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 2f2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIRYESVEN LLTLIKDKKI KPSDVVKDIY DAIEETDPTI KSFLALDKEN DATA SEQUENCE AIKKAQELDE LQAKDQMDGK LFGIPMGIKD NIITNGLETT CASKMLEGFV DATA SEQUENCE PIYESTVMEK LHKENAVLIG KLNMDEFAMG GSTETSYFKK TVNPFDHKAV DATA SEQUENCE PGGSSGGSAA AVAAGLVPLS LGSDTGGSIR QPAAYCGVVG MKPTYGRVSR DATA SEQUENCE FGLVAFASSL DQIGPLTRNV KDNAIVLEAI SGADVNDSTS APVDDVDFTS DATA SEQUENCE EIGKDIKGLK VALPKEYLGE GVADDVKEAV QNAVETLKSL GAVVEEVSLP DATA SEQUENCE NTKFGIPSYY VIASSEASSN LSRFDGIRYG YHSKEAHSLE ELYKMSRSEG DATA SEQUENCE FGKEVKRRIF LGTFALSSGY YDAYYKKSQK VRTLIKNDFD KVFENYDVVV DATA SEQUENCE GPTAPTTAFN LGEEIDDPLT MYANDLLTTP VNLAGLPGIS VPCGQSNGRP DATA SEQUENCE IGLQFIGKPF DEKTLYRVAY QYETQYNLHD VYEKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 S N -0.288 115.387 115.700 -0.041 0.000 2.575 2 S HA 0.254 4.671 4.470 -0.088 0.000 0.230 2 S C 1.060 175.667 174.600 0.011 0.000 1.062 2 S CA 0.192 58.393 58.200 0.003 0.000 0.913 2 S CB 0.316 63.523 63.200 0.012 0.000 0.837 2 S HN 0.633 nan 8.310 nan 0.000 0.487 3 I N 0.641 121.198 120.570 -0.022 0.000 4.018 3 I HA 0.401 4.518 4.170 -0.088 0.000 0.337 3 I C 1.619 177.704 176.117 -0.055 0.000 1.327 3 I CA -0.094 61.200 61.300 -0.010 0.000 1.100 3 I CB -0.082 37.911 38.000 -0.011 0.000 1.025 3 I HN 0.078 nan 8.210 nan 0.000 0.396 4 R N 0.862 121.278 120.500 -0.139 0.000 2.211 4 R HA -0.178 4.109 4.340 -0.088 0.000 0.240 4 R C 0.679 176.768 176.300 -0.351 0.000 1.144 4 R CA 1.907 57.832 56.100 -0.290 0.000 0.992 4 R CB -0.937 29.100 30.300 -0.440 0.000 0.869 4 R HN 0.477 nan 8.270 nan 0.000 0.462 5 Y N 0.696 120.991 120.300 -0.009 0.000 2.507 5 Y HA 0.345 4.842 4.550 -0.088 0.000 0.254 5 Y C 0.069 175.966 175.900 -0.006 0.000 1.171 5 Y CA -0.751 57.348 58.100 -0.002 0.000 1.238 5 Y CB 0.333 38.809 38.460 0.026 0.000 1.148 5 Y HN -0.000 nan 8.280 nan 0.000 0.525 6 E N 0.960 121.215 120.200 0.091 0.000 2.366 6 E HA 0.148 4.445 4.350 -0.088 0.000 0.266 6 E C 0.425 177.039 176.600 0.022 0.000 1.051 6 E CA -0.049 56.383 56.400 0.054 0.000 0.884 6 E CB 1.124 30.843 29.700 0.031 0.000 1.006 6 E HN 0.239 nan 8.360 nan 0.000 0.417 7 S N 0.285 115.991 115.700 0.009 0.000 2.624 7 S HA 0.112 4.530 4.470 -0.088 0.000 0.263 7 S C 1.410 176.006 174.600 -0.007 0.000 1.287 7 S CA -0.829 57.364 58.200 -0.013 0.000 0.990 7 S CB 0.900 64.082 63.200 -0.030 0.000 0.950 7 S HN 0.276 nan 8.310 nan 0.000 0.561 8 V N 1.132 121.039 119.914 -0.011 0.000 2.295 8 V HA -0.166 3.901 4.120 -0.088 0.000 0.246 8 V C 2.781 178.877 176.094 0.004 0.000 1.049 8 V CA 2.343 64.641 62.300 -0.004 0.000 1.024 8 V CB -1.243 30.576 31.823 -0.006 0.000 0.648 8 V HN 1.045 nan 8.190 nan 0.000 0.447 9 E N 0.384 120.584 120.200 0.001 0.000 2.058 9 E HA -0.268 4.029 4.350 -0.088 0.000 0.194 9 E C 2.046 178.652 176.600 0.010 0.000 0.997 9 E CA 1.784 58.186 56.400 0.004 0.000 0.801 9 E CB -0.084 29.616 29.700 0.000 0.000 0.746 9 E HN 0.579 nan 8.360 nan 0.000 0.450 10 N N 0.308 119.014 118.700 0.010 0.000 2.270 10 N HA -0.119 4.568 4.740 -0.088 0.000 0.181 10 N C 1.723 177.245 175.510 0.020 0.000 1.016 10 N CA 0.491 53.551 53.050 0.016 0.000 0.870 10 N CB -0.269 38.227 38.487 0.016 0.000 0.979 10 N HN 0.180 nan 8.380 nan 0.000 0.431 11 L N 0.706 121.941 121.223 0.019 0.000 2.141 11 L HA 0.011 4.298 4.340 -0.088 0.000 0.209 11 L C 1.877 178.770 176.870 0.040 0.000 1.094 11 L CA 1.080 55.934 54.840 0.023 0.000 0.763 11 L CB -0.667 41.400 42.059 0.013 0.000 0.908 11 L HN 0.064 nan 8.230 nan 0.000 0.437 12 L N -0.754 120.495 121.223 0.042 0.000 2.056 12 L HA -0.136 4.151 4.340 -0.088 0.000 0.207 12 L C 2.578 179.478 176.870 0.050 0.000 1.078 12 L CA 2.387 57.266 54.840 0.064 0.000 0.749 12 L CB -1.110 40.983 42.059 0.056 0.000 0.901 12 L HN 0.564 nan 8.230 nan 0.000 0.433 13 T N -2.876 111.696 114.554 0.030 0.000 2.821 13 T HA -0.184 4.113 4.350 -0.088 0.000 0.267 13 T C 2.068 176.781 174.700 0.022 0.000 1.046 13 T CA 1.517 63.628 62.100 0.018 0.000 1.139 13 T CB -0.802 68.073 68.868 0.012 0.000 0.871 13 T HN 0.353 nan 8.240 nan 0.000 0.454 14 L N 0.225 121.465 121.223 0.029 0.000 2.046 14 L HA 0.016 4.303 4.340 -0.088 0.000 0.208 14 L C 2.772 179.666 176.870 0.040 0.000 1.077 14 L CA 1.406 56.264 54.840 0.030 0.000 0.747 14 L CB -0.525 41.552 42.059 0.030 0.000 0.896 14 L HN 0.282 nan 8.230 nan 0.000 0.432 15 I N -0.524 120.083 120.570 0.062 0.000 2.252 15 I HA -0.263 3.854 4.170 -0.088 0.000 0.245 15 I C 2.464 178.618 176.117 0.063 0.000 1.102 15 I CA 1.246 62.604 61.300 0.097 0.000 1.385 15 I CB -0.294 37.815 38.000 0.182 0.000 1.064 15 I HN 0.198 nan 8.210 nan 0.000 0.414 16 K N 0.564 120.981 120.400 0.027 0.000 2.097 16 K HA -0.139 4.128 4.320 -0.088 0.000 0.205 16 K C 1.056 177.643 176.600 -0.023 0.000 1.050 16 K CA 1.172 57.441 56.287 -0.031 0.000 0.938 16 K CB -0.089 32.387 32.500 -0.040 0.000 0.718 16 K HN 0.220 nan 8.250 nan 0.000 0.442 17 D N 0.802 121.200 120.400 -0.003 0.000 2.336 17 D HA 0.005 4.592 4.640 -0.088 0.000 0.229 17 D C -0.252 176.050 176.300 0.004 0.000 1.061 17 D CA 0.336 54.334 54.000 -0.003 0.000 0.875 17 D CB 0.187 40.988 40.800 0.002 0.000 0.904 17 D HN 0.082 nan 8.370 nan 0.000 0.525 18 K N 0.006 120.413 120.400 0.011 0.000 3.016 18 K HA -0.210 4.057 4.320 -0.088 0.000 0.262 18 K C 0.888 177.501 176.600 0.021 0.000 1.043 18 K CA 0.361 56.660 56.287 0.020 0.000 0.761 18 K CB -0.588 31.918 32.500 0.011 0.000 1.230 18 K HN 0.076 nan 8.250 nan 0.000 0.485 19 K N 0.073 120.487 120.400 0.022 0.000 2.366 19 K HA 0.144 4.411 4.320 -0.088 0.000 0.198 19 K C 1.075 177.689 176.600 0.023 0.000 1.044 19 K CA 0.707 57.006 56.287 0.020 0.000 0.973 19 K CB 0.168 32.679 32.500 0.019 0.000 0.767 19 K HN 0.533 nan 8.250 nan 0.000 0.475 20 I N 0.430 121.018 120.570 0.031 0.000 2.984 20 I HA 0.134 4.251 4.170 -0.088 0.000 0.303 20 I C -1.735 174.409 176.117 0.045 0.000 1.381 20 I CA -0.988 60.331 61.300 0.031 0.000 0.988 20 I CB 1.910 39.926 38.000 0.027 0.000 1.307 20 I HN -0.079 nan 8.210 nan 0.000 0.460 21 K N 4.853 125.277 120.400 0.041 0.000 2.156 21 K HA 0.604 4.871 4.320 -0.088 0.000 0.254 21 K C -2.632 173.992 176.600 0.041 0.000 0.950 21 K CA -1.600 54.719 56.287 0.053 0.000 0.849 21 K CB 1.675 34.202 32.500 0.044 0.000 1.100 21 K HN 0.131 nan 8.250 nan 0.000 0.434 22 P HA -0.263 nan 4.420 nan 0.000 0.219 22 P C 0.952 178.245 177.300 -0.011 0.000 1.153 22 P CA 1.554 64.649 63.100 -0.008 0.000 0.865 22 P CB 0.179 31.844 31.700 -0.057 0.000 0.788 23 S N -1.321 114.381 115.700 0.002 0.000 2.383 23 S HA -0.143 4.274 4.470 -0.088 0.000 0.227 23 S C 1.561 176.168 174.600 0.011 0.000 1.026 23 S CA 1.283 59.486 58.200 0.005 0.000 0.981 23 S CB -0.920 62.283 63.200 0.005 0.000 0.818 23 S HN 0.227 nan 8.310 nan 0.000 0.472 24 D N 0.936 121.342 120.400 0.011 0.000 2.144 24 D HA -0.046 4.541 4.640 -0.088 0.000 0.200 24 D C 2.071 178.374 176.300 0.004 0.000 0.978 24 D CA 0.710 54.715 54.000 0.009 0.000 0.833 24 D CB -0.399 40.407 40.800 0.011 0.000 0.961 24 D HN 0.189 nan 8.370 nan 0.000 0.470 25 V N 1.062 120.976 119.914 -0.001 0.000 2.231 25 V HA -0.246 3.821 4.120 -0.088 0.000 0.248 25 V C 2.756 178.835 176.094 -0.024 0.000 1.054 25 V CA 1.279 63.569 62.300 -0.016 0.000 1.015 25 V CB -0.684 31.127 31.823 -0.019 0.000 0.638 25 V HN 0.047 nan 8.190 nan 0.000 0.444 26 V N 0.042 119.954 119.914 -0.003 0.000 2.392 26 V HA -0.324 3.743 4.120 -0.088 0.000 0.249 26 V C 2.474 178.629 176.094 0.102 0.000 1.059 26 V CA 2.416 64.739 62.300 0.039 0.000 1.051 26 V CB -0.758 31.119 31.823 0.091 0.000 0.658 26 V HN 0.586 nan 8.190 nan 0.000 0.455 27 K N -0.143 120.298 120.400 0.069 0.000 2.057 27 K HA -0.241 4.026 4.320 -0.088 0.000 0.207 27 K C 1.838 178.461 176.600 0.037 0.000 1.049 27 K CA 2.023 58.352 56.287 0.071 0.000 0.931 27 K CB -0.255 32.262 32.500 0.029 0.000 0.714 27 K HN 0.422 nan 8.250 nan 0.000 0.440 28 D N 0.961 121.356 120.400 -0.009 0.000 2.117 28 D HA -0.153 4.434 4.640 -0.088 0.000 0.197 28 D C 1.935 178.176 176.300 -0.097 0.000 0.987 28 D CA 0.865 54.837 54.000 -0.046 0.000 0.829 28 D CB -0.085 40.683 40.800 -0.053 0.000 0.961 28 D HN 0.177 nan 8.370 nan 0.000 0.460 29 I N 0.111 120.594 120.570 -0.144 0.000 2.208 29 I HA -0.272 3.845 4.170 -0.088 0.000 0.245 29 I C 2.091 177.990 176.117 -0.363 0.000 1.097 29 I CA 1.267 62.400 61.300 -0.278 0.000 1.363 29 I CB -1.157 36.620 38.000 -0.372 0.000 1.051 29 I HN 0.105 nan 8.210 nan 0.000 0.413 30 Y N 1.158 121.377 120.300 -0.134 0.000 2.314 30 Y HA -0.152 4.345 4.550 -0.088 0.000 0.293 30 Y C 2.415 178.238 175.900 -0.129 0.000 1.129 30 Y CA 0.940 58.948 58.100 -0.154 0.000 1.201 30 Y CB -0.476 37.905 38.460 -0.132 0.000 0.999 30 Y HN 0.226 nan 8.280 nan 0.000 0.541 31 D N -0.317 120.093 120.400 0.015 0.000 2.144 31 D HA -0.153 4.434 4.640 -0.088 0.000 0.200 31 D C 2.272 178.542 176.300 -0.051 0.000 0.978 31 D CA 1.301 55.294 54.000 -0.012 0.000 0.833 31 D CB -0.379 40.411 40.800 -0.016 0.000 0.961 31 D HN 0.328 nan 8.370 nan 0.000 0.470 32 A N 1.126 123.888 122.820 -0.097 0.000 1.865 32 A HA -0.165 4.102 4.320 -0.088 0.000 0.217 32 A C 2.407 179.926 177.584 -0.108 0.000 1.191 32 A CA 1.033 52.997 52.037 -0.122 0.000 0.623 32 A CB -0.821 18.067 19.000 -0.188 0.000 0.826 32 A HN 0.177 nan 8.150 nan 0.000 0.444 33 I N -0.254 120.222 120.570 -0.157 0.000 2.163 33 I HA -0.298 3.819 4.170 -0.088 0.000 0.243 33 I C 2.490 178.552 176.117 -0.091 0.000 1.085 33 I CA 1.902 63.099 61.300 -0.172 0.000 1.347 33 I CB -0.565 37.218 38.000 -0.362 0.000 1.044 33 I HN 0.466 nan 8.210 nan 0.000 0.408 34 E N 0.281 120.446 120.200 -0.060 0.000 2.150 34 E HA -0.263 4.035 4.350 -0.088 0.000 0.193 34 E C 2.017 178.602 176.600 -0.026 0.000 0.985 34 E CA 1.139 57.519 56.400 -0.032 0.000 0.814 34 E CB -0.123 29.568 29.700 -0.015 0.000 0.752 34 E HN 0.542 nan 8.360 nan 0.000 0.466 35 E N 0.190 120.373 120.200 -0.027 0.000 2.190 35 E HA -0.066 4.232 4.350 -0.088 0.000 0.191 35 E C 1.308 177.901 176.600 -0.011 0.000 0.978 35 E CA 1.069 57.459 56.400 -0.016 0.000 0.839 35 E CB 0.360 30.052 29.700 -0.013 0.000 0.787 35 E HN 0.078 nan 8.360 nan 0.000 0.473 36 T N -0.093 114.449 114.554 -0.019 0.000 3.056 36 T HA -0.028 4.270 4.350 -0.088 0.000 0.241 36 T C 1.118 175.811 174.700 -0.011 0.000 1.006 36 T CA 0.553 62.648 62.100 -0.009 0.000 1.115 36 T CB -0.157 68.711 68.868 0.001 0.000 0.939 36 T HN 0.050 nan 8.240 nan 0.000 0.462 37 D N 1.591 121.989 120.400 -0.002 0.000 2.309 37 D HA -0.020 4.568 4.640 -0.088 0.000 0.212 37 D C -1.131 175.173 176.300 0.007 0.000 0.968 37 D CA 0.418 54.435 54.000 0.028 0.000 0.882 37 D CB -0.584 40.259 40.800 0.071 0.000 0.918 37 D HN 0.299 nan 8.370 nan 0.000 0.503 38 P HA -0.037 nan 4.420 nan 0.000 0.222 38 P C 0.913 178.194 177.300 -0.031 0.000 1.147 38 P CA 1.223 64.315 63.100 -0.013 0.000 0.790 38 P CB 0.235 31.927 31.700 -0.014 0.000 0.780 39 T N -1.443 113.075 114.554 -0.061 0.000 3.004 39 T HA 0.069 4.366 4.350 -0.088 0.000 0.243 39 T C 1.616 176.219 174.700 -0.162 0.000 1.020 39 T CA 0.485 62.506 62.100 -0.132 0.000 1.145 39 T CB -0.334 68.408 68.868 -0.209 0.000 0.876 39 T HN -0.077 nan 8.240 nan 0.000 0.449 40 I N 1.398 121.897 120.570 -0.117 0.000 2.286 40 I HA 0.032 4.150 4.170 -0.088 0.000 0.245 40 I C 0.799 176.909 176.117 -0.011 0.000 1.104 40 I CA 1.099 62.358 61.300 -0.068 0.000 1.397 40 I CB -1.043 36.952 38.000 -0.007 0.000 1.072 40 I HN 0.382 nan 8.210 nan 0.000 0.417 41 K N 0.787 121.198 120.400 0.019 0.000 3.162 41 K HA -0.151 4.116 4.320 -0.088 0.000 0.268 41 K C 1.137 177.768 176.600 0.051 0.000 1.062 41 K CA 0.556 56.869 56.287 0.043 0.000 0.769 41 K CB -1.820 30.694 32.500 0.024 0.000 1.274 41 K HN 0.526 nan 8.250 nan 0.000 0.478 42 S N -0.821 114.922 115.700 0.071 0.000 2.458 42 S HA 0.091 4.508 4.470 -0.088 0.000 0.223 42 S C 0.551 175.085 174.600 -0.109 0.000 1.019 42 S CA -0.099 58.085 58.200 -0.026 0.000 0.937 42 S CB 0.069 63.223 63.200 -0.076 0.000 0.788 42 S HN 0.257 nan 8.310 nan 0.000 0.511 43 F N 0.693 120.625 119.950 -0.029 0.000 2.399 43 F HA 0.617 5.092 4.527 -0.087 0.000 0.328 43 F C 0.626 176.393 175.800 -0.055 0.000 1.084 43 F CA -1.081 56.895 58.000 -0.040 0.000 1.053 43 F CB 1.025 40.001 39.000 -0.040 0.000 1.209 43 F HN 0.008 nan 8.300 nan 0.000 0.502 44 L N 1.376 122.668 121.223 0.115 0.000 2.644 44 L HA 0.588 4.875 4.340 -0.088 0.000 0.213 44 L C 0.255 177.117 176.870 -0.013 0.000 1.622 44 L CA -0.381 54.431 54.840 -0.046 0.000 2.969 44 L CB -0.814 41.153 42.059 -0.154 0.000 2.760 44 L HN 0.548 nan 8.230 nan 0.000 0.871 45 A N 1.099 123.884 122.820 -0.060 0.000 2.492 45 A HA 0.390 4.657 4.320 -0.088 0.000 0.254 45 A C -0.473 177.144 177.584 0.056 0.000 1.091 45 A CA -0.025 51.995 52.037 -0.027 0.000 0.768 45 A CB -0.719 18.249 19.000 -0.052 0.000 1.028 45 A HN 0.325 nan 8.150 nan 0.000 0.498 46 L N 2.113 123.357 121.223 0.035 0.000 2.379 46 L HA 0.373 4.660 4.340 -0.088 0.000 0.269 46 L C 0.269 177.164 176.870 0.041 0.000 1.084 46 L CA 0.175 55.051 54.840 0.059 0.000 0.802 46 L CB 1.331 43.407 42.059 0.029 0.000 1.175 46 L HN 0.824 nan 8.230 nan 0.000 0.448 47 D N 0.215 120.665 120.400 0.083 0.000 2.891 47 D HA 0.104 4.691 4.640 -0.088 0.000 0.312 47 D C 1.245 177.552 176.300 0.013 0.000 1.354 47 D CA -0.033 53.991 54.000 0.040 0.000 0.838 47 D CB 0.419 41.258 40.800 0.063 0.000 1.117 47 D HN 0.465 nan 8.370 nan 0.000 0.473 48 K N 0.187 120.513 120.400 -0.123 0.000 2.020 48 K HA -0.252 4.015 4.320 -0.088 0.000 0.212 48 K C 1.213 177.649 176.600 -0.273 0.000 1.050 48 K CA 1.668 57.674 56.287 -0.469 0.000 0.929 48 K CB 0.304 32.312 32.500 -0.820 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.443 49 E N 0.789 120.876 120.200 -0.189 0.000 2.049 49 E HA -0.207 4.090 4.350 -0.088 0.000 0.198 49 E C 1.816 178.365 176.600 -0.084 0.000 1.007 49 E CA 1.648 57.971 56.400 -0.128 0.000 0.809 49 E CB -0.432 29.210 29.700 -0.096 0.000 0.749 49 E HN 0.360 nan 8.360 nan 0.000 0.450 50 N N 0.189 118.854 118.700 -0.058 0.000 2.188 50 N HA -0.083 4.604 4.740 -0.088 0.000 0.184 50 N C 1.673 177.174 175.510 -0.014 0.000 1.018 50 N CA 1.295 54.325 53.050 -0.035 0.000 0.858 50 N CB -0.287 38.186 38.487 -0.024 0.000 0.989 50 N HN 0.219 nan 8.380 nan 0.000 0.426 51 A N 1.592 124.419 122.820 0.012 0.000 1.877 51 A HA -0.093 4.174 4.320 -0.088 0.000 0.216 51 A C 2.329 179.930 177.584 0.029 0.000 1.186 51 A CA 0.986 53.062 52.037 0.065 0.000 0.620 51 A CB -0.695 18.434 19.000 0.216 0.000 0.822 51 A HN 0.194 nan 8.150 nan 0.000 0.443 52 I N -0.572 119.990 120.570 -0.014 0.000 2.226 52 I HA -0.278 3.839 4.170 -0.088 0.000 0.245 52 I C 2.545 178.645 176.117 -0.028 0.000 1.100 52 I CA 1.881 63.165 61.300 -0.027 0.000 1.374 52 I CB -0.298 37.660 38.000 -0.069 0.000 1.057 52 I HN 0.390 nan 8.210 nan 0.000 0.413 53 K N 1.425 121.804 120.400 -0.035 0.000 2.044 53 K HA -0.294 3.973 4.320 -0.088 0.000 0.210 53 K C 2.226 178.809 176.600 -0.029 0.000 1.049 53 K CA 1.966 58.233 56.287 -0.033 0.000 0.927 53 K CB -0.045 32.432 32.500 -0.037 0.000 0.713 53 K HN -0.037 nan 8.250 nan 0.000 0.443 54 K N 0.664 121.047 120.400 -0.030 0.000 2.097 54 K HA -0.053 4.214 4.320 -0.088 0.000 0.206 54 K C 1.719 178.287 176.600 -0.052 0.000 1.049 54 K CA 1.603 57.867 56.287 -0.038 0.000 0.933 54 K CB -0.477 32.005 32.500 -0.029 0.000 0.717 54 K HN 0.250 nan 8.250 nan 0.000 0.442 55 A N 0.595 123.389 122.820 -0.042 0.000 1.972 55 A HA -0.173 4.095 4.320 -0.088 0.000 0.219 55 A C 1.979 179.544 177.584 -0.032 0.000 1.169 55 A CA 1.465 53.472 52.037 -0.049 0.000 0.635 55 A CB -0.508 18.479 19.000 -0.022 0.000 0.810 55 A HN 0.403 nan 8.150 nan 0.000 0.446 56 Q N 0.068 119.855 119.800 -0.021 0.000 2.050 56 Q HA -0.181 4.106 4.340 -0.088 0.000 0.202 56 Q C 1.817 177.818 176.000 0.001 0.000 0.980 56 Q CA 1.778 57.577 55.803 -0.008 0.000 0.840 56 Q CB -0.586 28.146 28.738 -0.011 0.000 0.898 56 Q HN 0.826 nan 8.270 nan 0.000 0.424 57 E N 0.525 120.721 120.200 -0.007 0.000 2.085 57 E HA -0.148 4.149 4.350 -0.088 0.000 0.194 57 E C 2.165 178.784 176.600 0.033 0.000 0.994 57 E CA 0.869 57.273 56.400 0.008 0.000 0.801 57 E CB -0.151 29.546 29.700 -0.005 0.000 0.743 57 E HN 0.268 nan 8.360 nan 0.000 0.453 58 L N 1.053 122.273 121.223 -0.006 0.000 2.093 58 L HA -0.171 4.116 4.340 -0.088 0.000 0.208 58 L C 1.963 178.930 176.870 0.161 0.000 1.085 58 L CA 0.708 55.561 54.840 0.023 0.000 0.755 58 L CB -0.405 41.476 42.059 -0.298 0.000 0.904 58 L HN 0.080 nan 8.230 nan 0.000 0.435 59 D N 0.436 120.885 120.400 0.081 0.000 2.123 59 D HA -0.189 4.398 4.640 -0.088 0.000 0.196 59 D C 2.067 178.423 176.300 0.093 0.000 0.992 59 D CA 1.275 55.328 54.000 0.089 0.000 0.833 59 D CB -0.052 40.776 40.800 0.046 0.000 0.954 59 D HN 0.429 nan 8.370 nan 0.000 0.455 60 E N 0.350 120.595 120.200 0.075 0.000 2.077 60 E HA -0.113 4.184 4.350 -0.088 0.000 0.193 60 E C 2.404 179.051 176.600 0.078 0.000 0.989 60 E CA 0.478 56.915 56.400 0.061 0.000 0.800 60 E CB -0.114 29.613 29.700 