 56.844 54.840 0.012 0.000 0.799 279 L CB -0.926 41.142 42.059 0.015 0.000 0.900 279 L HN 0.312 nan 8.230 nan 0.000 0.442 280 S N -1.105 114.604 115.700 0.015 0.000 2.409 280 S HA -0.243 4.228 4.470 0.002 0.000 0.237 280 S C 1.143 175.750 174.600 0.012 0.000 1.060 280 S CA 1.715 59.922 58.200 0.012 0.000 1.052 280 S CB -1.492 61.714 63.200 0.011 0.000 0.871 280 S HN 0.759 nan 8.310 nan 0.000 0.465 284 R N 0.972 121.541 120.500 0.115 0.000 2.205 284 R HA -0.077 4.265 4.340 0.002 0.000 0.221 284 R C -1.562 174.779 176.300 0.069 0.000 1.101 284 R CA 1.703 57.863 56.100 0.100 0.000 0.869 284 R CB -1.234 29.145 30.300 0.131 0.000 0.815 284 R HN 0.512 nan 8.270 nan 0.000 0.434 285 P HA 0.074 nan 4.420 nan 0.000 0.279 285 P C -1.074 176.253 177.300 0.044 0.000 1.318 285 P CA 0.164 63.296 63.100 0.054 0.000 0.819 285 P CB 0.759 32.492 31.700 0.055 0.000 0.927 286 Q N 2.495 122.320 119.800 0.042 0.000 2.398 286 Q HA -0.040 4.301 4.340 0.002 0.000 0.329 286 Q C 0.207 176.226 176.000 0.031 0.000 1.079 286 Q CA 0.273 56.096 55.803 0.034 0.000 1.041 286 Q CB 0.428 29.186 28.738 0.034 0.000 1.084 286 Q HN 0.476 nan 8.270 nan 0.000 0.386 287 L N 4.156 125.391 121.223 0.020 0.000 2.456 287 L HA 0.078 4.420 4.340 0.002 0.000 0.277 287 L C -0.366 176.507 176.870 0.005 0.000 1.124 287 L CA 0.563 55.412 54.840 0.015 0.000 0.880 287 L CB 0.569 42.633 42.059 0.008 0.000 1.192 287 L HN 0.556 nan 8.230 nan 0.000 0.463 288 T N 4.683 119.240 114.554 0.005 0.000 2.769 288 T HA 0.235 4.586 4.350 0.002 0.000 0.293 288 T C 0.193 174.858 174.700 -0.060 0.000 0.931 288 T CA -0.083 61.988 62.100 -0.048 0.000 1.139 288 T CB 0.131 68.981 68.868 -0.032 0.000 0.881 288 T HN 0.800 nan 8.240 nan 0.000 0.532 289 S N 2.390 118.029 115.700 -0.101 0.000 2.547 289 S HA 0.570 5.042 4.470 0.002 0.000 0.281 289 S C -0.212 174.289 174.600 -0.164 0.000 1.118 289 S CA -1.039 57.117 58.200 -0.072 0.000 0.947 289 S CB 0.970 64.164 63.200 -0.011 0.000 1.053 289 S HN 0.382 nan 8.310 nan 0.000 0.482 290 V N 2.184 121.972 119.914 -0.209 0.000 2.928 290 V HA 0.096 4.218 4.120 0.002 0.000 0.307 290 V C 0.248 176.128 176.094 -0.358 0.000 1.105 290 V CA -0.050 62.020 62.300 -0.384 0.000 1.223 290 V CB 0.571 31.925 31.823 -0.781 0.000 0.930 290 V HN 0.769 nan 8.190 nan 0.000 0.499 291 V N 4.643 124.407 119.914 -0.250 0.000 2.483 291 V HA 0.445 4.566 4.120 0.002 0.000 0.295 291 V C -0.081 175.967 176.094 -0.077 0.000 1.035 291 V CA -0.405 61.821 62.300 -0.123 0.000 0.896 291 V CB 1.456 33.243 31.823 -0.059 0.000 0.986 291 V HN 0.970 nan 8.190 nan 0.000 0.447 292 Q N 5.682 125.496 119.800 0.024 0.000 2.310 292 Q HA 0.556 4.898 4.340 0.002 0.000 0.270 292 Q C -2.666 173.420 176.000 0.145 0.000 1.025 292 Q CA -1.487 54.395 55.803 0.132 0.000 0.772 292 Q CB 2.677 31.599 28.738 0.306 0.000 1.253 292 Q HN 0.584 nan 8.270 nan 0.000 0.450 296 D N 1.211 121.765 