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 3m0m_1_C DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQFHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGGGGIIGS H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.520 176.600 -0.134 0.000 1.382 3 E CA 0.000 56.430 56.400 0.050 0.000 0.976 3 E CB 0.000 29.706 29.700 0.010 0.000 0.812 4 F N 3.801 123.758 119.950 0.012 0.000 2.496 4 F HA 0.425 4.953 4.527 0.002 0.000 0.341 4 F C 1.285 177.100 175.800 0.025 0.000 1.134 4 F CA -0.898 57.106 58.000 0.008 0.000 0.968 4 F CB 1.306 40.308 39.000 0.003 0.000 1.205 4 F HN 0.399 nan 8.300 nan 0.000 0.436 5 R N 1.603 122.178 120.500 0.125 0.000 2.120 5 R HA 0.014 4.355 4.340 0.002 0.000 0.234 5 R C 0.406 176.796 176.300 0.149 0.000 1.123 5 R CA 0.997 57.176 56.100 0.130 0.000 0.975 5 R CB -0.035 30.269 30.300 0.008 0.000 0.866 5 R HN 0.328 nan 8.270 nan 0.000 0.446 6 I N 1.081 121.721 120.570 0.117 0.000 2.354 6 I HA 0.241 4.412 4.170 0.002 0.000 0.292 6 I C 0.261 176.452 176.117 0.123 0.000 0.989 6 I CA -1.715 59.648 61.300 0.105 0.000 1.188 6 I CB 1.025 39.062 38.000 0.060 0.000 1.342 6 I HN -0.081 nan 8.210 nan 0.000 0.457 7 A N 6.096 128.964 122.820 0.081 0.000 2.566 7 A HA -0.002 4.319 4.320 0.002 0.000 0.245 7 A C 1.290 178.869 177.584 -0.008 0.000 1.056 7 A CA 0.198 52.253 52.037 0.030 0.000 0.757 7 A CB 0.022 19.031 19.000 0.015 0.000 0.979 7 A HN 0.833 nan 8.150 nan 0.000 0.508 8 Q N 1.324 121.067 119.800 -0.095 0.000 2.170 8 Q HA -0.244 4.097 4.340 0.002 0.000 0.203 8 Q C 1.382 177.334 176.000 -0.081 0.000 0.976 8 Q CA 2.009 57.729 55.803 -0.138 0.000 0.858 8 Q CB -0.178 28.365 28.738 -0.324 0.000 0.907 8 Q HN 1.070 nan 8.270 nan 0.000 0.433 9 D N -0.624 119.734 120.400 -0.069 0.000 2.178 9 D HA -0.134 4.507 4.640 0.002 0.000 0.202 9 D C 1.641 177.925 176.300 -0.026 0.000 0.974 9 D CA 0.858 54.830 54.000 -0.047 0.000 0.841 9 D CB -0.139 40.636 40.800 -0.041 0.000 0.953 9 D HN 0.001 nan 8.370 nan 0.000 0.478 10 V N 0.422 120.327 119.914 -0.016 0.000 2.379 10 V HA -0.177 3.944 4.120 0.002 0.000 0.245 10 V C 2.626 178.721 176.094 0.001 0.000 1.044 10 V CA 1.050 63.347 62.300 -0.004 0.000 1.036 10 V CB -0.177 31.650 31.823 0.006 0.000 0.664 10 V HN 0.220 nan 8.190 nan 0.000 0.453 11 V N 0.559 120.476 119.914 0.005 0.000 2.295 11 V HA -0.261 3.860 4.120 0.002 0.000 0.246 11 V C 2.737 178.831 176.094 -0.000 0.000 1.049 11 V CA 2.113 64.420 62.300 0.012 0.000 1.024 11 V CB -1.180 30.659 31.823 0.026 0.000 0.648 11 V HN 0.548 nan 8.190 nan 0.000 0.447 12 A N -0.120 122.692 122.820 -0.013 0.000 1.902 12 A HA -0.252 4.069 4.320 0.002 0.000 0.217 12 A C 2.432 180.008 177.584 -0.014 0.000 1.181 12 A CA 2.052 54.078 52.037 -0.018 0.000 0.623 12 A CB -0.586 18.397 19.000 -0.029 0.000 0.818 12 A HN 0.466 nan 8.150 nan 0.000 0.443 13 R N -0.468 120.024 120.500 -0.013 0.000 2.070 13 R HA -0.151 4.190 4.340 0.002 0.000 0.233 13 R C 1.723 178.019 176.300 -0.007 0.000 1.137 13 R CA 1.692 57.786 56.100 -0.011 0.000 0.945 13 R CB -0.227 30.067 30.300 -0.010 0.000 0.845 13 R HN 0.425 nan 8.270 nan 0.000 0.430 14 E N 0.222 120.421 120.200 -0.003 0.000 2.338 14 E HA -0.114 4.237 4.350 0.002 0.000 0.197 14 E C 1.401 178.001 176.600 -0.001 0.000 1.007 14 E CA 0.836 57.237 56.400 0.001 0.000 0.849 14 E CB -0.251 29.454 29.700 0.008 0.000 0.774 14 E HN 0.527 nan 8.360 nan 0.000 0.506 15 N N 0.572 119.270 118.700 -0.004 0.000 2.220 15 N HA -0.096 4.645 4.740 0.002 0.000 0.182 15 N C 1.233 176.736 175.510 -0.012 0.000 1.023 15 N CA 0.647 53.693 53.050 -0.008 0.000 0.856 15 N CB 0.158 38.639 38.487 -0.010 0.000 0.997 15 N HN 0.037 nan 8.380 nan 0.000 0.429 16 D N 1.008 121.401 120.400 -0.012 0.000 2.149 16 D HA -0.169 4.472 4.640 0.002 0.000 0.198 16 D C 1.776 178.069 176.300 -0.010 0.000 0.990 16 D CA 0.798 54.790 54.000 -0.013 0.000 0.839 16 D CB -0.188 40.604 40.800 -0.013 0.000 0.948 16 D HN 0.214 nan 8.370 nan 0.000 0.460 17 R N 0.698 121.193 120.500 -0.008 0.000 2.152 17 R HA -0.059 4.282 4.340 0.002 0.000 0.232 17 R C 1.258 177.555 176.300 -0.005 0.000 1.117 17 R CA 0.996 57.093 56.100 -0.006 0.000 0.981 17 R CB 0.190 30.488 30.300 -0.004 0.000 0.870 17 R HN 0.110 nan 8.270 nan 0.000 0.451 18 R N -1.520 118.977 120.500 -0.006 0.000 2.508 18 R HA 0.246 4.587 4.340 0.002 0.000 0.300 18 R C 1.523 177.818 176.300 -0.008 0.000 0.970 18 R CA 0.334 56.430 56.100 -0.005 0.000 1.102 18 R CB 0.806 31.104 30.300 -0.004 0.000 1.246 18 R HN 0.078 nan 8.270 nan 0.000 0.539 19 A N 0.916 123.729 122.820 -0.012 0.000 1.902 19 A HA -0.187 4.134 4.320 0.002 0.000 0.217 19 A C 2.134 179.711 177.584 -0.011 0.000 1.181 19 A CA 1.962 53.989 52.037 -0.017 0.000 0.623 19 A CB -0.471 18.516 19.000 -0.021 0.000 0.818 19 A HN 0.253 nan 8.150 nan 0.000 0.443 20 S N -0.402 115.294 115.700 -0.007 0.000 2.359 20 S HA -0.096 4.375 4.470 0.002 0.000 0.224 20 S C 2.207 176.808 174.600 0.003 0.000 1.035 20 S CA 1.772 59.971 58.200 -0.003 0.000 1.018 20 S CB -0.512 62.686 63.200 -0.003 0.000 0.876 20 S HN 0.842 nan 8.310 nan 0.000 0.448 21 A N 1.239 124.060 122.820 0.002 0.000 1.902 21 A HA 0.001 4.322 4.320 0.002 0.000 0.217 21 A C 2.161 179.754 177.584 0.015 0.000 1.181 21 A CA 1.664 53.704 52.037 0.005 0.000 0.623 21 A CB -0.896 18.105 19.000 0.002 0.000 0.818 21 A HN 0.579 nan 8.150 nan 0.000 0.443 22 L N 0.087 121.318 121.223 0.013 0.000 2.046 22 L HA -0.129 4.212 4.340 0.002 0.000 0.208 22 L C 2.247 179.149 176.870 0.054 0.000 1.077 22 L CA 2.667 57.523 54.840 0.027 0.000 0.747 22 L CB -0.616 41.443 42.059 0.000 0.000 0.896 22 L HN 0.468 nan 8.230 nan 0.000 0.432 23 K N -0.817 119.601 120.400 0.030 0.000 2.032 23 K HA -0.199 4.122 4.320 0.002 0.000 0.209 23 K C 1.950 178.595 176.600 0.076 0.000 1.048 23 K CA 1.620 57.935 56.287 0.047 0.000 0.927 23 K CB -0.062 32.448 32.500 0.017 0.000 0.712 23 K HN 0.351 nan 8.250 nan 0.000 0.441 24 E N 1.151 121.378 120.200 0.045 0.000 2.051 24 E HA -0.183 4.168 4.350 0.002 0.000 0.192 24 E C 1.824 178.446 176.600 0.037 0.000 0.991 24 E CA 1.221 57.641 56.400 0.033 0.000 0.799 24 E CB -0.297 29.413 29.700 0.015 0.000 0.748 24 E HN 0.429 nan 8.360 nan 0.000 0.449 25 D N -0.142 120.284 120.400 0.043 0.000 2.117 25 D HA -0.148 4.493 4.640 0.002 0.000 0.198 25 D C 1.937 178.265 176.300 0.046 0.000 0.982 25 D CA 0.745 54.764 54.000 0.031 0.000 0.828 25 D CB -0.412 40.404 40.800 0.027 0.000 0.967 25 D HN 0.201 nan 8.370 nan 0.000 0.464 26 Y N 1.988 122.272 120.300 -0.027 0.000 2.181 26 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 26 Y C 2.138 178.023 175.900 -0.025 0.000 1.146 26 Y CA 1.592 59.676 58.100 -0.027 0.000 1.164 26 Y CB 0.084 38.531 38.460 -0.022 0.000 0.982 26 Y HN -0.031 nan 8.280 nan 0.000 0.515 27 E N -0.347 119.915 120.200 0.104 0.000 2.106 27 E HA -0.174 4.177 4.350 0.002 0.000 0.192 27 E C 2.338 178.909 176.600 -0.048 0.000 0.984 27 E CA 0.804 57.220 56.400 0.027 0.000 0.806 27 E CB -0.274 29.461 29.700 0.059 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 A N 1.502 124.297 122.820 -0.041 0.000 1.873 28 A HA -0.155 4.166 4.320 0.002 0.000 0.215 28 A C 2.185 179.712 177.584 -0.094 0.000 1.186 28 A CA 0.982 52.986 52.037 -0.055 0.000 0.616 28 A CB -0.517 18.459 19.000 -0.040 0.000 0.823 28 A HN 0.216 nan 8.150 nan 0.000 0.442 29 L N 0.247 121.390 121.223 -0.134 0.000 2.083 29 L HA -0.001 4.340 4.340 0.002 0.000 0.209 29 L C 2.339 179.080 176.870 -0.215 0.000 1.083 29 L CA 2.202 56.938 54.840 -0.174 0.000 0.752 29 L CB -1.071 40.862 42.059 -0.210 0.000 0.899 29 L HN 0.300 nan 8.230 nan 0.000 0.433 30 G N -1.056 107.576 108.800 -0.279 0.000 2.418 30 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 30 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 30 G C 1.592 176.410 174.900 -0.136 0.000 1.158 30 G CA 0.786 45.736 45.100 -0.251 0.000 0.771 30 G HN 0.621 nan 8.290 nan 0.000 0.545 31 A N 1.070 123.829 122.820 -0.102 0.000 1.898 31 A HA -0.100 4.220 4.320 0.002 0.000 0.216 31 A C 2.213 179.757 177.584 -0.067 0.000 1.181 31 A CA 1.848 53.844 52.037 -0.067 0.000 0.620 31 A CB -0.590 18.380 19.000 -0.050 0.000 0.819 31 A HN 0.449 nan 8.150 nan 0.000 0.442 32 N N 0.423 119.076 118.700 -0.078 0.000 2.084 32 N HA -0.124 4.617 4.740 0.002 0.000 0.190 32 N C 1.757 177.225 175.510 -0.071 0.000 1.030 32 N CA 1.647 54.654 53.050 -0.070 0.000 0.849 32 N CB -0.260 38.181 38.487 -0.078 0.000 1.012 32 N HN 0.501 nan 8.380 nan 0.000 0.423 33 L N 0.748 121.917 121.223 -0.089 0.000 2.093 33 L HA -0.077 4.264 4.340 0.002 0.000 0.208 33 L C 2.734 179.567 176.870 -0.062 0.000 1.085 33 L CA 1.045 55.837 54.840 -0.081 0.000 0.755 33 L CB -0.525 41.470 42.059 -0.106 0.000 0.904 33 L HN 0.185 nan 8.230 nan 0.000 0.435 34 A N 0.222 123.004 122.820 -0.062 0.000 1.902 34 A HA -0.207 4.114 4.320 0.002 0.000 0.217 34 A C 2.367 179.930 177.584 -0.035 0.000 1.181 34 A CA 1.406 53.416 52.037 -0.045 0.000 0.623 34 A CB -0.462 18.513 19.000 -0.042 0.000 0.818 34 A HN 0.320 nan 8.150 nan 0.000 0.443 35 R N -0.846 119.632 120.500 -0.037 0.000 2.152 35 R HA -0.038 4.303 4.340 0.002 0.000 0.232 35 R C 1.592 177.877 176.300 -0.025 0.000 1.117 35 R CA 1.251 57.334 56.100 -0.029 0.000 0.981 35 R CB -0.157 30.125 30.300 -0.030 0.000 0.870 35 R HN 0.448 nan 8.270 nan 0.000 0.451 36 R N -0.505 119.977 120.500 -0.030 0.000 2.334 36 R HA 0.113 4.454 4.340 0.002 0.000 0.220 36 R C 0.702 176.990 176.300 -0.021 0.000 0.917 36 R CA 0.455 56.541 56.100 -0.024 0.000 1.073 36 R CB 0.767 31.049 30.300 -0.029 0.000 1.056 36 R HN 0.294 nan 8.270 nan 0.000 0.506 37 G N 0.674 109.460 108.800 -0.023 0.000 2.160 37 G HA2 -0.245 3.715 3.960 0.002 0.000 0.251 37 G HA3 -0.245 3.715 3.960 0.002 0.000 0.251 37 G C -0.072 174.814 174.900 -0.024 0.000 1.008 37 G CA 0.133 45.221 45.100 -0.020 0.000 0.724 37 G HN 0.161 nan 8.290 nan 0.000 0.514 38 V N 0.204 120.098 119.914 -0.032 0.000 2.555 38 V HA 0.563 4.684 4.120 0.002 0.000 0.302 38 V C -0.266 175.801 176.094 -0.044 0.000 1.038 38 V CA -0.716 61.562 62.300 -0.038 0.000 0.887 38 V CB 2.026 33.821 31.823 -0.047 0.000 0.991 38 V HN 0.319 nan 8.190 nan 0.000 0.434 39 D N 3.203 123.581 120.400 -0.035 0.000 2.380 39 D HA 0.215 4.856 4.640 0.002 0.000 0.230 39 D C 0.948 177.223 176.300 -0.040 0.000 1.154 39 D CA -0.180 53.801 54.000 -0.031 0.000 0.859 39 D CB 1.107 41.899 40.800 -0.013 0.000 1.045 39 D HN 0.528 nan 8.370 nan 0.000 0.495 40 I N 3.038 123.566 120.570 -0.070 0.000 2.315 40 I HA -0.260 3.911 4.170 0.002 0.000 0.251 40 I C 1.754 177.866 176.117 -0.010 0.000 1.125 40 I CA 1.313 62.552 61.300 -0.102 0.000 1.392 40 I CB 0.263 38.106 38.000 -0.261 0.000 1.065 40 I HN 0.428 nan 8.210 nan 0.000 0.424 41 E N 1.389 121.611 120.200 0.036 0.000 2.110 41 E HA -0.206 4.144 4.350 0.002 0.000 0.193 41 E C 1.976 178.607 176.600 0.052 0.000 0.988 41 E CA 1.706 58.156 56.400 0.083 0.000 0.804 41 E CB -0.291 29.452 29.700 0.072 0.000 0.745 41 E HN 0.549 nan 8.360 nan 0.000 0.458 42 A N 0.026 122.860 122.820 0.024 0.000 1.930 42 A HA -0.095 4.225 4.320 0.002 0.000 0.217 42 A C 2.447 180.037 177.584 0.010 0.000 1.175 42 A CA 1.544 53.592 52.037 0.017 0.000 0.627 42 A CB -0.587 18.416 19.000 0.005 0.000 0.815 42 A HN 0.198 nan 8.150 nan 0.000 0.443 43 V N -0.460 119.449 119.914 -0.009 0.000 2.307 43 V HA -0.199 3.922 4.120 0.002 0.000 0.245 43 V C 2.703 178.798 176.094 0.002 0.000 1.045 43 V CA 2.399 64.677 62.300 -0.036 0.000 1.024 43 V CB -1.410 30.371 31.823 -0.069 0.000 0.651 43 V HN 0.567 nan 8.190 nan 0.000 0.449 44 T N 0.733 115.313 114.554 0.044 0.000 2.720 44 T HA -0.196 4.155 4.350 0.002 0.000 0.268 44 T C 2.066 176.803 174.700 0.062 0.000 1.037 44 T CA 1.698 63.845 62.100 0.079 0.000 1.144 44 T CB -0.476 68.485 68.868 0.155 0.000 0.864 44 T HN 0.567 nan 8.240 nan 0.000 0.444 45 A N 1.604 124.458 122.820 0.057 0.000 1.933 45 A HA -0.128 4.193 4.320 0.002 0.000 0.218 45 A C 2.281 179.901 177.584 0.060 0.000 1.175 45 A CA 1.515 53.583 52.037 0.052 0.000 0.628 45 A CB -0.372 18.657 19.000 0.049 0.000 0.814 45 A HN 0.459 nan 8.150 nan 0.000 0.444 46 K N -0.609 119.837 120.400 0.075 0.000 2.076 46 K HA 0.011 4.332 4.320 0.002 0.000 0.204 46 K C 1.864 178.588 176.600 0.206 0.000 1.051 46 K CA 1.142 57.513 56.287 0.139 0.000 0.949 46 K CB -0.262 32.325 32.500 0.145 0.000 0.726 46 K HN 0.291 nan 8.250 nan 0.000 0.443 47 V N 2.795 122.805 119.914 0.160 0.000 2.343 47 V HA -0.250 3.871 4.120 0.002 0.000 0.247 47 V C 2.298 178.426 176.094 0.057 0.000 1.051 47 V CA 2.139 64.535 62.300 0.160 0.000 1.036 47 V CB -0.635 31.226 31.823 0.064 0.000 0.654 47 V HN 0.482 nan 8.190 nan 0.000 0.451 48 E N 0.540 120.757 120.200 0.028 0.000 2.409 48 E HA -0.217 4.134 4.350 0.002 0.000 0.198 48 E C 1.654 178.190 176.600 -0.107 0.000 1.024 48 E CA 1.077 57.478 56.400 0.003 0.000 0.861 48 E