0.046 0.000 0.746 60 E HN 0.281 nan 8.360 nan 0.000 0.452 61 L N 0.851 122.152 121.223 0.130 0.000 2.201 61 L HA -0.199 4.088 4.340 -0.088 0.000 0.212 61 L C 2.771 179.694 176.870 0.087 0.000 1.105 61 L CA 0.992 55.916 54.840 0.139 0.000 0.775 61 L CB -0.337 41.885 42.059 0.271 0.000 0.913 61 L HN 0.209 nan 8.230 nan 0.000 0.440 62 Q N 0.382 120.270 119.800 0.148 0.000 2.016 62 Q HA -0.207 4.080 4.340 -0.088 0.000 0.200 62 Q C 2.361 178.371 176.000 0.017 0.000 0.978 62 Q CA 1.770 57.611 55.803 0.064 0.000 0.833 62 Q CB -0.086 28.739 28.738 0.147 0.000 0.895 62 Q HN 0.455 nan 8.270 nan 0.000 0.427 63 A N 1.357 124.198 122.820 0.036 0.000 1.883 63 A HA -0.205 4.062 4.320 -0.088 0.000 0.217 63 A C 1.760 179.347 177.584 0.004 0.000 1.186 63 A CA 1.878 53.926 52.037 0.018 0.000 0.624 63 A CB -0.457 18.557 19.000 0.023 0.000 0.822 63 A HN 0.393 nan 8.150 nan 0.000 0.444 64 K N 0.092 120.495 120.400 0.006 0.000 2.591 64 K HA 0.107 4.374 4.320 -0.088 0.000 0.197 64 K C -0.736 175.850 176.600 -0.023 0.000 1.026 64 K CA 0.429 56.714 56.287 -0.003 0.000 1.127 64 K CB -0.302 32.202 32.500 0.006 0.000 0.871 64 K HN 0.483 nan 8.250 nan 0.000 0.507 65 D N 1.932 122.308 120.400 -0.039 0.000 2.704 65 D HA -0.199 4.389 4.640 -0.088 0.000 0.232 65 D C -0.675 175.572 176.300 -0.088 0.000 1.183 65 D CA 0.950 54.908 54.000 -0.071 0.000 0.647 65 D CB -0.735 40.034 40.800 -0.053 0.000 1.013 65 D HN 0.372 nan 8.370 nan 0.000 0.415 66 Q N -0.420 119.316 119.800 -0.107 0.000 2.563 66 Q HA 0.248 4.535 4.340 -0.088 0.000 0.367 66 Q C -0.259 175.630 176.000 -0.185 0.000 0.845 66 Q CA -0.223 55.520 55.803 -0.100 0.000 1.077 66 Q CB 0.660 29.377 28.738 -0.035 0.000 1.409 66 Q HN 0.382 nan 8.270 nan 0.000 0.396 67 M N 1.443 120.807 119.600 -0.393 0.000 2.725 67 M HA 0.219 4.646 4.480 -0.088 0.000 0.322 67 M C -0.632 175.370 176.300 -0.495 0.000 1.393 67 M CA 0.252 55.004 55.300 -0.915 0.000 1.452 67 M CB 0.112 31.924 32.600 -1.313 0.000 1.242 67 M HN 0.040 nan 8.290 nan 0.000 0.487 68 D N 1.952 122.259 120.400 -0.154 0.000 2.277 68 D HA 0.715 5.302 4.640 -0.088 0.000 0.250 68 D C 0.323 176.715 176.300 0.154 0.000 1.032 68 D CA 0.240 54.242 54.000 0.002 0.000 0.947 68 D CB 2.122 42.942 40.800 0.033 0.000 1.159 68 D HN 0.750 nan 8.370 nan 0.000 0.460 69 G N 0.729 109.593 108.800 0.107 0.000 2.841 69 G HA2 -0.160 3.747 3.960 -0.088 0.000 0.684 69 G HA3 -0.160 3.747 3.960 -0.088 0.000 0.684 69 G C 0.357 175.324 174.900 0.112 0.000 1.273 69 G CA -0.689 44.490 45.100 0.133 0.000 0.811 69 G HN 0.406 nan 8.290 nan 0.000 0.631 70 K N -0.041 120.404 120.400 0.075 0.000 2.283 70 K HA 0.050 4.317 4.320 -0.088 0.000 0.202 70 K C 1.221 177.861 176.600 0.068 0.000 1.048 70 K CA 0.911 57.231 56.287 0.056 0.000 0.948 70 K CB -0.056 32.467 32.500 0.038 0.000 0.742 70 K HN 0.273 nan 8.250 nan 0.000 0.458 71 L N 0.628 121.900 121.223 0.083 0.000 3.186 71 L HA 0.204 4.491 4.340 -0.088 0.000 0.292 71 L C -0.495 176.429 176.870 0.090 0.000 1.303 71 L CA -0.388 54.493 54.840 0.069 0.000 0.940 71 L CB -0.728 41.345 42.059 0.024 0.000 1.358 71 L HN 0.023 nan 8.230 nan 0.000 0.581 72 F N 1.851 121.805 119.950 0.006 0.000 2.569 72 F HA 0.359 4.833 4.527 -0.088 0.000 0.395 72 F C 1.578 177.382 175.800 0.008 0.000 1.028 72 F CA 1.477 59.483 58.000 0.010 0.000 1.158 72 F CB 0.533 39.538 39.000 0.008 0.000 1.023 72 F HN 0.579 nan 8.300 nan 0.000 0.547 73 G N 5.615 114.107 108.800 -0.514 0.000 2.212 73 G HA2 -0.283 3.624 3.960 -0.088 0.000 0.266 73 G HA3 -0.283 3.624 3.960 -0.088 0.000 0.266 73 G C 0.168 174.995 174.900 -0.122 0.000 0.978 73 G CA 0.118 45.017 45.100 -0.335 0.000 0.632 73 G HN 0.600 nan 8.290 nan 0.000 0.537 74 I N 1.944 122.473 120.570 -0.068 0.000 2.471 74 I HA 0.277 4.394 4.170 -0.088 0.000 0.286 74 I C -1.916 174.169 176.117 -0.054 0.000 1.079 74 I CA -2.925 58.352 61.300 -0.039 0.000 1.398 74 I CB 0.338 38.330 38.000 -0.012 0.000 1.403 74 I HN -0.111 nan 8.210 nan 0.000 0.530 75 P HA 0.344 nan 4.420 nan 0.000 0.275 75 P C -0.596 176.677 177.300 -0.045 0.000 1.227 75 P CA -0.380 62.683 63.100 -0.062 0.000 0.781 75 P CB 0.735 32.380 31.700 -0.092 0.000 0.906 76 M N 0.607 120.188 119.600 -0.032 0.000 2.433 76 M HA 0.794 5.221 4.480 -0.088 0.000 0.290 76 M C -0.830 175.479 176.300 0.013 0.000 1.173 76 M CA -0.658 54.627 55.300 -0.023 0.000 0.905 76 M CB 2.502 35.074 32.600 -0.048 0.000 1.692 76 M HN 0.298 nan 8.290 nan 0.000 0.462 77 G N 2.684 111.481 108.800 -0.005 0.000 2.461 77 G HA2 0.732 4.639 3.960 -0.088 0.000 0.323 77 G HA3 0.732 4.639 3.960 -0.088 0.000 0.323 77 G C -1.611 173.235 174.900 -0.090 0.000 1.229 77 G CA -0.644 44.439 45.100 -0.028 0.000 0.941 77 G HN 0.602 nan 8.290 nan 0.000 0.477 78 I N 0.924 121.445 120.570 -0.083 0.000 2.436 78 I HA 0.318 4.435 4.170 -0.088 0.000 0.289 78 I C 0.352 176.416 176.117 -0.088 0.000 1.010 78 I CA -0.876 60.377 61.300 -0.077 0.000 1.098 78 I CB 2.207 40.175 38.000 -0.053 0.000 1.266 78 I HN 0.463 nan 8.210 nan 0.000 0.434 79 K N 3.667 124.019 120.400 -0.079 0.000 2.511 79 K HA -0.098 4.170 4.320 -0.088 0.000 0.280 79 K C 0.365 176.939 176.600 -0.043 0.000 1.008 79 K CA 0.247 56.495 56.287 -0.065 0.000 1.050 79 K CB 0.343 32.822 32.500 -0.035 0.000 0.889 79 K HN 0.543 nan 8.250 nan 0.000 0.484 80 D N 2.937 123.312 120.400 -0.042 0.000 2.403 80 D HA -0.061 4.527 4.640 -0.088 0.000 0.260 80 D C 0.495 176.786 176.300 -0.014 0.000 1.243 80 D CA 0.437 54.422 54.000 -0.026 0.000 0.918 80 D CB -0.084 40.700 40.800 -0.027 0.000 0.939 80 D HN 0.478 nan 8.370 nan 0.000 0.507 81 N N -0.578 118.120 118.700 -0.004 0.000 2.454 81 N HA 0.092 4.779 4.740 -0.088 0.000 0.177 81 N C -0.044 175.487 175.510 0.035 0.000 1.049 81 N CA 0.101 53.165 53.050 0.023 0.000 0.887 81 N CB 0.462 38.975 38.487 0.043 0.000 1.095 81 N HN 0.157 nan 8.380 nan 0.000 0.446 82 I N 2.010 122.584 120.570 0.007 0.000 2.312 82 I HA 0.209 4.327 4.170 -0.088 0.000 0.291 82 I C 0.228 176.317 176.117 -0.047 0.000 1.031 82 I CA -0.516 60.775 61.300 -0.015 0.000 1.293 82 I CB 1.289 39.275 38.000 -0.022 0.000 1.403 82 I HN -0.050 nan 8.210 nan 0.000 0.484 83 I N 6.341 126.857 120.570 -0.091 0.000 2.741 83 I HA -0.050 4.068 4.170 -0.088 0.000 0.288 83 I C 0.465 176.464 176.117 -0.196 0.000 1.192 83 I CA 0.664 61.859 61.300 -0.176 0.000 1.426 83 I CB 0.379 38.149 38.000 -0.383 0.000 1.367 83 I HN 0.630 nan 8.210 nan 0.000 0.563 84 T N 2.627 117.094 114.554 -0.145 0.000 2.809 84 T HA 0.230 4.527 4.350 -0.088 0.000 0.296 84 T C -0.129 174.496 174.700 -0.124 0.000 1.015 84 T CA -0.890 61.154 62.100 -0.092 0.000 0.954 84 T CB 0.629 69.479 68.868 -0.031 0.000 0.950 84 T HN 0.577 nan 8.240 nan 0.000 0.450 85 N N 2.003 120.629 118.700 -0.123 0.000 2.359 85 N HA 0.252 4.939 4.740 -0.088 0.000 0.261 85 N C 1.525 176.979 175.510 -0.093 0.000 1.267 85 N CA 1.182 54.159 53.050 -0.121 0.000 0.864 85 N CB -0.063 38.380 38.487 -0.072 0.000 1.063 85 N HN 1.101 nan 8.380 nan 0.000 0.474 86 G N 2.308 111.039 108.800 -0.115 0.000 2.184 86 G HA2 -0.277 3.631 3.960 -0.088 0.000 0.264 86 G HA3 -0.277 3.631 3.960 -0.088 0.000 0.264 86 G C -0.260 174.585 174.900 -0.091 0.000 0.975 86 G CA 0.467 45.509 45.100 -0.097 0.000 0.642 86 G HN 0.565 nan 8.290 nan 0.000 0.536 87 L N 0.836 122.002 121.223 -0.095 0.000 2.356 87 L HA 0.691 4.978 4.340 -0.088 0.000 0.277 87 L C 0.358 177.176 176.870 -0.087 0.000 0.996 87 L CA -1.163 53.635 54.840 -0.070 0.000 0.822 87 L CB 1.546 43.586 42.059 -0.032 0.000 1.256 87 L HN 0.261 nan 8.230 nan 0.000 0.413 88 E N 2.596 122.752 120.200 -0.074 0.000 2.966 88 E HA -0.047 4.250 4.350 -0.088 0.000 0.254 88 E C -0.935 175.653 176.600 -0.020 0.000 0.923 88 E CA 0.766 57.134 56.400 -0.054 0.000 0.960 88 E CB 0.328 30.007 29.700 -0.034 0.000 0.901 88 E HN 0.697 nan 8.360 nan 0.000 0.525 89 T N 3.806 118.386 114.554 0.044 0.000 2.864 89 T HA 0.161 4.458 4.350 -0.088 0.000 0.299 89 T C 0.710 175.530 174.700 0.200 0.000 1.011 89 T CA -0.400 61.762 62.100 0.103 0.000 0.975 89 T CB 1.330 70.272 68.868 0.123 0.000 0.962 89 T HN 0.601 nan 8.240 nan 0.000 0.448 90 T N -1.872 112.743 114.554 0.102 0.000 3.001 90 T HA 0.082 4.379 4.350 -0.088 0.000 0.251 90 T C 1.406 176.060 174.700 -0.075 0.000 1.040 90 T CA 0.094 62.261 62.100 0.112 0.000 0.985 90 T CB -0.485 68.548 68.868 0.275 0.000 1.011 90 T HN 0.701 nan 8.240 nan 0.000 0.509 91 C N 1.627 120.855 119.300 -0.120 0.000 4.297 91 C HA -0.020 4.387 4.460 -0.088 0.000 0.290 91 C C 1.647 176.486 174.990 -0.252 0.000 1.444 91 C CA 0.352 59.187 59.018 -0.304 0.000 1.982 91 C CB -2.852 24.414 27.740 -0.790 0.000 1.276 91 C HN 1.731 nan 8.230 nan 0.000 0.797 92 A N -0.793 122.053 122.820 0.043 0.000 2.791 92 A HA 0.014 4.281 4.320 -0.088 0.000 0.292 92 A C 0.381 177.979 177.584 0.023 0.000 1.487 92 A CA 1.477 53.672 52.037 0.264 0.000 0.760 92 A CB -1.404 17.696 19.000 0.166 0.000 1.031 92 A HN 2.092 nan 8.150 nan 0.000 0.503 93 S N -1.782 113.868 115.700 -0.084 0.000 2.570 93 S HA 0.639 5.056 4.470 -0.088 0.000 0.286 93 S C 0.832 175.214 174.600 -0.365 0.000 1.099 93 S CA 0.083 58.122 58.200 -0.269 0.000 0.913 93 S CB 1.631 64.612 63.200 -0.365 0.000 1.085 93 S HN 0.591 nan 8.310 nan 0.000 0.480 94 K N 1.953 121.885 120.400 -0.781 0.000 2.148 94 K HA -0.088 4.179 4.320 -0.088 0.000 0.204 94 K C 1.936 178.303 176.600 -0.388 0.000 1.050 94 K CA 1.456 57.178 56.287 -0.940 0.000 0.942 94 K CB -0.243 31.397 32.500 -1.434 0.000 0.724 94 K HN 0.644 nan 8.250 nan 0.000 0.446 95 M N 0.494 119.906 119.600 -0.313 0.000 2.195 95 M HA -0.122 4.305 4.480 -0.088 0.000 0.260 95 M C 0.725 177.041 176.300 0.027 0.000 1.066 95 M CA 1.507 56.721 55.300 -0.144 0.000 1.089 95 M CB 0.103 32.577 32.600 -0.209 0.000 1.377 95 M HN 0.144 nan 8.290 nan 0.000 0.411 96 L N -0.154 121.072 121.223 0.006 0.000 2.959 96 L HA 0.354 4.641 4.340 -0.088 0.000 0.259 96 L C 0.154 177.171 176.870 0.245 0.000 1.185 96 L CA 0.035 54.946 54.840 0.118 0.000 0.998 96 L CB -0.793 41.268 42.059 0.003 0.000 1.337 96 L HN 0.345 nan 8.230 nan 0.000 0.555 97 E N -0.027 120.317 120.200 0.241 0.000 2.465 97 E HA 0.283 4.580 4.350 -0.088 0.000 0.260 97 E C 1.309 178.085 176.600 0.292 0.000 0.980 97 E CA 0.927 57.545 56.400 0.363 0.000 0.927 97 E CB 0.330 30.258 29.700 0.380 0.000 0.934 97 E HN 0.413 nan 8.360 nan 0.000 0.459 98 G N 3.953 112.899 108.800 0.244 0.000 2.184 98 G HA2 -0.338 3.569 3.960 -0.088 0.000 0.264 98 G HA3 -0.338 3.569 3.960 -0.088 0.000 0.264 98 G C 0.005 175.030 174.900 0.209 0.000 0.975 98 G CA 0.175 45.387 45.100 0.187 0.000 0.642 98 G HN 0.597 nan 8.290 nan 0.000 0.536 99 F N 1.908 121.925 119.950 0.111 0.000 2.541 99 F HA 0.497 4.974 4.527 -0.083 0.000 0.378 99 F C 0.336 176.170 175.800 0.056 0.000 1.068 99 F CA -0.502 57.560 58.000 0.103 0.000 1.199 99 F CB 1.000 40.073 39.000 0.121 0.000 1.091 99 F HN 0.044 nan 8.300 nan 0.000 0.555 100 V N 8.795 128.339 119.914 -0.615 0.000 2.304 100 V HA 0.285 4.352 4.120 -0.088 0.000 0.278 100 V C -2.070 173.540 176.094 -0.807 0.000 1.018 100 V CA -1.840 60.131 62.300 -0.547 0.000 0.814 100 V CB 0.959 32.642 31.823 -0.234 0.000 1.021 100 V HN 0.671 nan 8.190 nan 0.000 0.440 101 P HA 0.142 nan 4.420 nan 0.000 0.266 101 P C 0.752 177.920 177.300 -0.220 0.000 1.193 101 P CA 0.122 62.901 63.100 -0.535 0.000 0.770 101 P CB 0.496 31.981 31.700 -0.359 0.000 0.836 102 I N -0.491 120.071 120.570 -0.013 0.000 3.974 102 I HA 0.326 4.443 4.170 -0.088 0.000 0.334 102 I C -0.419 175.806 176.117 0.179 0.000 1.437 102 I CA -0.447 60.889 61.300 0.059 0.000 1.113 102 I CB -0.270 37.779 38.000 0.081 0.000 1.063 102 I HN 0.207 nan 8.210 nan 0.000 0.400 103 Y N -0.596 119.695 120.300 -0.014 0.000 2.644 103 Y HA 0.812 5.308 4.550 -0.089 0.000 0.338 103 Y C -1.163 174.743 175.900 0.010 0.000 1.119 103 Y CA -1.714 56.402 58.100 0.026 0.000 1.060 103 Y CB 0.915 39.413 38.460 0.064 0.000 1.294 103 Y HN -0.005 nan 8.280 nan 0.000 0.472 104 E N 1.200 121.380 120.200 -0.033 0.000 2.183 104 E HA 0.514 4.811 4.350 -0.088 0.000 0.271 104 E C -0.989 175.546 176.600 -0.109 0.000 0.919 104 E CA -0.707 55.618 56.400 -0.124 0.000 0.781 104 E CB 1.637 31.371 29.700 0.056 0.000 1.140 104 E HN 0.804 nan 8.360 nan 0.000 0.402 105 S N 2.182 117.757 115.700 -0.208 0.000 2.592 105 S HA 0.129 4.546 4.470 -0.088 0.000 0.271 105 S C 0.868 175.538 174.600 0.117 0.000 1.326 105 S CA -0.154 57.986 58.200 -0.099 0.000 1.024 105 S CB 1.282 64.398 63.200 -0.139 0.000 0.921 105 S HN 0.571 nan 8.310 nan 0.000 0.527 106 T N 1.545 116.251 114.554 0.252 0.000 2.788 106 T HA -0.128 4.169 4.350 -0.088 0.000 0.268 106 T C 1.968 176.740 174.700 0.120 0.000 1.044 106 T CA 1.658 63.895 62.100 0.228 0.000 1.139 106 T CB -0.771 68.253 68.868 0.260 0.000 0.867 106 T HN 0.781 nan 8.240 nan 0.000 0.454 107 V N -0.264 119.697 119.914 0.080 0.000 2.407 107 V HA -0.125 3.942 4.120 -0.088 0.000 0.248 107 V C 2.337 178.428 176.094 -0.006 0.000 1.055 107 V CA 1.257 63.579 62.300 0.036 0.000 1.049 107 V CB -0.877 30.956 31.823 0.017 0.000 0.662 107 V HN 0.255 nan 8.190 nan 0.000 0.455 108 M N 0.355 119.943 119.600 -0.020 0.000 2.132 108 M HA -0.054 4.373 4.480 -0.088 0.000 0.263 108 M C 2.219 178.519 176.300 0.001 0.000 1.065 108 M CA 2.084 57.330 55.300 -0.091 0.000 1.122 108 M CB -1.298 31.275 32.600 -0.045 0.000 1.365 108 M HN 0.531 nan 8.290 nan 0.000 0.411 109 E N 0.782 121.045 120.200 0.106 0.000 2.058 109 E HA -0.165 4.133 4.350 -0.088 0.000 0.194 109 E C 1.942 178.607 176.600 0.109 0.000 0.997 109 E CA 1.613 58.103 56.400 0.150 0.000 0.801 109 E CB 0.003 29.787 29.700 0.140 0.000 0.746 109 E HN 0.413 nan 8.360 nan 0.000 0.450 110 K N -0.358 120.083 120.400 0.069 0.000 2.097 110 K HA -0.073 4.194 4.320 -0.088 0.000 0.205 110 K C 2.218 178.836 176.600 0.029 0.000 1.050 110 K CA 1.153 57.472 56.287 0.053 0.000 0.938 110 K CB -0.139 32.392 32.500 0.050 0.000 0.718 110 K HN 0.189 nan 8.250 nan 0.000 0.442 111 L N 0.209 121.415 121.223 -0.028 0.000 2.109 111 L HA -0.152 4.135 4.340 -0.088 0.000 0.207 111 L C 2.392 179.220 176.870 -0.070 0.000 1.086 111 L CA 0.914 55.706 54.840 -0.080 0.000 0.760 111 L CB -0.468 41.490 42.059 -0.168 0.000 0.910 111 L HN 0.285 nan 8.230 nan 0.000 0.437 112 H N -0.035 119.043 119.070 0.013 0.000 2.423 112 H HA -0.136 4.367 4.556 -0.088 0.000 0.297 112 H C 2.146 177.483 175.328 0.014 0.000 1.075 112 H CA 1.083 57.134 56.048 0.005 0.000 1.342 112 H CB 0.100 29.865 29.762 0.005 0.000 1.395 112 H HN 0.249 nan 8.280 nan 0.000 0.530 113 K N 0.999 121.484 120.400 0.142 0.000 2.148 113 K HA -0.108 4.159 4.320 -0.088 0.000 0.204 113 K C 1.124 177.776 176.600 0.086 0.000 1.050 113 K CA 0.893 57.239 56.287 0.099 0.000 0.942 113 K CB 0.347 32.894 32.500 0.079 0.000 0.724 113 K HN 0.150 nan 8.250 nan 0.000 0.446 114 E N 1.077 121.321 120.200 0.073 0.000 2.511 114 E HA -0.047 4.250 4.350 -0.088 0.000 0.196 114 E C -0.136 176.516 176.600 0.087 0.000 1.066 114 E CA 0.096 56.540 56.400 0.074 0.000 0.871 114 E CB -0.155 29.576 29.700 0.052 0.000 0.863 114 E HN 0.279 nan 8.360 nan 0.000 0.520 115 N N -0.182 118.560 118.700 0.070 0.000 2.780 115 N HA -0.168 4.519 4.740 -0.088 0.000 0.248 115 N C -0.288 175.182 175.510 -0.067 0.000 1.102 115 N CA 0.908 53.964 53.050 0.010 0.000 0.697 115 N CB -1.494 37.013 38.487 0.034 0.000 1.028 115 N HN 0.229 nan 8.380 nan 0.000 0.554 116 A N -0.402 122.402 122.820 -0.027 0.000 2.287 116 A HA 0.630 4.897 4.320 -0.088 0.000 0.273 116 A C 0.563 178.122 177.584 -0.041 0.000 1.091 116 A CA -0.236 51.770 52.037 -0.052 0.000 0.817 116 A CB 0.991 19.957 19.000 -0.056 0.000 1.069 116 A HN 0.069 nan 8.150 nan 0.000 0.492 117 V N 1.968 121.854 119.914 -0.047 0.000 2.357 117 V HA 0.243 4.310 4.120 -0.088 0.000 0.284 117 V C -0.284 175.816 176.094 0.010 0.000 1.018 117 V CA -0.546 61.747 62.300 -0.012 0.000 0.841 117 V CB 1.037 32.838 31.823 -0.036 0.000 0.991 117 V HN 0.761 nan 8.190 nan 0.000 0.437 118 L N 5.795 127.057 121.223 0.064 0.000 2.530 118 L HA 0.267 4.554 4.340 -0.088 0.000 0.273 118 L C 0.681 177.603 176.870 0.088 0.000 1.141 118 L CA 0.798 55.681 54.840 0.070 0.000 0.905 118 L CB 0.411 42.557 42.059 0.145 0.000 1.202 118 L HN 0.559 nan 8.230 nan 0.000 0.473 119 I N 3.854 124.468 120.570 0.073 0.000 2.731 119 I HA 0.419 4.536 4.170 -0.088 0.000 0.260 119 I C 1.209 177.414 176.117 0.148 0.000 1.138 119 I CA 0.823 62.159 61.300 0.059 0.000 1.461 119 I CB -0.516 37.403 38.000 -0.135 0.000 1.128 119 I HN 0.780 nan 8.210 nan 0.000 0.438 120 G N -0.482 108.454 108.800 0.226 0.000 2.315 120 G HA2 0.273 4.180 3.960 -0.088 0.000 0.294 120 G HA3 0.273 4.180 3.960 -0.088 0.000 0.294 120 G C -1.528 173.515 174.900 0.238 0.000 1.300 120 G CA -0.897 44.364 45.100 0.269 0.000 0.843 120 G HN -0.240 nan 8.290 nan 0.000 0.527 121 K N 0.075 120.580 120.400 0.175 0.000 2.138 121 K HA 0.695 4.962 4.320 -0.088 0.000 0.263 121 K C -0.602 175.952 176.600 -0.076 0.000 0.965 121 K CA -0.799 55.502 56.287 0.023 0.000 0.868 121 K CB 1.806 34.303 32.500 -0.005 0.000 1.083 121 K HN 0.237 nan 8.250 