120.400 0.258 0.000 2.144 296 D HA -0.085 4.556 4.640 0.002 0.000 0.200 296 D C 2.129 178.507 176.300 0.130 0.000 0.978 296 D CA 1.904 56.009 54.000 0.175 0.000 0.833 296 D CB 0.010 40.870 40.800 0.100 0.000 0.961 296 D HN 0.326 nan 8.370 nan 0.000 0.470 297 I N 0.802 121.438 120.570 0.109 0.000 2.076 297 I HA -0.155 4.016 4.170 0.002 0.000 0.237 297 I C 2.579 178.741 176.117 0.074 0.000 1.059 297 I CA 1.602 62.962 61.300 0.101 0.000 1.317 297 I CB -1.786 36.288 38.000 0.124 0.000 1.037 297 I HN 0.017 nan 8.210 nan 0.000 0.398 298 G N 0.528 109.349 108.800 0.035 0.000 2.433 298 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 298 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 298 G C 1.886 176.795 174.900 0.016 0.000 1.186 298 G CA 1.618 46.717 45.100 -0.001 0.000 0.779 298 G HN 0.542 nan 8.290 nan 0.000 0.543 299 A N 0.293 123.147 122.820 0.056 0.000 1.873 299 A HA -0.164 4.157 4.320 0.002 0.000 0.219 299 A C 2.627 180.261 177.584 0.082 0.000 1.269 299 A CA 3.001 55.111 52.037 0.121 0.000 0.671 299 A CB -1.137 18.024 19.000 0.269 0.000 0.842 299 A HN 0.488 nan 8.150 nan 0.000 0.460 300 V N -0.020 119.946 119.914 0.086 0.000 2.407 300 V HA -0.037 4.085 4.120 0.002 0.000 0.248 300 V C 2.028 178.147 176.094 0.042 0.000 1.055 300 V CA 0.980 63.317 62.300 0.062 0.000 1.049 300 V CB -1.918 29.947 31.823 0.070 0.000 0.662 300 V HN 0.758 nan 8.190 nan 0.000 0.455 304 L N 1.443 122.628 121.223 -0.063 0.000 1.978 304 L HA -0.097 4.244 4.340 0.002 0.000 0.218 304 L C 1.957 178.851 176.870 0.040 0.000 1.075 304 L CA 2.453 57.298 54.840 0.007 0.000 0.767 304 L CB -0.575 41.533 42.059 0.080 0.000 0.890 304 L HN 0.440 nan 8.230 nan 0.000 0.434 305 L N 0.124 121.357 121.223 0.016 0.000 2.189 305 L HA -0.227 4.114 4.340 0.002 0.000 0.214 305 L C 2.537 179.352 176.870 -0.091 0.000 1.097 305 L CA 2.395 57.241 54.840 0.009 0.000 0.764 305 L CB -0.681 41.334 42.059 -0.074 0.000 0.900 305 L HN 0.721 nan 8.230 nan 0.000 0.436 306 T N -4.145 110.250 114.554 -0.265 0.000 2.904 306 T HA -0.169 4.182 4.350 0.002 0.000 0.267 306 T C 1.881 176.456 174.700 -0.208 0.000 1.059 306 T CA 1.155 63.017 62.100 -0.396 0.000 1.137 306 T CB -0.311 68.072 68.868 -0.807 0.000 0.879 306 T HN 0.340 nan 8.240 nan 0.000 0.467 307 K N 0.365 120.666 120.400 -0.166 0.000 2.009 307 K HA -0.009 4.312 4.320 0.002 0.000 0.210 307 K C 0.767 177.305 176.600 -0.103 0.000 1.049 307 K CA 0.983 57.183 56.287 -0.145 0.000 0.929 307 K CB -0.433 31.945 32.500 -0.203 0.000 0.714 307 K HN 0.381 nan 8.250 nan 0.000 0.440 311 K N -0.104 120.313 120.400 0.029 0.000 3.540 311 K HA -0.314 4.007 4.320 0.002 0.000 0.286 311 K C 0.136 176.715 176.600 -0.034 0.000 0.967 311 K CA 2.182 58.474 56.287 0.010 0.000 1.143 311 K CB -0.997 31.515 32.500 0.020 0.000 1.508 311 K HN 0.712 nan 8.250 nan 0.000 0.425 312 E N 1.432 121.605 120.200 -0.046 0.000 