CB -0.184 29.537 29.700 0.035 0.000 0.788 48 E HN 0.569 nan 8.360 nan 0.000 0.521 49 K N 0.032 120.308 120.400 -0.206 0.000 2.358 49 K HA 0.138 4.459 4.320 0.002 0.000 0.200 49 K C -0.421 175.576 176.600 -1.005 0.000 1.030 49 K CA -0.393 55.593 56.287 -0.501 0.000 1.097 49 K CB 0.310 32.712 32.500 -0.164 0.000 0.862 49 K HN 0.043 nan 8.250 nan 0.000 0.534 50 F N 1.561 121.010 119.950 -0.836 0.000 2.424 50 F HA 0.308 4.836 4.527 0.001 0.000 0.356 50 F C -0.687 174.649 175.800 -0.772 0.000 1.110 50 F CA -0.858 56.666 58.000 -0.793 0.000 1.161 50 F CB 0.340 38.913 39.000 -0.712 0.000 1.115 50 F HN -0.227 nan 8.300 nan 0.000 0.507 51 F N 5.271 124.790 119.950 -0.718 0.000 2.546 51 F HA 0.679 5.207 4.527 0.001 0.000 0.320 51 F C -0.573 174.951 175.800 -0.459 0.000 1.076 51 F CA -1.406 56.352 58.000 -0.405 0.000 0.928 51 F CB 1.621 40.477 39.000 -0.239 0.000 1.189 51 F HN 0.238 nan 8.300 nan 0.000 0.465 52 V N 1.963 121.909 119.914 0.053 0.000 2.686 52 V HA 0.856 4.977 4.120 0.002 0.000 0.306 52 V C -0.739 175.409 176.094 0.089 0.000 1.065 52 V CA -0.791 61.581 62.300 0.120 0.000 0.894 52 V CB 1.550 33.507 31.823 0.224 0.000 1.004 52 V HN 1.047 nan 8.190 nan 0.000 0.424 53 A N 5.747 128.618 122.820 0.084 0.000 2.425 53 A HA 0.643 4.964 4.320 0.002 0.000 0.249 53 A C -0.049 177.511 177.584 -0.041 0.000 1.084 53 A CA 0.166 52.206 52.037 0.006 0.000 0.781 53 A CB 0.660 19.669 19.000 0.014 0.000 1.019 53 A HN 1.812 nan 8.150 nan 0.000 0.490 54 V N 0.835 120.685 119.914 -0.105 0.000 2.481 54 V HA 0.643 4.764 4.120 0.002 0.000 0.286 54 V C -2.488 173.423 176.094 -0.306 0.000 1.042 54 V CA -2.381 59.814 62.300 -0.176 0.000 0.928 54 V CB 1.320 33.050 31.823 -0.155 0.000 0.986 54 V HN 0.779 nan 8.190 nan 0.000 0.462 55 P HA 0.199 nan 4.420 nan 0.000 0.281 55 P C 0.852 177.702 177.300 -0.750 0.000 1.252 55 P CA -0.036 62.404 63.100 -1.099 0.000 0.778 55 P CB 1.752 32.316 31.700 -1.893 0.000 0.895 56 S N 2.890 118.337 115.700 -0.420 0.000 2.399 56 S HA -0.179 4.292 4.470 0.002 0.000 0.231 56 S C 1.469 176.085 174.600 0.026 0.000 1.022 56 S CA 0.728 58.897 58.200 -0.052 0.000 0.983 56 S CB -1.407 61.904 63.200 0.186 0.000 0.803 56 S HN 0.695 nan 8.310 nan 0.000 0.480 57 W N 1.792 123.162 121.300 0.117 0.000 3.077 57 W HA 0.567 5.228 4.660 0.002 0.000 0.245 57 W C 1.664 178.118 176.519 -0.109 0.000 1.316 57 W CA -0.280 57.084 57.345 0.032 0.000 1.537 57 W CB -0.700 28.851 29.460 0.153 0.000 1.131 57 W HN 0.206 nan 8.180 nan 0.000 0.695 58 G N 1.212 109.783 108.800 -0.381 0.000 2.662 58 G HA2 -0.060 3.901 3.960 0.002 0.000 0.212 58 G HA3 -0.060 3.901 3.960 0.002 0.000 0.212 58 G C 1.236 176.161 174.900 0.042 0.000 1.141 58 G CA 0.867 45.843 45.100 -0.208 0.000 0.797 58 G HN 0.403 nan 8.290 nan 0.000 0.531 59 V N -1.318 118.584 119.914 -0.020 0.000 3.461 59 V HA 0.407 4.528 4.120 0.002 0.000 0.267 59 V C 1.162 177.298 176.094 0.071 0.000 1.186 59 V CA 0.300 62.606 62.300 0.011 0.000 1.154 59 V CB -0.548 31.274 31.823 -0.002 0.000 0.802 59 V HN 0.204 nan 8.190 nan 0.000 0.474 60 G N 0.049 108.907 108.800 0.097 0.000 2.371 60 G HA2 0.494 4.455 3.960 0.002 0.000 0.326 60 G HA3 0.494 4.455 3.960 0.002 0.000 0.326 60 G C -0.275 174.719 174.900 0.157 0.000 1.127 60 G CA -0.367 44.798 45.100 0.109 0.000 0.885 60 G HN 0.176 nan 8.290 nan 0.000 0.477 61 T N 1.051 115.695 114.554 0.150 0.000 2.934 61 T HA 0.400 4.751 4.350 0.002 0.000 0.306 61 T C 1.093 175.913 174.700 0.199 0.000 1.042 61 T CA 0.716 62.927 62.100 0.186 0.000 1.145 61 T CB 1.026 69.992 68.868 0.163 0.000 0.982 61 T HN 0.710 nan 8.240 nan 0.000 0.544 62 G N 0.866 109.823 108.800 0.261 0.000 2.568 62 G HA2 0.747 4.708 3.960 0.002 0.000 0.293 62 G HA3 0.747 4.708 3.960 0.002 0.000 0.293 62 G C -0.063 174.915 174.900 0.129 0.000 1.347 62 G CA -0.333 44.934 45.100 0.278 0.000 1.039 62 G HN 1.000 nan 8.290 nan 0.000 0.523 63 G N -2.130 106.677 108.800 0.010 0.000 2.645 63 G HA2 0.675 4.636 3.960 0.002 0.000 0.292 63 G HA3 0.675 4.636 3.960 0.002 0.000 0.292 63 G C -0.444 174.417 174.900 -0.065 0.000 1.415 63 G CA 0.399 45.492 45.100 -0.011 0.000 0.785 63 G HN 1.116 nan 8.290 nan 0.000 0.483 64 T N -2.845 111.704 114.554 -0.010 0.000 2.870 64 T HA 0.458 4.809 4.350 0.002 0.000 0.277 64 T C 1.460 176.132 174.700 -0.048 0.000 1.000 64 T CA -0.141 61.961 62.100 0.004 0.000 0.982 64 T CB 1.612 70.568 68.868 0.147 0.000 1.249 64 T HN 0.808 nan 8.240 nan 0.000 0.589 65 R N -0.701 119.736 120.500 -0.105 0.000 2.280 65 R HA 0.136 4.477 4.340 0.002 0.000 0.207 65 R C 1.154 177.256 176.300 -0.330 0.000 1.043 65 R CA 0.968 56.926 56.100 -0.237 0.000 1.006 65 R CB -0.653 29.453 30.300 -0.323 0.000 0.885 65 R HN 0.495 nan 8.270 nan 0.000 0.467 66 F N 0.952 120.894 119.950 -0.013 0.000 2.387 66 F HA 0.385 4.913 4.527 0.001 0.000 0.294 66 F C 1.079 176.842 175.800 -0.061 0.000 1.093 66 F CA 0.623 58.616 58.000 -0.011 0.000 1.420 66 F CB 0.419 39.431 39.000 0.020 0.000 1.086 66 F HN 0.216 nan 8.300 nan 0.000 0.531 67 A N -0.438 122.403 122.820 0.034 0.000 2.549 67 A HA 0.630 4.951 4.320 0.002 0.000 0.291 67 A C -1.211 176.159 177.584 -0.357 0.000 1.034 67 A CA -0.848 51.049 52.037 -0.233 0.000 0.655 67 A CB 0.993 19.743 19.000 -0.416 0.000 1.299 67 A HN 0.043 nan 8.150 nan 0.000 0.427 68 R N 0.319 120.510 120.500 -0.514 0.000 2.561 68 R HA 0.703 5.044 4.340 0.002 0.000 0.297 68 R C -2.081 173.924 176.300 -0.493 0.000 0.969 68 R CA -0.488 55.406 56.100 -0.343 0.000 0.879 68 R CB 0.853 31.060 30.300 -0.155 0.000 1.178 68 R HN 0.570 nan 8.270 nan 0.000 0.445 69 F N 5.777 125.762 119.950 0.059 0.000 2.453 69 F HA 0.343 4.871 4.527 0.001 0.000 0.358 69 F C -1.723 174.114 175.800 0.060 0.000 1.129 69 F CA -2.126 55.908 58.000 0.057 0.000 1.200 69 F CB 1.114 40.150 39.000 0.059 0.000 1.431 69 F HN 0.300 nan 8.300 nan 0.000 0.503 70 P HA 0.186 nan 4.420 nan 0.000 0.269 70 P C 0.335 177.716 177.300 0.135 0.000 1.209 70 P CA 0.135 63.314 63.100 0.130 0.000 0.776 70 P CB 1.502 33.251 31.700 0.081 0.000 0.876 71 G N 1.182 110.053 108.800 0.117 0.000 2.606 71 G HA2 0.538 4.499 3.960 0.002 0.000 0.262 71 G HA3 0.538 4.499 3.960 0.002 0.000 0.262 71 G C -0.292 174.656 174.900 0.080 0.000 1.394 71 G CA -0.401 44.760 45.100 0.102 0.000 1.044 71 G HN 0.647 nan 8.290 nan 0.000 0.553 72 T N -3.439 111.156 114.554 0.068 0.000 2.899 72 T HA 0.452 4.802 4.350 0.002 0.000 0.284 72 T C 1.208 175.936 174.700 0.047 0.000 1.004 72 T CA 0.719 62.849 62.100 0.049 0.000 1.043 72 T CB 1.058 69.946 68.868 0.035 0.000 1.013 72 T HN 2.165 nan 8.240 nan 0.000 0.518 73 G N 1.267 110.083 108.800 0.028 0.000 2.305 73 G HA2 -0.197 3.764 3.960 0.002 0.000 0.287 73 G HA3 -0.197 3.764 3.960 0.002 0.000 0.287 73 G C -0.069 174.859 174.900 0.046 0.000 1.036 73 G CA -0.155 44.956 45.100 0.018 0.000 0.887 73 G HN 0.876 nan 8.290 nan 0.000 0.505 74 E N 0.935 121.168 120.200 0.054 0.000 2.376 74 E HA 0.181 4.532 4.350 0.002 0.000 0.266 74 E C -1.616 175.022 176.600 0.064 0.000 1.009 74 E CA -1.462 54.977 56.400 0.065 0.000 0.902 74 E CB 0.774 30.510 29.700 0.060 0.000 0.972 74 E HN 0.361 nan 8.360 nan 0.000 0.439 75 P HA 0.075 nan 4.420 nan 0.000 0.268 75 P C 0.233 177.578 177.300 0.074 0.000 1.204 75 P CA 0.080 63.230 63.100 0.083 0.000 0.768 75 P CB 0.869 32.626 31.700 0.095 0.000 0.842 76 R N 1.860 122.409 120.500 0.082 0.000 2.075 76 R HA 0.150 4.491 4.340 0.002 0.000 0.226 76 R C 1.446 177.799 176.300 0.089 0.000 1.114 76 R CA 1.498 57.645 56.100 0.079 0.000 0.972 76 R CB -0.163 30.188 30.300 0.085 0.000 0.869 76 R HN 0.655 nan 8.270 nan 0.000 0.437 77 G N -0.940 107.927 108.800 0.112 0.000 2.815 77 G HA2 0.206 4.167 3.960 0.002 0.000 0.305 77 G HA3 0.206 4.167 3.960 0.002 0.000 0.305 77 G C -0.154 174.795 174.900 0.081 0.000 1.277 77 G CA -0.665 44.499 45.100 0.106 0.000 0.795 77 G HN 0.009 nan 8.290 nan 0.000 0.528 78 I N -0.458 120.110 120.570 -0.005 0.000 2.335 78 I HA 0.014 4.185 4.170 0.002 0.000 0.251 78 I C 2.199 178.241 176.117 -0.126 0.000 1.129 78 I CA 1.371 62.614 61.300 -0.095 0.000 1.402 78 I CB -0.414 37.445 38.000 -0.235 0.000 1.069 78 I HN 0.368 nan 8.210 nan 0.000 0.424 79 F N 0.689 120.705 119.950 0.111 0.000 2.146 79 F HA -0.156 4.372 4.527 0.002 0.000 0.298 79 F C 2.352 178.208 175.800 0.093 0.000 1.096 79 F CA 1.502 59.561 58.000 0.099 0.000 1.275 79 F CB -0.987 38.062 39.000 0.082 0.000 1.008 79 F HN 0.101 nan 8.300 nan 0.000 0.480 80 D N 0.204 120.752 120.400 0.247 0.000 2.117 80 D HA -0.116 4.525 4.640 0.002 0.000 0.198 80 D C 2.125 178.515 176.300 0.150 0.000 0.982 80 D CA 1.078 55.185 54.000 0.179 0.000 0.828 80 D CB -0.252 40.633 40.800 0.141 0.000 0.967 80 D HN 0.227 nan 8.370 nan 0.000 0.464 81 K N 0.180 120.652 120.400 0.121 0.000 2.097 81 K HA -0.049 4.272 4.320 0.002 0.000 0.206 81 K C 2.275 178.923 176.600 0.079 0.000 1.049 81 K CA 0.554 56.896 56.287 0.092 0.000 0.933 81 K CB -0.084 32.465 32.500 0.082 0.000 0.717 81 K HN 0.155 nan 8.250 nan 0.000 0.442 82 L N 1.076 122.355 121.223 0.093 0.000 2.046 82 L HA -0.217 4.124 4.340 0.002 0.000 0.208 82 L C 1.857 178.770 176.870 0.073 0.000 1.077 82 L CA 1.087 55.974 54.840 0.079 0.000 0.747 82 L CB -0.467 41.668 42.059 0.127 0.000 0.896 82 L HN 0.179 nan 8.230 nan 0.000 0.432 83 D N 0.096 120.570 120.400 0.124 0.000 2.123 83 D HA -0.185 4.456 4.640 0.002 0.000 0.196 83 D C 1.767 178.144 176.300 0.127 0.000 0.992 83 D CA 1.267 55.349 54.000 0.136 0.000 0.833 83 D CB -0.192 40.721 40.800 0.188 0.000 0.954 83 D HN 0.299 nan 8.370 nan 0.000 0.455 84 D N -0.434 120.050 120.400 0.142 0.000 2.149 84 D HA -0.068 4.572 4.640 0.002 0.000 0.201 84 D C 2.128 178.413 176.300 -0.026 0.000 0.972 84 D CA 0.402 54.469 54.000 0.111 0.000 0.835 84 D CB -0.505 40.385 40.800 0.150 0.000 0.966 84 D HN 0.210 nan 8.370 nan 0.000 0.476 85 C N 1.021 120.303 119.300 -0.030 0.000 2.422 85 C HA 0.011 4.472 4.460 0.002 0.000 0.279 85 C C 2.836 177.760 174.990 -0.109 0.000 1.305 85 C CA 0.598 59.566 59.018 -0.083 0.000 1.757 85 C CB -0.971 26.720 27.740 -0.081 0.000 1.962 85 C HN 0.352 nan 8.230 nan 0.000 0.499 86 A N 0.233 122.998 122.820 -0.091 0.000 1.972 86 A HA -0.099 4.222 4.320 0.002 0.000 0.219 86 A C 2.251 179.751 177.584 -0.140 0.000 1.169 86 A CA 2.000 53.968 52.037 -0.115 0.000 0.635 86 A CB -0.579 18.371 19.000 -0.083 0.000 0.810 86 A HN 0.384 nan 8.150 nan 0.000 0.446 87 V N 0.204 120.014 119.914 -0.174 0.000 2.358 87 V HA -0.258 3.863 4.120 0.002 0.000 0.246 87 V C 2.401 178.393 176.094 -0.170 0.000 1.047 87 V CA 1.993 64.158 62.300 -0.225 0.000 1.035 87 V CB -0.667 30.907 31.823 -0.415 0.000 0.658 87 V HN 0.590 nan 8.190 nan 0.000 0.452 88 I N 0.038 120.505 120.570 -0.173 0.000 2.226 88 I HA -0.289 3.882 4.170 0.002 0.000 0.245 88 I C 2.642 178.691 176.117 -0.113 0.000 1.100 88 I CA 1.837 63.044 61.300 -0.155 0.000 1.374 88 I CB -0.425 37.481 38.000 -0.157 0.000 1.057 88 I HN 0.356 nan 8.210 nan 0.000 0.413 89 Q N 1.211 120.941 119.800 -0.117 0.000 2.079 89 Q HA -0.258 4.083 4.340 0.002 0.000 0.200 89 Q C 2.152 178.100 176.000 -0.087 0.000 0.974 89 Q CA 1.776 57.516 55.803 -0.106 0.000 0.840 89 Q CB -0.401 28.251 28.738 -0.144 0.000 0.898 89 Q HN 0.468 nan 8.270 nan 0.000 0.430 90 Q N -0.551 119.192 119.800 -0.096 0.000 2.061 90 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 90 Q C 1.980 177.968 176.000 -0.019 0.000 0.984 90 Q CA 1.731 57.497 55.803 -0.062 0.000 0.846 90 Q CB -0.070 28.635 28.738 -0.055 0.000 0.902 90 Q HN 0.527 nan 8.270 nan 0.000 0.421 91 L N -0.485 120.720 121.223 -0.030 0.000 2.209 91 L HA -0.058 4.283 4.340 0.002 0.000 0.207 91 L C 2.522 179.385 176.870 -0.012 0.000 1.094 91 L CA 1.485 56.318 54.840 -0.012 0.000 0.790 91 L CB -0.315 41.734 42.059 -0.016 0.000 0.932 91 L HN 0.371 nan 8.230 nan 0.000 0.447 92 T N -5.022 109.519 114.554 -0.023 0.000 3.015 92 T HA 0.058 4.409 4.350 0.002 0.000 0.250 92 T C 1.146 175.862 174.700 0.026 0.000 1.057 92 T CA -0.364 61.732 62.100 -0.007 0.000 1.066 92 T CB 0.222 69.079 68.868 -0.019 0.000 0.959 92 T HN 0.101 nan 8.240 nan 0.000 0.488 93 R N 0.407 120.920 120.500 0.022 0.000 3.863 93 R HA -0.165 4.176 4.340 0.002 0.000 0.313 93 R C 0.850 177.252 176.300 0.169 0.000 1.202 93 R CA 0.886 57.023 56.100 0.061 0.000 0.852 93 R CB -2.433 27.913 30.300 0.076 0.000 1.292 93 R HN 0.721 nan 8.270 nan 0.000 0.519 94 A N -0.420 122.484 122.820 0.140 0.000 2.469 94 A HA 0.168 4.489 4.320 0.002 0.000 0.245 94 A C 0.859 178.561 177.584 0.197 0.000 1.221 94 A CA 0.799 52.988 52.037 0.253 0.000 0.946 94 A CB 0.516 19.605 19.000 0.149 0.000 1.049 94 A HN 0.289 nan 8.150 nan 0.000 0.529 95 T N -2.486 112.093 114.554 0.040 0.000 3.585 95 T HA 0.339 4.690 4.350 0.002 0.000 0.252 95 T C -1.866 172.745 174.700 -0.149 0.000 1.382 95 T CA -0.983 61.093 62.100 -0.040 0.000 1.584 95 T CB 0.948 69.783 