nan 0.000 0.443 122 L N 1.968 123.070 121.223 -0.202 0.000 2.343 122 L HA 0.312 4.599 4.340 -0.088 0.000 0.275 122 L C 0.610 177.394 176.870 -0.143 0.000 1.056 122 L CA -0.795 53.863 54.840 -0.304 0.000 0.804 122 L CB 0.654 42.491 42.059 -0.369 0.000 1.203 122 L HN 0.606 nan 8.230 nan 0.000 0.440 123 N N 2.999 121.633 118.700 -0.111 0.000 2.381 123 N HA 0.484 5.171 4.740 -0.088 0.000 0.241 123 N C -0.489 175.012 175.510 -0.016 0.000 1.279 123 N CA 0.146 53.184 53.050 -0.021 0.000 0.896 123 N CB 0.589 39.083 38.487 0.012 0.000 1.118 123 N HN 0.612 nan 8.380 nan 0.000 0.438 124 M N -1.274 118.341 119.600 0.024 0.000 2.949 124 M HA 0.440 4.867 4.480 -0.088 0.000 0.270 124 M C -1.496 174.830 176.300 0.044 0.000 1.221 124 M CA -1.035 54.279 55.300 0.023 0.000 0.818 124 M CB 1.022 33.627 32.600 0.009 0.000 1.635 124 M HN 0.126 nan 8.290 nan 0.000 0.492 125 D N 2.328 122.757 120.400 0.048 0.000 2.399 125 D HA 0.074 4.661 4.640 -0.088 0.000 0.241 125 D C -0.681 175.635 176.300 0.028 0.000 1.133 125 D CA 0.338 54.373 54.000 0.058 0.000 0.890 125 D CB 1.121 41.969 40.800 0.081 0.000 1.201 125 D HN 0.608 nan 8.370 nan 0.000 0.432 126 E N 1.326 121.544 120.200 0.030 0.000 2.480 126 E HA -0.123 4.174 4.350 -0.088 0.000 0.258 126 E C -0.182 176.430 176.600 0.020 0.000 0.984 126 E CA -0.151 56.243 56.400 -0.010 0.000 0.930 126 E CB 0.008 29.734 29.700 0.044 0.000 0.936 126 E HN 0.306 nan 8.360 nan 0.000 0.466 127 F N 2.707 122.610 119.950 -0.078 0.000 3.100 127 F HA -0.353 4.131 4.527 -0.072 0.000 0.284 127 F C 1.038 176.693 175.800 -0.242 0.000 0.875 127 F CA 1.112 59.021 58.000 -0.152 0.000 1.039 127 F CB -1.922 36.942 39.000 -0.226 0.000 1.111 127 F HN 0.740 nan 8.300 nan 0.000 0.575 128 A N -1.496 121.314 122.820 -0.016 0.000 2.847 128 A HA -0.278 3.989 4.320 -0.088 0.000 0.263 128 A C 0.650 178.214 177.584 -0.035 0.000 1.391 128 A CA 1.483 53.535 52.037 0.026 0.000 0.866 128 A CB -1.898 17.211 19.000 0.181 0.000 1.057 128 A HN 0.491 nan 8.150 nan 0.000 0.673 129 M N -0.176 119.359 119.600 -0.108 0.000 2.055 129 M HA 0.544 4.971 4.480 -0.088 0.000 0.346 129 M C 0.650 177.024 176.300 0.124 0.000 1.074 129 M CA 0.916 56.188 55.300 -0.047 0.000 1.009 129 M CB 1.332 33.824 32.600 -0.180 0.000 1.423 129 M HN 1.287 nan 8.290 nan 0.000 0.410 130 G N 0.823 109.753 108.800 0.216 0.000 2.337 130 G HA2 0.390 4.297 3.960 -0.088 0.000 0.298 130 G HA3 0.390 4.297 3.960 -0.088 0.000 0.298 130 G C -0.579 174.463 174.900 0.235 0.000 1.335 130 G CA -0.314 44.931 45.100 0.241 0.000 0.875 130 G HN 0.617 nan 8.290 nan 0.000 0.579 131 G N -1.277 107.678 108.800 0.259 0.000 4.299 131 G HA2 0.546 4.453 3.960 -0.088 0.000 0.290 131 G HA3 0.546 4.453 3.960 -0.088 0.000 0.290 131 G C 0.717 175.772 174.900 0.259 0.000 1.019 131 G CA 1.315 46.560 45.100 0.242 0.000 0.790 131 G HN 1.838 nan 8.290 nan 0.000 0.452 132 S N -2.500 113.327 115.700 0.210 0.000 2.800 132 S HA 0.142 4.560 4.470 -0.088 0.000 0.266 132 S C 1.103 175.760 174.600 0.095 0.000 1.029 132 S CA 1.161 59.447 58.200 0.144 0.000 1.302 132 S CB 0.360 63.707 63.200 0.245 0.000 1.212 132 S HN 0.380 nan 8.310 nan 0.000 0.683 133 T N 1.878 116.492 114.554 0.099 0.000 6.974 133 T HA -0.218 4.079 4.350 -0.088 0.000 0.287 133 T C 0.781 175.528 174.700 0.079 0.000 2.146 133 T CA 1.774 63.919 62.100 0.076 0.000 3.451 133 T CB -1.930 66.968 68.868 0.050 0.000 1.630 133 T HN 0.681 nan 8.240 nan 0.000 1.173 134 E N 0.625 120.883 120.200 0.096 0.000 2.333 134 E HA -0.094 4.204 4.350 -0.088 0.000 0.198 134 E C 2.210 178.857 176.600 0.077 0.000 1.007 134 E CA 1.513 57.965 56.400 0.087 0.000 0.845 134 E CB -0.163 29.602 29.700 0.108 0.000 0.766 134 E HN 0.879 nan 8.360 nan 0.000 0.507 135 T N -1.708 112.897 114.554 0.086 0.000 3.118 135 T HA -0.004 4.293 4.350 -0.088 0.000 0.260 135 T C 1.110 175.851 174.700 0.068 0.000 1.139 135 T CA 0.017 62.163 62.100 0.077 0.000 1.085 135 T CB 0.160 69.079 68.868 0.086 0.000 0.934 135 T HN -0.063 nan 8.240 nan 0.000 0.518 136 S N 0.547 116.287 115.700 0.067 0.000 2.573 136 S HA -0.040 4.377 4.470 -0.088 0.000 0.297 136 S C 0.679 175.300 174.600 0.035 0.000 1.280 136 S CA -0.544 57.700 58.200 0.074 0.000 1.061 136 S CB 0.018 63.279 63.200 0.101 0.000 0.812 136 S HN 0.485 nan 8.310 nan 0.000 0.500 137 Y N 5.547 125.732 120.300 -0.193 0.000 2.457 137 Y HA 0.079 4.577 4.550 -0.086 0.000 0.292 137 Y C 0.895 176.524 175.900 -0.452 0.000 1.125 137 Y CA 1.247 59.113 58.100 -0.389 0.000 1.254 137 Y CB -0.195 37.882 38.460 -0.638 0.000 1.012 137 Y HN 0.776 nan 8.280 nan 0.000 0.555 138 F N 0.722 120.615 119.950 -0.094 0.000 2.243 138 F HA 0.170 4.644 4.527 -0.087 0.000 0.287 138 F C 0.630 176.361 175.800 -0.116 0.000 1.067 138 F CA 0.762 58.672 58.000 -0.150 0.000 1.304 138 F CB -0.264 38.717 39.000 -0.031 0.000 1.087 138 F HN -0.214 nan 8.300 nan 0.000 0.513 139 K N -0.507 119.975 120.400 0.137 0.000 2.579 139 K HA 0.438 4.705 4.320 -0.088 0.000 0.284 139 K C -1.480 175.155 176.600 0.058 0.000 0.990 139 K CA -1.021 55.307 56.287 0.068 0.000 0.880 139 K CB 1.723 34.269 32.500 0.077 0.000 1.488 139 K HN -0.204 nan 8.250 nan 0.000 0.425 140 K N 1.724 122.146 120.400 0.038 0.000 2.292 140 K HA 0.216 4.483 4.320 -0.088 0.000 0.270 140 K C -0.805 175.816 176.600 0.034 0.000 1.062 140 K CA -0.514 55.797 56.287 0.039 0.000 0.916 140 K CB 1.513 34.034 32.500 0.035 0.000 1.166 140 K HN 0.489 nan 8.250 nan 0.000 0.458 141 T N 1.813 116.389 114.554 0.036 0.000 2.926 141 T HA 0.128 4.425 4.350 -0.088 0.000 0.307 141 T C 0.327 175.045 174.700 0.031 0.000 1.059 141 T CA -0.584 61.533 62.100 0.028 0.000 1.122 141 T CB 0.623 69.504 68.868 0.022 0.000 0.972 141 T HN 0.390 nan 8.240 nan 0.000 0.545 142 V N 0.855 120.786 119.914 0.028 0.000 2.919 142 V HA 0.623 4.690 4.120 -0.088 0.000 0.316 142 V C 0.032 176.181 176.094 0.092 0.000 1.077 142 V CA -1.390 60.940 62.300 0.050 0.000 0.977 142 V CB 1.967 33.812 31.823 0.037 0.000 1.039 142 V HN 0.730 nan 8.190 nan 0.000 0.441 143 N N 2.776 121.554 118.700 0.129 0.000 2.442 143 N HA 0.319 5.006 4.740 -0.088 0.000 0.265 143 N C -1.903 173.779 175.510 0.287 0.000 1.138 143 N CA -1.563 51.601 53.050 0.189 0.000 0.956 143 N CB 1.685 40.262 38.487 0.150 0.000 1.067 143 N HN 0.485 nan 8.380 nan 0.000 0.474 144 P HA -0.033 nan 4.420 nan 0.000 0.222 144 P C 0.585 177.954 177.300 0.115 0.000 1.147 144 P CA 1.060 64.304 63.100 0.241 0.000 0.790 144 P CB 0.058 31.849 31.700 0.151 0.000 0.780 145 F N -1.315 118.699 119.950 0.106 0.000 2.615 145 F HA 0.116 4.590 4.527 -0.088 0.000 0.297 145 F C 0.688 176.469 175.800 -0.032 0.000 1.124 145 F CA 0.791 58.813 58.000 0.036 0.000 1.451 145 F CB 0.141 39.165 39.000 0.040 0.000 1.103 145 F HN -0.129 nan 8.300 nan 0.000 0.569 146 D N -1.730 118.752 120.400 0.138 0.000 2.300 146 D HA 0.040 4.627 4.640 -0.088 0.000 0.218 146 D C 0.133 176.496 176.300 0.104 0.000 1.326 146 D CA -0.296 53.718 54.000 0.023 0.000 0.942 146 D CB -0.209 40.618 40.800 0.045 0.000 1.495 146 D HN 0.244 nan 8.370 nan 0.000 0.545 147 H N 1.509 120.608 119.070 0.047 0.000 2.557 147 H HA -0.031 4.472 4.556 -0.088 0.000 0.287 147 H C 1.149 176.495 175.328 0.031 0.000 1.043 147 H CA 0.755 56.826 56.048 0.038 0.000 1.226 147 H CB 0.810 30.590 29.762 0.031 0.000 1.361 147 H HN 0.175 nan 8.280 nan 0.000 0.592 148 K N 0.340 120.816 120.400 0.127 0.000 2.361 148 K HA 0.228 4.495 4.320 -0.088 0.000 0.194 148 K C 0.592 177.224 176.600 0.054 0.000 1.032 148 K CA -0.023 56.312 56.287 0.079 0.000 1.048 148 K CB 0.913 33.446 32.500 0.055 0.000 0.842 148 K HN 0.083 nan 8.250 nan 0.000 0.526 149 A N 1.623 124.468 122.820 0.043 0.000 2.303 149 A HA 0.409 4.676 4.320 -0.088 0.000 0.317 149 A C 0.289 177.848 177.584 -0.042 0.000 1.149 149 A CA -0.728 51.296 52.037 -0.023 0.000 0.822 149 A CB 0.642 19.612 19.000 -0.051 0.000 1.131 149 A HN 0.043 nan 8.150 nan 0.000 0.493 150 V N -0.228 119.590 119.914 -0.160 0.000 3.051 150 V HA 0.357 4.425 4.120 -0.088 0.000 0.306 150 V C -1.791 174.269 176.094 -0.056 0.000 1.083 150 V CA -0.820 61.396 62.300 -0.140 0.000 1.104 150 V CB 0.691 32.325 31.823 -0.317 0.000 1.027 150 V HN 0.759 nan 8.190 nan 0.000 0.483 151 P HA 0.310 nan 4.420 nan 0.000 0.261 151 P C 0.682 178.053 177.300 0.118 0.000 1.268 151 P CA 1.168 64.322 63.100 0.090 0.000 0.833 151 P CB 0.253 31.993 31.700 0.066 0.000 1.231 152 G N -1.017 107.851 108.800 0.114 0.000 2.631 152 G HA2 0.283 4.190 3.960 -0.088 0.000 0.504 152 G HA3 0.283 4.190 3.960 -0.088 0.000 0.504 152 G C -0.605 174.286 174.900 -0.014 0.000 1.306 152 G CA -0.638 44.460 45.100 -0.004 0.000 0.897 152 G HN 0.521 nan 8.290 nan 0.000 0.520 153 G N -2.198 106.576 108.800 -0.044 0.000 2.646 153 G HA2 0.746 4.653 3.960 -0.088 0.000 0.291 153 G HA3 0.746 4.653 3.960 -0.088 0.000 0.291 153 G C 0.713 175.624 174.900 0.018 0.000 1.445 153 G CA 0.809 45.924 45.100 0.024 0.000 0.814 153 G HN 2.048 nan 8.290 nan 0.000 0.495 154 S N -1.113 114.622 115.700 0.058 0.000 2.528 154 S HA 0.065 4.482 4.470 -0.088 0.000 0.219 154 S C 1.274 175.896 174.600 0.036 0.000 0.985 154 S CA 0.830 59.072 58.200 0.070 0.000 0.914 154 S CB 0.231 63.497 63.200 0.109 0.000 0.776 154 S HN 0.408 nan 8.310 nan 0.000 0.526 155 S N 1.919 117.627 115.700 0.013 0.000 2.994 155 S HA 0.364 4.781 4.470 -0.088 0.000 0.247 155 S C 1.593 176.180 174.600 -0.022 0.000 1.323 155 S CA -0.038 58.157 58.200 -0.009 0.000 1.246 155 S CB -0.186 63.004 63.200 -0.016 0.000 0.994 155 S HN 0.678 nan 8.310 nan 0.000 0.484 156 G N 2.183 110.977 108.800 -0.009 0.000 2.440 156 G HA2 -0.140 3.767 3.960 -0.088 0.000 0.218 156 G HA3 -0.140 3.767 3.960 -0.088 0.000 0.218 156 G C 1.393 176.280 174.900 -0.022 0.000 1.154 156 G CA 0.706 45.803 45.100 -0.004 0.000 0.767 156 G HN 0.602 nan 8.290 nan 0.000 0.552 157 G N 0.510 109.280 108.800 -0.050 0.000 2.422 157 G HA2 -0.118 3.789 3.960 -0.088 0.000 0.218 157 G HA3 -0.118 3.789 3.960 -0.088 0.000 0.218 157 G C 2.116 176.921 174.900 -0.158 0.000 1.146 157 G CA 1.387 46.421 45.100 -0.111 0.000 0.769 157 G HN 0.423 nan 8.290 nan 0.000 0.547 158 S N 0.989 116.614 115.700 -0.126 0.000 2.368 158 S HA -0.000 4.417 4.470 -0.088 0.000 0.225 158 S C 2.736 177.287 174.600 -0.080 0.000 1.030 158 S CA 1.218 59.344 58.200 -0.124 0.000 0.999 158 S CB -0.284 62.866 63.200 -0.083 0.000 0.844 158 S HN 0.575 nan 8.310 nan 0.000 0.459 159 A N 1.372 124.168 122.820 -0.040 0.000 1.898 159 A HA 0.329 4.596 4.320 -0.088 0.000 0.214 159 A C 2.334 179.934 177.584 0.026 0.000 1.183 159 A CA 1.358 53.396 52.037 0.002 0.000 0.622 159 A CB -0.998 18.016 19.000 0.023 0.000 0.824 159 A HN 0.483 nan 8.150 nan 0.000 0.444 160 A N 0.090 122.922 122.820 0.021 0.000 1.902 160 A HA 0.178 4.445 4.320 -0.088 0.000 0.217 160 A C 2.496 180.094 177.584 0.022 0.000 1.181 160 A CA 2.010 54.076 52.037 0.050 0.000 0.623 160 A CB -1.046 17.978 19.000 0.040 0.000 0.818 160 A HN 1.034 nan 8.150 nan 0.000 0.443 161 A N -0.609 122.183 122.820 -0.046 0.000 1.940 161 A HA -0.037 4.230 4.320 -0.088 0.000 0.219 161 A C 2.226 179.799 177.584 -0.018 0.000 1.176 161 A CA 1.946 53.958 52.037 -0.042 0.000 0.631 161 A CB -0.854 18.013 19.000 -0.222 0.000 0.814 161 A HN 0.401 nan 8.150 nan 0.000 0.446 162 V N -0.546 119.341 119.914 -0.044 0.000 2.379 162 V HA -0.144 3.923 4.120 -0.088 0.000 0.245 162 V C 2.993 179.027 176.094 -0.100 0.000 1.044 162 V CA 1.719 63.978 62.300 -0.069 0.000 1.036 162 V CB -1.001 30.780 31.823 -0.070 0.000 0.664 162 V HN 0.602 nan 8.190 nan 0.000 0.453 163 A N -0.056 122.750 122.820 -0.023 0.000 1.969 163 A HA 0.066 4.333 4.320 -0.088 0.000 0.218 163 A C 2.116 179.755 177.584 0.093 0.000 1.169 163 A CA 1.568 53.630 52.037 0.042 0.000 0.635 163 A CB -0.452 18.716 19.000 0.281 0.000 0.810 163 A HN 0.567 nan 8.150 nan 0.000 0.445 164 A N -1.089 121.783 122.820 0.085 0.000 2.302 164 A HA 0.445 4.712 4.320 -0.088 0.000 0.219 164 A C 1.460 179.099 177.584 0.092 0.000 1.243 164 A CA 0.796 52.900 52.037 0.112 0.000 0.856 164 A CB -1.227 17.825 19.000 0.086 0.000 0.893 164 A HN 1.817 nan 8.150 nan 0.000 0.491 165 G N -0.456 108.373 108.800 0.049 0.000 2.350 165 G HA2 -0.237 3.670 3.960 -0.088 0.000 0.298 165 G HA3 -0.237 3.670 3.960 -0.088 0.000 0.298 165 G C 0.492 175.268 174.900 -0.207 0.000 1.037 165 G CA 0.618 45.642 45.100 -0.127 0.000 1.074 165 G HN 0.496 nan 8.290 nan 0.000 0.511 166 L N -1.522 119.656 121.223 -0.076 0.000 2.470 166 L HA 0.356 4.643 4.340 -0.088 0.000 0.219 166 L C 1.072 177.915 176.870 -0.044 0.000 1.071 166 L CA 0.960 55.777 54.840 -0.039 0.000 0.850 166 L CB 0.314 42.473 42.059 0.167 0.000 1.040 166 L HN 0.522 nan 8.230 nan 0.000 0.475 167 V N -5.361 114.536 119.914 -0.028 0.000 3.120 167 V HA 0.374 4.441 4.120 -0.088 0.000 0.303 167 V C -2.550 173.511 176.094 -0.055 0.000 1.238 167 V CA -1.220 61.057 62.300 -0.037 0.000 1.008 167 V CB 1.828 33.663 31.823 0.020 0.000 1.064 167 V HN -0.190 nan 8.190 nan 0.000 0.434 168 P HA 0.271 nan 4.420 nan 0.000 0.255 168 P C -0.169 177.105 177.300 -0.043 0.000 1.248 168 P CA 0.272 63.342 63.100 -0.051 0.000 0.807 168 P CB 0.604 32.280 31.700 -0.040 0.000 1.150 169 L N -0.825 120.374 121.223 -0.040 0.000 2.592 169 L HA 0.538 4.826 4.340 -0.088 0.000 0.258 169 L C -1.757 175.088 176.870 -0.042 0.000 0.926 169 L CA -0.491 54.329 54.840 -0.034 0.000 0.885 169 L CB 2.113 44.156 42.059 -0.026 0.000 1.380 169 L HN -0.125 nan 8.230 nan 0.000 0.415 170 S N 3.529 119.202 115.700 -0.044 0.000 2.618 170 S HA 0.828 5.245 4.470 -0.088 0.000 0.277 170 S C -1.684 172.888 174.600 -0.048 0.000 1.138 170 S CA -0.830 57.333 58.200 -0.063 0.000 0.844 170 S CB 2.186 65.329 63.200 -0.095 0.000 1.127 170 S HN 0.546 nan 8.310 nan 0.000 0.474 171 L N 1.228 122.418 121.223 -0.055 0.000 2.329 171 L HA 0.898 5.185 4.340 -0.088 0.000 0.279 171 L C 0.540 177.387 176.870 -0.038 0.000 1.014 171 L CA 0.314 55.131 54.840 -0.037 0.000 0.814 171 L CB 1.490 43.527 42.059 -0.036 0.000 1.257 171 L HN 1.175 nan 8.230 nan 0.000 0.424 172 G N 0.606 109.393 108.800 -0.022 0.000 3.015 172 G HA2 0.747 4.654 3.960 -0.088 0.000 0.281 172 G HA3 0.747 4.654 3.960 -0.088 0.000 0.281 172 G C -1.485 173.419 174.900 0.006 0.000 1.386 172 G CA -0.274 44.818 45.100 -0.014 0.000 0.959 172 G HN 0.649 nan 8.290 nan 0.000 0.522 173 S N -0.886 114.828 115.700 0.023 0.000 2.570 173 S HA 0.705 5.122 4.470 -0.088 0.000 0.286 173 S C -1.855 172.772 174.600 0.044 0.000 1.099 173 S CA -0.746 57.481 58.200 0.045 0.000 0.913 173 S CB 2.720 65.970 63.200 0.084 0.000 1.085 173 S HN 0.551 nan 8.310 nan 0.000 0.480 174 D N 0.710 121.130 120.400 0.033 0.000 2.575 174 D HA 0.413 5.001 4.640 -0.088 0.000 0.250 174 D C -0.039 176.257 176.300 -0.006 0.000 1.279 174 D CA -0.314 53.687 54.000 0.002 0.000 0.925 174 D CB 2.190 42.972 40.800 -0.030 0.000 1.261 174 D HN 0.582 nan 8.370 nan 0.000 0.567 175 T N 1.183 115.719 114.554 -0.030 0.000 3.038 175 T HA 0.235 4.532 4.350 -0.088 0.000 0.244 175 T C 1.234 175.845 174.700 -0.149 0.000 1.016 175 T CA 0.458 62.489 62.100 -0.115 0.000 1.098 175 T CB 0.740 69.396 68.868 -0.354 0.000 0.954 175 T HN 0.475 nan 8.240 nan 0.000 0.469 176 G N -0.390 108.250 108.800 -0.267 0.000 4.213 176 G HA2 0.480 4.387 3.960 -0.088 0.000 0.274 176 G HA3 0.480 4.387 3.960 -0.088 0.000 0.274 176 G C 0.740 175.377 174.900 -0.437 0.000 1.033 176 G CA 0.160 44.842 45.100 -0.697 0.000 0.822 176 G HN 0.654 nan 8.290 nan 0.000 0.432 177 G N -0.083 108.579 108.800 -0.230 0.000 2.200 177 G HA2 -0.167 3.740 3.960 -0.088 0.000 0.145 177 G HA3 -0.167 3.740 3.960 -0.088 0.000 0.145 177 G C 0.954 175.784 174.900 -0.118 0.000 1.021 177 G CA 0.409 45.405 45.100 -0.172 0.000 0.720 177 G HN 0.326 nan 8.290 nan 0.000 0.494 178 S N -0.207 115.453 115.700 -0.068 0.000 2.595 178 S HA 0.227 4.645 4.470 -0.088 0.000 0.235 178 S C 1.952 176.529 174.600 -0.038 0.000 0.974 178 S CA 0.974 59.158 58.200 -0.028 0.000 0.942 178 S CB 0.001 63.230 63.200 0.048 0.000 0.766 178 S HN 0.567 nan 8.310 nan 0.000 0.536 179 I N -0.083 120.456 120.570 -0.052 0.000 3.366 179 I HA 0.086 4.203 4.170 -0.088 0.000 0.267 179 I C 2.287 178.369 176.117 -0.059 0.000 1.149 179 I CA 0.122 61.396 61.300 -0.043 0.000 1.436 179 I CB 0.046 38.027 38.000 -0.031 0.000 1.379 179 I HN 0.061 nan 8.210 nan 0.000 0.460 180 R N 0.645 121.100 120.500 -0.075 0.000 2.073 180 R HA -0.197 4.090 4.340 -0.088 0.000 0.234 180 R C 2.263 178.489 176.300 -0.124 0.000 1.134 180 R CA 1.401 57.451 56.100 -0.084 0.000 0.952 180 R CB -0.398 29.846 30.300 -0.094 0.000 0.850 180 R HN 0.350 nan 8.270 nan 0.000 0.433 181 Q N 0.613 120.303 119.800 -0.184 0.000 2.050 181 Q HA -0.099 4.188 4.340 -0.088 0.000 0.202 181 Q C -0.833 174.913 176.000 -0.423 0.000 0.980 181 Q CA 1.569 57.173 55.803 -0.332 0.000 0.840 181 Q CB -0.703 27.817 28.738 -0.364 0.000 0.898 181 Q HN 0.199 nan 8.270 nan 0.000 0.424 182 P HA -0.044 nan 4.420 nan 0.000 0.219 182 P C 0.798 178.067 177.300 -0.051 0.000 1.150 182 P CA 1.897 64.898 63.100 -0.166 0.000 0.814 182 P CB -0.264 31.384 31.700 -0.087 