2.436 312 E HA 0.124 4.476 4.350 0.002 0.000 0.262 312 E C 0.005 176.512 176.600 -0.155 0.000 1.063 312 E CA 0.289 56.644 56.400 -0.074 0.000 0.944 312 E CB 0.799 30.465 29.700 -0.057 0.000 0.950 312 E HN 0.081 nan 8.360 nan 0.000 0.444 313 T N 1.236 115.698 114.554 -0.154 0.000 2.886 313 T HA 0.477 4.829 4.350 0.002 0.000 0.292 313 T C -1.301 173.295 174.700 -0.173 0.000 1.012 313 T CA -0.674 61.285 62.100 -0.235 0.000 0.982 313 T CB 1.219 69.982 68.868 -0.175 0.000 1.018 313 T HN 0.365 nan 8.240 nan 0.000 0.451 314 V N 3.715 123.505 119.914 -0.207 0.000 2.925 314 V HA 0.515 4.636 4.120 0.002 0.000 0.311 314 V C -0.865 175.168 176.094 -0.101 0.000 1.104 314 V CA -1.014 61.215 62.300 -0.119 0.000 0.954 314 V CB 2.238 34.002 31.823 -0.097 0.000 1.022 314 V HN 0.891 nan 8.190 nan 0.000 0.427 315 D N 2.022 122.392 120.400 -0.049 0.000 2.317 315 D HA 0.643 5.284 4.640 0.002 0.000 0.234 315 D C -0.368 175.934 176.300 0.002 0.000 1.112 315 D CA 0.539 54.528 54.000 -0.019 0.000 0.840 315 D CB 1.270 42.065 40.800 -0.008 0.000 1.078 315 D HN 0.645 nan 8.370 nan 0.000 0.486 316 S N 1.603 117.317 115.700 0.024 0.000 2.724 316 S HA -0.003 4.468 4.470 0.002 0.000 0.189 316 S C 0.145 174.789 174.600 0.073 0.000 0.650 316 S CA -0.034 58.190 58.200 0.040 0.000 0.769 316 S CB -1.079 62.138 63.200 0.028 0.000 1.348 316 S HN 0.325 nan 8.310 nan 0.000 0.498 317 S N 1.810 117.569 115.700 0.098 0.000 2.556 317 S HA 0.413 4.884 4.470 0.002 0.000 0.216 317 S C 0.247 174.905 174.600 0.097 0.000 0.970 317 S CA 0.006 58.294 58.200 0.146 0.000 0.912 317 S CB 0.026 63.332 63.200 0.177 0.000 0.790 317 S HN 0.522 nan 8.310 nan 0.000 0.504 318 I N 2.330 122.945 120.570 0.076 0.000 2.641 318 I HA 0.319 4.490 4.170 0.002 0.000 0.275 318 I C -0.878 175.276 176.117 0.061 0.000 1.129 318 I CA -0.295 61.045 61.300 0.067 0.000 1.094 318 I CB 1.701 39.737 38.000 0.060 0.000 1.232 318 I HN -0.055 nan 8.210 nan 0.000 0.503 319 V N 4.949 124.902 119.914 0.065 0.000 2.509 319 V HA 0.446 4.567 4.120 0.002 0.000 0.284 319 V C 0.075 176.204 176.094 0.058 0.000 1.047 319 V CA -0.538 61.796 62.300 0.057 0.000 0.952 319 V CB 1.408 33.267 31.823 0.059 0.000 0.988 319 V HN 0.530 nan 8.190 nan 0.000 0.469 320 Q N 3.519 123.346 119.800 0.045 0.000 2.320 320 Q HA 0.490 4.832 4.340 0.002 0.000 0.268 320 Q C -1.569 174.451 176.000 0.034 0.000 1.023 320 Q CA -0.786 55.041 55.803 0.039 0.000 0.744 320 Q CB 2.133 30.890 28.738 0.032 0.000 1.246 320 Q HN 0.516 nan 8.270 nan 0.000 0.462 321 L N 4.099 125.348 121.223 0.043 0.000 2.350 321 L HA 0.420 4.762 4.340 0.002 0.000 0.275 321 L C -2.062 174.830 176.870 0.037 0.000 1.099 321 L CA -1.504 53.360 54.840 0.039 0.000 0.808 321 L CB -0.022 42.070 42.059 0.055 0.000 1.149 321 L HN 0.363 nan 8.230 nan 0.000 0.442 322 P HA 0.127 nan 4.420 nan 0.000 0.271 322 P C -0.959 176.329 177.300 -0.019 0.000 1.233 322 