68.868 -0.055 0.000 0.892 95 T HN 0.092 nan 8.240 nan 0.000 0.671 96 P HA 0.013 nan 4.420 nan 0.000 0.226 96 P C -0.198 176.920 177.300 -0.304 0.000 1.153 96 P CA 0.510 63.403 63.100 -0.344 0.000 0.777 96 P CB 0.239 31.594 31.700 -0.576 0.000 0.794 97 N N -0.256 118.296 118.700 -0.245 0.000 2.319 97 N HA 0.330 5.071 4.740 0.002 0.000 0.305 97 N C -0.797 174.613 175.510 -0.168 0.000 1.103 97 N CA -0.603 52.313 53.050 -0.224 0.000 0.815 97 N CB 2.669 41.060 38.487 -0.160 0.000 1.288 97 N HN -0.237 nan 8.380 nan 0.000 0.493 98 V N 0.733 120.543 119.914 -0.172 0.000 2.581 98 V HA 0.394 4.515 4.120 0.002 0.000 0.303 98 V C 0.121 176.252 176.094 0.063 0.000 1.041 98 V CA -0.706 61.548 62.300 -0.076 0.000 0.907 98 V CB 1.838 33.622 31.823 -0.065 0.000 0.994 98 V HN 0.584 nan 8.190 nan 0.000 0.442 99 S N 5.114 120.824 115.700 0.018 0.000 2.438 99 S HA 0.637 5.108 4.470 0.002 0.000 0.293 99 S C -0.344 174.398 174.600 0.237 0.000 1.141 99 S CA -0.450 57.819 58.200 0.115 0.000 1.080 99 S CB 0.522 63.752 63.200 0.050 0.000 0.978 99 S HN 0.466 nan 8.310 nan 0.000 0.479 100 L N 3.398 124.801 121.223 0.300 0.000 2.360 100 L HA 0.503 4.844 4.340 0.002 0.000 0.271 100 L C 0.097 177.205 176.870 0.396 0.000 1.057 100 L CA -0.717 54.323 54.840 0.333 0.000 0.803 100 L CB 0.809 42.967 42.059 0.166 0.000 1.207 100 L HN 0.576 nan 8.230 nan 0.000 0.445 101 H N 3.397 122.697 119.070 0.384 0.000 2.658 101 H HA 0.455 5.012 4.556 0.002 0.000 0.337 101 H C -1.035 174.336 175.328 0.072 0.000 1.009 101 H CA -0.555 55.609 56.048 0.193 0.000 1.231 101 H CB 1.762 31.631 29.762 0.178 0.000 1.508 101 H HN 0.234 nan 8.280 nan 0.000 0.517 102 I N 6.884 127.522 120.570 0.114 0.000 2.412 102 I HA 0.192 4.363 4.170 0.002 0.000 0.296 102 I C -1.602 174.565 176.117 0.084 0.000 0.987 102 I CA -2.658 58.704 61.300 0.103 0.000 1.180 102 I CB 1.767 39.788 38.000 0.034 0.000 1.340 102 I HN 0.457 nan 8.210 nan 0.000 0.455 103 P HA -0.031 nan 4.420 nan 0.000 0.249 103 P C 1.110 178.546 177.300 0.226 0.000 1.229 103 P CA 0.421 63.593 63.100 0.121 0.000 0.788 103 P CB 0.207 31.970 31.700 0.105 0.000 1.072 104 W N 2.009 123.387 121.300 0.130 0.000 2.321 104 W HA -0.120 4.540 4.660 0.001 0.000 0.306 104 W C 1.028 177.611 176.519 0.108 0.000 1.217 104 W CA 1.201 58.616 57.345 0.116 0.000 1.257 104 W CB -1.640 27.907 29.460 0.144 0.000 1.145 104 W HN 0.129 nan 8.180 nan 0.000 0.509 105 D N -0.503 120.109 120.400 0.353 0.000 2.388 105 D HA 0.024 4.665 4.640 0.002 0.000 0.221 105 D C 0.402 176.743 176.300 0.069 0.000 1.133 105 D CA 0.011 54.120 54.000 0.182 0.000 0.831 105 D CB -0.192 40.722 40.800 0.190 0.000 0.962 105 D HN 0.076 nan 8.370 nan 0.000 0.502 106 K N 1.334 121.792 120.400 0.096 0.000 2.484 106 K HA 0.277 4.597 4.320 0.002 0.000 0.280 106 K C -0.422 176.195 176.600 0.029 0.000 1.013 106 K CA 0.130 56.448 56.287 0.051 0.000 1.029 106 K CB 0.365 32.908 32.500 0.072 0.000 0.902 106 K HN 0.078 nan 8.250 nan 0.000 0.481 107 A N 3.531 126.356 122.820 0.009 0.000 2.544 107 A HA 0.159 4.479 4.320 0.002 0.000 0.291 107 A C -1.678 175.938 177.584 0.054 0.000 1.055 107 A CA -0.877 51.189 52.037 0.048 0.000 0.651 107 A CB 0.614 19.612 19.000 -0.003 0.000 1.296 107 A HN 0.809 nan 8.150 nan 0.000 0.431 108 D N 0.889 121.358 120.400 0.116 0.000 2.451 108 D HA 0.283 4.924 4.640 0.002 0.000 0.254 108 D C -1.455 174.886 176.300 0.069 0.000 1.204 108 D CA -0.621 53.432 54.000 0.089 0.000 0.896 108 D CB 0.802 41.668 40.800 0.109 0.000 1.136 108 D HN 0.114 nan 8.370 nan 0.000 0.499 109 P HA -0.205 nan 4.420 nan 0.000 0.217 109 P C 0.851 178.160 177.300 0.016 0.000 1.151 109 P CA 1.547 64.633 63.100 -0.023 0.000 0.849 109 P CB 0.169 31.850 31.700 -0.032 0.000 0.787 110 K N -0.400 120.026 120.400 0.043 0.000 2.097 110 K HA -0.144 4.177 4.320 0.002 0.000 0.205 110 K C 2.017 178.676 176.600 0.099 0.000 1.050 110 K CA 1.254 57.577 56.287 0.060 0.000 0.938 110 K CB -0.249 32.279 32.500 0.047 0.000 0.718 110 K HN 0.314 nan 8.250 nan 0.000 0.442 111 E N 0.786 121.071 120.200 0.141 0.000 2.076 111 E HA -0.100 4.251 4.350 0.002 0.000 0.190 111 E C 2.113 178.921 176.600 0.347 0.000 0.979 111 E CA 0.626 57.157 56.400 0.219 0.000 0.807 111 E CB -0.021 29.844 29.700 0.275 0.000 0.761 111 E HN 0.200 nan 8.360 nan 0.000 0.454 112 L N 1.056 122.443 121.223 0.273 0.000 2.017 112 L HA -0.216 4.125 4.340 0.002 0.000 0.208 112 L C 2.579 179.619 176.870 0.284 0.000 1.073 112 L CA 1.154 56.109 54.840 0.192 0.000 0.745 112 L CB -0.352 41.632 42.059 -0.125 0.000 0.894 112 L HN 0.026 nan 8.230 nan 0.000 0.432 113 K N 0.492 121.002 120.400 0.184 0.000 2.097 113 K HA -0.121 4.200 4.320 0.002 0.000 0.206 113 K C 1.992 178.730 176.600 0.230 0.000 1.049 113 K CA 1.523 57.974 56.287 0.273 0.000 0.933 113 K CB -0.335 32.254 32.500 0.147 0.000 0.717 113 K HN 0.241 nan 8.250 nan 0.000 0.442 114 A N 0.570 123.496 122.820 0.177 0.000 1.877 114 A HA -0.146 4.175 4.320 0.002 0.000 0.216 114 A C 2.212 179.879 177.584 0.139 0.000 1.186 114 A CA 1.872 53.987 52.037 0.130 0.000 0.620 114 A CB -0.592 18.468 19.000 0.101 0.000 0.822 114 A HN 0.301 nan 8.150 nan 0.000 0.443 115 R N -0.007 120.618 120.500 0.208 0.000 2.092 115 R HA -0.029 4.312 4.340 0.002 0.000 0.231 115 R C 2.159 178.545 176.300 0.144 0.000 1.119 115 R CA 1.772 57.993 56.100 0.202 0.000 0.970 115 R CB -1.325 29.188 30.300 0.355 0.000 0.864 115 R HN 0.411 nan 8.270 nan 0.000 0.440 116 G N 0.352 109.263 108.800 0.184 0.000 2.446 116 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 116 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 116 G C 1.002 175.870 174.900 -0.052 0.000 1.168 116 G CA 1.047 46.147 45.100 -0.000 0.000 0.771 116 G HN 0.346 nan 8.290 nan 0.000 0.551 117 D N 1.109 121.518 120.400 0.014 0.000 2.144 117 D HA -0.068 4.573 4.640 0.002 0.000 0.199 117 D C 2.780 179.062 176.300 -0.031 0.000 0.984 117 D CA 1.251 55.242 54.000 -0.015 0.000 0.834 117 D CB -0.381 40.432 40.800 0.021 0.000 0.955 117 D HN 0.338 nan 8.370 nan 0.000 0.465 118 A N 0.456 123.273 122.820 -0.005 0.000 1.969 118 A HA -0.043 4.278 4.320 0.002 0.000 0.218 118 A C 2.245 179.796 177.584 -0.055 0.000 1.169 118 A CA 0.686 52.714 52.037 -0.015 0.000 0.635 118 A CB -0.461 18.549 19.000 0.015 0.000 0.810 118 A HN 0.204 nan 8.150 nan 0.000 0.445 119 L N -1.361 119.823 121.223 -0.064 0.000 2.567 119 L HA 0.231 4.572 4.340 0.002 0.000 0.225 119 L C 1.452 178.220 176.870 -0.169 0.000 1.119 119 L CA 0.464 55.240 54.840 -0.107 0.000 0.871 119 L CB -0.079 41.938 42.059 -0.070 0.000 1.036 119 L HN 0.541 nan 8.230 nan 0.000 0.459 120 G N 1.210 109.912 108.800 -0.163 0.000 2.212 120 G HA2 -0.252 3.709 3.960 0.002 0.000 0.255 120 G HA3 -0.252 3.709 3.960 0.002 0.000 0.255 120 G C -0.222 174.544 174.900 -0.223 0.000 1.062 120 G CA -0.097 44.890 45.100 -0.189 0.000 0.815 120 G HN 0.218 nan 8.290 nan 0.000 0.497 121 L N -0.402 120.672 121.223 -0.248 0.000 2.362 121 L HA 0.821 5.162 4.340 0.002 0.000 0.271 121 L C 0.964 177.544 176.870 -0.483 0.000 1.002 121 L CA -0.556 54.076 54.840 -0.347 0.000 0.818 121 L CB 2.057 43.903 42.059 -0.354 0.000 1.298 121 L HN 0.252 nan 8.230 nan 0.000 0.420 122 G N 0.618 109.115 108.800 -0.505 0.000 2.820 122 G HA2 0.732 4.693 3.960 0.002 0.000 0.291 122 G HA3 0.732 4.693 3.960 0.002 0.000 0.291 122 G C -1.538 172.921 174.900 -0.734 0.000 1.323 122 G CA -0.382 44.413 45.100 -0.508 0.000 1.055 122 G HN 0.261 nan 8.290 nan 0.000 0.520 123 F N -0.037 119.876 119.950 -0.061 0.000 2.518 123 F HA 0.365 4.893 4.527 0.001 0.000 0.323 123 F C 0.408 176.168 175.800 -0.066 0.000 1.129 123 F CA -0.902 57.069 58.000 -0.049 0.000 0.920 123 F CB 2.152 41.138 39.000 -0.024 0.000 1.160 123 F HN 0.381 nan 8.300 nan 0.000 0.440 124 D N 1.224 121.690 120.400 0.109 0.000 2.399 124 D HA 0.497 5.138 4.640 0.002 0.000 0.288 124 D C -0.046 176.276 176.300 0.036 0.000 1.197 124 D CA -0.221 53.804 54.000 0.042 0.000 1.081 124 D CB 1.206 42.032 40.800 0.044 0.000 1.139 124 D HN 0.606 nan 8.370 nan 0.000 0.554 125 A N 0.616 123.463 122.820 0.044 0.000 2.531 125 A HA 0.187 4.508 4.320 0.002 0.000 0.236 125 A C 0.581 178.211 177.584 0.077 0.000 1.062 125 A CA 0.036 52.086 52.037 0.021 0.000 0.760 125 A CB 0.107 19.206 19.000 0.165 0.000 0.995 125 A HN 0.414 nan 8.150 nan 0.000 0.501 126 M N 2.103 121.722 119.600 0.032 0.000 2.241 126 M HA 0.204 4.685 4.480 0.002 0.000 0.335 126 M C 0.007 176.334 176.300 0.045 0.000 1.122 126 M CA 0.207 55.547 55.300 0.065 0.000 1.164 126 M CB 0.179 32.833 32.600 0.090 0.000 1.459 126 M HN 0.662 nan 8.290 nan 0.000 0.461 127 N N 0.973 119.641 118.700 -0.055 0.000 2.399 127 N HA 0.300 5.041 4.740 0.002 0.000 0.284 127 N C -0.901 174.397 175.510 -0.353 0.000 1.025 127 N CA -0.224 52.669 53.050 -0.262 0.000 0.885 127 N CB 1.849 39.961 38.487 -0.625 0.000 1.339 127 N HN 0.629 nan 8.380 nan 0.000 0.487 128 S N 1.554 117.168 115.700 -0.142 0.000 2.632 128 S HA 0.337 4.808 4.470 0.002 0.000 0.271 128 S C -0.004 174.647 174.600 0.086 0.000 1.260 128 S CA -0.704 57.513 58.200 0.029 0.000 1.010 128 S CB 1.571 64.808 63.200 0.061 0.000 0.965 128 S HN 0.544 nan 8.310 nan 0.000 0.534 129 N N 0.847 119.620 118.700 0.121 0.000 2.617 129 N HA 0.247 4.988 4.740 0.002 0.000 0.263 129 N C -0.581 174.505 175.510 -0.706 0.000 1.074 129 N CA -0.383 52.377 53.050 -0.483 0.000 0.841 129 N CB 1.267 39.319 38.487 -0.725 0.000 1.221 129 N HN 0.854 nan 8.380 nan 0.000 0.529 130 T N 0.019 114.205 114.554 -0.614 0.000 3.331 130 T HA 0.226 4.577 4.350 0.002 0.000 0.282 130 T C 0.368 174.707 174.700 -0.602 0.000 1.010 130 T CA -0.500 61.099 62.100 -0.835 0.000 0.928 130 T CB -1.214 67.051 68.868 -1.005 0.000 1.154 130 T HN 0.260 nan 8.240 nan 0.000 0.516 131 F N 0.403 120.210 119.950 -0.238 0.000 2.683 131 F HA 0.673 5.201 4.527 0.002 0.000 0.306 131 F C 0.104 175.908 175.800 0.006 0.000 1.102 131 F CA -1.122 56.782 58.000 -0.159 0.000 1.244 131 F CB -0.235 38.630 39.000 -0.225 0.000 1.029 131 F HN 0.309 nan 8.300 nan 0.000 0.545 132 S N -1.355 114.315 115.700 -0.049 0.000 2.565 132 S HA 0.507 4.978 4.470 0.002 0.000 0.269 132 S C -1.789 172.838 174.600 0.044 0.000 1.153 132 S CA -0.934 57.294 58.200 0.046 0.000 0.835 132 S CB 2.123 65.343 63.200 0.034 0.000 1.122 132 S HN 0.011 nan 8.310 nan 0.000 0.462 133 D N 1.094 121.503 120.400 0.015 0.000 2.168 133 D HA 0.728 5.369 4.640 0.002 0.000 0.246 133 D C 0.042 176.314 176.300 -0.048 0.000 1.050 133 D CA -0.036 53.925 54.000 -0.064 0.000 0.857 133 D CB 1.756 42.499 40.800 -0.094 0.000 1.169 133 D HN 0.857 nan 8.370 nan 0.000 0.453 134 A N 2.640 125.415 122.820 -0.075 0.000 2.281 134 A HA 0.703 5.024 4.320 0.002 0.000 0.329 134 A C -2.389 175.168 177.584 -0.046 0.000 1.122 134 A CA -1.397 50.618 52.037 -0.037 0.000 0.850 134 A CB 0.270 19.249 19.000 -0.034 0.000 1.207 134 A HN 0.333 nan 8.150 nan 0.000 0.495 135 P HA 0.325 nan 4.420 nan 0.000 0.268 135 P C 0.894 178.170 177.300 -0.040 0.000 1.204 135 P CA 1.751 64.836 63.100 -0.026 0.000 0.768 135 P CB 0.677 32.373 31.700 -0.006 0.000 0.842 136 G N 1.444 110.213 108.800 -0.053 0.000 2.184 136 G HA2 -0.321 3.640 3.960 0.002 0.000 0.264 136 G HA3 -0.321 3.640 3.960 0.002 0.000 0.264 136 G C 0.322 175.166 174.900 -0.094 0.000 0.975 136 G CA 0.003 45.065 45.100 -0.063 0.000 0.642 136 G HN 0.667 nan 8.290 nan 0.000 0.536 137 Q N 0.159 119.890 119.800 -0.116 0.000 2.274 137 Q HA 0.544 4.885 4.340 0.002 0.000 0.280 137 Q C 1.741 177.610 176.000 -0.218 0.000 1.047 137 Q CA 0.620 56.321 55.803 -0.169 0.000 0.907 137 Q CB 0.695 29.303 28.738 -0.216 0.000 1.171 137 Q HN 0.685 nan 8.270 nan 0.000 0.381 138 A N 5.194 127.852 122.820 -0.269 0.000 1.897 138 A HA -0.069 4.252 4.320 0.002 0.000 0.215 138 A C 0.174 177.375 177.584 -0.638 0.000 1.181 138 A CA 1.006 52.778 52.037 -0.442 0.000 0.620 138 A CB 0.030 18.725 19.000 -0.508 0.000 0.821 138 A HN 0.800 nan 8.150 nan 0.000 0.443 139 H N -0.610 118.324 119.070 -0.227 0.000 2.547 139 H HA 0.409 4.966 4.556 0.001 0.000 0.342 139 H C -0.654 174.419 175.328 -0.425 0.000 1.048 139 H CA -0.541 55.347 56.048 -0.267 0.000 1.204 139 H CB 1.494 31.106 29.762 -0.251 0.000 1.493 139 H HN 0.239 nan 8.280 nan 0.000 0.511 140 S N 1.877 117.463 115.700 -0.191 0.000 2.576 140 S HA 0.063 4.534 4.470 0.002 0.000 0.276 140 S C 0.134 174.634 174.600 -0.167 0.000 1.339 140 S CA -0.338 57.723 58.200 -0.231 0.000 1.039 140 S CB 0.264 63.409 63.200 -0.092 0.000 0.902 140 S HN 0.447 nan 8.310 nan 0.000 0.516 141 Y N 2.744 123.037 120.300 -0.011 0.000 2.532 141 Y HA 0.295 4.846 4.550 0.001 0.000 0.283 141 Y C 1.782 177.690 175.900 0.014 0.000 1.181 141 Y CA -0.512 57.602 58.100 0.024 0.000 1.256 141 Y CB -0.525 37.917 38.460 -0.031 0.000 1.112 141 Y HN 0.743 nan 8.280 nan 0.000 0.521 142 K N 0.062 120.488 120.400 0.044 0.000 2.059 142 K HA -0.227 4.094 4.320 0.002 0.000 0.212 142 K C 0.267 176.715 176.600 -0.252 0.000 1.050 142 K CA 1.961 58.129 56.287 -0.198 0.000 0.927 142 K CB -0.196 32.025 32.500 -0.465 0.000 0.714 142 K HN 0.299 nan 8.250 nan 0.000 0.447 143 Y N -0.118 120.292 120.300 0.183 0.000 2.625 143 Y HA 0.346 4.896 4.550 0.001 0.000 0.285 143 Y C 0.602 176.511 175.900 0.015 0.000 1.168 143 Y CA 0.149 58.276 58.100 0.045 0.000 1.250 143 Y CB 0.935 39.339 38.460 -0.093 0.000 1.130 143 Y HN 0.331 nan 8.280 nan 0.000 0.526 144 G N -0.639 108.325 108.800 0.273 0.000 2.371 144 G HA2 0.194 4.155 3.960 0.002 0.000 0.663 144 G HA3 0.194 4.155 3.960 0.002 0.000 0.663 144 G C 0.005 175.101 174.900 0.327 0.000 1.311 144 G CA -0.245 44.986 45.100 0.218 0.000 0.985 144 G HN 0.318 nan 8.290 nan 0.000 0.566 145 S N -1.291 114.488 115.700 0.133 0.000 4.002 145 S HA 0.352 4.823 4.470 0.002 0.000 0.167 145 S C 2.012 176.640 174.600 0.046 0.000 0.914 145 S CA 0.583 58.776 58.200 -0.012 0.000 1.110 145 S CB -0.233 62.634 63.200 -0.555 0.000 1.714 145 S HN 0.943 nan 8.310 nan 0.000 0.858 146 L N 2.822 124.032 121.223 -0.022 0.000 2.265 146 L HA 0.063 4.404 4.340 0.002 0.000 0.215 146 L C 2.075 178.993 176.870 0.080 0.000 1.117 146 L CA 1.448 56.286 54.840 -0.003 0.000 0.782 146 L CB -0.501 41.512 42.059 -0.078 0.000 0.914 146 L HN 0.714 nan 8.230 nan 0.000 0.441 147 S N -3.284 112.507 115.700 0.152 0.000 2.650 147 S HA 0.057 4.528 4.470 0.002 0.000 0.240 147 S C 0.643 175.335 174.600 0.153 0.000 1.007 147 S CA -0.623 57.680 58.200 0.172 0.000 0.984 147 S CB -0.285 63.043 63.200 0.213 0.000 0.910 147 S HN 0.296 nan 8.310 nan 0.000 0.509 148 H N 2.818 121.937 119.070 0.081 0.000 2.871 148 H HA 0.068 4.625 4.556 0.002 0.000 0.355 148 H C 1.620 176.983 175.328 0.058 0.000 1.092 148 H CA 1.667 57.770 56.048 0.092 0.000 1.420 148 H CB 1.501 31.332 29.762 0.114 0.000 1.400 148 H HN 0.453 nan 8.280 nan 0.000 0.604 149 T N 1.097 115.677 114.554 0.045 0.000 2.915 149 T HA -0.171 4.180 4.350 0.002 0.000 0.269 149 T C 0.957 175.774 174.700 0.196 0.000 1.071 149 T CA 0.695 62.849 62.100 0.090 0.000 1.132 149 T CB -0.099 68.757 68.868 -0.019 0.000 0.878 149 T HN 0.439 nan 8.240 nan 0.000 0.479 150 N N 1.112 120.085 118.700 0.454 0.000 2.430 150 N HA 0.515 5.256 4.740 0.002 0.000 0.265 150 N C 1.114 176.626 175.510 0.004 0.000 1.100 150 N CA 0.364 53.500 53.050 0.144 0.000 0.961 150 N CB 1.048 39.538 38.487 0.005 0.000 1.075 150 N HN 0.226 nan 8.380 nan 0.000 0.478 151 A N 4.053 126.856 122.820 -0.029 0.000 1.908 151 A HA -0.145 4.176 4.320 0.002 0.000 0.218 151 A C 2.076 179.591 177.584 -0.115 0.000 1.181 151 A CA 1.959 53.966 52.037 -0.050 0.000 0.627 151 A CB -1.214 17.763 19.000 -0.039 0.000 0.818 151 A HN 0.781 nan 8.150 nan 0.000 0.445 152 A N -1.224 121.471 122.820 -0.209 0.000 2.019 152 A HA -0.064 4.257 4.320 0.002 0.000 0.219 152 A C 2.249 179.577 177.584 -0.427 0.000 1.164 152 A CA 2.233 54.076 52.037 -0.323 0.000 0.644 152 A CB -1.057 17.661 19.000 -0.469 0.000 0.805 152 A HN 0.456 nan 8.150 nan 0.000 0.449 153 T N -0.483 113.793 114.554 -0.464 0.000 2.812 153 T HA -0.075 4.276 4.350 0.002 0.000 0.264 153 T C 2.049 176.725 174.700 -0.040 0.000 1.042 153 T CA 1.237 63.151 62.100 -0.309 0.000 1.140 153 T CB -0.185 68.361 68.868 -0.538 0.000 0.870 153 T HN 0.520 nan 8.240 nan 0.000 0.445 154 R N 1.186 121.666 120.500 -0.033 0.000 2.081 154 R HA 0.055 4.396 4.340 0.002 0.000 0.235 154 R C 2.827 179.128 176.300 0.003 0.000 1.131 154 R CA 1.256 57.366 56.100 0.016 0.000 0.960 154 R CB -0.505 29.802 30.300 0.013 0.000 0.856 154 R HN 0.350 nan 8.270 nan 0.000 0.436 155 A N 1.245 124.052 122.820 -0.021 0.000 1.902 155 A HA -0.250 4.071 4.320 0.002 0.000 0.217 155 A C 2.139 179.739 177.584 0.027 0.000 1.181 155 A CA 1.447 53.478 52.037 -0.010 0.000 0.623 155 A CB -0.525 18.461 19.000 -0.024 0.000 0.818 155 A HN 0.393 nan 8.150 nan 0.000 0.443 156 Q N -0.549 119.285 119.800 0.056 0.000 2.124 156 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 156 Q C 2.150 178.251 176.000 0.168 0.000 0.977 156 Q CA 1.533 57.406 55.803 0.117 0.000 0.850 156 Q CB -0.330 28.500 28.738 0.154 0.000 0.901 156 Q HN 0.594 nan 8.270 nan 0.000 0.429 157 A N -0.001 122.923 122.820 0.173 0.000 1.898 157 A HA -0.109 4.212 4.320 0.002 0.000 0.216 157 A C 2.200 179.822 177.584 0.064 0.000 1.181 157 A CA 1.402 53.502 52.037 0.105 0.000 0.620 157 A CB -0.665 18.314 19.000 -0.036 0.000 0.819 157 A HN 0.299 nan 8.150 nan 0.000 0.442 158 V N 0.125 120.053 119.914 0.024 0.000 2.295 158 V HA -0.237 3.884 4.120 0.002 0.000 0.246 158 V C 2.633 178.724 176.094 -0.004 0.000 1.049 158 V CA 2.420 64.713 62.300 -0.013 0.000 1.024 158 V CB -0.684 31.120 31.823 -0.031 0.000 0.648 158 V HN 0.706 nan 8.190 nan 0.000 0.447 159 E N -0.056 120.157 120.200 0.022 0.000 2.110 159 E HA -0.262 4.089 4.350 0.002 0.000 0.193 159 E C 2.214 178.825 176.600 0.018 0.000 0.988 159 E CA 1.714 58.121 56.400 0.012 0.000 0.804 159 E CB -0.517 29.200 29.700 0.029 0.000 0.745 159 E HN 0.752 nan 8.360 nan 0.000 0.458 160 H N 0.054 119.117 119.070 -0.013 0.000 2.353 160 H HA -0.065 4.492 4.556 0.002 0.000 0.300 160 H C 1.645 176.946 175.328 -0.044 0.000 1.090 160 H CA 1.617 57.654 56.048 -0.018 0.000 1.327 160 H CB 0.054 29.819 29.762 0.005 0.000 1.383 160 H HN 0.196 nan 8.280 nan 0.000 0.508 161 N N 0.686 119.299 118.700 -0.144 0.000 2.188 161 N HA -0.109 4.632 4.740 0.002 0.000 0.184 161 N C 2.329 177.725 175.510 -0.190 0.000 1.018 161 N CA 0.864 53.802 53.050 -0.187 0.000 0.858 161 N CB -0.015 38.427 38.487 -0.074 0.000 0.989 161 N HN 0.386 nan 8.380 nan 0.000 0.426 162 L N 1.176 122.309 121.223 -0.151 0.000 2.141 162 L HA -0.115 4.226 4.340 0.002 0.000 0.209 162 L C 2.447 179.209 176.870 -0.180 0.000 1.094 162 L CA 0.974 55.717 54.840 -0.161 0.000 0.763 162 L CB -0.340 41.645 42.059 -0.123 0.000 0.908 162 L HN 0.223 nan 8.230 nan 0.000 0.437 163 E N -0.225 119.868 120.200 -0.178 0.000 2.106 163 E HA -0.218 4.133 4.350 0.002 0.000 0.192 163 E C 2.324 178.812 176.600 -0.186 0.000 0.984 163 E CA 1.363 57.665 56.400 -0.164 0.000 0.806 163 E CB 0.048 29.665 29.700 -0.139 0.000 0.750 163 E HN 0.536 nan 8.360 nan 0.000 0.458 164 C N 0.414 119.564 119.300 -0.251 0.000 2.425 164 C HA -0.087 4.374 4.460 0.002 0.000 0.277 164 C C 2.525 177.464 174.990 -0.085 0.000 1.280 164 C CA 0.356 59.263 59.018 -0.184 0.000 1.744 164 C CB -0.819 26.788 27.740 -0.221 0.000 1.989 164 C HN 0.490 nan 8.230 nan 0.000 0.491 165 I N 0.661 121.135 120.570 -0.161 0.000 2.252 165 I HA -0.162 4.009 4.170 0.002 0.000 0.245 165 I C 2.578 178.501 176.117 -0.324 0.000 1.102 165 I CA 1.306 62.405 61.300 -0.336 0.000 1.385 165 I CB -0.559 37.125 38.000 -0.526 0.000 1.064 165 I HN 0.323 nan 8.210 nan 0.000 0.414 166 E N 0.882 120.942 120.200 -0.234 0.000 2.077 166 E HA -0.180 4.170 4.350 0.002 0.000 0.193 166 E C 2.264 178.806 176.600 -0.098 0.000 0.989 166 E CA 1.319 57.615 56.400 -0.173 0.000 0.800 166 E CB -0.224 29.394 29.700 -0.138 0.000 0.746 166 E HN 0.546 nan 8.360 nan 0.000 0.452 167 I N 0.481 121.006 120.570 -0.075 0.000 2.252 167 I HA -0.159 4.012 4.170 0.002 0.000 0.245 167 I C 2.487 178.596 176.117 -0.013 0.000 1.102 167 I CA 1.219 62.487 61.300 -0.053 0.000 1.385 167 I CB -0.571 37.391 38.000 -0.063 0.000 1.064 167 I HN 0.105 nan 8.210 nan 0.000 0.414 168 G N 0.998 109.850 108.800 0.087 0.000 2.422 168 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 168 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 168 G C 1.719 176.810 174.900 0.317 0.000 1.146 168 G CA 0.551 45.802 45.100 0.251 0.000 0.769 168 G HN 0.322 nan 8.290 nan 0.000 0.547 169 K N 0.544 121.092 120.400 0.247 0.000 2.097 169 K HA 0.031 4.352 4.320 0.002 0.000 0.206 169 K C 2.800 179.459 176.600 0.097 0.000 1.049 169 K CA 1.037 57.430 56.287 0.177 0.000 0.933 169 K CB -0.162 32.302 32.500 -0.060 0.000 0.717 169 K HN 0.288 nan 8.250 nan 0.000 0.442 170 A N 1.379 124.221 122.820 0.036 0.000 2.067 170 A HA -0.030 4.291 4.320 0.002 0.000 0.217 170 A C 1.957 179.549 177.584 0.014 0.000 1.156 170 A CA 0.840 52.885 52.037 0.013 0.000 0.683 170 A CB -0.494 18.497 19.000 -0.015 0.000 0.808 170 A HN 0.457 nan 8.150 nan 0.000 0.455 171 I N -5.887 114.678 120.570 -0.008 0.000 3.968 171 I HA 0.505 4.676 4.170 0.002 0.000 0.328 171 I C 1.110 177.307 176.117 0.133 0.000 1.290 171 I CA 0.640 61.920 61.300 -0.034 0.000 1.163 171 I CB 0.392 38.141 38.000 -0.419 0.000 1.024 171 I HN 0.295 nan 8.210 nan 0.000 0.413 172 G N 1.545 110.421 108.800 0.127 0.000 2.148 172 G HA2 -0.243 3.718 3.960 0.002 0.000 0.203 172 G HA3 -0.243 3.718 3.960 0.002 0.000 0.203 172 G C 0.246 175.199 174.900 0.089 0.000 0.993 172 G CA 0.193 45.373 45.100 0.134 0.000 0.661 172 G HN 0.516 nan 8.290 nan 0.000 0.518 173 S N -0.353 115.392 115.700 0.074 0.000 2.592 173 S HA 0.637 5.107 4.470 0.002 0.000 0.271 173 S C 0.937 175.244 174.600 -0.488 0.000 1.326 173 S CA 0.084 58.213 58.200 -0.120 0.000 1.024 173 S CB 0.806 63.955 63.200 -0.085 0.000 0.921 173 S HN 0.177 nan 8.310 nan 0.000 0.527 174 K N 1.420 121.292 120.400 -0.881 0.000 2.536 174 K HA 0.481 4.802 4.320 0.002 0.000 0.203 174 K C -0.514 175.087 176.600 -1.666 0.000 1.063 174 K CA -0.014 55.426 56.287 -1.412 0.000 1.063 174 K CB 0.723 32.862 32.500 -0.602 0.000 0.843 174 K HN 0.600 nan 8.250 nan 0.000 0.521 175 A N 0.652 122.479 122.820 -1.655 0.000 2.597 175 A HA 0.649 4.970 4.320 0.002 0.000 0.292 175 A C -2.139 175.170 177.584 -0.459 0.000 1.057 175 A CA -0.740 50.746 52.037 -0.919 0.000 0.674 175 A CB 1.216 19.820 19.000 -0.661 0.000 1.278 175 A HN 0.086 nan 8.150 nan 0.000 0.416 176 L N 0.708 121.848 121.223 -0.138 0.000 2.381 176 L HA 0.781 5.122 4.340 0.002 0.000 0.274 176 L C -0.515 176.376 176.870 0.035 0.000 0.988 176 L CA 0.265 55.141 54.840 0.059 0.000 0.824 176 L CB 2.059 44.219 42.059 0.169 0.000 1.263 176 L HN 0.653 nan 8.230 nan 0.000 0.410 177 T N 4.585 119.215 114.554 0.125 0.000 2.767 177 T HA 0.578 4.929 4.350 0.002 0.000 0.284 177 T C -0.640 174.156 174.700 0.161 0.000 0.973 177 T CA -0.299 61.926 62.100 0.209 0.000 0.996 177 T CB 1.198 70.222 68.868 0.259 0.000 0.927 177 T HN 0.364 nan 8.240 nan 0.000 0.456 178 V N 4.561 124.585 119.914 0.183 0.000 2.313 178 V HA 0.435 4.556 4.120 0.002 0.000 0.278 178 V C -0.890 175.355 176.094 0.253 0.000 1.017 178 V CA -0.992 61.414 62.300 0.178 0.000 0.823 178 V CB 0.798 32.698 31.823 0.129 0.000 1.010 178 V HN 0.907 nan 8.190 nan 0.000 0.443 179 W N 8.412 129.782 121.300 0.118 0.000 2.600 179 W HA 0.811 5.472 4.660 0.001 0.000 0.325 179 W C -0.749 175.853 176.519 0.139 0.000 1.034 179 W CA -0.932 56.475 57.345 0.103 0.000 1.226 179 W CB 1.296 30.801 29.460 0.075 0.000 1.379 179 W HN 0.598 nan 8.180 nan 0.000 0.466 180 I N 2.846 122.865 120.570 -0.918 0.000 3.002 180 I HA 0.809 4.979 4.170 0.002 0.000 0.310 180 I C 0.795 176.154 176.117 -1.265 0.000 1.087 180 I CA -1.173 59.610 61.300 -0.862 0.000 1.017 180 I CB 2.145 39.953 38.000 -0.319 0.000 1.226 180 I HN 0.640 nan 8.210 nan 0.000 0.443 181 G N 1.235 109.523 108.800 -0.854 0.000 2.939 181 G HA2 0.043 4.003 3.960 0.002 0.000 0.210 181 G HA3 0.043 4.003 3.960 0.002 0.000 0.210 181 G C 0.019 174.734 174.900 -0.307 0.000 1.160 181 G CA -0.123 44.624 45.100 -0.588 0.000 0.770 181 G HN 0.735 nan 8.290 nan 0.000 0.543 182 D N 0.903 121.157 120.400 -0.243 0.000 2.752 182 D HA 0.388 5.029 4.640 0.002 0.000 0.225 182 D C 0.939 177.179 176.300 -0.100 0.000 1.104 182 D CA 1.843 55.776 54.000 -0.112 0.000 0.832 182 D CB 0.715 41.484 40.800 -0.052 0.000 1.161 182 D HN 0.385 nan 8.370 nan 0.000 0.505 183 G N 0.088 108.865 108.800 -0.037 0.000 2.392 183 G HA2 0.519 4.480 3.960 0.002 0.000 0.260 183 G HA3 0.519 4.480 3.960 0.002 0.000 0.260 183 G C -1.367 173.570 174.900 0.062 0.000 1.226 183 G CA -0.139 44.955 45.100 -0.010 0.000 0.913 183 G HN 0.805 nan 8.290 nan 0.000 0.483 184 S N -1.252 114.511 115.700 0.104 0.000 2.588 184 S HA 0.642 5.113 4.470 0.002 0.000 0.275 184 S C -0.386 174.314 174.600 0.167 0.000 1.130 184 S CA -0.692 57.620 58.200 0.186 0.000 0.855 184 S CB 2.192 65.572 63.200 0.300 0.000 1.116 184 S HN 0.411 nan 8.310 nan 0.000 0.472 185 N N -0.404 118.352 118.700 0.094 0.000 2.220 185 N HA 0.421 5.162 4.740 0.002 0.000 0.195 185 N C -1.409 173.772 175.510 -0.548 0.000 1.123 185 N CA 0.224 53.160 53.050 -0.189 0.000 0.874 185 N CB 0.009 38.279 38.487 -0.363 0.000 0.995 185 N HN 0.590 nan 8.380 nan 0.000 0.498 186 F N -0.180 119.847 119.950 0.129 0.000 2.591 186 F HA 0.450 4.977 4.527 0.001 0.000 0.309 186 F C -2.296 173.304 175.800 -0.333 0.000 1.098 186 F CA -2.496 55.437 58.000 -0.113 0.000 0.937 186 F CB 1.774 40.739 39.000 -0.058 0.000 1.250 186 F HN -0.305 nan 8.300 nan 0.000 0.447 187 P HA 0.222 nan 4.420 nan 0.000 0.265 