0.000 0.787 183 A N 0.115 122.910 122.820 -0.040 0.000 1.902 183 A HA -0.125 4.142 4.320 -0.088 0.000 0.217 183 A C 2.278 179.889 177.584 0.045 0.000 1.181 183 A CA 2.081 54.131 52.037 0.022 0.000 0.623 183 A CB -1.574 17.439 19.000 0.022 0.000 0.818 183 A HN 0.188 nan 8.150 nan 0.000 0.443 184 A N -1.162 121.661 122.820 0.005 0.000 1.855 184 A HA -0.050 4.217 4.320 -0.088 0.000 0.215 184 A C 2.113 179.787 177.584 0.149 0.000 1.191 184 A CA 1.561 53.629 52.037 0.052 0.000 0.613 184 A CB -0.823 18.192 19.000 0.024 0.000 0.829 184 A HN 0.517 nan 8.150 nan 0.000 0.442 185 Y N -0.450 119.818 120.300 -0.053 0.000 2.181 185 Y HA -0.191 4.307 4.550 -0.088 0.000 0.288 185 Y C 2.603 178.453 175.900 -0.082 0.000 1.146 185 Y CA 0.357 58.410 58.100 -0.080 0.000 1.164 185 Y CB -1.265 37.142 38.460 -0.088 0.000 0.982 185 Y HN 0.354 nan 8.280 nan 0.000 0.515 186 C N -0.482 118.914 119.300 0.160 0.000 2.613 186 C HA 0.411 4.818 4.460 -0.088 0.000 0.273 186 C C 1.801 176.899 174.990 0.181 0.000 1.304 186 C CA 0.399 59.536 59.018 0.198 0.000 1.702 186 C CB -1.219 26.659 27.740 0.230 0.000 1.792 186 C HN 0.794 nan 8.230 nan 0.000 0.588 187 G N 1.414 110.217 108.800 0.004 0.000 2.249 187 G HA2 -0.176 3.731 3.960 -0.088 0.000 0.273 187 G HA3 -0.176 3.731 3.960 -0.088 0.000 0.273 187 G C 0.071 175.163 174.900 0.321 0.000 1.036 187 G CA 0.753 45.874 45.100 0.036 0.000 0.824 187 G HN 0.923 nan 8.290 nan 0.000 0.504 188 V N -4.029 116.039 119.914 0.257 0.000 3.229 188 V HA 0.909 4.977 4.120 -0.088 0.000 0.310 188 V C 0.608 176.815 176.094 0.188 0.000 1.206 188 V CA -1.077 61.376 62.300 0.255 0.000 1.051 188 V CB 1.895 33.802 31.823 0.141 0.000 1.183 188 V HN 0.533 nan 8.190 nan 0.000 0.466 189 V N 0.816 120.833 119.914 0.172 0.000 2.439 189 V HA 0.819 4.886 4.120 -0.088 0.000 0.282 189 V C 0.660 176.821 176.094 0.111 0.000 1.039 189 V CA 0.563 62.961 62.300 0.162 0.000 0.913 189 V CB 0.681 32.627 31.823 0.205 0.000 0.983 189 V HN 1.315 nan 8.190 nan 0.000 0.460 190 G N 4.262 113.115 108.800 0.088 0.000 2.707 190 G HA2 0.634 4.541 3.960 -0.088 0.000 0.299 190 G HA3 0.634 4.541 3.960 -0.088 0.000 0.299 190 G C -1.275 173.643 174.900 0.029 0.000 1.442 190 G CA -0.667 44.462 45.100 0.048 0.000 1.009 190 G HN 0.617 nan 8.290 nan 0.000 0.515 191 M N 2.503 122.115 119.600 0.021 0.000 2.243 191 M HA 0.560 4.987 4.480 -0.088 0.000 0.324 191 M C -0.574 175.694 176.300 -0.053 0.000 1.031 191 M CA -0.833 54.447 55.300 -0.034 0.000 0.949 191 M CB 1.757 34.333 32.600 -0.041 0.000 1.615 191 M HN 0.335 nan 8.290 nan 0.000 0.430 192 K N 7.779 128.132 120.400 -0.078 0.000 2.334 192 K HA 0.523 4.791 4.320 -0.088 0.000 0.265 192 K C -2.799 173.738 176.600 -0.105 0.000 1.039 192 K CA -1.678 54.566 56.287 -0.072 0.000 0.920 192 K CB 1.045 33.504 32.500 -0.068 0.000 1.160 192 K HN 0.463 nan 8.250 nan 0.000 0.451 193 P HA 0.024 nan 4.420 nan 0.000 0.275 193 P C -0.494 176.730 177.300 -0.128 0.000 1.270 193 P CA -0.254 62.760 63.100 -0.144 0.000 0.791 193 P CB 0.321 31.944 31.700 -0.128 0.000 1.089 194 T N 0.245 114.694 114.554 -0.175 0.000 2.946 194 T HA -0.082 4.215 4.350 -0.088 0.000 0.312 194 T C 0.123 174.742 174.700 -0.135 0.000 1.066 194 T CA 0.533 62.477 62.100 -0.261 0.000 1.138 194 T CB -0.578 67.912 68.868 -0.630 0.000 1.014 194 T HN 0.250 nan 8.240 nan 0.000 0.544 195 Y N 1.941 122.128 120.300 -0.189 0.000 2.632 195 Y HA 0.330 4.827 4.550 -0.088 0.000 0.329 195 Y C 1.291 177.186 175.900 -0.009 0.000 1.174 195 Y CA 1.232 59.287 58.100 -0.075 0.000 1.469 195 Y CB -0.230 38.193 38.460 -0.061 0.000 1.242 195 Y HN 0.917 nan 8.280 nan 0.000 0.540 196 G N 4.330 112.912 108.800 -0.363 0.000 2.218 196 G HA2 -0.321 3.586 3.960 -0.088 0.000 0.216 196 G HA3 -0.321 3.586 3.960 -0.088 0.000 0.216 196 G C 1.105 176.080 174.900 0.125 0.000 0.994 196 G CA 0.378 45.430 45.100 -0.079 0.000 0.637 196 G HN 0.668 nan 8.290 nan 0.000 0.505 197 R N 0.665 121.246 120.500 0.134 0.000 2.093 197 R HA 0.361 4.648 4.340 -0.088 0.000 0.224 197 R C 0.855 177.226 176.300 0.118 0.000 1.101 197 R CA 1.843 58.074 56.100 0.217 0.000 0.979 197 R CB -0.093 30.312 30.300 0.176 0.000 0.877 197 R HN 0.480 nan 8.270 nan 0.000 0.441 198 V N 0.665 120.600 119.914 0.035 0.000 2.604 198 V HA 0.315 4.382 4.120 -0.088 0.000 0.305 198 V C -0.335 175.763 176.094 0.007 0.000 1.043 198 V CA -1.003 61.317 62.300 0.034 0.000 0.888 198 V CB 1.589 33.427 31.823 0.025 0.000 0.995 198 V HN 0.277 nan 8.190 nan 0.000 0.429 199 S N 3.601 119.329 115.700 0.047 0.000 2.558 199 S HA 0.140 4.557 4.470 -0.088 0.000 0.288 199 S C 1.033 175.682 174.600 0.083 0.000 1.318 199 S CA 0.038 58.282 58.200 0.072 0.000 1.056 199 S CB 0.252 63.528 63.200 0.127 0.000 0.853 199 S HN 0.705 nan 8.310 nan 0.000 0.505 200 R N 2.339 122.897 120.500 0.096 0.000 2.334 200 R HA 0.136 4.423 4.340 -0.088 0.000 0.216 200 R C -0.190 176.223 176.300 0.190 0.000 0.905 200 R CA -0.196 55.969 56.100 0.109 0.000 1.064 200 R CB 0.080 30.429 30.300 0.082 0.000 1.046 200 R HN 0.650 nan 8.270 nan 0.000 0.508 201 F N 1.531 121.535 119.950 0.091 0.000 2.533 201 F HA 0.205 4.679 4.527 -0.089 0.000 0.378 201 F C 1.169 177.083 175.800 0.191 0.000 1.070 201 F CA 0.941 59.027 58.000 0.144 0.000 1.172 201 F CB 0.505 39.585 39.000 0.132 0.000 1.085 201 F HN 0.319 nan 8.300 nan 0.000 0.552 202 G N 4.689 113.312 108.800 -0.295 0.000 2.179 202 G HA2 -0.228 3.679 3.960 -0.088 0.000 0.220 202 G HA3 -0.228 3.679 3.960 -0.088 0.000 0.220 202 G C -0.692 174.173 174.900 -0.059 0.000 0.990 202 G CA -0.081 44.878 45.100 -0.234 0.000 0.646 202 G HN 0.858 nan 8.290 nan 0.000 0.517 203 L N 2.283 123.523 121.223 0.029 0.000 2.262 203 L HA 0.729 5.016 4.340 -0.088 0.000 0.288 203 L C 0.589 177.538 176.870 0.132 0.000 1.035 203 L CA -0.952 53.935 54.840 0.078 0.000 0.820 203 L CB 1.565 43.681 42.059 0.094 0.000 1.204 203 L HN 0.102 nan 8.230 nan 0.000 0.424 204 V N 5.831 125.841 119.914 0.160 0.000 2.509 204 V HA 0.150 4.217 4.120 -0.088 0.000 0.297 204 V C 1.140 177.399 176.094 0.275 0.000 1.014 204 V CA 0.290 62.739 62.300 0.248 0.000 1.127 204 V CB -0.038 31.965 31.823 0.299 0.000 0.925 204 V HN 0.976 nan 8.190 nan 0.000 0.480 205 A N 5.691 128.673 122.820 0.270 0.000 2.488 205 A HA 0.414 4.681 4.320 -0.088 0.000 0.249 205 A C 0.229 178.017 177.584 0.340 0.000 1.083 205 A CA -0.034 52.164 52.037 0.268 0.000 0.768 205 A CB 0.110 19.234 19.000 0.206 0.000 1.017 205 A HN 0.769 nan 8.150 nan 0.000 0.496 206 F N 2.551 122.585 119.950 0.140 0.000 2.468 206 F HA 0.600 5.067 4.527 -0.100 0.000 0.250 206 F C 0.930 176.769 175.800 0.064 0.000 0.990 206 F CA 0.093 58.158 58.000 0.108 0.000 1.043 206 F CB -0.322 38.746 39.000 0.114 0.000 1.184 206 F HN 0.577 nan 8.300 nan 0.000 0.690 207 A N 0.273 123.176 122.820 0.138 0.000 2.360 207 A HA 0.533 4.800 4.320 -0.088 0.000 0.309 207 A C 0.787 178.399 177.584 0.046 0.000 1.311 207 A CA 0.126 52.154 52.037 -0.015 0.000 0.805 207 A CB 0.495 19.320 19.000 -0.291 0.000 1.144 207 A HN 0.374 nan 8.150 nan 0.000 0.486 208 S N 1.268 117.033 115.700 0.109 0.000 2.400 208 S HA -0.226 4.192 4.470 -0.088 0.000 0.234 208 S C 2.159 176.879 174.600 0.200 0.000 1.049 208 S CA 2.346 60.641 58.200 0.158 0.000 1.039 208 S CB -0.156 63.130 63.200 0.142 0.000 0.856 208 S HN 1.258 nan 8.310 nan 0.000 0.465 209 S N -0.363 115.374 115.700 0.062 0.000 2.593 209 S HA 0.210 4.628 4.470 -0.088 0.000 0.217 209 S C 1.176 175.615 174.600 -0.268 0.000 0.966 209 S CA 0.106 58.225 58.200 -0.135 0.000 0.914 209 S CB 0.044 63.155 63.200 -0.148 0.000 0.776 209 S HN 0.235 nan 8.310 nan 0.000 0.523 210 L N 0.829 122.038 121.223 -0.023 0.000 2.730 210 L HA 0.456 4.743 4.340 -0.088 0.000 0.236 210 L C -0.175 176.771 176.870 0.127 0.000 1.061 210 L CA 0.291 55.128 54.840 -0.004 0.000 0.898 210 L CB -0.622 41.400 42.059 -0.063 0.000 1.270 210 L HN 0.131 nan 8.230 nan 0.000 0.500 211 D N 1.187 121.675 120.400 0.148 0.000 2.449 211 D HA 0.302 4.890 4.640 -0.088 0.000 0.236 211 D C 0.131 176.519 176.300 0.146 0.000 1.149 211 D CA 0.723 54.803 54.000 0.134 0.000 0.878 211 D CB 0.727 41.618 40.800 0.152 0.000 1.198 211 D HN -0.055 nan 8.370 nan 0.000 0.446 212 Q N 0.833 120.679 119.800 0.076 0.000 2.443 212 Q HA 0.367 4.654 4.340 -0.088 0.000 0.258 212 Q C -1.464 174.547 176.000 0.018 0.000 0.967 212 Q CA -0.292 55.524 55.803 0.022 0.000 0.951 212 Q CB 1.073 29.821 28.738 0.016 0.000 1.459 212 Q HN 0.409 nan 8.270 nan 0.000 0.415 213 I N 2.225 122.801 120.570 0.010 0.000 2.581 213 I HA 0.804 4.921 4.170 -0.088 0.000 0.288 213 I C 0.710 176.827 176.117 0.000 0.000 1.047 213 I CA -0.061 61.246 61.300 0.013 0.000 1.374 213 I CB 1.383 39.393 38.000 0.018 0.000 1.423 213 I HN 0.715 nan 8.210 nan 0.000 0.549 214 G N 5.931 114.730 108.800 -0.001 0.000 2.677 214 G HA2 0.584 4.491 3.960 -0.088 0.000 0.291 214 G HA3 0.584 4.491 3.960 -0.088 0.000 0.291 214 G C -3.221 171.679 174.900 0.001 0.000 1.435 214 G CA -0.815 44.282 45.100 -0.005 0.000 0.826 214 G HN 0.318 nan 8.290 nan 0.000 0.491 215 P HA 0.686 nan 4.420 nan 0.000 0.287 215 P C -1.339 175.975 177.300 0.024 0.000 1.270 215 P CA -0.632 62.478 63.100 0.016 0.000 0.844 215 P CB 2.440 34.158 31.700 0.031 0.000 1.068 216 L N 1.777 123.007 121.223 0.011 0.000 2.386 216 L HA 0.684 4.971 4.340 -0.088 0.000 0.271 216 L C 0.671 177.548 176.870 0.011 0.000 0.993 216 L CA 0.131 54.981 54.840 0.017 0.000 0.819 216 L CB 2.096 44.154 42.059 -0.003 0.000 1.294 216 L HN 0.604 nan 8.230 nan 0.000 0.414 217 T N -1.807 112.765 114.554 0.030 0.000 2.762 217 T HA 0.469 4.766 4.350 -0.088 0.000 0.301 217 T C 0.473 175.183 174.700 0.016 0.000 1.299 217 T CA -0.885 61.222 62.100 0.012 0.000 1.005 217 T CB 1.516 70.402 68.868 0.030 0.000 1.377 217 T HN 0.441 nan 8.240 nan 0.000 0.504 218 R N 0.540 121.021 120.500 -0.031 0.000 2.310 218 R HA 0.271 4.558 4.340 -0.088 0.000 0.202 218 R C -0.143 176.261 176.300 0.172 0.000 0.933 218 R CA 0.376 56.454 56.100 -0.036 0.000 1.054 218 R CB -0.230 29.929 30.300 -0.234 0.000 0.985 218 R HN 0.786 nan 8.270 nan 0.000 0.489 219 N N -3.681 115.099 118.700 0.134 0.000 2.708 219 N HA 0.069 4.756 4.740 -0.088 0.000 0.257 219 N C 0.295 175.929 175.510 0.207 0.000 1.373 219 N CA -0.744 52.432 53.050 0.212 0.000 0.843 219 N CB 1.005 39.483 38.487 -0.015 0.000 1.503 219 N HN -0.359 nan 8.380 nan 0.000 0.504 220 V N -0.124 119.960 119.914 0.284 0.000 2.358 220 V HA -0.165 3.902 4.120 -0.088 0.000 0.246 220 V C 2.385 178.562 176.094 0.137 0.000 1.047 220 V CA 1.462 63.936 62.300 0.290 0.000 1.035 220 V CB -0.679 31.386 31.823 0.404 0.000 0.658 220 V HN 0.731 nan 8.190 nan 0.000 0.452 221 K N 0.432 120.917 120.400 0.142 0.000 2.009 221 K HA -0.221 4.046 4.320 -0.088 0.000 0.210 221 K C 1.909 178.470 176.600 -0.066 0.000 1.049 221 K CA 2.076 58.362 56.287 -0.002 0.000 0.929 221 K CB -0.791 31.733 32.500 0.040 0.000 0.714 221 K HN 0.462 nan 8.250 nan 0.000 0.440 222 D N 0.468 120.860 120.400 -0.014 0.000 2.123 222 D HA -0.173 4.414 4.640 -0.088 0.000 0.196 222 D C 1.756 178.034 176.300 -0.038 0.000 0.992 222 D CA 0.777 54.764 54.000 -0.022 0.000 0.833 222 D CB -0.436 40.361 40.800 -0.005 0.000 0.954 222 D HN 0.284 nan 8.370 nan 0.000 0.455 223 N N 0.485 119.174 118.700 -0.018 0.000 2.104 223 N HA -0.157 4.530 4.740 -0.088 0.000 0.190 223 N C 1.685 177.118 175.510 -0.127 0.000 1.024 223 N CA 1.466 54.525 53.050 0.015 0.000 0.853 223 N CB 0.010 38.601 38.487 0.174 0.000 1.008 223 N HN 0.104 nan 8.380 nan 0.000 0.424 224 A N 1.139 123.645 122.820 -0.523 0.000 1.933 224 A HA -0.058 4.210 4.320 -0.088 0.000 0.218 224 A C 2.335 179.811 177.584 -0.181 0.000 1.175 224 A CA 0.766 52.321 52.037 -0.804 0.000 0.628 224 A CB -0.510 17.837 19.000 -1.087 0.000 0.814 224 A HN 0.335 nan 8.150 nan 0.000 0.444 225 I N -0.465 120.032 120.570 -0.121 0.000 2.226 225 I HA -0.200 3.917 4.170 -0.088 0.000 0.245 225 I C 2.269 178.399 176.117 0.021 0.000 1.100 225 I CA 1.074 62.358 61.300 -0.026 0.000 1.374 225 I CB -0.265 37.718 38.000 -0.029 0.000 1.057 225 I HN 0.151 nan 8.210 nan 0.000 0.413 226 V N 0.559 120.480 119.914 0.011 0.000 2.427 226 V HA -0.247 3.820 4.120 -0.088 0.000 0.248 226 V C 2.364 178.500 176.094 0.070 0.000 1.051 226 V CA 1.356 63.675 62.300 0.032 0.000 1.048 226 V CB -0.504 31.329 31.823 0.018 0.000 0.666 226 V HN 0.338 nan 8.190 nan 0.000 0.456 227 L N 0.530 121.806 121.223 0.090 0.000 2.046 227 L HA -0.178 4.110 4.340 -0.088 0.000 0.208 227 L C 2.433 179.490 176.870 0.311 0.000 1.077 227 L CA 1.944 56.863 54.840 0.132 0.000 0.747 227 L CB -0.749 41.316 42.059 0.010 0.000 0.896 227 L HN 0.381 nan 8.230 nan 0.000 0.432 228 E N -0.588 119.849 120.200 0.395 0.000 2.160 228 E HA -0.239 4.058 4.350 -0.088 0.000 0.195 228 E C 2.079 178.776 176.600 0.162 0.000 0.991 228 E CA 1.124 57.710 56.400 0.309 0.000 0.810 228 E CB -0.294 29.486 29.700 0.134 0.000 0.742 228 E HN 0.663 nan 8.360 nan 0.000 0.466 229 A N 1.377 124.268 122.820 0.119 0.000 2.014 229 A HA -0.078 4.189 4.320 -0.088 0.000 0.218 229 A C 2.165 179.794 177.584 0.076 0.000 1.163 229 A CA 0.913 52.996 52.037 0.075 0.000 0.652 229 A CB -0.478 18.552 19.000 0.050 0.000 0.808 229 A HN 0.395 nan 8.150 nan 0.000 0.449 230 I N -4.254 116.373 120.570 0.095 0.000 4.070 230 I HA 0.234 4.351 4.170 -0.088 0.000 0.328 230 I C 0.364 176.542 176.117 0.103 0.000 1.298 230 I CA -0.155 61.193 61.300 0.080 0.000 1.173 230 I CB 0.259 38.293 38.000 0.056 0.000 1.051 230 I HN -0.042 nan 8.210 nan 0.000 0.409 231 S N 1.432 117.226 115.700 0.156 0.000 2.624 231 S HA 0.718 5.136 4.470 -0.088 0.000 0.263 231 S C 0.318 174.994 174.600 0.127 0.000 1.287 231 S CA 0.324 58.632 58.200 0.181 0.000 0.990 231 S CB 1.048 64.456 63.200 0.346 0.000 0.950 231 S HN 0.778 nan 8.310 nan 0.000 0.561 232 G N -0.411 108.457 108.800 0.112 0.000 2.453 232 G HA2 0.436 4.343 3.960 -0.088 0.000 0.665 232 G HA3 0.436 4.343 3.960 -0.088 0.000 0.665 232 G C -0.595 174.333 174.900 0.047 0.000 1.411 232 G CA -0.602 44.537 45.100 0.064 0.000 0.889 232 G HN 0.980 nan 8.290 nan 0.000 0.651 233 A N 0.485 123.317 122.820 0.021 0.000 2.520 233 A HA 0.567 4.834 4.320 -0.088 0.000 0.235 233 A C 0.310 177.903 177.584 0.016 0.000 1.065 233 A CA 1.275 53.320 52.037 0.012 0.000 0.764 233 A CB 0.756 19.751 19.000 -0.007 0.000 1.002 233 A HN 1.516 nan 8.150 nan 0.000 0.502 234 D N 0.406 120.813 120.400 0.011 0.000 2.855 234 D HA 0.315 4.902 4.640 -0.088 0.000 0.241 234 D C 0.703 176.985 176.300 -0.030 0.000 1.277 234 D CA 0.065 54.066 54.000 0.001 0.000 0.918 234 D CB 1.569 42.387 40.800 0.030 0.000 1.462 234 D HN 0.491 nan 8.370 nan 0.000 0.559 235 V N 2.018 121.900 119.914 -0.052 0.000 2.720 235 V HA -0.070 3.997 4.120 -0.088 0.000 0.256 235 V C 1.228 177.244 176.094 -0.131 0.000 1.082 235 V CA 1.171 63.428 62.300 -0.072 0.000 1.101 235 V CB -0.523 31.259 31.823 -0.068 0.000 0.693 235 V HN 0.500 nan 8.190 nan 0.000 0.479 236 N N 0.821 119.391 118.700 -0.215 0.000 2.467 236 N HA 0.012 4.699 4.740 -0.088 0.000 0.184 236 N C 0.170 175.543 175.510 -0.229 0.000 1.106 236 N CA 1.006 53.790 53.050 -0.442 0.000 0.892 236 N CB 0.053 37.927 38.487 -1.022 0.000 0.969 236 N HN 0.682 nan 8.380 nan 0.000 0.454 237 D N -0.642 119.721 120.400 -0.062 0.000 2.421 237 D HA 0.247 4.834 4.640 -0.088 0.000 0.254 237 D C 0.160 176.476 176.300 0.026 0.000 1.238 237 D CA -0.373 53.649 54.000 0.036 0.000 0.919 237 D CB 0.978 41.830 40.800 0.088 0.000 1.152 237 D HN -0.280 nan 8.370 nan 0.000 0.552 238 S N 1.297 117.017 115.700 0.034 0.000 2.469 238 S HA -0.107 4.310 4.470 -0.088 0.000 0.238 238 S C 1.692 176.328 174.600 0.060 0.000 0.998 238 S CA 1.503 59.725 58.200 0.038 0.000 0.957 238 S CB -0.063 63.162 63.200 0.041 0.000 0.764 238 S HN 0.736 nan 8.310 nan 0.000 0.514 239 T N 0.031 114.631 114.554 0.076 0.000 3.122 239 T HA 0.174 4.471 4.350 -0.088 0.000 0.250 239 T C 0.576 175.307 174.700 0.051 0.000 1.067 239 T CA -0.147 62.016 62.100 0.104 0.000 0.966 239 T CB -0.214 68.761 68.868 0.179 0.000 1.002 239 T HN 0.276 nan 8.240 nan 0.000 0.542 240 S N 1.359 117.077 115.700 0.030 0.000 2.548 240 S HA 0.671 5.089 4.470 -0.088 0.000 0.277 240 S C 0.382 175.011 174.600 0.049 0.000 1.315 240 S CA -0.795 57.418 58.200 0.022 0.000 1.050 240 S CB 0.874 64.089 63.200 0.024 0.000 0.918 240 S HN 0.613 nan 8.310 nan 0.000 0.497 241 A N 4.304 127.173 122.820 0.082 0.000 2.450 241 A HA 0.487 4.754 4.320 -0.088 0.000 0.255 241 A C -1.712 175.840 177.584 -0.054 0.000 1.096 241 A CA -1.677 50.386 52.037 0.043 0.000 0.778 241 A CB -0.285 18.771 19.000 0.094 0.000 1.031 241 A HN 0.785 nan 8.150 nan 0.000 0.494 242 P HA 0.185 nan 4.420 nan 0.000 0.220 242 P C -0.877 176.334 177.300 -0.149 0.000 1.806 242 P CA 0.146 63.196 63.100 -0.084 0.000 0.976 242 P CB -0.108 31.559 31.700 -0.055 0.000 1.952 243 V N 2.458 122.253 119.914 -0.197 0.000 2.328 243 V HA 0.113 4.180 4.120 -0.088 0.000 0.278 243 V C 1.247 177.260 176.094 -0.135 0.000 1.021 243 V CA -0.166 61.985 62.300 -0.248 0.000 0.838 243 V CB 1.478 33.019 31.823 -0.470 