P CA 0.115 63.175 63.100 -0.067 0.000 0.789 322 P CB 0.444 32.088 31.700 -0.092 0.000 0.951 323 H N -0.226 118.820 119.070 -0.041 0.000 2.949 323 H HA 0.855 5.412 4.556 0.002 0.000 0.310 323 H C -0.272 175.025 175.328 -0.051 0.000 1.405 323 H CA -0.965 55.047 56.048 -0.060 0.000 1.253 323 H CB 2.050 31.756 29.762 -0.092 0.000 1.932 323 H HN 0.517 nan 8.280 nan 0.000 0.602 324 R N -0.344 120.208 120.500 0.088 0.000 2.979 324 R HA 0.507 4.849 4.340 0.002 0.000 0.286 324 R C -1.815 174.464 176.300 -0.035 0.000 0.972 324 R CA -0.793 55.324 56.100 0.028 0.000 0.828 324 R CB 0.446 30.742 30.300 -0.005 0.000 1.368 324 R HN 0.485 nan 8.270 nan 0.000 0.511 325 I N -0.040 120.477 120.570 -0.089 0.000 2.982 325 I HA 0.467 4.638 4.170 0.002 0.000 0.312 325 I C -0.468 175.444 176.117 -0.342 0.000 1.041 325 I CA -1.202 59.908 61.300 -0.316 0.000 1.053 325 I CB 2.037 39.680 38.000 -0.595 0.000 1.248 325 I HN 0.499 nan 8.210 nan 0.000 0.471 326 E N 2.866 122.790 120.200 -0.460 0.000 2.373 326 E HA 0.300 4.651 4.350 0.002 0.000 0.251 326 E C -1.529 174.877 176.600 -0.323 0.000 0.923 326 E CA -0.422 55.832 56.400 -0.243 0.000 0.798 326 E CB 1.420 31.054 29.700 -0.109 0.000 1.303 326 E HN 0.240 nan 8.360 nan 0.000 0.412 327 F N 2.855 122.816 119.950 0.018 0.000 2.438 327 F HA 0.281 4.809 4.527 0.002 0.000 0.360 327 F C 1.609 177.422 175.800 0.023 0.000 1.118 327 F CA -0.162 57.851 58.000 0.023 0.000 1.164 327 F CB 0.526 39.539 39.000 0.022 0.000 1.131 327 F HN 0.081 nan 8.300 nan 0.000 0.527 328 R N 1.449 122.021 120.500 0.121 0.000 2.103 328 R HA 0.217 4.558 4.340 0.002 0.000 0.155 328 R C 1.167 177.528 176.300 0.101 0.000 1.173 328 R CA -0.590 55.565 56.100 0.091 0.000 1.504 328 R CB -0.071 30.258 30.300 0.049 0.000 1.742 328 R HN 0.365 nan 8.270 nan 0.000 0.595 329 Q N 0.579 120.424 119.800 0.075 0.000 2.204 329 Q HA 0.005 4.347 4.340 0.002 0.000 0.198 329 Q C 1.907 177.953 176.000 0.076 0.000 0.946 329 Q CA 1.086 56.932 55.803 0.072 0.000 0.859 329 Q CB -0.006 28.765 28.738 0.056 0.000 0.946 329 Q HN 0.485 nan 8.270 nan 0.000 0.474 330 S N -0.976 114.766 115.700 0.070 0.000 2.448 330 S HA -0.175 4.296 4.470 0.002 0.000 0.247 330 S C 0.724 175.374 174.600 0.083 0.000 1.033 330 S CA 1.554 59.794 58.200 0.067 0.000 1.003 330 S CB -0.278 62.954 63.200 0.055 0.000 0.786 330 S HN 0.555 nan 8.310 nan 0.000 0.495 331 T N -1.545 113.075 114.554 0.109 0.000 2.718 331 T HA 0.449 4.801 4.350 0.002 0.000 0.306 331 T C -1.007 173.781 174.700 0.146 0.000 1.485 331 T CA -0.788 61.390 62.100 0.130 0.000 0.997 331 T CB 1.093 70.047 68.868 0.143 0.000 1.504 331 T HN 0.125 nan 8.240 nan 0.000 0.497 332 K N 0.000 120.482 120.400 0.137 0.000 2.780 332 K HA 0.000 4.321 4.320 0.002 0.000 0.191 332 K CA 0.000 56.341 56.287 0.091 0.000 0.838 332 K CB 0.000 32.539 32.500 0.066 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543