187 P C 0.691 177.895 177.300 -0.160 0.000 1.193 187 P CA 1.268 64.030 63.100 -0.564 0.000 0.765 187 P CB 0.727 32.135 31.700 -0.486 0.000 0.823 188 G N 2.350 111.078 108.800 -0.120 0.000 2.320 188 G HA2 -0.370 3.591 3.960 0.002 0.000 0.242 188 G HA3 -0.370 3.591 3.960 0.002 0.000 0.242 188 G C 1.298 176.161 174.900 -0.062 0.000 1.033 188 G CA 0.521 45.557 45.100 -0.106 0.000 0.620 188 G HN 0.567 nan 8.290 nan 0.000 0.517 189 Q N 0.666 120.475 119.800 0.015 0.000 2.112 189 Q HA 0.046 4.387 4.340 0.002 0.000 0.206 189 Q C 0.964 176.972 176.000 0.013 0.000 0.987 189 Q CA 1.842 57.674 55.803 0.047 0.000 0.858 189 Q CB -0.102 28.745 28.738 0.180 0.000 0.905 189 Q HN 0.571 nan 8.270 nan 0.000 0.420 190 S N 0.561 116.278 115.700 0.028 0.000 2.566 190 S HA 0.307 4.778 4.470 0.002 0.000 0.298 190 S C -0.837 173.697 174.600 -0.109 0.000 1.083 190 S CA -0.913 57.293 58.200 0.010 0.000 0.978 190 S CB 1.556 64.827 63.200 0.119 0.000 1.073 190 S HN 0.326 nan 8.310 nan 0.000 0.491 191 N N 1.563 120.220 118.700 -0.071 0.000 2.439 191 N HA 0.167 4.908 4.740 0.002 0.000 0.249 191 N C 0.246 175.768 175.510 0.021 0.000 1.003 191 N CA -0.316 52.663 53.050 -0.118 0.000 0.942 191 N CB 0.184 38.641 38.487 -0.050 0.000 1.115 191 N HN 0.375 nan 8.380 nan 0.000 0.505 192 F N 2.100 122.076 119.950 0.043 0.000 2.087 192 F HA -0.192 4.336 4.527 0.001 0.000 0.299 192 F C 2.457 178.293 175.800 0.059 0.000 1.100 192 F CA 1.233 59.247 58.000 0.024 0.000 1.226 192 F CB -1.237 37.758 39.000 -0.008 0.000 0.983 192 F HN 0.423 nan 8.300 nan 0.000 0.479 193 T N 0.333 115.043 114.554 0.259 0.000 2.737 193 T HA -0.127 4.224 4.350 0.002 0.000 0.265 193 T C 2.165 176.971 174.700 0.177 0.000 1.038 193 T CA 1.141 63.368 62.100 0.211 0.000 1.144 193 T CB -0.126 68.828 68.868 0.142 0.000 0.866 193 T HN 0.037 nan 8.240 nan 0.000 0.434 194 R N 1.447 122.016 120.500 0.115 0.000 2.096 194 R HA 0.115 4.456 4.340 0.002 0.000 0.235 194 R C 2.704 179.070 176.300 0.109 0.000 1.127 194 R CA 1.354 57.503 56.100 0.082 0.000 0.968 194 R CB -1.233 29.093 30.300 0.043 0.000 0.861 194 R HN 0.454 nan 8.270 nan 0.000 0.440 195 A N 0.666 123.571 122.820 0.142 0.000 1.902 195 A HA -0.170 4.151 4.320 0.002 0.000 0.217 195 A C 2.008 179.737 177.584 0.241 0.000 1.181 195 A CA 1.142 53.275 52.037 0.161 0.000 0.623 195 A CB -0.632 18.462 19.000 0.157 0.000 0.818 195 A HN 0.269 nan 8.150 nan 0.000 0.443 196 F N 1.119 121.107 119.950 0.065 0.000 2.186 196 F HA -0.063 4.465 4.527 0.002 0.000 0.299 196 F C 2.098 177.960 175.800 0.104 0.000 1.090 196 F CA 1.620 59.653 58.000 0.055 0.000 1.307 196 F CB -0.487 38.515 39.000 0.003 0.000 1.019 196 F HN 0.401 nan 8.300 nan 0.000 0.489 197 E N -0.147 120.076 120.200 0.038 0.000 2.077 197 E HA -0.212 4.138 4.350 0.002 0.000 0.193 197 E C 2.330 178.903 176.600 -0.044 0.000 0.989 197 E CA 1.210 57.559 56.400 -0.085 0.000 0.800 197 E CB -0.209 29.475 29.700 -0.025 0.000 0.746 197 E HN 0.410 nan 8.360 nan 0.000 0.452 198 R N -0.026 120.496 120.500 0.037 0.000 2.081 198 R HA -0.177 4.164 4.340 0.002 0.000 0.235 198 R C 2.367 178.697 176.300 0.050 0.000 1.131 198 R CA 1.475 57.599 56.100 0.041 0.000 0.960 198 R CB -0.471 29.873 30.300 0.073 0.000 0.856 198 R HN 0.287 nan 8.270 nan 0.000 0.436 199 Y N 1.701 121.992 120.300 -0.016 0.000 2.145 199 Y HA -0.185 4.366 4.550 0.002 0.000 0.286 199 Y C 1.980 177.831 175.900 -0.082 0.000 1.145 199 Y CA 1.460 59.556 58.100 -0.007 0.000 1.148 199 Y CB -0.309 38.211 38.460 0.100 0.000 0.981 199 Y HN -0.069 nan 8.280 nan 0.000 0.507 200 L N -0.777 120.421 121.223 -0.042 0.000 2.083 200 L HA -0.234 4.107 4.340 0.002 0.000 0.209 200 L C 2.838 179.586 176.870 -0.203 0.000 1.083 200 L CA 1.669 56.391 54.840 -0.196 0.000 0.752 200 L CB -0.826 41.030 42.059 -0.339 0.000 0.899 200 L HN 0.262 nan 8.230 nan 0.000 0.433 201 S N -0.452 115.155 115.700 -0.155 0.000 2.383 201 S HA -0.133 4.337 4.470 0.002 0.000 0.227 201 S C 2.109 176.630 174.600 -0.131 0.000 1.026 201 S CA 1.145 59.270 58.200 -0.125 0.000 0.981 201 S CB -0.037 63.112 63.200 -0.086 0.000 0.818 201 S HN 0.431 nan 8.310 nan 0.000 0.472 202 A N 1.741 124.468 122.820 -0.154 0.000 1.898 202 A HA 0.050 4.371 4.320 0.002 0.000 0.216 202 A C 2.237 179.703 177.584 -0.197 0.000 1.181 202 A CA 1.422 53.365 52.037 -0.157 0.000 0.620 202 A CB -0.550 18.357 19.000 -0.155 0.000 0.819 202 A HN 0.536 nan 8.150 nan 0.000 0.442 203 M N -0.337 119.075 119.600 -0.313 0.000 2.279 203 M HA -0.087 4.394 4.480 0.002 0.000 0.264 203 M C 2.415 178.648 176.300 -0.112 0.000 1.062 203 M CA 1.360 56.499 55.300 -0.267 0.000 1.099 203 M CB -1.320 31.038 32.600 -0.403 0.000 1.394 203 M HN 0.509 nan 8.290 nan 0.000 0.426 204 A N 0.121 122.866 122.820 -0.125 0.000 1.930 204 A HA -0.154 4.166 4.320 0.002 0.000 0.217 204 A C 2.065 179.637 177.584 -0.019 0.000 1.175 204 A CA 1.453 53.439 52.037 -0.084 0.000 0.627 204 A CB -0.547 18.379 19.000 -0.123 0.000 0.815 204 A HN 0.547 nan 8.150 nan 0.000 0.443 205 E N -0.336 119.835 120.200 -0.049 0.000 2.106 205 E HA -0.117 4.234 4.350 0.002 0.000 0.192 205 E C 1.853 178.436 176.600 -0.029 0.000 0.984 205 E CA 1.102 57.479 56.400 -0.038 0.000 0.806 205 E CB -0.251 29.417 29.700 -0.054 0.000 0.750 205 E HN 0.703 nan 8.360 nan 0.000 0.458 206 I N 0.273 120.821 120.570 -0.037 0.000 2.252 206 I HA -0.265 3.906 4.170 0.002 0.000 0.245 206 I C 2.364 178.469 176.117 -0.021 0.000 1.102 206 I CA 0.922 62.194 61.300 -0.048 0.000 1.385 206 I CB -0.252 37.711 38.000 -0.061 0.000 1.064 206 I HN 0.119 nan 8.210 nan 0.000 0.414 207 Y N 2.237 122.478 120.300 -0.097 0.000 2.207 207 Y HA -0.274 4.277 4.550 0.001 0.000 0.287 207 Y C 2.375 178.226 175.900 -0.082 0.000 1.156 207 Y CA 1.687 59.739 58.100 -0.080 0.000 1.182 207 Y CB -0.184 38.233 38.460 -0.072 0.000 0.979 207 Y HN 0.009 nan 8.280 nan 0.000 0.521 208 K N -0.950 119.527 120.400 0.128 0.000 2.280 208 K HA -0.086 4.235 4.320 0.002 0.000 0.202 208 K C 1.906 178.465 176.600 -0.069 0.000 1.047 208 K CA 0.957 57.272 56.287 0.046 0.000 0.942 208 K CB -0.390 32.123 32.500 0.022 0.000 0.739 208 K HN 0.434 nan 8.250 nan 0.000 0.457 209 G N 0.583 109.312 108.800 -0.118 0.000 3.042 209 G HA2 0.097 4.058 3.960 0.002 0.000 0.212 209 G HA3 0.097 4.058 3.960 0.002 0.000 0.212 209 G C 0.225 174.954 174.900 -0.285 0.000 1.166 209 G CA -0.325 44.665 45.100 -0.183 0.000 0.767 209 G HN 0.022 nan 8.290 nan 0.000 0.546 210 L N 1.515 122.557 121.223 -0.302 0.000 2.319 210 L HA 0.285 4.626 4.340 0.002 0.000 0.280 210 L C -1.978 174.697 176.870 -0.324 0.000 1.099 210 L CA -1.763 52.858 54.840 -0.365 0.000 0.828 210 L CB 1.337 43.167 42.059 -0.382 0.000 1.150 210 L HN -0.081 nan 8.230 nan 0.000 0.442 211 P HA 0.021 nan 4.420 nan 0.000 0.271 211 P C 0.104 177.360 177.300 -0.073 0.000 1.244 211 P CA -0.370 62.577 63.100 -0.255 0.000 0.793 211 P CB 0.589 32.074 31.700 -0.357 0.000 0.984 212 D N 0.597 120.978 120.400 -0.031 0.000 2.149 212 D HA -0.163 4.478 4.640 0.002 0.000 0.198 212 D C 0.751 177.078 176.300 0.045 0.000 0.990 212 D CA 1.512 55.512 54.000 0.000 0.000 0.839 212 D CB -0.343 40.460 40.800 0.005 0.000 0.948 212 D HN 0.557 nan 8.370 nan 0.000 0.460 213 D N -1.262 119.203 120.400 0.110 0.000 2.427 213 D HA -0.023 4.618 4.640 0.002 0.000 0.224 213 D C -0.151 176.234 176.300 0.142 0.000 1.157 213 D CA -0.455 53.610 54.000 0.109 0.000 0.828 213 D CB -0.632 40.222 40.800 0.090 0.000 0.974 213 D HN 0.080 nan 8.370 nan 0.000 0.498 214 W N 1.059 122.277 121.300 -0.137 0.000 2.578 214 W HA 0.493 5.153 4.660 0.001 0.000 0.353 214 W C 0.401 176.768 176.519 -0.252 0.000 1.088 214 W CA -0.722 56.511 57.345 -0.187 0.000 1.235 214 W CB 1.443 30.782 29.460 -0.202 0.000 1.362 214 W HN -0.389 nan 8.180 nan 0.000 0.592 215 K N 1.884 122.155 120.400 -0.215 0.000 2.318 215 K HA 0.610 4.931 4.320 0.002 0.000 0.249 215 K C -1.693 174.578 176.600 -0.548 0.000 0.942 215 K CA -1.322 54.716 56.287 -0.415 0.000 0.808 215 K CB 2.341 34.461 32.500 -0.632 0.000 1.189 215 K HN 0.223 nan 8.250 nan 0.000 0.428 216 L N 3.241 124.217 121.223 -0.411 0.000 2.316 216 L HA 0.466 4.807 4.340 0.002 0.000 0.280 216 L C -1.690 175.094 176.870 -0.144 0.000 1.006 216 L CA -0.276 54.418 54.840 -0.243 0.000 0.836 216 L CB 0.415 42.443 42.059 -0.051 0.000 1.221 216 L HN 0.369 nan 8.230 nan 0.000 0.418 217 F N 3.025 123.002 119.950 0.045 0.000 2.404 217 F HA 0.546 5.074 4.527 0.001 0.000 0.354 217 F C 0.622 176.460 175.800 0.062 0.000 1.122 217 F CA -0.868 57.149 58.000 0.028 0.000 1.080 217 F CB 1.426 40.408 39.000 -0.030 0.000 1.131 217 F HN 0.527 nan 8.300 nan 0.000 0.471 218 S N 1.667 117.542 115.700 0.290 0.000 2.508 218 S HA 0.500 4.971 4.470 0.002 0.000 0.284 218 S C -0.573 174.149 174.600 0.204 0.000 1.192 218 S CA -0.889 57.466 58.200 0.258 0.000 1.070 218 S CB 1.870 65.250 63.200 0.300 0.000 1.004 218 S HN 0.690 nan 8.310 nan 0.000 0.493 219 E N 2.910 123.229 120.200 0.198 0.000 2.129 219 E HA 0.188 4.539 4.350 0.002 0.000 0.268 219 E C -0.178 176.546 176.600 0.206 0.000 0.900 219 E CA -0.775 55.694 56.400 0.114 0.000 0.755 219 E CB 0.544 30.292 29.700 0.081 0.000 1.117 219 E HN 0.916 nan 8.360 nan 0.000 0.410 220 H N 3.256 122.421 119.070 0.158 0.000 2.547 220 H HA 0.480 5.037 4.556 0.001 0.000 0.362 220 H C -0.812 174.618 175.328 0.169 0.000 1.181 220 H CA -0.623 55.495 56.048 0.117 0.000 1.376 220 H CB 1.284 31.079 29.762 0.054 0.000 1.488 220 H HN 0.381 nan 8.280 nan 0.000 0.583 221 K N 2.666 123.158 120.400 0.154 0.000 2.571 221 K HA 0.097 4.418 4.320 0.002 0.000 0.252 221 K C 0.677 177.247 176.600 -0.049 0.000 0.956 221 K CA -0.587 55.656 56.287 -0.072 0.000 0.822 221 K CB 2.537 34.910 32.500 -0.211 0.000 1.286 221 K HN 0.710 nan 8.250 nan 0.000 0.439 222 M N 3.360 122.935 119.600 -0.043 0.000 2.108 222 M HA -0.115 4.366 4.480 0.002 0.000 0.261 222 M C -0.405 175.979 176.300 0.139 0.000 1.066 222 M CA 1.726 57.068 55.300 0.071 0.000 1.107 222 M CB 0.116 32.840 32.600 0.206 0.000 1.356 222 M HN 0.618 nan 8.290 nan 0.000 0.406 223 Y N -2.483 117.785 120.300 -0.054 0.000 2.750 223 Y HA 0.510 5.061 4.550 0.002 0.000 0.335 223 Y C -1.136 174.740 175.900 -0.040 0.000 1.252 223 Y CA -1.703 56.374 58.100 -0.039 0.000 1.064 223 Y CB 0.299 38.797 38.460 0.064 0.000 1.321 223 Y HN 0.320 nan 8.280 nan 0.000 0.451 224 E N 1.659 121.808 120.200 -0.085 0.000 7.504 224 E HA -0.111 4.240 4.350 0.002 0.000 0.337 224 E C -2.391 174.126 176.600 -0.137 0.000 0.701 224 E CA 0.464 56.750 56.400 -0.190 0.000 1.302 224 E CB 0.162 29.817 29.700 -0.076 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.016 nan 4.420 nan 0.000 0.233 225 P C 0.236 176.989 177.300 -0.912 0.000 1.167 225 P CA 1.124 63.948 63.100 -0.460 0.000 0.770 225 P CB 0.213 31.797 31.700 -0.194 0.000 0.837 226 A N -0.173 122.297 122.820 -0.584 0.000 2.320 226 A HA 0.407 4.728 4.320 0.002 0.000 0.287 226 A C -0.046 177.266 177.584 -0.454 0.000 1.181 226 A CA -0.371 51.388 52.037 -0.463 0.000 0.831 226 A CB -0.299 18.585 19.000 -0.194 0.000 1.102 226 A HN -0.042 nan 8.150 nan 0.000 0.513 227 F N 1.165 121.142 119.950 0.045 0.000 2.653 227 F HA 0.200 4.728 4.527 0.002 0.000 0.304 227 F C 0.912 176.735 175.800 0.037 0.000 1.092 227 F CA 0.039 58.062 58.000 0.037 0.000 1.279 227 F CB -0.197 38.798 39.000 -0.008 0.000 1.044 227 F HN 0.805 nan 8.300 nan 0.000 0.564 228 Y N -0.108 120.224 120.300 0.054 0.000 2.846 228 Y HA 0.357 4.908 4.550 0.002 0.000 0.258 228 Y C 0.564 176.492 175.900 0.047 0.000 1.077 228 Y CA 0.309 58.433 58.100 0.040 0.000 1.270 228 Y CB 0.218 38.694 38.460 0.027 0.000 1.476 228 Y HN -0.145 nan 8.280 nan 0.000 0.460 229 S N -0.156 115.398 115.700 -0.243 0.000 2.569 229 S HA 0.754 5.225 4.470 0.002 0.000 0.280 229 S C -1.045 173.464 174.600 -0.151 0.000 1.111 229 S CA -0.405 57.597 58.200 -0.330 0.000 0.887 229 S CB 2.186 65.230 63.200 -0.260 0.000 1.095 229 S HN 0.110 nan 8.310 nan 0.000 0.476 230 T N 2.184 116.617 114.554 -0.202 0.000 2.881 230 T HA 0.416 4.767 4.350 0.002 0.000 0.290 230 T C 1.192 175.758 174.700 -0.222 0.000 1.000 230 T CA -0.617 61.383 62.100 -0.167 0.000 0.978 230 T CB 1.625 70.410 68.868 -0.137 0.000 0.997 230 T HN 0.520 nan 8.240 nan 0.000 0.443 231 V N 2.852 122.646 119.914 -0.200 0.000 2.233 231 V HA -0.077 4.044 4.120 0.002 0.000 0.247 231 V C 1.270 177.117 176.094 -0.411 0.000 1.050 231 V CA 1.450 63.592 62.300 -0.265 0.000 1.010 231 V CB -0.220 31.485 31.823 -0.195 0.000 0.637 231 V HN 0.715 nan 8.190 nan 0.000 0.444 232 V N 3.151 122.848 119.914 -0.361 0.000 2.174 232 V HA 0.130 4.251 4.120 0.002 0.000 0.259 232 V C 1.276 177.281 176.094 -0.149 0.000 1.261 232 V CA -0.007 62.112 62.300 -0.302 0.000 1.137 232 V CB 0.549 32.231 31.823 -0.234 0.000 1.290 232 V HN 0.629 nan 8.190 nan 0.000 0.486 233 Q N 2.139 121.816 119.800 -0.206 0.000 2.269 