0.000 0.999 243 V HN 0.190 nan 8.190 nan 0.000 0.447 244 D N 2.083 122.416 120.400 -0.111 0.000 2.117 244 D HA -0.089 4.498 4.640 -0.088 0.000 0.198 244 D C 0.825 177.067 176.300 -0.096 0.000 0.982 244 D CA 1.083 55.033 54.000 -0.084 0.000 0.828 244 D CB 0.229 40.987 40.800 -0.071 0.000 0.967 244 D HN 0.646 nan 8.370 nan 0.000 0.464 245 D N 0.700 121.033 120.400 -0.111 0.000 2.342 245 D HA 0.024 4.611 4.640 -0.088 0.000 0.260 245 D C 0.563 176.719 176.300 -0.241 0.000 1.278 245 D CA -0.075 53.837 54.000 -0.147 0.000 0.910 245 D CB 0.597 41.327 40.800 -0.116 0.000 1.079 245 D HN -0.121 nan 8.370 nan 0.000 0.496 246 V N 1.054 120.764 119.914 -0.340 0.000 3.006 246 V HA 0.301 4.368 4.120 -0.088 0.000 0.357 246 V C 0.149 175.684 176.094 -0.931 0.000 1.377 246 V CA -0.851 61.064 62.300 -0.640 0.000 1.198 246 V CB 0.108 31.793 31.823 -0.230 0.000 1.216 246 V HN 0.309 nan 8.190 nan 0.000 0.520 247 D N 0.641 120.618 120.400 -0.705 0.000 2.380 247 D HA 0.436 5.023 4.640 -0.088 0.000 0.230 247 D C 0.216 176.222 176.300 -0.490 0.000 1.154 247 D CA -0.409 53.319 54.000 -0.454 0.000 0.859 247 D CB 0.752 41.417 40.800 -0.226 0.000 1.045 247 D HN 0.261 nan 8.370 nan 0.000 0.495 248 F N 0.977 120.943 119.950 0.026 0.000 2.706 248 F HA 0.109 4.583 4.527 -0.088 0.000 0.308 248 F C 2.316 178.100 175.800 -0.026 0.000 1.095 248 F CA 0.068 58.109 58.000 0.068 0.000 1.244 248 F CB 0.121 39.202 39.000 0.135 0.000 1.063 248 F HN 0.393 nan 8.300 nan 0.000 0.582 249 T N -3.714 110.863 114.554 0.039 0.000 3.037 249 T HA -0.037 4.260 4.350 -0.088 0.000 0.252 249 T C 2.159 176.834 174.700 -0.042 0.000 1.073 249 T CA 0.794 62.870 62.100 -0.040 0.000 1.091 249 T CB -0.580 68.244 68.868 -0.074 0.000 0.935 249 T HN 0.159 nan 8.240 nan 0.000 0.488 250 S N 2.025 117.708 115.700 -0.029 0.000 2.440 250 S HA -0.160 4.257 4.470 -0.088 0.000 0.240 250 S C 1.676 176.264 174.600 -0.020 0.000 1.014 250 S CA 0.973 59.154 58.200 -0.031 0.000 0.980 250 S CB -0.463 62.719 63.200 -0.031 0.000 0.775 250 S HN 0.518 nan 8.310 nan 0.000 0.499 251 E N 0.592 120.795 120.200 0.006 0.000 2.452 251 E HA 0.321 4.618 4.350 -0.088 0.000 0.197 251 E C 0.333 176.927 176.600 -0.011 0.000 1.022 251 E CA -0.139 56.271 56.400 0.016 0.000 0.890 251 E CB -0.007 29.729 29.700 0.059 0.000 0.918 251 E HN 0.634 nan 8.360 nan 0.000 0.496 252 I N 1.197 121.729 120.570 -0.063 0.000 2.581 252 I HA 0.071 4.188 4.170 -0.088 0.000 0.285 252 I C 1.347 177.278 176.117 -0.311 0.000 1.129 252 I CA 0.830 62.011 61.300 -0.199 0.000 1.397 252 I CB 0.383 38.206 38.000 -0.296 0.000 1.399 252 I HN 0.202 nan 8.210 nan 0.000 0.537 253 G N 5.277 113.916 108.800 -0.268 0.000 2.428 253 G HA2 -0.178 3.729 3.960 -0.088 0.000 0.199 253 G HA3 -0.178 3.729 3.960 -0.088 0.000 0.199 253 G C 0.280 175.201 174.900 0.035 0.000 1.005 253 G CA -0.675 44.344 45.100 -0.135 0.000 0.671 253 G HN 0.496 nan 8.290 nan 0.000 0.485 254 K N 1.841 122.255 120.400 0.023 0.000 2.295 254 K HA 0.439 4.706 4.320 -0.088 0.000 0.270 254 K C 0.471 177.117 176.600 0.077 0.000 1.011 254 K CA 0.280 56.594 56.287 0.045 0.000 0.953 254 K CB 0.699 33.218 32.500 0.031 0.000 0.956 254 K HN 0.614 nan 8.250 nan 0.000 0.477 255 D N 0.566 121.007 120.400 0.069 0.000 2.393 255 D HA 0.081 4.668 4.640 -0.088 0.000 0.246 255 D C 0.538 176.878 176.300 0.067 0.000 1.275 255 D CA -0.385 53.660 54.000 0.074 0.000 0.979 255 D CB 0.368 41.205 40.800 0.060 0.000 1.101 255 D HN 0.554 nan 8.370 nan 0.000 0.505 256 I N -4.647 115.964 120.570 0.068 0.000 3.491 256 I HA 0.289 4.406 4.170 -0.088 0.000 0.332 256 I C -0.515 175.640 176.117 0.064 0.000 1.565 256 I CA -1.041 60.298 61.300 0.065 0.000 1.050 256 I CB -0.041 38.001 38.000 0.070 0.000 1.348 256 I HN 0.004 nan 8.210 nan 0.000 0.506 257 K N 2.350 122.784 120.400 0.055 0.000 2.412 257 K HA 0.355 4.623 4.320 -0.088 0.000 0.284 257 K C 1.219 177.847 176.600 0.047 0.000 1.046 257 K CA 0.826 57.142 56.287 0.050 0.000 0.999 257 K CB 0.641 33.166 32.500 0.041 0.000 0.941 257 K HN 0.621 nan 8.250 nan 0.000 0.474 258 G N 2.337 111.167 108.800 0.050 0.000 2.179 258 G HA2 -0.270 3.637 3.960 -0.088 0.000 0.260 258 G HA3 -0.270 3.637 3.960 -0.088 0.000 0.260 258 G C -0.034 174.898 174.900 0.054 0.000 0.977 258 G CA -0.082 45.045 45.100 0.045 0.000 0.641 258 G HN 0.524 nan 8.290 nan 0.000 0.533 259 L N 1.526 122.790 121.223 0.068 0.000 2.513 259 L HA 0.442 4.729 4.340 -0.088 0.000 0.272 259 L C 0.634 177.571 176.870 0.112 0.000 1.187 259 L CA 0.324 55.215 54.840 0.084 0.000 0.895 259 L CB 0.231 42.343 42.059 0.088 0.000 1.147 259 L HN 0.193 nan 8.230 nan 0.000 0.483 260 K N 5.224 125.697 120.400 0.122 0.000 2.273 260 K HA 0.356 4.623 4.320 -0.088 0.000 0.287 260 K C -1.043 175.752 176.600 0.325 0.000 1.089 260 K CA -0.497 55.897 56.287 0.178 0.000 0.909 260 K CB 0.855 33.377 32.500 0.037 0.000 1.123 260 K HN 0.431 nan 8.250 nan 0.000 0.473 261 V N 2.667 122.768 119.914 0.312 0.000 2.394 261 V HA 0.366 4.433 4.120 -0.088 0.000 0.282 261 V C 0.084 176.273 176.094 0.158 0.000 1.031 261 V CA -0.926 61.531 62.300 0.262 0.000 0.881 261 V CB 1.367 33.321 31.823 0.218 0.000 0.982 261 V HN 0.794 nan 8.190 nan 0.000 0.451 262 A N 5.734 128.530 122.820 -0.040 0.000 2.290 262 A HA 0.722 4.989 4.320 -0.088 0.000 0.310 262 A C -0.509 176.922 177.584 -0.254 0.000 1.202 262 A CA -0.420 51.355 52.037 -0.436 0.000 0.837 262 A CB 0.653 19.190 19.000 -0.772 0.000 1.139 262 A HN 0.838 nan 8.150 nan 0.000 0.509 263 L N 5.513 126.582 121.223 -0.257 0.000 2.356 263 L HA 0.357 4.645 4.340 -0.088 0.000 0.264 263 L C -2.324 174.395 176.870 -0.252 0.000 1.029 263 L CA -2.278 52.451 54.840 -0.185 0.000 0.897 263 L CB 1.906 43.901 42.059 -0.106 0.000 1.256 263 L HN 0.483 nan 8.230 nan 0.000 0.444 264 P HA 0.058 nan 4.420 nan 0.000 0.271 264 P C 0.113 177.243 177.300 -0.284 0.000 1.226 264 P CA -0.264 62.563 63.100 -0.455 0.000 0.765 264 P CB 0.662 31.831 31.700 -0.885 0.000 0.835 265 K N 2.879 123.153 120.400 -0.210 0.000 2.211 265 K HA -0.185 4.082 4.320 -0.088 0.000 0.204 265 K C 0.838 177.387 176.600 -0.084 0.000 1.047 265 K CA 1.593 57.806 56.287 -0.122 0.000 0.935 265 K CB -0.329 32.106 32.500 -0.107 0.000 0.728 265 K HN 0.216 nan 8.250 nan 0.000 0.452 266 E N 0.203 120.336 120.200 -0.112 0.000 2.274 266 E HA -0.096 4.201 4.350 -0.088 0.000 0.194 266 E C 0.949 177.651 176.600 0.170 0.000 0.996 266 E CA 0.672 57.062 56.400 -0.016 0.000 0.840 266 E CB -0.106 29.562 29.700 -0.052 0.000 0.772 266 E HN 0.364 nan 8.360 nan 0.000 0.491 267 Y N -0.317 119.921 120.300 -0.104 0.000 2.578 267 Y HA 0.158 4.655 4.550 -0.088 0.000 0.297 267 Y C 0.849 176.698 175.900 -0.084 0.000 1.176 267 Y CA 0.213 58.258 58.100 -0.092 0.000 1.315 267 Y CB 0.051 38.452 38.460 -0.099 0.000 1.031 267 Y HN 0.023 nan 8.280 nan 0.000 0.524 268 L N -1.145 120.121 121.223 0.072 0.000 3.289 268 L HA 0.356 4.644 4.340 -0.088 0.000 0.291 268 L C 1.269 178.135 176.870 -0.006 0.000 1.279 268 L CA -0.367 54.480 54.840 0.011 0.000 1.025 268 L CB 0.070 42.124 42.059 -0.008 0.000 1.413 268 L HN 0.040 nan 8.230 nan 0.000 0.593 269 G N -0.110 108.690 108.800 -0.001 0.000 2.590 269 G HA2 0.008 3.915 3.960 -0.088 0.000 0.276 269 G HA3 0.008 3.915 3.960 -0.088 0.000 0.276 269 G C 0.596 175.482 174.900 -0.024 0.000 1.337 269 G CA -0.226 44.864 45.100 -0.018 0.000 1.030 269 G HN 0.329 nan 8.290 nan 0.000 0.534 270 E N -0.435 119.748 120.200 -0.029 0.000 2.268 270 E HA -0.045 4.253 4.350 -0.088 0.000 0.195 270 E C 2.429 179.013 176.600 -0.028 0.000 0.995 270 E CA 0.605 56.988 56.400 -0.028 0.000 0.836 270 E CB -0.047 29.634 29.700 -0.031 0.000 0.763 270 E HN 0.503 nan 8.360 nan 0.000 0.491 271 G N 0.999 109.782 108.800 -0.028 0.000 2.650 271 G HA2 -0.055 3.852 3.960 -0.088 0.000 0.214 271 G HA3 -0.055 3.852 3.960 -0.088 0.000 0.214 271 G C 0.703 175.590 174.900 -0.022 0.000 1.136 271 G CA -0.031 45.053 45.100 -0.026 0.000 0.789 271 G HN -0.009 nan 8.290 nan 0.000 0.536 272 V N 1.552 121.452 119.914 -0.024 0.000 2.461 272 V HA 0.587 4.654 4.120 -0.088 0.000 0.275 272 V C 0.846 176.926 176.094 -0.022 0.000 1.047 272 V CA -1.060 61.226 62.300 -0.024 0.000 0.955 272 V CB 0.768 32.574 31.823 -0.028 0.000 0.988 272 V HN 0.384 nan 8.190 nan 0.000 0.471 273 A N 3.631 126.440 122.820 -0.019 0.000 2.466 273 A HA 0.157 4.424 4.320 -0.088 0.000 0.238 273 A C 1.184 178.753 177.584 -0.026 0.000 1.074 273 A CA -0.191 51.834 52.037 -0.021 0.000 0.774 273 A CB 0.035 19.024 19.000 -0.018 0.000 1.015 273 A HN 0.888 nan 8.150 nan 0.000 0.498 274 D N 0.753 121.138 120.400 -0.025 0.000 2.117 274 D HA -0.169 4.418 4.640 -0.088 0.000 0.197 274 D C 1.395 177.676 176.300 -0.031 0.000 0.987 274 D CA 1.965 55.949 54.000 -0.027 0.000 0.829 274 D CB -0.340 40.445 40.800 -0.024 0.000 0.961 274 D HN 0.788 nan 8.370 nan 0.000 0.460 275 D N 0.876 121.257 120.400 -0.031 0.000 2.117 275 D HA -0.130 4.457 4.640 -0.088 0.000 0.197 275 D C 2.153 178.426 176.300 -0.046 0.000 0.987 275 D CA 0.660 54.638 54.000 -0.037 0.000 0.829 275 D CB -0.803 39.976 40.800 -0.036 0.000 0.961 275 D HN 0.130 nan 8.370 nan 0.000 0.460 276 V N 0.678 120.566 119.914 -0.043 0.000 2.261 276 V HA -0.264 3.803 4.120 -0.088 0.000 0.246 276 V C 2.662 178.722 176.094 -0.056 0.000 1.047 276 V CA 2.067 64.337 62.300 -0.050 0.000 1.015 276 V CB -0.773 31.027 31.823 -0.037 0.000 0.642 276 V HN 0.233 nan 8.190 nan 0.000 0.446 277 K N 0.036 120.408 120.400 -0.046 0.000 2.044 277 K HA -0.292 3.975 4.320 -0.088 0.000 0.210 277 K C 2.280 178.852 176.600 -0.047 0.000 1.049 277 K CA 2.253 58.514 56.287 -0.044 0.000 0.927 277 K CB -0.219 32.260 32.500 -0.034 0.000 0.713 277 K HN 0.586 nan 8.250 nan 0.000 0.443 278 E N -0.318 119.855 120.200 -0.045 0.000 2.077 278 E HA -0.196 4.102 4.350 -0.088 0.000 0.193 278 E C 1.780 178.346 176.600 -0.057 0.000 0.989 278 E CA 1.020 57.394 56.400 -0.044 0.000 0.800 278 E CB -0.116 29.561 29.700 -0.039 0.000 0.746 278 E HN 0.446 nan 8.360 nan 0.000 0.452 279 A N 0.476 123.252 122.820 -0.072 0.000 1.902 279 A HA -0.125 4.142 4.320 -0.088 0.000 0.217 279 A C 2.370 179.891 177.584 -0.106 0.000 1.181 279 A CA 1.370 53.347 52.037 -0.101 0.000 0.623 279 A CB -0.557 18.373 19.000 -0.117 0.000 0.818 279 A HN 0.228 nan 8.150 nan 0.000 0.443 280 V N -0.061 119.792 119.914 -0.102 0.000 2.515 280 V HA -0.270 3.797 4.120 -0.088 0.000 0.250 280 V C 2.566 178.612 176.094 -0.079 0.000 1.058 280 V CA 2.059 64.289 62.300 -0.117 0.000 1.064 280 V CB -0.821 30.932 31.823 -0.117 0.000 0.675 280 V HN 0.631 nan 8.190 nan 0.000 0.461 281 Q N -0.076 119.690 119.800 -0.056 0.000 2.119 281 Q HA -0.172 4.115 4.340 -0.088 0.000 0.201 281 Q C 2.145 178.134 176.000 -0.018 0.000 0.972 281 Q CA 1.478 57.260 55.803 -0.034 0.000 0.847 281 Q CB -0.216 28.504 28.738 -0.030 0.000 0.903 281 Q HN 0.634 nan 8.270 nan 0.000 0.433 282 N N 0.668 119.353 118.700 -0.025 0.000 2.188 282 N HA -0.097 4.590 4.740 -0.088 0.000 0.184 282 N C 1.628 177.159 175.510 0.035 0.000 1.018 282 N CA 1.220 54.266 53.050 -0.007 0.000 0.858 282 N CB -0.263 38.205 38.487 -0.031 0.000 0.989 282 N HN 0.213 nan 8.380 nan 0.000 0.426 283 A N 0.843 123.681 122.820 0.030 0.000 1.933 283 A HA -0.069 4.199 4.320 -0.088 0.000 0.218 283 A C 2.490 180.151 177.584 0.128 0.000 1.175 283 A CA 1.113 53.228 52.037 0.129 0.000 0.628 283 A CB -0.713 18.230 19.000 -0.095 0.000 0.814 283 A HN 0.098 nan 8.150 nan 0.000 0.444 284 V N 0.281 120.221 119.914 0.044 0.000 2.343 284 V HA -0.210 3.857 4.120 -0.088 0.000 0.247 284 V C 2.562 178.705 176.094 0.081 0.000 1.051 284 V CA 2.135 64.468 62.300 0.054 0.000 1.036 284 V CB -0.645 31.187 31.823 0.015 0.000 0.654 284 V HN 0.511 nan 8.190 nan 0.000 0.451 285 E N -0.044 120.196 120.200 0.065 0.000 2.106 285 E HA -0.152 4.145 4.350 -0.088 0.000 0.192 285 E C 2.334 178.984 176.600 0.083 0.000 0.984 285 E CA 1.666 58.102 56.400 0.061 0.000 0.806 285 E CB -0.653 29.070 29.700 0.039 0.000 0.750 285 E HN 0.573 nan 8.360 nan 0.000 0.458 286 T N 1.794 116.419 114.554 0.118 0.000 2.788 286 T HA -0.069 4.229 4.350 -0.088 0.000 0.268 286 T C 2.071 176.866 174.700 0.160 0.000 1.044 286 T CA 0.680 62.857 62.100 0.128 0.000 1.139 286 T CB -0.136 68.839 68.868 0.178 0.000 0.867 286 T HN 0.090 nan 8.240 nan 0.000 0.454 287 L N 0.261 121.612 121.223 0.213 0.000 2.093 287 L HA -0.048 4.239 4.340 -0.088 0.000 0.208 287 L C 2.615 179.567 176.870 0.137 0.000 1.085 287 L CA 1.279 56.246 54.840 0.210 0.000 0.755 287 L CB -0.367 41.834 42.059 0.236 0.000 0.904 287 L HN 0.211 nan 8.230 nan 0.000 0.435 288 K N -0.094 120.371 120.400 0.109 0.000 2.097 288 K HA -0.128 4.139 4.320 -0.088 0.000 0.205 288 K C 2.266 178.906 176.600 0.068 0.000 1.050 288 K CA 1.617 57.953 56.287 0.082 0.000 0.938 288 K CB -0.180 32.360 32.500 0.066 0.000 0.718 288 K HN 0.330 nan 8.250 nan 0.000 0.442 289 S N 0.937 116.675 115.700 0.064 0.000 2.474 289 S HA -0.055 4.362 4.470 -0.088 0.000 0.235 289 S C 1.736 176.365 174.600 0.048 0.000 0.997 289 S CA 0.747 58.975 58.200 0.047 0.000 0.949 289 S CB -0.284 62.938 63.200 0.037 0.000 0.766 289 S HN 0.202 nan 8.310 nan 0.000 0.517 290 L N 0.623 121.884 121.223 0.063 0.000 2.591 290 L HA 0.352 4.639 4.340 -0.088 0.000 0.228 290 L C 1.872 178.780 176.870 0.063 0.000 1.133 290 L CA 0.435 55.312 54.840 0.062 0.000 0.880 290 L CB -0.232 41.874 42.059 0.079 0.000 1.033 290 L HN 0.606 nan 8.230 nan 0.000 0.450 291 G N -0.312 108.526 108.800 0.063 0.000 2.179 291 G HA2 -0.209 3.698 3.960 -0.088 0.000 0.220 291 G HA3 -0.209 3.698 3.960 -0.088 0.000 0.220 291 G C 0.330 175.271 174.900 0.068 0.000 0.990 291 G CA -0.131 45.005 45.100 0.059 0.000 0.646 291 G HN 0.426 nan 8.290 nan 0.000 0.517 292 A N -0.053 122.818 122.820 0.085 0.000 2.340 292 A HA 0.700 4.967 4.320 -0.088 0.000 0.268 292 A C 0.487 178.130 177.584 0.098 0.000 1.100 292 A CA 0.133 52.229 52.037 0.098 0.000 0.803 292 A CB 1.140 20.215 19.000 0.124 0.000 1.043 292 A HN 1.099 nan 8.150 nan 0.000 0.488 293 V N 3.567 123.544 119.914 0.104 0.000 2.320 293 V HA 0.231 4.299 4.120 -0.088 0.000 0.265 293 V C -0.174 176.006 176.094 0.144 0.000 1.048 293 V CA -0.228 62.136 62.300 0.106 0.000 0.865 293 V CB 0.659 32.536 31.823 0.091 0.000 1.043 293 V HN 0.552 nan 8.190 nan 0.000 0.474 294 V N 5.832 125.818 119.914 0.120 0.000 2.370 294 V HA 0.486 4.553 4.120 -0.088 0.000 0.279 294 V C 0.061 176.210 176.094 0.092 0.000 1.029 294 V CA -0.483 61.884 62.300 0.112 0.000 0.870 294 V CB 1.215 33.088 31.823 0.084 0.000 0.984 294 V HN 0.912 nan 8.190 nan 0.000 0.451 295 E N 2.752 123.007 120.200 0.092 0.000 2.317 295 E HA 0.419 4.716 4.350 -0.088 0.000 0.270 295 E C -0.877 175.676 176.600 -0.078 0.000 0.885 295 E CA -0.866 55.569 56.400 0.058 0.000 0.760 295 E CB 2.800 32.615 29.700 0.192 0.000 1.227 295 E HN 0.743 nan 8.360 nan 0.000 0.434 296 E N 1.946 122.102 120.200 -0.074 0.000 2.360 296 E HA 0.266 4.564 4.350 -0.088 0.000 0.269 296 E C -0.498 175.991 176.600 -0.185 0.000 1.022 296 E CA -0.453 55.867 56.400 -0.133 0.000 0.887 296 E CB 0.887 30.534 29.700 -0.088 0.000 0.990 296 E HN 0.370 nan 8.360 nan 0.000 0.426 297 V N 0.361 120.114 119.914 -0.268 0.000 3.105 297 V HA 0.729 4.797 4.120 -0.088 0.000 0.311 297 V C -0.671 175.266 176.094 -0.262 0.000 1.282 297 V CA -0.881 61.247 62.300 -0.286 0.000 1.065 297 V CB 1.608 33.161 31.823 -0.451 0.000 1.136 297 V HN 0.555 nan 8.190 nan 0.000 0.469 298 S N -0.143 115.404 115.700 -0.255 0.000 2.547 298 S HA 0.779 5.196 4.470 -0.088 0.000 0.281 298 S C -1.516 172.903 174.600 -0.302 0.000 1.118 298 S CA -0.387 57.665 58.200 -0.247 0.000 0.947 298 S CB 1.310 64.412 63.200 -0.163 0.000 1.053 298 S HN 0.773 nan 8.310 nan 0.000 0.482 299 L N 7.196 128.207 121.223 -0.353 0.000 2.556 299 L HA 0.470 4.757 4.340 -0.088 0.000 0.243 299 L C -1.546 175.171 176.870 -0.254 0.000 1.331 299 L CA -1.942 52.657 54.840 -0.402 0.000 0.927 299 L CB 1.284 42.970 42.059 -0.622 0.000 1.219 299 L HN 0.464 nan 8.230 nan 0.000 0.490 300 P HA -0.202 nan 4.420 nan 0.000 0.217 300 P C 0.451 177.727 177.300 -0.039 0.000 1.148 300 P CA 1.359 64.403 63.100 -0.093 0.000 0.834 300 P CB 0.358 32.026 31.700 -0.054 0.000 0.783 301 N N -1.119 117.583 118.700 0.003 0.000 2.313 301 N HA 0.028 4.715 4.740 -0.088 0.000 0.207 301 N C 1.192 176.740 175.510 0.064 0.000 1.141 301 N CA 0.305 53.462 53.050 0.178 0.000 0.830 301 N CB -0.216 38.406 38.487 0.226 0.000 1.008 301 N HN 0.147 nan 8.380 nan 0.000 0.481 302 T N 1.826 116.343 114.554 -0.061 0.000 2.684 302 T HA -0.192 4.105 4.350 -0.088 0.000 0.267 302 T C 1.931 176.577 174.700 -0.090 0.000 1.036 302 T CA 1.392 63.482 62.100 -0.018 0.000 1.148 302 T CB -0.026 68.868 68.868 0.042 0.000 0.863 302 T HN 0.537 nan 8.240 nan 0.000 0.436 303 K N 0.823 121.051 120.400 -0.286 0.000 2.286 303 K HA -0.097 4.170 4.320 -0.088 0.000 0.203 303 K C 1.192 177.557 176.600 -0.392 0.000 1.045 303 K CA 1.536 57.583 56.287 -0.400 0.000 0.935 303 K CB -0.558 31.579 32.500 -0.604 0.000 0.737 303 K HN 0.326 nan 8.250 nan 0.000 0.460 304 F N 1.106 121.073 119.950 0.028 0.000 2.765 304 F HA 0.324 4.798 4.527 -0.089 0.000 0.302 304 F C 2.275 178.113 175.800 0.063 0.000 1.111 304 F CA -0.144 57.878 58.000 0.037 0.000 1.359 304 F CB -0.215 38.795 39.000 0.016 0.000 1.097 304 F HN 0.126 nan 8.300 nan 0.000 0.577 305 G N 1.179 110.084 108.800 0.175 0.000 2.480 305 G HA2 -0.231 3.676 3.960 -0.088 0.000 0.216 305 G HA3 -0.231 3.676 3.960 -0.088 0.000 0.216 305 G C 1.808 176.828 174.900 0.199 0.000 1.200 305 G CA 1.046 46.240 45.100 0.158 0.000 0.782 305 G HN 0.326 nan 8.290 nan 0.000 0.554 306 I N 2.064 122.753 120.570 0.197 0.000 2.099 306 I HA -0.133 3.984 4.170 -0.088 0.000 0.239 306 I C 0.313 176.671 176.117 0.403 0.000 1.066 306 I CA 1.461 62.955 61.300 0.324 0.000 1.324 306 I CB -0.968 37.190 38.000 0.264 0.000 1.037 306 I HN 0.207 nan 8.210 nan 0.000 0.401 307 P HA -0.187 nan 4.420 nan 0.000 0.214 307 P C 1.771 179.205 177.300 0.224 0.000 1.163 307 P CA 2.473 65.726 63.100 0.255 0.000 0.883 307 P CB -0.214 31.616 31.700 0.216 0.000 0.788 308 S N -1.026 114.787 115.700 0.189 0.000 2.368 308 S HA -0.236 4.181 4.470 -0.088 0.000 0.225 308 S C 2.272 176.913 174.600 0.069 0.000 1.030 308 S CA 1.002 59.266 58.200 0.106 0.000 0.999 308 S CB -2.011 61.234 63.200 0.076 0.000 0.844 308 S HN 0.099 nan 8.310 nan 0.000 0.459 309 Y N 1.580 121.888 120.300 0.013 0.000 2.128 309 Y HA -0.208 4.298 4.550 -0.073 0.000 0.284 309 Y C 2.125 177.923 175.900 -0.170 0.000 1.154 309 Y CA 1.585 59.621 58.100 -0.108 0.000 1.149 309 Y CB -0.906 37.448 38.460 -0.176 0.000 0.976 309 Y HN 0.223 nan 8.280 nan 0.000 0.505 310 Y N -0.782 119.396 120.300 -0.204 0.000 2.274 310 Y HA -0.207 4.285 4.550 -0.096 0.000 0.290 310 Y C 2.536 178.324 175.900 -0.186 0.000 1.145 310 Y CA 1.678 59.611 58.100 -0.279 0.000 1.203 310 Y CB -0.548 37.837 38.460 -0.124 0.000 0.984 310 Y HN 0.043 nan 8.280 nan 0.000 0.533 311 V N -0.288 119.655 119.914 0.048 0.000 2.283 311 V HA -0.272 3.795 4.120 -0.088 0.000 0.243 311 V C 2.153 178.283 176.094 0.060 0.000 1.039 311 V CA 1.743 64.104 62.300 0.101 0.000 1.016 311 V CB -0.538 31.384 31.823 0.165 0.000 0.650 311 V HN 0.318 nan 8.190 nan 0.000 0.449 312 I N 0.522 121.077 120.570 -0.025 0.000 2.142 312 I HA -0.238 3.879 4.170 -0.088 0.000 0.240 312 I C 2.712 178.780 176.117 -0.081 0.000 1.078 312 I CA 1.636 62.947 61.300 0.018 0.000 1.343 312 I CB -0.663 37.279 38.000 -0.097 0.000 1.046 312 I HN 0.285 nan 8.210 nan 0.000 0.405 313 A N 0.152 122.743 122.820 -0.383 0.000 1.908 313 A HA -0.205 4.062 4.320 -0.088 0.000 0.218 313 A C 2.475 179.992 177.584 -0.111 0.000 1.181 313 A CA 2.320 54.097 52.037 -0.434 0.000 0.627 313 A CB -0.743 17.627 19.000 -1.050 0.000 0.818 313 A HN 0.417 nan 8.150 nan 0.000 0.445 314 S N 0.070 115.720 115.700 -0.083 0.000 2.383 314 S HA -0.098 4.319 4.470 -0.088 0.000 0.227 314 S C 2.273 176.874 174.600 0.002 0.000 1.026 314 S CA 1.319 59.536 58.200 0.028 0.000 0.981 314 S CB -0.280 62.950 63.200 0.050 0.000 0.818 314 S HN 0.642 nan 8.310 nan 0.000 0.472 315 S N 1.656 117.347 115.700 -0.015 0.000 2.356 315 S HA -0.124 4.293 4.470 -0.088 0.000 0.223 315 S C 1.881 176.416 174.600 -0.107 0.000 1.032 315 S CA 1.082 59.223 58.200 -0.099 0.000 1.005 315 S CB -0.314 62.772 63.200 -0.190 0.000 0.867 315 S HN 0.546 nan 8.310 nan 0.000 0.449 316 E N 1.131 121.310 120.200 -0.035 0.000 2.072 316 E HA -0.073 4.224 4.350 -0.088 0.000 0.191 316 E C 2.376 178.993 176.600 0.029 0.000 0.985 316 E CA 0.919 57.318 56.400 -0.002 0.000 0.801 316 E CB -0.253 29.469 29.700 0.036 0.000 0.750 316 E HN 0.499 nan 8.360 nan 0.000 0.452 317 A N 1.470 124.335 122.820 0.076 0.000 1.933 317 A HA -0.207 4.061 4.320 -0.088 0.000 0.218 317 A C 2.295 179.859 177.584 -0.032 0.000 1.175 317 A CA 1.866 53.957 52.037 0.089 0.000 0.628 317 A CB -0.661 18.433 19.000 0.156 0.000 0.814 317 A HN 0.334 nan 8.150 nan 0.000 0.444 318 S N -1.023 114.643 115.700 -0.058 0.000 2.469 318 S HA -0.091 4.326 4.470 -0.088 0.000 0.238 318 S C 1.856 176.403 174.600 -0.089 0.000 0.998 318 S CA 1.680 59.819 58.200 -0.101 0.000 0.957 318 S CB -0.340 62.797 63.200 -0.105 0.000 0.764 318 S HN 0.558 nan 8.310 nan 0.000 0.514 319 S N 1.227 116.890 115.700 -0.062 0.000 2.502 319 S HA 0.168 4.585 4.470 -0.088 0.000 0.228 319 S C 1.636 176.222 174.600 -0.023 0.000 1.061 319 S CA 0.069 58.238 58.200 -0.051 0.000 0.935 319 S CB -0.442 62.728 63.200 -0.050 0.000 0.809 319 S HN 0.528 nan 8.310 nan 0.000 0.510 320 N N 1.354 120.058 118.700 0.007 0.000 2.396 320 N HA 0.081 4.768 4.740 -0.088 0.000 0.180 320 N C 0.834 176.372 175.510 0.047 0.000 1.028 320 N CA 0.655 53.730 53.050 0.042 0.000 0.893 320 N CB -0.244 38.305 38.487 0.104 0.000 0.967 320 N HN 0.309 nan 8.380 nan 0.000 0.440 321 L N 0.129 121.366 121.223 0.023 0.000 2.607 321 L HA 0.215 4.502 4.340 -0.088 0.000 0.228 321 L C 1.655 178.630 176.870 0.175 0.000 1.123 321 L CA 0.496 55.409 54.840 0.121 0.000 0.890 321 L CB -0.126 41.810 42.059 -0.204 0.000 1.103 321 L HN -0.082 nan 8.230 nan 0.000 0.468 322 S N -0.065 115.652 115.700 0.028 0.000 2.481 322 S HA -0.105 4.312 4.470 -0.088 0.000 0.231 322 S C 1.995 176.579 174.600 -0.026 0.000 0.996 322 S CA 0.569 58.775 58.200 0.009 0.000 0.942 322 S CB -0.169 63.000 63.200 -0.053 0.000 0.768 322 S HN 0.553 nan 8.310 nan 0.000 0.520 323 R N 0.417 120.834 120.500 -0.139 0.000 2.189 323 R HA 0.023 4.310 4.340 -0.088 0.000 0.218 323 R C -0.320 175.807 176.300 -0.288 0.000 1.074 323 R CA 0.643 56.604 56.100 -0.232 0.000 0.991 323 R CB -0.623 29.490 30.300 -0.312 0.000 0.883 323 R HN 0.246 nan 8.270 nan 0.000 0.457 324 F N 3.524 123.530 119.950 0.094 0.000 2.468 324 F HA 0.101 4.570 4.527 -0.097 0.000 0.356 324 F C 0.144 175.922 175.800 -0.036 0.000 1.167 324 F CA -0.582 57.439 58.000 0.036 0.000 1.135 324 F CB 0.761 39.819 39.000 0.097 0.000 1.197 324 F HN 0.232 nan 8.300 nan 0.000 0.569 325 D N -0.610 119.790 120.400 -0.000 0.000 2.516 325 D HA 0.182 4.769 4.640 -0.088 0.000 0.241 325 D C 1.538 177.717 176.300 -0.202 0.000 1.246 325 D CA 0.293 54.286 54.000 -0.012 0.000 0.808 325 D CB 0.069 40.952 40.800 0.137 0.000 1.147 325 D HN 0.571 nan 8.370 nan 0.000 0.527 326 G N 1.035 109.712 108.800 -0.204 0.000 2.168 326 G HA2 -0.357 3.550 3.960 -0.088 0.000 0.263 326 G HA3 -0.357 3.550 3.960 -0.088 0.000 0.263 326 G C 0.938 175.708 174.900 -0.218 0.000 0.977 326 G CA 0.736 45.707 45.100 -0.215 0.000 0.659 326 G HN 0.449 nan 8.290 nan 0.000 0.533 327 I N -0.875 119.535 120.570 -0.267 0.000 2.585 327 I HA 0.077 4.194 4.170 -0.088 0.000 0.254 327 I C 2.699 178.743 176.117 -0.122 0.000 1.129 327 I CA 1.189 62.386 61.300 -0.171 0.000 1.455 327 I CB -0.149 37.737 38.000 -0.191 0.000 1.111 327 I HN 0.153 nan 8.210 nan 0.000 0.433 328 R N -0.589 119.754 120.500 -0.261 0.000 2.335 328 R HA 0.193 4.480 4.340 -0.088 0.000 0.210 328 R C -0.763 175.558 176.300 0.035 0.000 0.892 328 R CA 0.176 56.203 56.100 -0.123 0.000 1.048 328 R CB 0.612 30.857 30.300 -0.093 0.000 1.067 328 R HN 0.342 nan 8.270 nan 0.000 0.524 329 Y N -3.610 116.758 120.300 0.113 0.000 2.851 329 Y HA 0.481 4.977 4.550 -0.091 0.000 0.359 329 Y C -0.049 175.934 175.900 0.140 0.000 1.231 329 Y CA -1.319 56.885 58.100 0.174 0.000 1.106 329 Y CB 0.061 38.667 38.460 0.242 0.000 1.409 329 Y HN 0.098 nan 8.280 nan 0.000 0.454 330 G N -0.077 108.998 108.800 0.458 0.000 2.796 330 G HA2 -0.198 3.710 3.960 -0.088 0.000 0.226 330 G HA3 -0.198 3.710 3.960 -0.088 0.000 0.226 330 G C -1.051 173.984 174.900 0.224 0.000 1.381 330 G CA -0.276 45.026 45.100 0.337 0.000 0.867 330 G HN 1.578 nan 8.290 nan 0.000 0.552 331 Y N 2.136 122.474 120.300 0.062 0.000 2.721 331 Y HA 0.397 4.893 4.550 -0.090 0.000 0.329 331 Y C 0.774 176.681 175.900 0.011 0.000 1.211 331 Y CA 0.836 58.944 58.100 0.014 0.000 1.512 331 Y CB 0.326 38.739 38.460 -0.078 0.000 1.249 331 Y HN 0.748 nan 8.280 nan 0.000 0.549 332 H N 5.308 123.987 119.070 -0.651 0.000 2.589 332 H HA 0.276 4.781 4.556 -0.085 0.000 0.335 332 H C -0.803 174.062 175.328 -0.773 0.000 1.019 332 H CA -0.506 55.229 56.048 -0.521 0.000 1.213 332 H CB 1.651 31.232 29.762 -0.301 0.000 1.472 332 H HN 0.714 nan 8.280 nan 0.000 0.508 333 S N 3.607 119.057 115.700 -0.416 0.000 2.562 333 S HA 0.095 4.512 4.470 -0.088 0.000 0.281 333 S C 1.227 175.814 174.600 -0.021 0.000 1.333 333 S CA -0.400 57.659 58.200 -0.235 0.000 1.052 333 S CB 0.523 63.679 63.200 -0.073 0.000 0.884 333 S HN 0.659 nan 8.310 nan 0.000 0.506 334 K N 2.099 122.465 120.400 -0.057 0.000 2.078 334 K HA 0.049 4.317 4.320 -0.088 0.000 0.203 334 K C 1.288 177.844 176.600 -0.073 0.000 1.043 334 K CA 0.725 56.977 56.287 -0.059 0.000 0.960 334 K CB -0.423 32.042 32.500 -0.059 0.000 0.761 334 K HN 0.768 nan 8.250 nan 0.000 0.448 335 E N 1.484 121.661 120.200 -0.038 0.000 2.381 335 E HA 0.036 4.333 4.350 -0.088 0.000 0.198 335 E C -0.227 176.345 176.600 -0.047 0.000 1.204 335 E CA -0.016 56.365 56.400 -0.033 0.000 0.998 335 E CB -0.736 28.981 29.700 0.028 0.000 1.080 335 E HN 0.058 nan 8.360 nan 0.000 0.481 336 A N 0.983 123.740 122.820 -0.105 0.000 2.274 336 A HA 0.392 4.659 4.320 -0.088 0.000 0.309 336 A C 0.184 177.654 177.584 -0.190 0.000 1.226 336 A CA -0.639 51.346 52.037 -0.087 0.000 0.853 336 A CB 0.534 19.484 19.000 -0.082 0.000 1.146 336 A HN 0.223 nan 8.150 nan 0.000 0.518 337 H N 1.166 120.234 119.070 -0.004 0.000 2.426 337 H HA 0.153 4.656 4.556 -0.089 0.000 0.286 337 H C 1.097 176.420 175.328 -0.009 0.000 0.990 337 H CA 1.030 57.076 56.048 -0.004 0.000 1.237 337 H CB 0.384 30.147 29.762 0.001 0.000 1.466 337 H HN 0.626 nan 8.280 nan 0.000 0.525 338 S N 0.595 116.366 115.700 0.119 0.000 2.617 338 S HA 0.069 4.486 4.470 -0.088 0.000 0.269 338 S C 1.339 175.948 174.600 0.014 0.000 1.292 338 S CA -0.440 57.797 58.200 0.063 0.000 1.010 338 S CB 0.945 64.182 63.200 0.062 0.000 0.944 338 S HN 0.208 nan 8.310 nan 0.000 0.536 339 L N 3.340 124.571 121.223 0.013 0.000 2.072 339 L HA 0.135 4.422 4.340 -0.088 0.000 0.205 339 L C 2.341 179.236 176.870 0.042 0.000 1.079 339 L CA 2.108 56.935 54.840 -0.022 0.000 0.752 339 L CB -0.960 41.115 42.059 0.027 0.000 0.906 339 L HN 0.969 nan 8.230 nan 0.000 0.436 340 E N -0.465 119.795 120.200 0.102 0.000 2.118 340 E HA -0.267 4.030 4.350 -0.088 0.000 0.195 340 E C 1.876 178.541 176.600 0.108 0.000 0.992 340 E CA 1.557 58.043 56.400 0.143 0.000 0.804 340 E CB -0.046 29.707 29.700 0.089 0.000 0.741 340 E HN 0.667 nan 8.360 nan 0.000 0.458 341 E N 0.117 120.348 120.200 0.051 0.000 2.107 341 E HA -0.170 4.127 4.350 -0.088 0.000 0.191 341 E C 2.153 178.735 176.600 -0.031 0.000 0.982 341 E CA 0.590 57.006 56.400 0.028 0.000 0.809 341 E CB -0.067 29.653 29.700 0.033 0.000 0.756 341 E HN 0.212 nan 8.360 nan 0.000 0.459 342 L N 0.399 121.550 121.223 -0.120 0.000 2.046 342 L HA -0.201 4.086 4.340 -0.088 0.000 0.208 342 L C 1.866 178.569 176.870 -0.278 0.000 1.077 342 L CA 1.786 56.456 54.840 -0.283 0.000 0.747 342 L CB -0.618 41.181 42.059 -0.435 0.000 0.896 342 L HN 0.069 nan 8.230 nan 0.000 0.432 343 Y N 0.262 120.506 120.300 -0.095 0.000 2.109 343 Y HA -0.168 4.338 4.550 -0.074 0.000 0.285 343 Y C 2.576 178.451 175.900 -0.042 0.000 1.131 343 Y CA 1.791 59.846 58.100 -0.075 0.000 1.121 343 Y CB -0.641 37.788 38.460 -0.052 0.000 0.987 343 Y HN 0.124 nan 8.280 nan 0.000 0.495 344 K N -0.488 120.007 120.400 0.159 0.000 2.063 344 K HA -0.201 4.067 4.320 -0.088 0.000 0.208 344 K C 2.082 178.729 176.600 0.079 0.000 1.048 344 K CA 1.900 58.250 56.287 0.104 0.000 0.928 344 K CB -0.302 32.252 32.500 0.090 0.000 0.713 344 K HN 0.348 nan 8.250 nan 0.000 0.442 345 M N 0.042 119.673 119.600 0.052 0.000 2.193 345 M HA -0.091 4.336 4.480 -0.088 0.000 0.265 345 M C 2.248 178.598 176.300 0.083 0.000 1.071 345 M CA 1.216 56.551 55.300 0.058 0.000 1.140 345 M CB 0.006 32.630 32.600 0.040 0.000 1.369 345 M HN -0.012 nan 8.290 nan 0.000 0.423 346 S N 0.366 116.083 115.700 0.029 0.000 2.382 346 S HA -0.107 4.311 4.470 -0.088 0.000 0.228 346 S C 1.888 176.500 174.600 0.019 0.000 1.027 346 S CA 1.251 59.495 58.200 0.074 0.000 0.991 346 S CB -0.264 62.866 63.200 -0.118 0.000 0.823 346 S HN 0.409 nan 8.310 nan 0.000 0.469 347 R N 0.861 121.337 120.500 -0.040 0.000 2.075 347 R HA 0.117 4.404 4.340 -0.088 0.000 0.226 347 R C 2.590 178.885 176.300 -0.009 0.000 1.114 347 R CA 1.342 57.359 56.100 -0.138 0.000 0.972 347 R CB -0.389 29.975 30.300 0.106 0.000 0.869 347 R HN 0.210 nan 8.270 nan 0.000 0.437 348 S N 0.858 116.603 115.700 0.075 0.000 2.402 348 S HA -0.112 4.306 4.470 -0.088 0.000 0.229 348 S C 1.550 176.162 174.600 0.020 0.000 1.021 348 S CA 1.208 59.469 58.200 0.100 0.000 0.974 348 S CB -0.025 63.237 63.200 0.103 0.000 0.800 348 S HN 0.366 nan 8.310 nan 0.000 0.484 349 E N 0.345 120.520 120.200 -0.042 0.000 2.190 349 E HA 0.057 4.354 4.350 -0.088 0.000 0.191 349 E C 2.257 178.572 176.600 -0.475 0.000 0.978 349 E CA 0.563 56.859 56.400 -0.174 0.000 0.839 349 E CB -0.194 29.478 29.700 -0.048 0.000 0.787 349 E HN 0.515 nan 8.360 nan 0.000 0.473 350 G N 0.609 109.104 108.800 -0.510 0.000 2.494 350 G HA2 -0.069 3.838 3.960 -0.088 0.000 0.216 350 G HA3 -0.069 3.838 3.960 -0.088 0.000 0.216 350 G C 0.253 174.908 174.900 -0.409 0.000 1.140 350 G CA -0.018 44.697 45.100 -0.642 0.000 0.801 350 G HN -0.022 nan 8.290 nan 0.000 0.536 351 F N 1.109 120.973 119.950 -0.142 0.000 2.385 351 F HA 0.618 5.097 4.527 -0.081 0.000 0.336 351 F C 1.079 176.835 175.800 -0.073 0.000 1.100 351 F CA -1.459 56.495 58.000 -0.077 0.000 1.116 351 F CB 1.103 40.073 39.000 -0.049 0.000 1.166 351 F HN 0.063 nan 8.300 nan 0.000 0.511 352 G N 1.882 110.791 108.800 0.182 0.000 2.621 352 G HA2 0.156 4.063 3.960 -0.088 0.000 0.271 352 G HA3 0.156 4.063 3.960 -0.088 0.000 0.271 352 G C 0.865 175.823 174.900 0.096 0.000 1.236 352 G CA -0.446 44.711 45.100 0.096 0.000 0.958 352 G HN 0.721 nan 8.290 nan 0.000 0.512 353 K N -0.780 119.663 120.400 0.071 0.000 2.002 353 K HA -0.143 4.124 4.320 -0.088 0.000 0.209 353 K C 2.261 178.897 176.600 0.059 0.000 1.048 353 K CA 1.936 58.258 56.287 0.059 0.000 0.930 353 K CB -0.149 32.374 32.500 0.040 0.000 0.714 353 K HN 0.460 nan 8.250 nan 0.000 0.438 354 E N 0.333 120.572 120.200 0.064 0.000 2.077 354 E HA -0.146 4.151 4.350 -0.088 0.000 0.193 354 E C 1.796 178.422 176.600 0.043 0.000 0.989 354 E CA 1.454 57.901 56.400 0.078 0.000 0.800 354 E CB -0.238 29.524 29.700 0.103 0.000 0.746 354 E HN 0.178 nan 8.360 nan 0.000 0.452 355 V N 0.983 120.895 119.914 -0.004 0.000 2.282 355 V HA -0.312 3.755 4.120 -0.088 0.000 0.249 355 V C 2.250 178.250 176.094 -0.158 0.000 1.057 355 V CA 2.347 64.562 62.300 -0.141 0.000 1.032 355 V CB -0.477 31.215 31.823 -0.219 0.000 0.645 355 V HN 0.277 nan 8.190 nan 0.000 0.447 356 K N -0.587 119.792 120.400 -0.034 0.000 2.148 356 K HA -0.123 4.145 4.320 -0.088 0.000 0.204 356 K C 2.399 179.135 176.600 0.226 0.000 1.050 356 K CA 1.067 57.410 56.287 0.093 0.000 0.942 356 K CB -0.203 32.421 32.500 0.206 0.000 0.724 356 K HN 0.414 nan 8.250 nan 0.000 0.446 357 R N 0.486 121.067 120.500 0.136 0.000 2.070 357 R HA -0.052 4.236 4.340 -0.088 0.000 0.233 357 R C 2.294 178.682 176.300 0.148 0.000 1.137 357 R CA 1.113 57.297 56.100 0.139 0.000 0.945 357 R CB -0.121 30.242 30.300 0.105 0.000 0.845 357 R HN 0.068 nan 8.270 nan 0.000 0.430 358 R N 0.860 121.413 120.500 0.089 0.000 2.083 358 R HA -0.117 4.170 4.340 -0.088 0.000 0.237 358 R C 2.253 178.566 176.300 0.022 0.000 1.137 358 R CA 1.364 57.501 56.100 0.062 0.000 0.951 358 R CB -0.898 29.407 30.300 0.009 0.000 0.851 358 R HN 0.349 nan 8.270 nan 0.000 0.434 359 I N -0.219 120.324 120.570 -0.044 0.000 2.286 359 I HA -0.249 3.868 4.170 -0.088 0.000 0.248 359 I C 2.091 178.149 176.117 -0.098 0.000 1.115 359 I CA 1.215 62.442 61.300 -0.121 0.000 1.392 359 I CB -0.318 37.541 38.000 -0.235 0.000 1.065 359 I HN -0.032 nan 8.210 nan 0.000 0.418 360 F N 0.484 120.408 119.950 -0.042 0.000 2.113 360 F HA -0.196 4.305 4.527 -0.043 0.000 0.297 360 F C 2.380 178.176 175.800 -0.007 0.000 1.103 360 F CA 1.408 59.396 58.000 -0.020 0.000 1.248 360 F CB -0.356 38.626 39.000 -0.030 0.000 0.999 360 F HN -0.066 nan 8.300 nan 0.000 0.475 361 L N -0.454 120.871 121.223 0.169 0.000 1.989 361 L HA -0.184 4.103 4.340 -0.088 0.000 0.211 361 L C 2.516 179.440 176.870 0.090 0.000 1.071 361 L CA 1.942 56.834 54.840 0.087 0.000 0.749 361 L CB -1.141 40.968 42.059 0.082 0.000 0.890 361 L HN 0.289 nan 8.230 nan 0.000 0.431 362 G N -1.577 107.252 108.800 0.047 0.000 2.418 362 G HA2 -0.241 3.666 3.960 -0.088 0.000 0.217 362 G HA3 -0.241 3.666 3.960 -0.088 0.000 0.217 362 G C 1.437 176.320 174.900 -0.028 0.000 1.158 362 G CA 1.113 46.214 45.100 0.003 0.000 0.771 362 G HN 0.370 nan 8.290 nan 0.000 0.545 363 T N 0.780 115.310 114.554 -0.040 0.000 2.746 363 T HA -0.138 4.159 4.350 -0.088 0.000 0.267 363 T C 1.923 176.607 174.700 -0.025 0.000 1.039 363 T CA 1.217 63.276 62.100 -0.069 0.000 1.142 363 T CB -0.296 68.491 68.868 -0.135 0.000 0.866 363 T HN 0.260 nan 8.240 nan 0.000 0.444 364 F N 2.319 