233 Q HA -0.001 4.340 4.340 0.002 0.000 0.201 233 Q C 0.155 176.129 176.000 -0.044 0.000 0.946 233 Q CA 1.438 57.164 55.803 -0.128 0.000 0.877 233 Q CB 0.488 29.101 28.738 -0.208 0.000 0.963 233 Q HN 0.781 nan 8.270 nan 0.000 0.472 234 D N -2.019 118.313 120.400 -0.114 0.000 2.759 234 D HA 0.035 4.676 4.640 0.002 0.000 0.321 234 D C 0.834 176.866 176.300 -0.447 0.000 1.267 234 D CA -0.482 53.414 54.000 -0.173 0.000 0.933 234 D CB -0.909 39.827 40.800 -0.107 0.000 1.431 234 D HN 0.119 nan 8.370 nan 0.000 0.504 235 W N 0.615 121.460 121.300 -0.758 0.000 2.465 235 W HA 0.107 4.767 4.660 0.001 0.000 0.268 235 W C 1.037 177.431 176.519 -0.208 0.000 1.242 235 W CA 1.139 58.133 57.345 -0.585 0.000 1.248 235 W CB -1.292 27.948 29.460 -0.366 0.000 1.118 235 W HN 0.448 nan 8.180 nan 0.000 0.587 236 G N 1.540 109.736 108.800 -1.008 0.000 2.404 236 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 236 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 236 G C 1.506 176.152 174.900 -0.425 0.000 1.174 236 G CA 2.052 46.589 45.100 -0.938 0.000 0.780 236 G HN 0.289 nan 8.290 nan 0.000 0.537 237 T N 0.943 115.274 114.554 -0.372 0.000 2.821 237 T HA -0.124 4.227 4.350 0.002 0.000 0.267 237 T C 2.343 176.977 174.700 -0.110 0.000 1.046 237 T CA 1.210 63.119 62.100 -0.319 0.000 1.139 237 T CB -0.258 68.303 68.868 -0.511 0.000 0.871 237 T HN 0.219 nan 8.240 nan 0.000 0.454 238 N N 0.520 119.178 118.700 -0.069 0.000 2.120 238 N HA -0.114 4.627 4.740 0.002 0.000 0.188 238 N C 1.586 177.172 175.510 0.127 0.000 1.024 238 N CA 1.182 54.289 53.050 0.095 0.000 0.852 238 N CB -0.470 38.136 38.487 0.198 0.000 1.003 238 N HN 0.474 nan 8.380 nan 0.000 0.424 239 Y N 1.266 121.558 120.300 -0.013 0.000 2.181 239 Y HA -0.081 4.469 4.550 0.001 0.000 0.288 239 Y C 2.177 178.086 175.900 0.015 0.000 1.146 239 Y CA 1.420 59.524 58.100 0.008 0.000 1.164 239 Y CB -0.473 37.922 38.460 -0.108 0.000 0.982 239 Y HN 0.050 nan 8.280 nan 0.000 0.515 240 L N -0.472 120.726 121.223 -0.042 0.000 2.079 240 L HA -0.260 4.081 4.340 0.002 0.000 0.210 240 L C 2.407 179.268 176.870 -0.014 0.000 1.081 240 L CA 1.543 56.361 54.840 -0.036 0.000 0.752 240 L CB -0.606 41.544 42.059 0.152 0.000 0.896 240 L HN 0.286 nan 8.230 nan 0.000 0.433 241 I N -0.172 120.468 120.570 0.117 0.000 2.142 241 I HA -0.286 3.885 4.170 0.002 0.000 0.240 241 I C 2.842 178.971 176.117 0.020 0.000 1.078 241 I CA 1.289 62.677 61.300 0.147 0.000 1.343 241 I CB -0.517 37.667 38.000 0.306 0.000 1.046 241 I HN 0.187 nan 8.210 nan 0.000 0.405 242 A N 0.024 122.841 122.820 -0.005 0.000 1.908 242 A HA -0.303 4.018 4.320 0.002 0.000 0.218 242 A C 2.239 179.745 177.584 -0.129 0.000 1.181 242 A CA 2.068 54.093 52.037 -0.020 0.000 0.627 242 A CB -0.672 18.344 19.000 0.028 0.000 0.818 242 A HN 0.424 nan 8.150 nan 0.000 0.445 243 Q N -0.448 119.154 119.800 -0.329 0.000 2.119 243 Q HA -0.092 4.249 4.340 0.002 0.000 0.201 243 Q C 2.030 177.917 176.000 -0.188 0.000 0.972 243 Q CA 2.420 58.030 55.803 -0.321 0.000 0.847 243 Q CB -0.847 27.545 28.738 -0.577 0.000 0.903 243 Q HN 0.592 nan 8.270 nan 0.000 0.433 244 T N 0.612 115.060 114.554 -0.176 0.000 2.777 244 T HA -0.036 4.315 4.350 0.002 0.000 0.266 244 T C 1.693 176.270 174.700 -0.205 0.000 1.040 244 T CA 1.193 63.199 62.100 -0.158 0.000 1.141 244 T CB -0.173 68.607 68.868 -0.147 0.000 0.868 244 T HN 0.209 nan 8.240 nan 0.000 0.444 245 L N 0.126 121.219 121.223 -0.217 0.000 2.056 245 L HA 0.219 4.560 4.340 0.002 0.000 0.207 245 L C 1.503 177.968 176.870 -0.675 0.000 1.078 245 L CA 0.827 55.427 54.840 -0.399 0.000 0.749 245 L CB -0.622 41.307 42.059 -0.216 0.000 0.901 245 L HN 0.515 nan 8.230 nan 0.000 0.433 246 G N -2.431 106.187 108.800 -0.304 0.000 2.369 246 G HA2 -0.019 3.942 3.960 0.002 0.000 0.307 246 G HA3 -0.019 3.942 3.960 0.002 0.000 0.307 246 G C -2.613 172.363 174.900 0.127 0.000 1.327 246 G CA -0.593 44.416 45.100 -0.152 0.000 0.963 246 G HN -0.258 nan 8.290 nan 0.000 0.590 247 P HA -0.036 nan 4.420 nan 0.000 0.217 247 P C 1.522 178.930 177.300 0.181 0.000 1.148 247 P CA 1.453 64.650 63.100 0.162 0.000 0.828 247 P CB 0.092 31.872 31.700 0.134 0.000 0.783 248 K N -1.188 119.360 120.400 0.245 0.000 2.459 248 K HA 0.206 4.527 4.320 0.002 0.000 0.193 248 K C 0.696 177.362 176.600 0.110 0.000 1.030 248 K CA -0.051 56.287 56.287 0.085 0.000 1.026 248 K CB 0.104 32.505 32.500 -0.165 0.000 0.809 248 K HN 0.070 nan 8.250 nan 0.000 0.504 249 A N 1.805 124.792 122.820 0.279 0.000 2.260 249 A HA 0.311 4.632 4.320 0.002 0.000 0.308 249 A C -0.483 177.220 177.584 0.198 0.000 1.254 249 A CA -0.399 51.777 52.037 0.231 0.000 0.874 249 A CB 0.529 19.689 19.000 0.266 0.000 1.153 249 A HN 0.108 nan 8.150 nan 0.000 0.527 250 Q N 0.456 120.410 119.800 0.256 0.000 2.544 250 Q HA 0.477 4.818 4.340 0.002 0.000 0.291 250 Q C -1.363 174.810 176.000 0.288 0.000 1.068 250 Q CA -0.829 55.145 55.803 0.285 0.000 0.785 250 Q CB 2.213 31.154 28.738 0.339 0.000 1.481 250 Q HN 0.762 nan 8.270 nan 0.000 0.430 251 C N 1.433 120.842 119.300 0.182 0.000 2.350 251 C HA 0.608 5.069 4.460 0.002 0.000 0.348 251 C C -0.177 174.769 174.990 -0.074 0.000 1.260 251 C CA -0.667 58.432 59.018 0.135 0.000 1.966 251 C CB -0.314 27.552 27.740 0.211 0.000 2.380 251 C HN 0.636 nan 8.230 nan 0.000 0.535 252 L N 3.583 124.736 121.223 -0.117 0.000 2.296 252 L HA 0.679 5.020 4.340 0.002 0.000 0.286 252 L C -0.737 175.925 176.870 -0.346 0.000 1.023 252 L CA -0.105 54.507 54.840 -0.381 0.000 0.812 252 L CB 1.045 42.844 42.059 -0.434 0.000 1.223 252 L HN 0.547 nan 8.230 nan 0.000 0.421 253 V N 4.344 123.996 119.914 -0.436 0.000 2.328 253 V HA 0.286 4.407 4.120 0.002 0.000 0.278 253 V C -0.368 175.581 176.094 -0.243 0.000 1.021 253 V CA -0.574 61.571 62.300 -0.259 0.000 0.838 253 V CB 1.186 32.916 31.823 -0.155 0.000 0.999 253 V HN 0.659 nan 8.190 nan 0.000 0.447 254 D N 4.308 124.500 120.400 -0.347 0.000 2.329 254 D HA 0.302 4.943 4.640 0.002 0.000 0.232 254 D C 1.114 177.343 176.300 -0.119 0.000 1.088 254 D CA -0.348 53.426 54.000 -0.376 0.000 0.835 254 D CB 1.777 41.956 40.800 -1.035 0.000 1.078 254 D HN 0.375 nan 8.370 nan 0.000 0.495 255 L N 2.970 124.221 121.223 0.047 0.000 2.051 255 L HA -0.144 4.197 4.340 0.002 0.000 0.214 255 L C 2.136 179.162 176.870 0.260 0.000 1.076 255 L CA 1.614 56.568 54.840 0.189 0.000 0.758 255 L CB -0.335 41.822 42.059 0.164 0.000 0.890 255 L HN 0.486 nan 8.230 nan 0.000 0.433 256 G N -2.464 106.428 108.800 0.153 0.000 3.124 256 G HA2 -0.061 3.900 3.960 0.002 0.000 0.212 256 G HA3 -0.061 3.900 3.960 0.002 0.000 0.212 256 G C 0.824 175.878 174.900 0.258 0.000 1.181 256 G CA -0.226 44.998 45.100 0.206 0.000 0.803 256 G HN 0.535 nan 8.290 nan 0.000 0.529 257 H N -0.195 118.828 119.070 -0.078 0.000 2.537 257 H HA 0.177 4.734 4.556 0.002 0.000 0.295 257 H C 0.002 175.106 175.328 -0.373 0.000 1.054 257 H CA -0.427 55.452 56.048 -0.282 0.000 1.156 257 H CB 0.394 29.909 29.762 -0.412 0.000 1.468 257 H HN 0.369 nan 8.280 nan 0.000 0.551 258 H N -0.174 119.028 119.070 0.219 0.000 2.710 258 H HA 0.438 4.994 4.556 0.001 0.000 0.361 258 H C 0.076 175.515 175.328 0.184 0.000 1.175 258 H CA -0.847 55.325 56.048 0.207 0.000 1.206 258 H CB 1.588 31.459 29.762 0.181 0.000 1.750 258 H HN 0.209 nan 8.280 nan 0.000 0.553 259 A N 2.149 125.140 122.820 0.284 0.000 2.448 259 A HA 0.203 4.524 4.320 0.002 0.000 0.239 259 A C -2.134 175.559 177.584 0.181 0.000 1.080 259 A CA -0.951 51.212 52.037 0.210 0.000 0.779 259 A CB -0.700 18.391 19.000 0.152 0.000 1.026 259 A HN 0.406 nan 8.150 nan 0.000 0.499 260 P HA 0.072 nan 4.420 nan 0.000 0.265 260 P C 0.002 177.355 177.300 0.087 0.000 1.193 260 P CA 0.545 63.713 63.100 0.113 0.000 0.765 260 P CB 0.228 31.985 31.700 0.095 0.000 0.823 261 N N -1.297 117.445 118.700 0.070 0.000 2.900 261 N HA -0.138 4.603 4.740 0.002 0.000 0.240 261 N C -0.382 175.153 175.510 0.041 0.000 0.953 261 N CA 1.169 54.247 53.050 0.047 0.000 0.950 261 N CB -2.335 36.176 38.487 0.040 0.000 1.102 261 N HN 0.387 nan 8.380 nan 0.000 0.593 262 T N 1.711 116.301 114.554 0.060 0.000 2.946 262 T HA -0.038 4.312 4.350 0.002 0.000 0.311 262 T C 0.809 175.493 174.700 -0.026 0.000 1.063 262 T CA -0.026 62.097 62.100 0.039 0.000 1.139 262 T CB 0.557 69.476 68.868 0.086 0.000 0.994 262 T HN 0.152 nan 8.240 nan 0.000 0.547 263 N N 3.077 121.746 118.700 -0.051 0.000 2.482 263 N HA 0.123 4.864 4.740 0.002 0.000 0.242 263 N C 1.008 176.416 175.510 -0.169 0.000 1.100 263 N CA -0.173 52.823 53.050 -0.090 0.000 0.946 263 N CB 0.012 38.455 38.487 -0.074 0.000 1.227 263 N HN 0.557 nan 8.380 nan 0.000 0.508 264 I N 1.889 122.337 120.570 -0.203 0.000 2.286 264 I HA -0.227 3.944 4.170 0.002 0.000 0.245 264 I C 2.214 178.196 176.117 -0.225 0.000 1.104 264 I CA 0.746 61.861 61.300 -0.309 0.000 1.397 264 I CB -0.021 37.791 38.000 -0.314 0.000 1.072 264 I HN 0.536 nan 8.210 nan 0.000 0.417 265 E N 1.528 121.630 120.200 -0.163 0.000 2.209 265 E HA -0.303 4.048 4.350 0.002 0.000 0.196 265 E C 2.083 178.587 176.600 -0.159 0.000 0.993 265 E CA 1.409 57.726 56.400 -0.139 0.000 0.819 265 E CB -0.653 28.961 29.700 -0.144 0.000 0.745 265 E HN 0.581 nan 8.360 nan 0.000 0.477 266 M N 0.756 120.243 119.600 -0.189 0.000 2.200 266 M HA -0.038 4.443 4.480 0.002 0.000 0.265 266 M C 2.247 178.339 176.300 -0.347 0.000 1.066 266 M CA 1.159 56.333 55.300 -0.210 0.000 1.127 266 M CB -0.034 32.461 32.600 -0.175 0.000 1.379 266 M HN 0.010 nan 8.290 nan 0.000 0.420 267 I N -0.250 120.033 120.570 -0.478 0.000 2.208 267 I HA -0.277 3.894 4.170 0.002 0.000 0.245 267 I C 2.216 178.036 176.117 -0.495 0.000 1.097 267 I CA 1.055 61.866 61.300 -0.815 0.000 1.363 267 I CB -0.454 37.078 38.000 -0.779 0.000 1.051 267 I HN 0.157 nan 8.210 nan 0.000 0.413 268 V N 1.064 120.833 119.914 -0.241 0.000 2.287 268 V HA -0.330 3.791 4.120 0.002 0.000 0.248 268 V C 2.731 178.787 176.094 -0.064 0.000 1.053 268 V CA 2.111 64.370 62.300 -0.068 0.000 1.027 268 V CB -1.060 30.823 31.823 0.100 0.000 0.646 268 V HN 0.515 nan 8.190 nan 0.000 0.447 269 A N -0.222 122.536 122.820 -0.102 0.000 1.902 269 A HA -0.205 4.115 4.320 0.002 0.000 0.217 269 A C 2.363 179.912 177.584 -0.058 0.000 1.181 269 A CA 1.555 53.545 52.037 -0.077 0.000 0.623 269 A CB -0.467 18.478 19.000 -0.091 0.000 0.818 269 A HN 0.412 nan 8.150 nan 0.000 0.443 270 R N -0.405 120.015 120.500 -0.134 0.000 2.073 270 R HA -0.058 4.283 4.340 0.002 0.000 0.234 270 R C 2.095 178.466 176.300 0.120 0.000 1.134 270 R CA 1.345 57.420 56.100 -0.041 0.000 0.952 270 R CB -0.994 29.103 30.300 -0.339 0.000 0.850 270 R HN 0.592 nan 8.270 nan 0.000 0.433 271 L N 0.284 121.518 121.223 0.019 0.000 2.141 271 L HA -0.124 4.216 4.340 0.002 0.000 0.209 271 L C 2.444 179.432 176.870 0.196 0.000 1.094 271 L CA 0.986 55.928 54.840 0.169 0.000 0.763 271 L CB -0.353 41.765 42.059 0.097 0.000 0.908 271 L HN 0.113 nan 8.230 nan 0.000 0.437 272 I N -0.566 120.079 120.570 0.125 0.000 2.202 272 I HA -0.310 3.861 4.170 0.002 0.000 0.242 272 I C 2.708 178.862 176.117 0.063 0.000 1.091 272 I CA 1.216 62.586 61.300 0.118 0.000 1.368 272 I CB -0.277 37.736 38.000 0.022 0.000 1.058 272 I HN 0.368 nan 8.210 nan 0.000 0.410 273 Q N 0.918 120.740 119.800 0.035 0.000 2.135 273 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 273 Q C 1.431 177.294 176.000 -0.228 0.000 0.981 273 Q CA 1.884 57.627 55.803 -0.100 0.000 0.856 273 Q CB 0.004 28.687 28.738 -0.092 0.000 0.902 273 Q HN 0.471 nan 8.270 nan 0.000 0.425 274 F N -0.720 119.273 119.950 0.071 0.000 2.639 274 F HA 0.327 4.855 4.527 0.002 0.000 0.300 274 F C 1.178 177.092 175.800 0.190 0.000 1.109 274 F CA 0.315 58.394 58.000 0.132 0.000 1.335 274 F CB 0.839 39.916 39.000 0.128 0.000 1.014 274 F HN 0.195 nan 8.300 nan 0.000 0.537 275 G N 0.873 109.817 108.800 0.240 0.000 2.283 275 G HA2 -0.320 3.641 3.960 0.002 0.000 0.280 275 G HA3 -0.320 3.641 3.960 0.002 0.000 0.280 275 G C 0.949 175.998 174.900 0.248 0.000 1.029 275 G CA 0.213 45.446 45.100 0.220 0.000 0.840 275 G HN 0.232 nan 8.290 nan 0.000 0.505 276 K N -0.866 119.707 120.400 0.288 0.000 2.564 276 K HA 0.276 4.596 4.320 0.002 0.000 0.205 276 K C 0.514 177.220 176.600 0.176 0.000 1.053 276 K CA -0.571 55.873 56.287 0.261 0.000 1.072 276 K CB 0.637 33.354 32.500 0.360 0.000 0.822 276 K HN 0.397 nan 8.250 nan 0.000 0.497 277 L N 1.183 122.478 121.223 0.120 0.000 2.334 277 L HA 0.276 4.617 4.340 0.002 0.000 0.286 277 L C 1.162 177.938 176.870 -0.156 0.000 1.108 277 L CA 0.221 55.037 54.840 -0.040 0.000 0.875 277 L CB 0.619 42.679 42.059 0.002 0.000 1.246 277 L HN 0.230 nan 8.230 nan 0.000 0.439 278 G N 2.976 111.638 108.800 -0.229 0.000 2.394 278 G HA2 0.380 4.341 3.960 0.002 0.000 0.214 278 G HA3 0.380 4.341 3.960 0.002 0.000 0.214 278 G C 0.571 174.944 174.900 -0.879 0.000 1.176 278 G CA 0.692 