122.194 119.950 -0.126 0.000 2.102 364 F HA 0.001 4.459 4.527 -0.115 0.000 0.298 364 F C 2.469 178.143 175.800 -0.210 0.000 1.105 364 F CA 1.076 58.964 58.000 -0.187 0.000 1.239 364 F CB -0.737 38.106 39.000 -0.261 0.000 0.991 364 F HN 0.138 nan 8.300 nan 0.000 0.474 365 A N 0.328 123.191 122.820 0.072 0.000 1.978 365 A HA -0.136 4.131 4.320 -0.088 0.000 0.220 365 A C 2.136 179.701 177.584 -0.033 0.000 1.170 365 A CA 1.875 53.924 52.037 0.021 0.000 0.636 365 A CB -1.105 17.979 19.000 0.140 0.000 0.810 365 A HN 0.531 nan 8.150 nan 0.000 0.448 366 L N 0.313 121.488 121.223 -0.081 0.000 2.585 366 L HA 0.068 4.355 4.340 -0.088 0.000 0.226 366 L C 1.169 178.095 176.870 0.094 0.000 1.113 366 L CA 0.200 55.024 54.840 -0.027 0.000 0.876 366 L CB -0.065 41.915 42.059 -0.131 0.000 1.072 366 L HN 0.439 nan 8.230 nan 0.000 0.468 367 S N -1.122 114.565 115.700 -0.022 0.000 2.585 367 S HA 0.131 4.548 4.470 -0.088 0.000 0.273 367 S C 0.463 175.083 174.600 0.034 0.000 1.339 367 S CA -0.599 57.590 58.200 -0.017 0.000 1.028 367 S CB 1.361 64.508 63.200 -0.089 0.000 0.906 367 S HN 0.102 nan 8.310 nan 0.000 0.528 368 S N 1.533 117.229 115.700 -0.006 0.000 2.626 368 S HA 0.386 4.804 4.470 -0.088 0.000 0.303 368 S C 1.577 176.090 174.600 -0.146 0.000 1.256 368 S CA 0.928 59.100 58.200 -0.048 0.000 1.069 368 S CB -1.050 62.112 63.200 -0.062 0.000 0.807 368 S HN 2.129 nan 8.310 nan 0.000 0.500 369 G N 4.212 112.913 108.800 -0.164 0.000 2.268 369 G HA2 -0.278 3.629 3.960 -0.088 0.000 0.240 369 G HA3 -0.278 3.629 3.960 -0.088 0.000 0.240 369 G C 0.457 175.088 174.900 -0.449 0.000 1.010 369 G CA 0.619 45.508 45.100 -0.351 0.000 0.618 369 G HN 0.750 nan 8.290 nan 0.000 0.516 370 Y N -1.493 118.790 120.300 -0.028 0.000 2.444 370 Y HA 0.364 4.855 4.550 -0.099 0.000 0.252 370 Y C 2.144 178.147 175.900 0.171 0.000 1.091 370 Y CA 0.103 58.213 58.100 0.016 0.000 1.276 370 Y CB -0.443 37.726 38.460 -0.486 0.000 1.170 370 Y HN 0.265 nan 8.280 nan 0.000 0.517 371 Y N 1.885 122.268 120.300 0.139 0.000 2.040 371 Y HA -0.356 4.125 4.550 -0.116 0.000 0.275 371 Y C 1.897 177.923 175.900 0.211 0.000 1.171 371 Y CA 2.333 60.530 58.100 0.161 0.000 1.123 371 Y CB -0.269 38.239 38.460 0.080 0.000 0.963 371 Y HN 0.058 nan 8.280 nan 0.000 0.493 372 D N -0.281 120.342 120.400 0.372 0.000 2.117 372 D HA -0.148 4.439 4.640 -0.088 0.000 0.198 372 D C 2.230 178.598 176.300 0.113 0.000 0.982 372 D CA 1.516 55.654 54.000 0.230 0.000 0.828 372 D CB -0.641 40.270 40.800 0.185 0.000 0.967 372 D HN 0.483 nan 8.370 nan 0.000 0.464 373 A N -0.644 122.264 122.820 0.146 0.000 2.067 373 A HA -0.124 4.143 4.320 -0.088 0.000 0.219 373 A C 1.508 179.023 177.584 -0.114 0.000 1.158 373 A CA 1.055 53.109 52.037 0.028 0.000 0.661 373 A CB -0.328 18.712 19.000 0.066 0.000 0.801 373 A HN 0.217 nan 8.150 nan 0.000 0.452 374 Y N -3.504 116.850 120.300 0.091 0.000 2.488 374 Y HA 0.152 4.668 4.550 -0.057 0.000 0.262 374 Y C 2.199 178.112 175.900 0.020 0.000 1.108 374 Y CA 0.733 58.888 58.100 0.091 0.000 1.299 374 Y CB -0.956 37.611 38.460 0.178 0.000 1.231 374 Y HN 0.237 nan 8.280 nan 0.000 0.507 375 Y N 1.544 121.838 120.300 -0.009 0.000 2.070 375 Y HA -0.258 4.272 4.550 -0.034 0.000 0.279 375 Y C 2.555 178.320 175.900 -0.225 0.000 1.134 375 Y CA 2.251 60.228 58.100 -0.206 0.000 1.113 375 Y CB -0.506 37.660 38.460 -0.491 0.000 0.981 375 Y HN 0.036 nan 8.280 nan 0.000 0.487 376 K N 0.144 120.329 120.400 -0.359 0.000 2.063 376 K HA -0.288 3.979 4.320 -0.088 0.000 0.208 376 K C 2.240 178.722 176.600 -0.197 0.000 1.048 376 K CA 1.969 58.095 56.287 -0.270 0.000 0.928 376 K CB -0.248 32.247 32.500 -0.008 0.000 0.713 376 K HN 0.162 nan 8.250 nan 0.000 0.442 377 K N 0.568 120.889 120.400 -0.132 0.000 2.009 377 K HA -0.084 4.183 4.320 -0.088 0.000 0.210 377 K C 1.879 178.386 176.600 -0.154 0.000 1.049 377 K CA 2.304 58.516 56.287 -0.125 0.000 0.929 377 K CB -0.541 31.887 32.500 -0.118 0.000 0.714 377 K HN 0.039 nan 8.250 nan 0.000 0.440 378 S N 0.751 116.358 115.700 -0.156 0.000 2.399 378 S HA -0.151 4.267 4.470 -0.088 0.000 0.231 378 S C 1.849 176.336 174.600 -0.188 0.000 1.022 378 S CA 1.357 59.473 58.200 -0.141 0.000 0.983 378 S CB -0.271 62.874 63.200 -0.091 0.000 0.803 378 S HN 0.427 nan 8.310 nan 0.000 0.480 379 Q N 0.528 120.152 119.800 -0.293 0.000 2.224 379 Q HA -0.038 4.250 4.340 -0.088 0.000 0.203 379 Q C 2.008 177.909 176.000 -0.165 0.000 0.970 379 Q CA 0.905 56.541 55.803 -0.278 0.000 0.865 379 Q CB -0.084 28.423 28.738 -0.385 0.000 0.922 379 Q HN 0.496 nan 8.270 nan 0.000 0.445 380 K N -0.085 120.227 120.400 -0.147 0.000 2.062 380 K HA -0.054 4.213 4.320 -0.088 0.000 0.205 380 K C 2.053 178.591 176.600 -0.102 0.000 1.051 380 K CA 0.988 57.210 56.287 -0.108 0.000 0.941 380 K CB 0.054 32.491 32.500 -0.105 0.000 0.719 380 K HN -0.018 nan 8.250 nan 0.000 0.440 381 V N 1.773 121.613 119.914 -0.123 0.000 2.407 381 V HA -0.238 3.830 4.120 -0.088 0.000 0.248 381 V C 2.384 178.452 176.094 -0.042 0.000 1.055 381 V CA 1.542 63.773 62.300 -0.115 0.000 1.049 381 V CB -0.528 31.217 31.823 -0.131 0.000 0.662 381 V HN 0.316 nan 8.190 nan 0.000 0.455 382 R N 0.014 120.487 120.500 -0.044 0.000 2.091 382 R HA -0.175 4.113 4.340 -0.088 0.000 0.238 382 R C 2.356 178.658 176.300 0.003 0.000 1.136 382 R CA 2.135 58.228 56.100 -0.011 0.000 0.959 382 R CB -0.542 29.730 30.300 -0.047 0.000 0.856 382 R HN 0.566 nan 8.270 nan 0.000 0.437 383 T N 1.849 116.390 114.554 -0.022 0.000 2.684 383 T HA -0.141 4.156 4.350 -0.088 0.000 0.267 383 T C 1.911 176.617 174.700 0.010 0.000 1.036 383 T CA 1.391 63.487 62.100 -0.006 0.000 1.148 383 T CB -0.190 68.664 68.868 -0.023 0.000 0.863 383 T HN 0.190 nan 8.240 nan 0.000 0.436 384 L N 0.254 121.473 121.223 -0.007 0.000 2.012 384 L HA -0.076 4.211 4.340 -0.088 0.000 0.210 384 L C 2.545 179.427 176.870 0.020 0.000 1.073 384 L CA 1.361 56.200 54.840 -0.003 0.000 0.748 384 L CB -0.648 41.396 42.059 -0.025 0.000 0.891 384 L HN 0.263 nan 8.230 nan 0.000 0.431 385 I N -0.092 120.507 120.570 0.048 0.000 2.208 385 I HA -0.334 3.783 4.170 -0.088 0.000 0.245 385 I C 2.723 178.920 176.117 0.133 0.000 1.097 385 I CA 1.457 62.800 61.300 0.073 0.000 1.363 385 I CB -0.297 37.779 38.000 0.128 0.000 1.051 385 I HN 0.278 nan 8.210 nan 0.000 0.413 386 K N 0.875 121.370 120.400 0.158 0.000 2.103 386 K HA -0.156 4.111 4.320 -0.088 0.000 0.204 386 K C 1.859 178.570 176.600 0.186 0.000 1.052 386 K CA 1.260 57.687 56.287 0.233 0.000 0.945 386 K CB 0.037 32.617 32.500 0.134 0.000 0.722 386 K HN 0.231 nan 8.250 nan 0.000 0.443 387 N N 1.784 120.537 118.700 0.088 0.000 2.166 387 N HA -0.156 4.531 4.740 -0.088 0.000 0.186 387 N C 1.119 176.635 175.510 0.011 0.000 1.019 387 N CA 1.375 54.457 53.050 0.055 0.000 0.856 387 N CB -0.417 38.084 38.487 0.023 0.000 0.993 387 N HN 0.260 nan 8.380 nan 0.000 0.426 388 D N 0.114 120.471 120.400 -0.071 0.000 2.104 388 D HA -0.127 4.461 4.640 -0.088 0.000 0.194 388 D C 1.772 177.907 176.300 -0.274 0.000 0.994 388 D CA 0.879 54.743 54.000 -0.227 0.000 0.830 388 D CB -0.467 40.089 40.800 -0.406 0.000 0.959 388 D HN 0.218 nan 8.370 nan 0.000 0.452 389 F N 1.379 121.274 119.950 -0.091 0.000 2.134 389 F HA -0.106 4.367 4.527 -0.090 0.000 0.299 389 F C 2.211 177.978 175.800 -0.055 0.000 1.097 389 F CA 0.913 58.802 58.000 -0.184 0.000 1.264 389 F CB -0.399 38.586 39.000 -0.024 0.000 1.001 389 F HN -0.116 nan 8.300 nan 0.000 0.479 390 D N 0.001 120.565 120.400 0.273 0.000 2.144 390 D HA -0.130 4.458 4.640 -0.088 0.000 0.199 390 D C 2.238 178.644 176.300 0.177 0.000 0.984 390 D CA 0.915 55.077 54.000 0.269 0.000 0.834 390 D CB -0.198 40.715 40.800 0.188 0.000 0.955 390 D HN 0.136 nan 8.370 nan 0.000 0.465 391 K N 0.585 121.033 120.400 0.079 0.000 2.057 391 K HA -0.029 4.238 4.320 -0.088 0.000 0.206 391 K C 2.214 178.848 176.600 0.056 0.000 1.050 391 K CA 0.300 56.617 56.287 0.050 0.000 0.935 391 K CB -0.499 32.000 32.500 -0.001 0.000 0.715 391 K HN 0.068 nan 8.250 nan 0.000 0.439 392 V N 0.817 120.714 119.914 -0.029 0.000 2.427 392 V HA -0.190 3.877 4.120 -0.088 0.000 0.248 392 V C 1.903 178.072 176.094 0.125 0.000 1.051 392 V CA 1.379 63.652 62.300 -0.045 0.000 1.048 392 V CB -0.508 31.124 31.823 -0.317 0.000 0.666 392 V HN 0.092 nan 8.190 nan 0.000 0.456 393 F N 0.551 120.609 119.950 0.179 0.000 2.771 393 F HA 0.015 4.488 4.527 -0.089 0.000 0.299 393 F C 2.157 178.031 175.800 0.125 0.000 1.177 393 F CA 0.385 58.486 58.000 0.169 0.000 1.450 393 F CB -0.651 38.434 39.000 0.142 0.000 1.114 393 F HN 0.307 nan 8.300 nan 0.000 0.587 394 E N -0.380 119.980 120.200 0.267 0.000 2.216 394 E HA -0.090 4.207 4.350 -0.088 0.000 0.192 394 E C 1.314 177.978 176.600 0.105 0.000 0.988 394 E CA 0.793 57.289 56.400 0.159 0.000 0.834 394 E CB 0.015 29.783 29.700 0.113 0.000 0.772 394 E HN 0.384 nan 8.360 nan 0.000 0.479 395 N N -0.961 117.807 118.700 0.114 0.000 2.193 395 N HA 0.055 4.742 4.740 -0.088 0.000 0.210 395 N C -0.628 174.685 175.510 -0.328 0.000 1.215 395 N CA 0.229 53.214 53.050 -0.109 0.000 0.901 395 N CB 0.837 39.212 38.487 -0.187 0.000 1.060 395 N HN 0.033 nan 8.380 nan 0.000 0.508 396 Y N 0.785 121.165 120.300 0.133 0.000 2.524 396 Y HA 0.343 4.840 4.550 -0.088 0.000 0.344 396 Y C 1.017 177.077 175.900 0.266 0.000 1.012 396 Y CA -1.010 57.183 58.100 0.156 0.000 1.068 396 Y CB 1.496 40.019 38.460 0.105 0.000 1.249 396 Y HN -0.233 nan 8.280 nan 0.000 0.468 397 D N 0.422 121.030 120.400 0.347 0.000 2.183 397 D HA 0.077 4.664 4.640 -0.088 0.000 0.205 397 D C -0.141 176.374 176.300 0.358 0.000 0.962 397 D CA 1.253 55.415 54.000 0.270 0.000 0.849 397 D CB 0.659 41.555 40.800 0.160 0.000 0.978 397 D HN 0.162 nan 8.370 nan 0.000 0.488 398 V N 0.359 120.521 119.914 0.414 0.000 3.188 398 V HA 0.319 4.386 4.120 -0.088 0.000 0.305 398 V C -0.511 175.793 176.094 0.351 0.000 1.232 398 V CA -0.925 61.637 62.300 0.436 0.000 1.043 398 V CB 3.139 35.142 31.823 0.300 0.000 1.068 398 V HN -0.272 nan 8.190 nan 0.000 0.439 399 V N 2.090 122.192 119.914 0.313 0.000 2.628 399 V HA 0.746 4.813 4.120 -0.088 0.000 0.306 399 V C -0.458 175.737 176.094 0.169 0.000 1.045 399 V CA -0.543 61.844 62.300 0.144 0.000 0.905 399 V CB 1.942 33.830 31.823 0.107 0.000 0.997 399 V HN 0.625 nan 8.190 nan 0.000 0.436 400 V N 2.964 122.914 119.914 0.060 0.000 3.040 400 V HA 1.083 5.150 4.120 -0.088 0.000 0.312 400 V C 0.098 176.166 176.094 -0.043 0.000 1.115 400 V CA 0.548 62.794 62.300 -0.090 0.000 0.998 400 V CB 2.128 33.858 31.823 -0.154 0.000 1.042 400 V HN 1.231 nan 8.190 nan 0.000 0.433 401 G N 3.822 112.534 108.800 -0.147 0.000 2.320 401 G HA2 0.421 4.328 3.960 -0.088 0.000 0.296 401 G HA3 0.421 4.328 3.960 -0.088 0.000 0.296 401 G C -3.473 171.325 174.900 -0.170 0.000 1.306 401 G CA -0.435 44.639 45.100 -0.043 0.000 0.836 401 G HN 0.645 nan 8.290 nan 0.000 0.517 402 P HA 0.269 nan 4.420 nan 0.000 0.277 402 P C 0.536 177.725 177.300 -0.185 0.000 1.240 402 P CA 0.046 63.049 63.100 -0.161 0.000 0.798 402 P CB 1.587 33.218 31.700 -0.114 0.000 0.979 403 T N 0.373 114.836 114.554 -0.150 0.000 2.770 403 T HA 0.117 4.414 4.350 -0.088 0.000 0.263 403 T C 0.944 175.571 174.700 -0.121 0.000 1.039 403 T CA 1.314 63.330 62.100 -0.141 0.000 1.142 403 T CB -0.125 68.681 68.868 -0.102 0.000 0.868 403 T HN 0.653 nan 8.240 nan 0.000 0.435 404 A N 0.742 123.530 122.820 -0.053 0.000 2.469 404 A HA 0.671 4.939 4.320 -0.088 0.000 0.299 404 A C -2.230 175.368 177.584 0.022 0.000 1.098 404 A CA -1.696 50.350 52.037 0.014 0.000 0.737 404 A CB 1.176 20.274 19.000 0.165 0.000 1.312 404 A HN -0.036 nan 8.150 nan 0.000 0.414 405 P HA 0.009 nan 4.420 nan 0.000 0.223 405 P C 0.605 177.925 177.300 0.033 0.000 1.151 405 P CA 1.923 65.033 63.100 0.015 0.000 0.787 405 P CB 0.118 31.828 31.700 0.017 0.000 0.788 406 T N -5.843 108.763 114.554 0.087 0.000 2.778 406 T HA 0.516 4.813 4.350 -0.088 0.000 0.293 406 T C -0.052 174.667 174.700 0.032 0.000 1.144 406 T CA -0.616 61.515 62.100 0.052 0.000 1.010 406 T CB 1.213 70.115 68.868 0.057 0.000 1.325 406 T HN -0.072 nan 8.240 nan 0.000 0.515 407 T N -0.645 113.863 114.554 -0.078 0.000 2.810 407 T HA 0.685 4.982 4.350 -0.088 0.000 0.277 407 T C 0.845 175.209 174.700 -0.561 0.000 0.973 407 T CA -0.393 61.582 62.100 -0.209 0.000 0.949 407 T CB -0.065 68.709 68.868 -0.156 0.000 1.075 407 T HN 1.230 nan 8.240 nan 0.000 0.537 408 A N 0.828 123.140 122.820 -0.846 0.000 2.498 408 A HA 0.506 4.773 4.320 -0.088 0.000 0.239 408 A C 0.155 177.403 177.584 -0.561 0.000 1.068 408 A CA -0.659 50.633 52.037 -1.240 0.000 0.766 408 A CB -0.845 17.733 19.000 -0.703 0.000 1.003 408 A HN 0.762 nan 8.150 nan 0.000 0.497 409 F N 0.846 120.582 119.950 -0.356 0.000 2.452 409 F HA 0.607 5.080 4.527 -0.089 0.000 0.353 409 F C 0.279 176.037 175.800 -0.070 0.000 1.089 409 F CA -1.737 56.173 58.000 -0.151 0.000 1.080 409 F CB 0.338 39.286 39.000 -0.086 0.000 1.399 409 F HN 0.421 nan 8.300 nan 0.000 0.492 410 N N 0.465 119.312 118.700 0.244 0.000 2.483 410 N HA 0.310 4.997 4.740 -0.088 0.000 0.269 410 N C -0.694 174.930 175.510 0.190 0.000 1.209 410 N CA -0.455 52.679 53.050 0.140 0.000 0.969 410 N CB 1.069 39.619 38.487 0.105 0.000 1.173 410 N HN 0.532 nan 8.380 nan 0.000 0.475 411 L N 0.617 121.902 121.223 0.104 0.000 2.455 411 L HA 0.142 4.430 4.340 -0.088 0.000 0.272 411 L C 1.636 178.573 176.870 0.112 0.000 1.174 411 L CA 0.370 55.273 54.840 0.106 0.000 0.869 411 L CB 0.162 42.263 42.059 0.069 0.000 1.130 411 L HN 0.872 nan 8.230 nan 0.000 0.474 412 G N 1.646 110.519 108.800 0.121 0.000 2.234 412 G HA2 -0.342 3.565 3.960 -0.088 0.000 0.260 412 G HA3 -0.342 3.565 3.960 -0.088 0.000 0.260 412 G C 0.922 175.867 174.900 0.075 0.000 0.987 412 G CA 0.613 45.763 45.100 0.084 0.000 0.625 412 G HN 0.751 nan 8.290 nan 0.000 0.532 413 E N 0.277 120.545 120.200 0.114 0.000 2.216 413 E HA 0.069 4.366 4.350 -0.088 0.000 0.192 413 E C 1.833 178.414 176.600 -0.032 0.000 0.988 413 E CA 1.250 57.685 56.400 0.059 0.000 0.834 413 E CB -0.023 29.740 29.700 0.106 0.000 0.772 413 E HN 0.676 nan 8.360 nan 0.000 0.479 414 E N -0.667 119.511 120.200 -0.038 0.000 2.702 414 E HA 0.050 4.347 4.350 -0.088 0.000 0.225 414 E C 1.052 177.610 176.600 -0.070 0.000 0.942 414 E CA -0.164 56.131 56.400 -0.174 0.000 1.210 414 E CB 0.440 29.813 29.700 -0.546 0.000 1.143 414 E HN 0.125 nan 8.360 nan 0.000 0.544 415 I N 1.700 122.288 120.570 0.031 0.000 2.756 415 I HA -0.144 3.973 4.170 -0.088 0.000 0.262 415 I C 0.702 176.820 176.117 0.001 0.000 1.225 415 I CA 1.444 62.773 61.300 0.050 0.000 1.472 415 I CB 0.292 38.343 38.000 0.085 0.000 1.094 415 I HN -0.056 nan 8.210 nan 0.000 0.454 416 D N -0.221 120.161 120.400 -0.030 0.000 2.402 416 D HA 0.107 4.694 4.640 -0.088 0.000 0.216 416 D C -0.131 176.118 176.300 -0.085 0.000 1.128 416 D CA 0.232 54.205 54.000 -0.046 0.000 0.833 416 D CB 0.196 40.976 40.800 -0.034 0.000 0.971 416 D HN 0.287 nan 8.370 nan 0.000 0.503 417 D N 0.880 121.208 120.400 -0.120 0.000 2.405 417 D HA 0.119 4.706 4.640 -0.088 0.000 0.264 417 D C -1.562 174.579 176.300 -0.266 0.000 1.240 417 D CA -1.954 51.943 54.000 -0.171 0.000 0.893 417 D CB 1.835 42.541 40.800 -0.156 0.000 1.198 417 D HN -0.187 nan 8.370 nan 0.000 0.514 418 P HA -0.221 nan 4.420 nan 0.000 0.216 418 P C 1.846 178.516 177.300 -1.050 0.000 1.167 418 P CA 0.919 63.602 63.100 -0.695 0.000 0.914 418 P CB 0.483 31.822 31.700 -0.603 0.000 0.793 419 L N -1.058 119.749 121.223 -0.694 0.000 2.127 419 L HA -0.147 4.141 4.340 -0.088 0.000 0.211 419 L C 2.593 179.279 176.870 -0.306 0.000 1.089 419 L CA 1.959 56.512 54.840 -0.479 0.000 0.757 419 L CB -1.362 40.551 42.059 -0.244 0.000 0.899 419 L HN 0.089 nan 8.230 nan 0.000 0.434 420 T N -0.904 113.480 114.554 -0.283 0.000 2.942 420 T HA -0.152 4.145 4.350 -0.088 0.000 0.265 420 T C 1.753 176.330 174.700 -0.205 0.000 1.062 420 T CA 1.024 62.997 62.100 -0.211 0.000 1.139 420 T CB -0.019 68.719 68.868 -0.216 0.000 0.883 420 T HN 0.157 nan 8.240 nan 0.000 0.468 421 M N 0.636 120.095 119.600 -0.236 0.000 2.132 421 M HA -0.034 4.393 4.480 -0.088 0.000 0.263 421 M C 1.525 177.919 176.300 0.158 0.000 1.065 421 M CA 1.556 56.809 55.300 -0.080 0.000 1.122 421 M CB -0.621 31.962 32.600 -0.028 0.000 1.365 421 M HN 0.159 nan 8.290 nan 0.000 0.411 422 Y N 0.353 120.640 120.300 -0.022 0.000 2.165 422 Y HA -0.004 4.493 4.550 -0.088 0.000 0.286 422 Y C 2.595 178.543 175.900 0.080 0.000 1.155 422 Y CA 0.858 58.969 58.100 0.018 0.000 1.164 422 Y CB -2.031 36.236 38.460 -0.321 0.000 0.978 422 Y HN 0.378 nan 8.280 nan 0.000 0.513 423 A N 0.543 123.460 122.820 0.161 0.000 2.084 423 A HA -0.220 4.047 4.320 -0.088 0.000 0.221 423 A C 2.009 179.650 177.584 0.095 0.000 1.161 423 A CA 1.665 53.758 52.037 0.094 0.000 0.653 423 A CB -0.699 18.310 19.000 0.015 0.000 0.802 423 A HN 0.479 nan 8.150 nan 0.000 0.457 424 N N 0.404 119.183 118.700 0.132 0.000 2.512 424 N HA -0.085 4.603 4.740 -0.088 0.000 0.183 424 N C -0.011 175.559 175.510 0.101 0.000 1.073 424 N CA 1.059 54.204 53.050 0.158 0.000 0.911 424 N CB -0.128 38.530 38.487 0.286 0.000 0.964 424 N HN 0.444 nan 8.380 nan 0.000 0.447 425 D N 0.433 120.894 120.400 0.102 0.000 2.328 425 D HA 0.008 4.596 4.640 -0.088 0.000 0.221 425 D C 1.859 178.137 176.300 -0.036 0.000 1.072 425 D CA -0.230 53.775 54.000 0.008 0.000 0.850 425 D CB 0.060 40.870 40.800 0.016 0.000 0.922 425 D HN 0.127 nan 8.370 nan 0.000 0.516 426 L N 0.257 121.476 121.223 -0.007 0.000 2.021 426 L HA -0.189 4.098 4.340 -0.088 0.000 0.215 426 L C 1.558 178.353 176.870 -0.126 0.000 1.074 426 L CA 1.860 56.676 54.840 -0.040 0.000 0.760 426 L CB -0.244 41.794 42.059 -0.035 0.000 0.889 426 L HN 0.036 nan 8.230 nan 0.000 0.433 427 L N -1.459 119.649 121.223 -0.193 0.000 2.607 427 L HA 0.092 4.379 4.340 -0.088 0.000 0.228 427 L C 1.878 178.575 176.870 -0.287 0.000 1.123 427 L CA 0.699 55.325 54.840 -0.358 0.000 0.890 427 L CB -0.654 41.155 42.059 -0.417 0.000 1.103 427 L HN 0.440 nan 8.230 nan 0.000 0.468 428 T N -5.366 109.066 114.554 -0.204 0.000 3.042 428 T HA -0.086 4.211 4.350 -0.088 0.000 0.245 428 T C 1.968 176.549 174.700 -0.198 0.000 1.029 428 T CA 0.870 62.855 62.100 -0.192 0.000 1.120 428 T CB -0.485 68.266 68.868 -0.194 0.000 0.917 428 T HN 0.274 nan 8.240 nan 0.000 0.467 429 T N 0.997 115.401 114.554 -0.251 0.000 2.803 429 T HA -0.013 4.284 4.350 -0.088 0.000 0.269 429 T C -0.594 174.053 174.700 -0.089 0.000 1.052 429 T CA 0.962 62.879 62.100 -0.304 0.000 1.136 429 T CB -1.835 66.788 68.868 -0.408 0.000 0.864 429 T HN 0.291 nan 8.240 nan 0.000 0.467 430 P HA -0.017 nan 4.420 nan 0.000 0.216 430 P C 1.776 179.174 177.300 0.163 0.000 1.150 430 P CA 0.546 63.758 63.100 0.187 0.000 0.837 430 P CB -0.276 31.620 31.700 0.327 0.000 0.786 431 V N -0.263 119.664 119.914 0.023 0.000 2.295 431 V HA -0.269 3.798 4.120 -0.088 0.000 0.246 431 V C 1.859 177.889 176.094 -0.106 0.000 1.049 431 V CA 2.278 64.506 62.300 -0.119 0.000 1.024 431 V CB -1.513 30.234 31.823 -0.126 0.000 0.648 431 V HN 0.122 nan 8.190 nan 0.000 0.447 432 N N 0.162 118.811 118.700 -0.084 0.000 2.188 432 N HA -0.116 4.571 4.740 -0.088 0.000 0.184 432 N C 1.578 177.059 175.510 -0.048 0.000 1.018 432 N CA 0.819 53.830 53.050 -0.064 0.000 0.858 432 N CB -0.347 38.096 38.487 -0.073 0.000 0.989 432 N HN 0.205 nan 8.380 nan 0.000 0.426 433 L N 0.781 122.001 121.223 -0.006 0.000 2.042 433 L HA -0.042 4.245 4.340 -0.088 0.000 0.210 433 L C 2.005 178.874 176.870 -0.001 0.000 1.076 433 L CA 1.427 56.277 54.840 0.017 0.000 0.749 433 L CB -1.422 40.685 42.059 0.080 0.000 0.893 433 L HN 0.203 nan 8.230 nan 0.000 0.432 434 A N -1.660 121.170 122.820 0.017 0.000 2.208 434 A HA 0.358 4.625 4.320 -0.088 0.000 0.209 434 A C 1.717 179.260 177.584 -0.069 0.000 1.161 434 A CA 0.787 52.830 52.037 0.010 0.000 0.782 434 A CB -0.556 18.470 19.000 0.042 0.000 0.816 434 A HN 0.574 nan 8.150 nan 0.000 0.477 435 G N -0.993 107.749 108.800 -0.096 0.000 2.153 435 G HA2 -0.234 3.673 3.960 -0.088 0.000 0.252 435 G HA3 -0.234 3.673 3.960 -0.088 0.000 0.252 435 G C 0.097 174.929 174.900 -0.115 0.000 0.994 435 G CA 0.529 45.579 45.100 -0.084 0.000 0.698 435 G HN 0.468 nan 8.290 nan 0.000 0.521 436 L N 1.190 122.309 121.223 -0.172 0.000 2.421 436 L HA 0.526 4.813 4.340 -0.088 0.000 0.263 436 L C -1.432 175.323 176.870 -0.192 0.000 1.122 436 L CA -2.310 52.397 54.840 -0.221 0.000 0.804 436 L CB 0.942 42.822 42.059 -0.299 0.000 1.150 436 L HN -0.036 nan 8.230 nan 0.000 0.457 437 P HA 0.285 nan 4.420 nan 0.000 0.282 437 P C -0.820 176.395 177.300 -0.141 0.000 1.249 437 P CA -0.272 62.720 63.100 -0.179 0.000 0.806 437 P CB 1.605 33.180 31.700 -0.209 0.000 0.984 438 G N 2.252 110.975 108.800 -0.127 0.000 2.753 438 G HA2 0.567 4.474 3.960 -0.088 0.000 0.295 438 G HA3 0.567 4.474 3.960 -0.088 0.000 0.295 438 G C -1.797 173.055 174.900 -0.080 0.000 1.437 438 G CA -0.485 44.565 45.100 -0.083 0.000 1.094 438 G HN 0.585 nan 8.290 nan 0.000 0.540 439 I N 1.040 121.590 120.570 -0.034 0.000 2.646 439 I HA 0.799 4.916 4.170 -0.088 0.000 0.299 439 I C -0.643 175.505 176.117 0.052 0.000 1.036 439 I CA -0.895 60.399 61.300 -0.009 0.000 1.074 439 I CB 2.353 40.327 38.000 -0.045 0.000 1.258 439 I HN 0.490 nan 8.210 nan 0.000 0.430 440 S N 6.261 121.990 115.700 0.049 0.000 2.502 440 S HA 0.770 5.187 4.470 -0.088 0.000 0.304 440 S C -1.049 173.615 174.600 0.105 0.000 1.097 440 S CA -0.499 57.725 58.200 0.040 0.000 1.045 440 S CB 1.313 64.508 63.200 -0.008 0.000 1.019 440 S HN 0.577 nan 8.310 nan 0.000 0.481 441 V N 2.372 122.358 119.914 0.120 0.000 2.962 441 V HA 0.846 4.913 4.120 -0.088 0.000 0.313 441 V C -2.848 173.342 176.094 0.160 0.000 1.099 441 V CA -2.686 59.730 62.300 0.193 0.000 0.971 441 V CB 1.785 33.785 31.823 0.295 0.000 1.028 441 V HN 0.724 nan 8.190 nan 0.000 0.430 442 P HA 0.251 nan 4.420 nan 0.000 0.275 442 P C 0.262 177.800 177.300 0.396 0.000 1.227 442 P CA -0.046 63.200 63.100 0.243 0.000 0.781 442 P CB 1.238 33.086 31.700 0.246 0.000 0.906 443 C N 0.970 120.372 119.300 0.170 0.000 3.512 443 C HA 0.775 5.182 4.460 -0.088 0.000 0.276 443 C C 0.553 175.166 174.990 -0.627 0.000 1.592 443 C CA 0.043 58.997 59.018 -0.105 0.000 1.803 443 C CB -0.360 27.276 27.740 -0.174 0.000 2.996 443 C HN 0.735 nan 8.230 nan 0.000 0.590 444 G N 0.118 108.741 108.800 -0.295 0.000 2.320 444 G HA2 0.466 4.373 3.960 -0.088 0.000 0.297 444 G HA3 0.466 4.373 3.960 -0.088 0.000 0.297 444 G C -2.446 172.451 174.900 -0.004 0.000 1.344 444 G CA -0.546 44.421 45.100 -0.223 0.000 0.851 444 G HN 0.348 nan 8.290 nan 0.000 0.567 445 Q N -0.988 118.810 119.800 -0.002 0.000 2.389 445 Q HA 0.716 5.004 4.340 -0.088 0.000 0.277 445 Q C -1.168 174.816 176.000 -0.028 0.000 1.082 445 Q CA -0.868 54.923 55.803 -0.020 0.000 0.810 445 Q CB 2.543 31.293 28.738 0.020 0.000 1.374 445 Q HN 0.630 nan 8.270 nan 0.000 0.422 446 S N 1.664 117.340 115.700 -0.040 0.000 2.733 446 S HA 0.327 4.744 4.470 -0.088 0.000 0.294 446 S C -0.756 173.828 174.600 -0.026 0.000 1.149 446 S CA -0.404 57.777 58.200 -0.032 0.000 1.034 446 S CB 0.294 63.469 63.200 -0.042 0.000 1.015 446 S HN 0.749 nan 8.310 nan 0.000 0.486 447 N N 2.980 121.673 118.700 -0.012 0.000 2.741 447 N HA -0.197 4.490 4.740 -0.088 0.000 0.250 447 N C 0.868 176.383 175.510 0.007 0.000 1.115 447 N CA 1.640 54.687 53.050 -0.005 0.000 0.724 447 N CB -1.598 36.882 38.487 -0.012 0.000 1.090 447 N HN 1.501 nan 8.380 nan 0.000 0.558 448 G N -0.918 107.893 108.800 0.019 0.000 2.225 448 G HA2 -0.374 3.533 3.960 -0.088 0.000 0.254 448 G HA3 -0.374 3.533 3.960 -0.088 0.000 0.254 448 G C 0.061 174.987 174.900 0.044 0.000 0.988 448 G CA 0.539 45.676 45.100 0.062 0.000 0.625 448 G HN 0.549 nan 8.290 nan 0.000 0.527 449 R N 1.887 122.366 120.500 -0.035 0.000 2.221 449 R HA 0.424 4.711 4.340 -0.088 0.000 0.327 449 R C -2.264 173.918 176.300 -0.197 0.000 1.033 449 R CA -1.687 54.338 56.100 -0.126 0.000 0.887 449 R CB 1.215 31.447 30.300 -0.114 0.000 1.057 449 R HN 0.197 nan 8.270 nan 0.000 0.455 450 P HA -0.000 nan 4.420 nan 0.000 0.268 450 P C -0.415 176.811 177.300 -0.125 0.000 1.208 450 P CA 0.385 63.319 63.100 -0.276 0.000 0.777 450 P CB 0.821 32.243 31.700 -0.464 0.000 0.875 451 I N 0.857 121.386 120.570 -0.070 0.000 2.474 451 I HA 0.433 4.550 4.170 -0.088 0.000 0.294 451 I C 0.902 177.003 176.117 -0.027 0.000 1.005 451 I CA -0.731 60.543 61.300 -0.043 0.000 1.113 451 I CB 2.139 40.098 38.000 -0.068 0.000 1.289 451 I HN 0.306 nan 8.210 nan 0.000 0.436 452 G N 5.432 114.221 108.800 -0.018 0.000 2.367 452 G HA2 0.584 4.491 3.960 -0.088 0.000 0.314 452 G HA3 0.584 4.491 3.960 -0.088 0.000 0.314 452 G C -1.320 173.512 174.900 -0.112 0.000 1.130 452 G CA -0.401 44.677 45.100 -0.035 0.000 0.864 452 G HN 0.390 nan 8.290 nan 0.000 0.486 453 L N 0.999 122.125 121.223 -0.162 0.000 2.296 453 L HA 0.542 4.829 4.340 -0.088 0.000 0.286 453 L C 0.028 176.686 176.870 -0.354 0.000 1.023 453 L CA -0.628 54.014 54.840 -0.331 0.000 0.812 453 L CB 1.810 43.570 42.059 -0.498 0.000 1.223 453 L HN 0.584 nan 8.230 nan 0.000 0.421 454 Q N 3.627 123.181 119.800 -0.411 0.000 2.312 454 Q HA 0.499 4.786 4.340 -0.088 0.000 0.263 454 Q C -1.868 173.870 176.000 -0.437 0.000 0.995 454 Q CA -0.540 55.077 55.803 -0.309 0.000 0.853 454 Q CB 1.289 29.916 28.738 -0.185 0.000 1.300 454 Q HN 0.604 nan 8.270 nan 0.000 0.448 455 F N 4.116 124.050 119.950 -0.028 0.000 2.427 455 F HA 0.491 4.965 4.527 -0.088 0.000 0.348 455 F C -0.359 175.443 175.800 0.002 0.000 1.125 455 F CA -0.573 57.427 58.000 0.001 0.000 0.989 455 F CB 1.217 40.212 39.000 -0.008 0.000 1.165 455 F HN 0.398 nan 8.300 nan 0.000 0.442 456 I N 2.911 123.612 120.570 0.218 0.000 2.377 456 I HA 0.648 4.765 4.170 -0.088 0.000 0.293 456 I C 0.520 176.787 176.117 0.249 0.000 0.987 456 I CA -0.450 60.940 61.300 0.151 0.000 1.185 456 I CB 1.529 39.607 38.000 0.129 0.000 1.341 456 I HN 0.689 nan 8.210 nan 0.000 0.455 457 G N 4.715 113.581 108.800 0.111 0.000 2.932 457 G HA2 0.538 4.445 3.960 -0.088 0.000 0.283 457 G HA3 0.538 4.445 3.960 -0.088 0.000 0.283 457 G C -0.845 173.879 174.900 -0.293 0.000 1.336 457 G CA -0.782 44.327 45.100 0.014 0.000 1.056 457 G HN 0.474 nan 8.290 nan 0.000 0.522 458 K N 0.935 120.945 120.400 -0.650 0.000 2.168 458 K HA 0.272 4.539 4.320 -0.088 0.000 0.258 458 K C -2.216 174.159 176.600 -0.376 0.000 1.010 458 K CA -1.251 54.554 56.287 -0.803 0.000 0.929 458 K CB 0.797 32.884 32.500 -0.689 0.000 0.998 458 K HN 0.236 nan 8.250 nan 0.000 0.479 459 P HA -0.084 nan 4.420 nan 0.000 0.263 459 P C -0.560 176.617 177.300 -0.205 0.000 1.195 459 P CA 0.429 63.308 63.100 -0.369 0.000 0.762 459 P CB 0.013 31.531 31.700 -0.303 0.000 0.799 460 F N 0.193 120.130 119.950 -0.021 0.000 2.953 460 F HA -0.191 4.283 4.527 -0.088 0.000 0.292 460 F C 0.769 176.598 175.800 0.048 0.000 0.747 460 F CA 0.984 59.005 58.000 0.035 0.000 1.222 460 F CB -2.563 36.465 39.000 0.048 0.000 1.457 460 F HN 0.293 nan 8.300 nan 0.000 0.383 461 D N 0.317 120.758 120.400 0.068 0.000 2.738 461 D HA 0.241 4.828 4.640 -0.088 0.000 0.246 461 D C 1.397 177.712 176.300 0.024 0.000 1.270 461 D CA 0.180 54.211 54.000 0.052 0.000 0.833 461 D CB 0.111 40.884 40.800 -0.044 0.000 1.040 461 D HN 0.324 nan 8.370 nan 0.000 0.487 462 E N 0.085 120.307 120.200 0.038 0.000 2.265 462 E HA -0.197 4.100 4.350 -0.088 0.000 0.196 462 E C 2.027 178.651 176.600 0.039 0.000 0.996 462 E CA 0.897 57.217 56.400 -0.134 0.000 0.832 462 E CB -0.006 29.464 29.700 -0.382 0.000 0.756 462 E HN 0.496 nan 8.360 nan 0.000 0.491 463 K N -0.002 120.575 120.400 0.295 0.000 2.057 463 K HA -0.087 4.181 4.320 -0.088 0.000 0.207 463 K C 1.752 178.462 176.600 0.184 0.000 1.049 463 K CA 1.683 58.175 56.287 0.342 0.000 0.931 463 K CB -0.466 32.202 32.500 0.279 0.000 0.714 463 K HN -0.048 nan 8.250 nan 0.000 0.440 464 T N 2.136 116.746 114.554 0.093 0.000 2.821 464 T HA 0.010 4.308 4.350 -0.088 0.000 0.267 464 T C 1.906 176.602 174.700 -0.007 0.000 1.046 464 T CA 1.061 63.188 62.100 0.045 0.000 1.139 464 T CB -0.149 68.735 68.868 0.027 0.000 0.871 464 T HN 0.138 nan 8.240 nan 0.000 0.454 465 L N -0.461 120.722 121.223 -0.066 0.000 2.046 465 L HA -0.092 4.195 4.340 -0.088 0.000 0.208 465 L C 2.386 179.166 176.870 -0.149 0.000 1.077 465 L CA 1.451 56.194 54.840 -0.162 0.000 0.747 465 L CB -0.597 41.313 42.059 -0.248 0.000 0.896 465 L HN 0.256 nan 8.230 nan 0.000 0.432 466 Y N -0.156 120.145 120.300 0.002 0.000 2.293 466 Y HA -0.182 4.316 4.550 -0.088 0.000 0.291 466 Y C 2.793 178.722 175.900 0.049 0.000 1.137 466 Y CA 1.050 59.172 58.100 0.037 0.000 1.202 466 Y CB -0.490 38.008 38.460 0.063 0.000 0.990 466 Y HN 0.102 nan 8.280 nan 0.000 0.537 467 R N -0.231 120.373 120.500 0.173 0.000 2.066 467 R HA -0.124 4.163 4.340 -0.088 0.000 0.232 467 R C 2.323 178.671 176.300 0.081 0.000 1.131 467 R CA 1.555 57.726 56.100 0.119 0.000 0.955 467 R CB -0.719 29.628 30.300 0.080 0.000 0.851 467 R HN 0.268 nan 8.270 nan 0.000 0.432 468 V N 0.722 120.601 119.914 -0.059 0.000 2.453 468 V HA -0.049 4.018 4.120 -0.088 0.000 0.247 468 V C 2.205 178.130 176.094 -0.282 0.000 1.048 468 V CA 1.850 64.029 62.300 -0.203 0.000 1.049 468 V CB -0.124 31.450 31.823 -0.416 0.000 0.672 468 V HN 0.509 nan 8.190 nan 0.000 0.457 469 A N -0.892 121.744 122.820 -0.306 0.000 1.902 469 A HA -0.249 4.018 4.320 -0.088 0.000 0.217 469 A C 2.148 179.850 177.584 0.197 0.000 1.181 469 A CA 2.153 54.149 52.037 -0.070 0.000 0.623 469 A CB -0.999 18.053 19.000 0.087 0.000 0.818 469 A HN 0.779 nan 8.150 nan 0.000 0.443 470 Y N 0.264 120.631 120.300 0.111 0.000 2.145 470 Y HA -0.255 4.242 4.550 -0.088 0.000 0.286 470 Y C 2.629 178.595 175.900 0.111 0.000 1.145 470 Y CA 2.303 60.483 58.100 0.133 0.000 1.148 470 Y CB -0.236 38.289 38.460 0.109 0.000 0.981 470 Y HN 0.284 nan 8.280 nan 0.000 0.507 471 Q N -0.633 119.274 119.800 0.178 0.000 2.077 471 Q HA -0.289 3.998 4.340 -0.088 0.000 0.206 471 Q C 2.199 178.205 176.000 0.010 0.000 0.989 471 Q CA 2.260 58.112 55.803 0.081 0.000 0.853 471 Q CB -1.113 27.699 28.738 0.123 0.000 0.907 471 Q HN 0.759 nan 8.270 nan 0.000 0.418 472 Y N 1.382 121.692 120.300 0.016 0.000 2.242 472 Y HA -0.170 4.328 4.550 -0.087 0.000 0.291 472 Y C 2.218 178.145 175.900 0.045 0.000 1.137 472 Y CA 1.846 59.993 58.100 0.078 0.000 1.181 472 Y CB -0.018 38.566 38.460 0.207 0.000 0.989 472 Y HN 0.209 nan 8.280 nan 0.000 0.527 473 E N -0.518 119.691 120.200 0.015 0.000 2.204 473 E HA -0.191 4.106 4.350 -0.088 0.000 0.195 473 E C 1.917 178.345 176.600 -0.288 0.000 0.990 473 E CA 1.626 57.972 56.400 -0.090 0.000 0.821 473 E CB -0.087 29.609 29.700 -0.007 0.000 0.750 473 E HN 0.679 nan 8.360 nan 0.000 0.477 474 T N -1.364 112.987 114.554 -0.338 0.000 2.904 474 T HA -0.105 4.192 4.350 -0.088 0.000 0.267 474 T C 1.759 176.320 174.700 -0.231 0.000 1.059 474 T CA 0.621 62.548 62.100 -0.288 0.000 1.137 474 T CB 0.012 68.734 68.868 -0.243 0.000 0.879 474 T HN 0.047 nan 8.240 nan 0.000 0.467 475 Q N -0.103 119.531 119.800 -0.277 0.000 2.137 475 Q HA 0.238 4.525 4.340 -0.088 0.000 0.198 475 Q C -0.073 175.800 176.000 -0.212 0.000 0.960 475 Q CA 0.831 56.487 55.803 -0.245 0.000 0.847 475 Q CB 0.042 28.606 28.738 -0.290 0.000 0.915 475 Q HN 0.787 nan 8.270 nan 0.000 0.448 476 Y N 0.717 120.733 120.300 -0.473 0.000 2.482 476 Y HA 0.381 4.878 4.550 -0.088 0.000 0.334 476 Y C -1.257 174.500 175.900 -0.239 0.000 1.091 476 Y CA -1.236 56.674 58.100 -0.318 0.000 1.027 476 Y CB 1.086 39.393 38.460 -0.255 0.000 1.306 476 Y HN 0.209 nan 8.280 nan 0.000 0.446 477 N N 2.908 121.003 118.700 -1.008 0.000 3.179 477 N HA 0.369 5.056 4.740 -0.088 0.000 0.250 477 N C -2.021 173.001 175.510 -0.813 0.000 1.507 477 N CA -0.891 51.697 53.050 -0.770 0.000 0.883 477 N CB 1.161 39.126 38.487 -0.871 0.000 1.435 477 N HN 0.522 nan 8.380 nan 0.000 0.532 478 L N 0.214 121.144 121.223 -0.488 0.000 3.168 478 L HA 0.341 4.628 4.340 -0.088 0.000 0.277 478 L C 0.650 177.242 176.870 -0.462 0.000 1.245 478 L CA -0.373 54.198 54.840 -0.448 0.000 1.035 478 L CB -0.340 41.498 42.059 -0.368 0.000 1.399 478 L HN 0.591 nan 8.230 nan 0.000 0.580 479 H N 0.410 119.362 119.070 -0.197 0.000 2.353 479 H HA -0.163 4.340 4.556 -0.088 0.000 0.298 479 H C 1.204 176.496 175.328 -0.061 0.000 1.103 479 H CA 1.607 57.660 56.048 0.008 0.000 1.293 479 H CB 0.026 29.811 29.762 0.038 0.000 1.372 479 H HN 0.318 nan 8.280 nan 0.000 0.501 480 D N -0.158 120.229 120.400 -0.022 0.000 2.355 480 D HA -0.004 4.583 4.640 -0.088 0.000 0.218 480 D C 1.973 178.186 176.300 -0.145 0.000 1.004 480 D CA 0.141 54.102 54.000 -0.065 0.000 0.880 480 D CB 0.384 41.145 40.800 -0.064 0.000 0.911 480 D HN 0.192 nan 8.370 nan 0.000 0.528 481 V N 0.388 120.151 119.914 -0.252 0.000 2.599 481 V HA -0.176 3.891 4.120 -0.088 0.000 0.245 481 V C 1.799 177.728 176.094 -0.276 0.000 1.046 481 V CA 0.728 62.875 62.300 -0.256 0.000 1.065 481 V CB -0.613 31.079 31.823 -0.218 0.000 0.703 481 V HN 0.060 nan 8.190 nan 0.000 0.464 482 Y N 1.445 121.691 120.300 -0.091 0.000 2.096 482 Y HA -0.303 4.195 4.550 -0.088 0.000 0.278 482 Y C 2.507 178.208 175.900 -0.331 0.000 1.192 482 Y CA 1.804 59.811 58.100 -0.155 0.000 1.143 482 Y CB -0.924 37.538 38.460 0.002 0.000 0.963 482 Y HN 0.330 nan 8.280 nan 0.000 0.505 483 E N 0.075 120.042 120.200 -0.388 0.000 2.209 483 E HA -0.208 4.089 4.350 -0.088 0.000 0.196 483 E C 1.778 178.159 176.600 -0.365 0.000 0.993 483 E CA 1.395 57.333 56.400 -0.770 0.000 0.819 483 E CB -0.168 29.173 29.700 -0.599 0.000 0.745 483 E HN 0.555 nan 8.360 nan 0.000 0.477 484 K N -0.221 120.040 120.400 -0.231 0.000 2.361 484 K HA 0.125 4.392 4.320 -0.088 0.000 0.196 484 K C 0.334 176.851 176.600 -0.138 0.000 1.039 484 K CA 0.324 56.521 56.287 -0.150 0.000 1.001 484 K CB 0.601 33.024 32.500 -0.128 0.000 0.795 484 K HN -0.027 nan 8.250 nan 0.000 0.495 485 L N 0.000 121.117 121.223 -0.177 0.000 2.949 485 L HA 0.000 4.287 4.340 -0.088 0.000 0.249 485 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 485 L CB 0.000 41.984 42.059 -0.124 0.000 0.961 485 L HN 0.000 nan 8.230 nan 0.000 0.502