45.548 45.100 -0.406 0.000 0.786 278 G HN 0.963 nan 8.290 nan 0.000 0.533 279 G N -1.999 106.241 108.800 -0.934 0.000 2.341 279 G HA2 0.471 4.432 3.960 0.002 0.000 0.299 279 G HA3 0.471 4.432 3.960 0.002 0.000 0.299 279 G C -1.899 172.421 174.900 -0.967 0.000 1.274 279 G CA -1.003 43.568 45.100 -0.882 0.000 0.853 279 G HN 0.070 nan 8.290 nan 0.000 0.493 280 F N -0.532 119.127 119.950 -0.486 0.000 2.603 280 F HA 0.624 5.152 4.527 0.001 0.000 0.317 280 F C 0.058 175.648 175.800 -0.350 0.000 1.066 280 F CA -0.579 57.086 58.000 -0.558 0.000 0.941 280 F CB 2.634 41.017 39.000 -1.029 0.000 1.291 280 F HN 0.376 nan 8.300 nan 0.000 0.472 281 H N 2.024 120.910 119.070 -0.307 0.000 2.866 281 H HA 0.315 4.872 4.556 0.001 0.000 0.287 281 H C -1.177 174.042 175.328 -0.181 0.000 1.106 281 H CA -0.715 55.222 56.048 -0.185 0.000 1.396 281 H CB 0.855 30.508 29.762 -0.182 0.000 1.469 281 H HN 0.321 nan 8.280 nan 0.000 0.500 282 F N 3.092 123.151 119.950 0.182 0.000 2.429 282 F HA 0.141 4.669 4.527 0.001 0.000 0.348 282 F C 0.669 176.519 175.800 0.083 0.000 1.109 282 F CA -0.067 58.010 58.000 0.127 0.000 1.232 282 F CB 0.825 39.904 39.000 0.132 0.000 1.157 282 F HN 0.703 nan 8.300 nan 0.000 0.564 283 N N -0.684 118.194 118.700 0.297 0.000 3.717 283 N HA 0.276 5.017 4.740 0.002 0.000 0.239 283 N C -2.234 173.383 175.510 0.179 0.000 1.388 283 N CA -0.990 52.175 53.050 0.192 0.000 0.828 283 N CB 0.836 39.404 38.487 0.136 0.000 1.468 283 N HN 0.316 nan 8.380 nan 0.000 0.445 284 D N -1.505 118.982 120.400 0.146 0.000 2.493 284 D HA 0.829 5.470 4.640 0.002 0.000 0.239 284 D C -1.193 175.179 176.300 0.121 0.000 1.049 284 D CA -0.048 54.030 54.000 0.130 0.000 1.008 284 D CB 2.067 42.935 40.800 0.115 0.000 1.398 284 D HN 0.823 nan 8.370 nan 0.000 0.513 285 S N -0.257 115.503 115.700 0.101 0.000 2.595 285 S HA 0.392 4.863 4.470 0.002 0.000 0.270 285 S C -0.076 174.538 174.600 0.024 0.000 1.145 285 S CA -0.793 57.464 58.200 0.094 0.000 0.825 285 S CB 2.380 65.654 63.200 0.124 0.000 1.107 285 S HN 0.473 nan 8.310 nan 0.000 0.461 286 K N -0.924 119.449 120.400 -0.046 0.000 2.504 286 K HA 0.340 4.661 4.320 0.002 0.000 0.203 286 K C 0.159 176.481 176.600 -0.463 0.000 1.350 286 K CA 0.006 56.103 56.287 -0.316 0.000 0.953 286 K CB 0.179 32.348 32.500 -0.552 0.000 1.243 286 K HN 0.673 nan 8.250 nan 0.000 0.534 287 Y N -0.701 119.664 120.300 0.109 0.000 2.569 287 Y HA 0.401 4.952 4.550 0.002 0.000 0.278 287 Y C 1.451 177.448 175.900 0.161 0.000 1.130 287 Y CA 0.274 58.445 58.100 0.119 0.000 1.280 287 Y CB 0.341 38.865 38.460 0.107 0.000 1.379 287 Y HN 0.098 nan 8.280 nan 0.000 0.508 288 G N -0.981 108.020 108.800 0.335 0.000 3.253 288 G HA2 0.174 4.135 3.960 0.002 0.000 0.175 288 G HA3 0.174 4.135 3.960 0.002 0.000 0.175 288 G C -1.277 173.723 174.900 0.167 0.000 1.098 288 G CA -0.273 44.998 45.100 0.286 0.000 0.790 288 G HN -0.043 nan 8.290 nan 0.000 0.648 289 D N 0.689 121.126 120.400 0.062 0.000 2.713 289 D HA 0.231 4.872 4.640 0.002 0.000 0.229 289 D C 0.510 176.868 176.300 0.097 0.000 1.136 289 D CA -0.352 53.684 54.000 0.059 0.000 1.010 289 D CB -0.002 40.752 40.800 -0.077 0.000 1.084 289 D HN 0.142 nan 8.370 nan 0.000 0.495 290 D N 0.936 121.422 120.400 0.143 0.000 2.264 290 D HA -0.135 4.506 4.640 0.002 0.000 0.208 290 D C 0.332 176.723 176.300 0.152 0.000 0.966 290 D CA 0.469 54.562 54.000 0.156 0.000 0.864 290 D CB -0.006 40.907 40.800 0.189 0.000 0.933 290 D HN 0.414 nan 8.370 nan 0.000 0.499 291 D N -0.110 120.384 120.400 0.157 0.000 2.751 291 D HA -0.178 4.463 4.640 0.002 0.000 0.233 291 D C 0.031 176.406 176.300 0.124 0.000 1.149 291 D CA 0.380 54.482 54.000 0.171 0.000 0.682 291 D CB -1.233 39.750 40.800 0.305 0.000 1.068 291 D HN 0.327 nan 8.370 nan 0.000 0.429 292 L N 0.046 121.344 121.223 0.125 0.000 2.468 292 L HA 0.210 4.551 4.340 0.002 0.000 0.254 292 L C 0.957 177.903 176.870 0.126 0.000 1.171 292 L CA -0.650 54.263 54.840 0.122 0.000 0.809 292 L CB 0.386 42.522 42.059 0.128 0.000 1.155 292 L HN -0.195 nan 8.230 nan 0.000 0.473 293 D N 1.278 121.766 120.400 0.147 0.000 2.531 293 D HA 0.192 4.833 4.640 0.002 0.000 0.239 293 D C 0.178 176.551 176.300 0.120 0.000 1.144 293 D CA 0.256 54.346 54.000 0.150 0.000 0.869 293 D CB 0.625 41.504 40.800 0.133 0.000 1.160 293 D HN 0.588 nan 8.370 nan 0.000 0.484 294 A N 2.282 125.174 122.820 0.121 0.000 2.567 294 A HA 0.415 4.736 4.320 0.002 0.000 0.240 294 A C 1.687 179.321 177.584 0.084 0.000 1.053 294 A CA 0.475 52.582 52.037 0.117 0.000 0.755 294 A CB -0.359 18.705 19.000 0.106 0.000 0.978 294 A HN 1.000 nan 8.150 nan 0.000 0.507 295 G N 1.012 109.871 108.800 0.098 0.000 2.189 295 G HA2 -0.085 3.876 3.960 0.002 0.000 0.267 295 G HA3 -0.085 3.876 3.960 0.002 0.000 0.267 295 G C 1.134 176.084 174.900 0.083 0.000 0.975 295 G CA 1.185 46.340 45.100 0.091 0.000 0.644 295 G HN 2.068 nan 8.290 nan 0.000 0.537 296 A N -0.551 122.317 122.820 0.080 0.000 2.066 296 A HA 0.438 4.759 4.320 0.002 0.000 0.218 296 A C 2.186 179.812 177.584 0.070 0.000 1.157 296 A CA 1.846 53.926 52.037 0.071 0.000 0.670 296 A CB -0.146 18.900 19.000 0.077 0.000 0.804 296 A HN 0.526 nan 8.150 nan 0.000 0.453 297 I N -1.538 119.077 120.570 0.074 0.000 3.443 297 I HA 0.146 4.317 4.170 0.002 0.000 0.277 297 I C 0.286 176.440 176.117 0.062 0.000 1.169 297 I CA 0.732 62.067 61.300 0.059 0.000 1.419 297 I CB -0.704 37.324 38.000 0.046 0.000 1.331 297 I HN 0.218 nan 8.210 nan 0.000 0.458 298 E N 2.434 122.680 120.200 0.078 0.000 3.108 298 E HA 0.192 4.543 4.350 0.002 0.000 0.228 298 E C -1.802 174.874 176.600 0.125 0.000 1.176 298 E CA -1.408 55.046 56.400 0.091 0.000 0.881 298 E CB 1.781 31.523 29.700 0.070 0.000 1.354 298 E HN 0.124 nan 8.360 nan 0.000 0.400 299 P HA -0.211 nan 4.420 nan 0.000 0.218 299 P C 1.229 178.694 177.300 0.275 0.000 1.149 299 P CA 0.982 64.218 63.100 0.226 0.000 0.817 299 P CB 0.244 32.098 31.700 0.256 0.000 0.785 300 Y N 1.902 122.187 120.300 -0.025 0.000 2.200 300 Y HA -0.117 4.434 4.550 0.001 0.000 0.290 300 Y C 2.898 178.756 175.900 -0.069 0.000 1.137 300 Y CA 1.229 59.119 58.100 -0.350 0.000 1.163 300 Y CB -0.897 37.274 38.460 -0.482 0.000 0.988 300 Y HN -0.214 nan 8.280 nan 0.000 0.518 301 R N -0.286 120.210 120.500 -0.006 0.000 2.091 301 R HA -0.200 4.141 4.340 0.002 0.000 0.238 301 R C 2.174 178.463 176.300 -0.018 0.000 1.136 301 R CA 1.770 57.833 56.100 -0.061 0.000 0.959 301 R CB -0.672 29.632 30.300 0.005 0.000 0.856 301 R HN 0.419 nan 8.270 nan 0.000 0.437 302 L N 0.428 121.701 121.223 0.083 0.000 2.046 302 L HA -0.114 4.227 4.340 0.002 0.000 0.208 302 L C 2.023 179.010 176.870 0.195 0.000 1.077 302 L CA 1.688 56.617 54.840 0.149 0.000 0.747 302 L CB -0.732 41.430 42.059 0.171 0.000 0.896 302 L HN 0.280 nan 8.230 nan 0.000 0.432 303 F N -0.457 119.511 119.950 0.030 0.000 2.134 303 F HA -0.195 4.333 4.527 0.001 0.000 0.299 303 F C 1.983 177.745 175.800 -0.065 0.000 1.097 303 F CA 1.673 59.693 58.000 0.033 0.000 1.264 303 F CB -0.316 38.718 39.000 0.055 0.000 1.001 303 F HN 0.042 nan 8.300 nan 0.000 0.479 304 L N -0.505 120.530 121.223 -0.312 0.000 2.131 304 L HA -0.188 4.153 4.340 0.002 0.000 0.210 304 L C 2.354 179.038 176.870 -0.309 0.000 1.092 304 L CA 0.747 55.327 54.840 -0.432 0.000 0.759 304 L CB -0.767 41.057 42.059 -0.392 0.000 0.903 304 L HN 0.083 nan 8.230 nan 0.000 0.435 305 V N -0.812 118.980 119.914 -0.204 0.000 2.379 305 V HA -0.250 3.871 4.120 0.002 0.000 0.245 305 V C 2.184 178.115 176.094 -0.273 0.000 1.044 305 V CA 1.713 63.891 62.300 -0.204 0.000 1.036 305 V CB -0.491 31.215 31.823 -0.195 0.000 0.664 305 V HN 0.221 nan 8.190 nan 0.000 0.453 306 F N 0.938 120.747 119.950 -0.235 0.000 2.293 306 F HA -0.127 4.401 4.527 0.001 0.000 0.300 306 F C 2.271 177.916 175.800 -0.257 0.000 1.086 306 F CA 1.709 59.589 58.000 -0.201 0.000 1.375 306 F CB -0.539 38.336 39.000 -0.209 0.000 1.045 306 F HN 0.251 nan 8.300 nan 0.000 0.516 307 N N 0.305 118.812 118.700 -0.321 0.000 2.166 307 N HA -0.184 4.557 4.740 0.002 0.000 0.186 307 N C 1.739 177.147 175.510 -0.169 0.000 1.019 307 N CA 1.478 54.314 53.050 -0.357 0.000 0.856 307 N CB -0.101 38.058 38.487 -0.547 0.000 0.993 307 N HN 0.065 nan 8.380 nan 0.000 0.426 308 E N 0.293 120.405 120.200 -0.148 0.000 2.106 308 E HA -0.090 4.261 4.350 0.002 0.000 0.192 308 E C 2.109 178.690 176.600 -0.030 0.000 0.984 308 E CA 0.591 56.938 56.400 -0.087 0.000 0.806 308 E CB -0.303 29.354 29.700 -0.073 0.000 0.750 308 E HN 0.486 nan 8.360 nan 0.000 0.458 309 L N 0.244 121.485 121.223 0.030 0.000 2.027 309 L HA -0.134 4.207 4.340 0.002 0.000 0.206 309 L C 2.518 179.501 176.870 0.188 0.000 1.074 309 L CA 0.770 55.726 54.840 0.194 0.000 0.745 309 L CB -0.521 41.671 42.059 0.221 0.000 0.898 309 L HN -0.024 nan 8.230 nan 0.000 0.433 310 V N 0.074 120.081 119.914 0.156 0.000 2.427 310 V HA -0.293 3.827 4.120 0.002 0.000 0.248 310 V C 2.123 178.235 176.094 0.030 0.000 1.051 310 V CA 2.055 64.435 62.300 0.133 0.000 1.048 310 V CB -0.508 31.355 31.823 0.067 0.000 0.666 310 V HN 0.508 nan 8.190 nan 0.000 0.456 311 D N 0.379 120.763 120.400 -0.026 0.000 2.144 311 D HA -0.152 4.489 4.640 0.002 0.000 0.199 311 D C 2.087 178.327 176.300 -0.099 0.000 0.984 311 D CA 1.402 55.367 54.000 -0.059 0.000 0.834 311 D CB -0.071 40.685 40.800 -0.074 0.000 0.955 311 D HN 0.388 nan 8.370 nan 0.000 0.465 312 A N 0.330 123.051 122.820 -0.165 0.000 1.898 312 A HA -0.157 4.164 4.320 0.002 0.000 0.216 312 A C 2.153 179.578 177.584 -0.265 0.000 1.181 312 A CA 1.496 53.323 52.037 -0.351 0.000 0.620 312 A CB -0.764 17.777 19.000 -0.764 0.000 0.819 312 A HN 0.401 nan 8.150 nan 0.000 0.442 313 E N -0.205 119.946 120.200 -0.081 0.000 2.265 313 E HA -0.093 4.258 4.350 0.002 0.000 0.196 313 E C 1.909 178.528 176.600 0.031 0.000 0.996 313 E CA 0.858 57.299 56.400 0.069 0.000 0.832 313 E CB -0.155 29.678 29.700 0.222 0.000 0.756 313 E HN 0.572 nan 8.360 nan 0.000 0.491 314 A N 1.784 124.601 122.820 -0.006 0.000 1.861 314 A HA -0.083 4.238 4.320 0.002 0.000 0.212 314 A C 1.904 179.471 177.584 -0.028 0.000 1.199 314 A CA 0.846 52.878 52.037 -0.008 0.000 0.613 314 A CB -0.304 18.687 19.000 -0.015 0.000 0.846 314 A HN 0.282 nan 8.150 nan 0.000 0.446 315 R N 0.242 120.707 120.500 -0.058 0.000 2.849 315 R HA 0.280 4.621 4.340 0.002 0.000 0.238 315 R C 0.758 177.020 176.300 -0.063 0.000 1.403 315 R CA 0.376 56.440 56.100 -0.061 0.000 1.303 315 R CB -1.266 28.988 30.300 -0.076 0.000 1.191 315 R HN 0.584 nan 8.270 nan 0.000 0.533 316 G N 1.383 110.156 108.800 -0.045 0.000 2.412 316 G HA2 -0.298 3.663 3.960 0.002 0.000 0.297 316 G HA3 -0.298 3.663 3.960 0.002 0.000 0.297 316 G C 0.314 175.187 174.900 -0.046 0.000 0.965 316 G CA 0.413 45.496 45.100 -0.028 0.000 1.134 316 G HN 0.495 nan 8.290 nan 0.000 0.511 317 V N -1.036 118.815 119.914 -0.106 0.000 2.242 317 V HA 0.357 4.478 4.120 0.002 0.000 0.242 317 V C 1.234 177.333 176.094 0.008 0.000 1.240 317 V CA -0.625 61.612 62.300 -0.106 0.000 1.211 317 V CB -0.410 31.238 31.823 -0.292 0.000 1.338 317 V HN 0.668 nan 8.190 nan 0.000 0.499 318 K N 2.458 122.873 120.400 0.027 0.000 2.494 318 K HA 0.356 4.676 4.320 0.002 0.000 0.273 318 K C 1.251 177.902 176.600 0.085 0.000 0.970 318 K CA 0.258 56.578 56.287 0.054 0.000 0.963 318 K CB -0.044 32.488 32.500 0.054 0.000 0.913 318 K HN 1.094 nan 8.250 nan 0.000 0.502 319 G N 1.679 110.531 108.800 0.088 0.000 2.377 319 G HA2 -0.360 3.601 3.960 0.002 0.000 0.250 319 G HA3 -0.360 3.601 3.960 0.002 0.000 0.250 319 G C 0.005 174.964 174.900 0.099 0.000 1.039 319 G CA 0.444 45.626 45.100 0.137 0.000 0.625 319 G HN 0.773 nan 8.290 nan 0.000 0.526 320 F N 3.735 123.609 119.950 -0.128 0.000 2.518 320 F HA 0.488 5.016 4.527 0.001 0.000 0.375 320 F C 0.369 175.973 175.800 -0.326 0.000 1.097 320 F CA 0.079 57.997 58.000 -0.136 0.000 1.108 320 F CB 0.081 39.022 39.000 -0.098 0.000 1.078 320 F HN 0.231 nan 8.300 nan 0.000 0.564 321 H N 6.933 125.765 119.070 -0.395 0.000 2.562 321 H HA 0.203 4.760 4.556 0.002 0.000 0.230 321 H C -2.318 172.754 175.328 -0.426 0.000 1.415 321 H CA -1.308 54.527 56.048 -0.356 0.000 1.454 321 H CB 0.330 30.023 29.762 -0.115 0.000 1.716 321 H HN 0.507 nan 8.280 nan 0.000 0.538 322 P HA 0.148 nan 4.420 nan 0.000 0.268 322 P C -0.014 176.971 177.300 -0.527 0.000 1.205 322 P CA -0.301 62.474 63.100 -0.542 0.000 0.771 322 P CB 1.238 32.590 31.700 -0.581 0.000 0.858 323 A N 3.263 125.815 122.820 -0.446 0.000 2.362 323 A HA 0.279 4.600 4.320 0.002 0.000 0.276 323 A C -0.306 177.089 177.584 -0.315 0.000 1.153 323 A CA -0.345 51.511 52.037 -0.302 0.000 0.813 323 A CB -0.517 18.385 19.000 -0.163 0.000 1.081 323 A HN 0.649 nan 8.150 nan 0.000 0.507 324 H N 1.519 120.637 119.070 0.079 0.000 2.488 324 H HA 0.615 5.172 4.556 0.001 0.000 0.322 324 H C -0.448 175.007 175.328 0.212 0.000 1.078 324 H CA -0.046 56.153 56.048 0.252 0.000 1.260 324 H CB 1.318 31.289 29.762 0.349 0.000 1.425 324 H HN 0.672 nan 8.280 nan 0.000 0.471 325 M N 2.613 122.421 119.600 0.348 0.000 2.484 325 M HA 0.397 4.878 4.480 0.002 0.000 0.289 325 M C -1.039 175.397 176.300 0.227 0.000 1.206 325 M CA -0.306 55.127 55.300 0.220 0.000 0.892 325 M CB 2.363 35.048 32.600 0.142 0.000 1.712 325 M HN 0.395 nan 8.290 nan 0.000 0.462 326 I N 1.356 121.987 120.570 0.101 0.000 2.353 326 I HA 0.347 4.518 4.170 0.002 0.000 0.293 326 I C -0.667 175.369 176.117 -0.136 0.000 0.992 326 I CA -0.194 61.151 61.300 0.076 0.000 1.268 326 I CB 1.118 39.146 38.000 0.046 0.000 1.387 326 I HN 0.606 nan 8.210 nan 0.000 0.478 327 D N 6.876 127.215 120.400 -0.101 0.000 2.420 327 D HA 0.367 5.008 4.640 0.002 0.000 0.255 327 D C -0.927 175.357 176.300 -0.028 0.000 1.185 327 D CA -0.211 53.724 54.000 -0.110 0.000 0.904 327 D CB 0.758 41.423 40.800 -0.225 0.000 1.102 327 D HN 0.476 nan 8.370 nan 0.000 0.534 328 Q N 1.446 121.153 119.800 -0.155 0.000 2.495 328 Q HA 0.587 4.928 4.340 0.002 0.000 0.287 328 Q C -1.140 174.513 176.000 -0.577 0.000 1.078 328 Q CA -0.909 54.766 55.803 -0.212 0.000 0.793 328 Q CB 2.377 31.022 28.738 -0.154 0.000 1.459 328 Q HN 0.287 nan 8.270 nan 0.000 0.422 329 F N 0.229 119.970 119.950 -0.349 0.000 2.556 329 F HA 0.388 4.916 4.527 0.002 0.000 0.314 329 F C -0.710 174.779 175.800 -0.518 0.000 1.106 329 F CA -0.628 57.186 58.000 -0.310 0.000 0.911 329 F CB 1.721 40.693 39.000 -0.047 0.000 1.190 329 F HN 0.486 nan 8.300 nan 0.000 0.448 330 H N 2.398 121.610 119.070 0.237 0.000 2.673 330 H HA 0.351 4.908 4.556 0.002 0.000 0.293 330 H C 0.057 175.494 175.328 0.181 0.000 1.065 330 H CA -0.585 55.561 56.048 0.164 0.000 1.236 330 H CB 0.535 30.351 29.762 0.090 0.000 1.389 330 H HN 0.427 nan 8.280 nan 0.000 0.481 331 N N 1.875 120.716 118.700 0.235 0.000 2.405 331 N HA -0.040 4.701 4.740 0.002 0.000 0.175 331 N C 0.937 176.572 175.510 0.208 0.000 1.051 331 N CA 0.643 53.829 53.050 0.227 0.000 0.899 331 N CB 0.987 39.602 38.487 0.213 0.000 1.000 331 N HN 0.484 nan 8.380 nan 0.000 0.451 332 V N -2.395 117.621 119.914 0.170 0.000 3.111 332 V HA 0.431 4.552 4.120 0.002 0.000 0.343 332 V C 0.091 176.247 176.094 0.103 0.000 1.417 332 V CA -0.276 62.092 62.300 0.115 0.000 1.142 332 V CB -0.178 31.691 31.823 0.077 0.000 1.114 332 V HN 0.141 nan 8.190 nan 0.000 0.520 333 T N -3.760 110.872 114.554 0.130 0.000 2.812 333 T HA 0.475 4.826 4.350 0.002 0.000 0.294 333 T C -1.229 173.524 174.700 0.089 0.000 1.159 333 T CA -0.326 61.832 62.100 0.096 0.000 1.008 333 T CB 2.162 71.079 68.868 0.082 0.000 1.289 333 T HN 0.156 nan 8.240 nan 0.000 0.514 334 D N 1.313 121.746 120.400 0.055 0.000 2.339 334 D HA 0.250 4.891 4.640 0.002 0.000 0.256 334 D C -1.527 174.736 176.300 -0.062 0.000 1.214 334 D CA -1.959 52.070 54.000 0.050 0.000 0.877 334 D CB 1.417 42.278 40.800 0.101 0.000 1.111 334 D HN 0.116 nan 8.370 nan 0.000 0.478 335 P HA -0.154 nan 4.420 nan 0.000 0.216 335 P C 1.634 178.709 177.300 -0.375 0.000 1.154 335 P CA 1.084 64.041 63.100 -0.239 0.000 0.865 335 P CB 0.248 31.942 31.700 -0.009 0.000 0.789 336 I N -0.621 119.794 120.570 -0.258 0.000 2.226 336 I HA -0.227 3.944 4.170 0.002 0.000 0.245 336 I C 2.264 178.092 176.117 -0.481 0.000 1.100 336 I CA 1.529 62.605 61.300 -0.374 0.000 1.374 336 I CB -0.665 37.074 38.000 -0.434 0.000 1.057 336 I HN 0.023 nan 8.210 nan 0.000 0.413 337 E N 0.431 120.354 120.200 -0.462 0.000 2.072 337 E HA -0.161 4.189 4.350 0.002 0.000 0.191 337 E C 2.359 178.811 176.600 -0.246 0.000 0.985 337 E CA 1.399 57.592 56.400 -0.345 0.000 0.801 337 E CB -0.084 29.510 29.700 -0.177 0.000 0.750 337 E HN 0.328 nan 8.360 nan 0.000 0.452 338 S N 0.946 116.479 115.700 -0.279 0.000 2.368 338 S HA -0.084 4.387 4.470 0.002 0.000 0.225 338 S C 2.012 176.467 174.600 -0.242 0.000 1.030 338 S CA 0.720 58.775 58.200 -0.243 0.000 0.999 338 S CB -0.119 62.897 63.200 -0.307 0.000 0.844 338 S HN 0.173 nan 8.310 nan 0.000 0.459 339 L N 0.813 121.818 121.223 -0.364 0.000 2.093 339 L HA -0.076 4.265 4.340 0.002 0.000 0.208 339 L C 2.128 178.908 176.870 -0.151 0.000 1.085 339 L CA 0.946 55.657 54.840 -0.215 0.000 0.755 339 L CB -0.482 41.436 42.059 -0.234 0.000 0.904 339 L HN 0.317 nan 8.230 nan 0.000 0.435 340 I N -0.002 120.456 120.570 -0.187 0.000 2.142 340 I HA -0.303 3.868 4.170 0.002 0.000 0.240 340 I C 2.070 178.130 176.117 -0.094 0.000 1.078 340 I CA 1.316 62.529 61.300 -0.145 0.000 1.343 340 I CB -0.327 37.564 38.000 -0.181 0.000 1.046 340 I HN 0.333 nan 8.210 nan 0.000 0.405 341 N N 0.340 118.986 118.700 -0.089 0.000 2.381 341 N HA -0.094 4.647 4.740 0.002 0.000 0.182 341 N C 1.932 177.419 175.510 -0.039 0.000 1.025 341 N CA 0.972 53.989 53.050 -0.055 0.000 0.888 341 N CB -0.165 38.298 38.487 -0.041 0.000 0.965 341 N HN 0.198 nan 8.380 nan 0.000 0.438 342 S N 0.447 116.129 115.700 -0.031 0.000 2.371 342 S HA 0.033 4.504 4.470 0.002 0.000 0.224 342 S C 2.058 176.643 174.600 -0.026 0.000 1.029 342 S CA 0.884 59.082 58.200 -0.003 0.000 0.978 342 S CB -0.198 63.028 63.200 0.042 0.000 0.833 342 S HN 0.471 nan 8.310 nan 0.000 0.466 343 A N 2.270 125.072 122.820 -0.030 0.000 1.933 343 A HA -0.139 4.181 4.320 0.002 0.000 0.218 343 A C 1.844 179.398 177.584 -0.051 0.000 1.175 343 A CA 1.544 53.567 52.037 -0.023 0.000 0.628 343 A CB -0.815 18.178 19.000 -0.012 0.000 0.814 343 A HN 0.609 nan 8.150 nan 0.000 0.444 344 N N -0.858 117.808 118.700 -0.055 0.000 2.084 344 N HA -0.194 4.547 4.740 0.002 0.000 0.190 344 N C 1.845 177.293 175.510 -0.102 0.000 1.030 344 N CA 1.323 54.332 53.050 -0.067 0.000 0.849 344 N CB -0.138 38.317 38.487 -0.053 0.000 1.012 344 N HN 0.553 nan 8.380 nan 0.000 0.423 345 E N 1.341 121.487 120.200 -0.090 0.000 2.110 345 E HA -0.078 4.273 4.350 0.002 0.000 0.193 345 E C 1.730 178.216 176.600 -0.191 0.000 0.988 345 E CA 0.879 57.219 56.400 -0.100 0.000 0.804 345 E CB -0.080 29.593 29.700 -0.046 0.000 0.745 345 E HN 0.350 nan 8.360 nan 0.000 0.458 346 I N -0.098 120.328 120.570 -0.240 0.000 2.252 346 I HA -0.227 3.944 4.170 0.002 0.000 0.245 346 I C 2.505 178.203 176.117 -0.697 0.000 1.102 346 I CA 1.007 62.041 61.300 -0.443 0.000 1.385 346 I CB -0.212 37.570 38.000 -0.363 0.000 1.064 346 I HN 0.048 nan 8.210 nan 0.000 0.414 347 R N 0.167 120.397 120.500 -0.449 0.000 2.115 347 R HA -0.128 4.213 4.340 0.002 0.000 0.230 347 R C 2.419 178.489 176.300 -0.383 0.000 1.111 347 R CA 0.877 56.703 56.100 -0.456 0.000 0.976 347 R CB -0.249 29.938 30.300 -0.187 0.000 0.870 347 R HN 0.315 nan 8.270 nan 0.000 0.445 348 R N 0.580 120.905 120.500 -0.292 0.000 2.073 348 R HA -0.121 4.220 4.340 0.002 0.000 0.234 348 R C 2.114 178.276 176.300 -0.230 0.000 1.134 348 R CA 1.633 57.607 56.100 -0.210 0.000 0.952 348 R CB -0.225 29.990 30.300 -0.140 0.000 0.850 348 R HN 0.186 nan 8.270 nan 0.000 0.433 349 A N 0.014 122.651 122.820 -0.305 0.000 1.933 349 A HA -0.221 4.100 4.320 0.002 0.000 0.218 349 A C 2.007 179.321 177.584 -0.449 0.000 1.175 349 A CA 1.357 53.264 52.037 -0.217 0.000 0.628 349 A CB -0.850 18.029 19.000 -0.202 0.000 0.814 349 A HN 0.626 nan 8.150 nan 0.000 0.444 350 Y N 0.714 120.304 120.300 -1.183 0.000 2.145 350 Y HA -0.073 4.478 4.550 0.001 0.000 0.286 350 Y C 2.639 178.265 175.900 -0.456 0.000 1.145 350 Y CA 1.210 58.662 58.100 -1.080 0.000 1.148 350 Y CB -0.758 36.769 38.460 -1.555 0.000 0.981 350 Y HN 0.294 nan 8.280 nan 0.000 0.507 351 A N 0.301 122.828 122.820 -0.489 0.000 1.908 351 A HA -0.271 4.049 4.320 0.002 0.000 0.218 351 A C 2.122 179.560 177.584 -0.243 0.000 1.181 351 A CA 2.084 53.890 52.037 -0.386 0.000 0.627 351 A CB -0.816 18.052 19.000 -0.220 0.000 0.818 351 A HN 0.693 nan 8.150 nan 0.000 0.445 352 Q N -0.770 118.966 119.800 -0.106 0.000 2.119 352 Q HA -0.057 4.284 4.340 0.002 0.000 0.201 352 Q C 2.381 178.523 176.000 0.237 0.000 0.972 352 Q CA 1.281 57.129 55.803 0.075 0.000 0.847 352 Q CB -0.388 28.446 28.738 0.160 0.000 0.903 352 Q HN 0.688 nan 8.270 nan 0.000 0.433 353 A N 0.826 123.730 122.820 0.140 0.000 1.972 353 A HA -0.136 4.185 4.320 0.002 0.000 0.219 353 A C 1.987 179.525 177.584 -0.077 0.000 1.169 353 A CA 0.984 53.018 52.037 -0.006 0.000 0.635 353 A CB -0.550 18.357 19.000 -0.155 0.000 0.810 353 A HN 0.299 nan 8.150 nan 0.000 0.446 354 L N -0.702 120.391 121.223 -0.217 0.000 2.275 354 L HA -0.070 4.270 4.340 0.002 0.000 0.215 354 L C 2.012 178.821 176.870 -0.102 0.000 1.119 354 L CA 0.521 55.229 54.840 -0.220 0.000 0.790 354 L CB -0.327 41.509 42.059 -0.372 0.000 0.919 354 L HN 0.380 nan 8.230 nan 0.000 0.443 355 L N -0.878 120.313 121.223 -0.052 0.000 2.492 355 L HA 0.027 4.368 4.340 0.002 0.000 0.223 355 L C 0.798 177.683 176.870 0.025 0.000 1.132 355 L CA -0.259 54.569 54.840 -0.019 0.000 0.850 355 L CB -0.105 41.941 42.059 -0.021 0.000 0.966 355 L HN -0.046 nan 8.230 nan 0.000 0.454 356 V N 1.223 121.176 119.914 0.065 0.000 2.599 356 V HA -0.123 3.998 4.120 0.002 0.000 0.300 356 V C 0.489 176.612 176.094 0.047 0.000 1.034 356 V CA 0.142 62.496 62.300 0.090 0.000 1.115 356 V CB 0.603 32.492 31.823 0.111 0.000 0.934 356 V HN 0.146 nan 8.190 nan 0.000 0.485 357 D N 5.459 125.893 120.400 0.056 0.000 2.435 357 D HA 0.083 4.724 4.640 0.002 0.000 0.230 357 D C 1.343 177.662 176.300 0.032 0.000 1.215 357 D CA -0.297 53.724 54.000 0.035 0.000 0.947 357 D CB 0.508 41.334 40.800 0.044 0.000 1.048 357 D HN 0.353 nan 8.370 nan 0.000 0.512 358 R N 2.849 123.357 120.500 0.013 0.000 2.081 358 R HA -0.127 4.214 4.340 0.002 0.000 0.235 358 R C 1.804 178.096 176.300 -0.013 0.000 1.131 358 R CA 1.226 57.328 56.100 0.003 0.000 0.960 358 R CB -0.861 29.433 30.300 -0.008 0.000 0.856 358 R HN 0.480 nan 8.270 nan 0.000 0.436 359 A N 1.267 124.072 122.820 -0.025 0.000 1.902 359 A HA -0.046 4.275 4.320 0.002 0.000 0.217 359 A C 2.423 179.954 177.584 -0.088 0.000 1.181 359 A CA 1.819 53.826 52.037 -0.050 0.000 0.623 359 A CB -0.572 18.399 19.000 -0.048 0.000 0.818 359 A HN 0.346 nan 8.150 nan 0.000 0.443 360 A N -0.544 122.227 122.820 -0.082 0.000 1.898 360 A HA -0.009 4.312 4.320 0.002 0.000 0.216 360 A C 2.130 179.626 177.584 -0.146 0.000 1.181 360 A CA 1.699 53.632 52.037 -0.173 0.000 0.620 360 A CB -0.653 18.329 19.000 -0.030 0.000 0.819 360 A HN 0.663 nan 8.150 nan 0.000 0.442 361 L N 0.022 121.270 121.223 0.041 0.000 2.012 361 L HA -0.136 4.205 4.340 0.002 0.000 0.210 361 L C 2.620 179.522 176.870 0.053 0.000 1.073 361 L CA 2.657 57.573 54.840 0.126 0.000 0.748 361 L CB -0.875 41.242 42.059 0.096 0.000 0.891 361 L HN 0.370 nan 8.230 nan 0.000 0.431 362 S N -0.648 115.046 115.700 -0.011 0.000 2.370 362 S HA -0.157 4.314 4.470 0.002 0.000 0.226 362 S C 2.077 176.647 174.600 -0.049 0.000 1.033 362 S CA 1.396 59.581 58.200 -0.025 0.000 1.011 362 S CB -0.944 62.233 63.200 -0.038 0.000 0.852 362 S HN 0.670 nan 8.310 nan 0.000 0.457 363 G N -0.499 108.221 108.800 -0.134 0.000 2.421 363 G HA2 -0.168 3.793 3.960 0.002 0.000 0.216 363 G HA3 -0.168 3.793 3.960 0.002 0.000 0.216 363 G C 1.155 175.977 174.900 -0.131 0.000 1.171 363 G CA 0.983 45.970 45.100 -0.189 0.000 0.775 363 G HN 0.600 nan 8.290 nan 0.000 0.543 364 Y N 0.951 121.252 120.300 0.002 0.000 2.293 364 Y HA -0.034 4.517 4.550 0.002 0.000 0.291 364 Y C 3.085 178.987 175.900 0.003 0.000 1.137 364 Y CA 1.061 59.164 58.100 0.004 0.000 1.202 364 Y CB -0.431 38.034 38.460 0.009 0.000 0.990 364 Y HN 0.300 nan 8.280 nan 0.000 0.537 365 Q N -0.232 119.650 119.800 0.137 0.000 2.049 365 Q HA -0.152 4.189 4.340 0.002 0.000 0.198 365 Q C 1.994 178.023 176.000 0.049 0.000 0.971 365 Q CA 1.241 57.091 55.803 0.078 0.000 0.833 365 Q CB -0.080 28.686 28.738 0.048 0.000 0.896 365 Q HN 0.381 nan 8.270 nan 0.000 0.434 366 E N 1.007 121.223 120.200 0.028 0.000 2.153 366 E HA -0.154 4.197 4.350 0.002 0.000 0.194 366 E C 0.951 177.565 176.600 0.024 0.000 0.988 366 E CA 1.095 57.503 56.400 0.014 0.000 0.811 366 E CB -0.082 29.614 29.700 -0.006 0.000 0.746 366 E HN 0.373 nan 8.360 nan 0.000 0.466 367 D N -0.103 120.322 120.400 0.042 0.000 2.340 367 D HA 0.015 4.656 4.640 0.002 0.000 0.220 367 D C -0.260 176.076 176.300 0.061 0.000 1.039 367 D CA 0.015 54.047 54.000 0.053 0.000 0.866 367 D CB -0.276 40.569 40.800 0.075 0.000 0.913 367 D HN 0.148 nan 8.370 nan 0.000 0.523 368 N N 0.617 119.354 118.700 0.061 0.000 2.735 368 N HA -0.190 4.551 4.740 0.002 0.000 0.248 368 N C -0.856 174.685 175.510 0.052 0.000 1.083 368 N CA 0.402 53.482 53.050 0.049 0.000 0.703 368 N CB -0.616 37.890 38.487 0.031 0.000 1.005 368 N HN 0.110 nan 8.380 nan 0.000 0.550 369 D N 0.066 120.516 120.400 0.084 0.000 2.563 369 D HA 0.444 5.085 4.640 0.002 0.000 0.222 369 D C 1.104 177.405 176.300 0.001 0.000 1.145 369 D CA 0.309 54.341 54.000 0.053 0.000 1.001 369 D CB 0.157 41.036 40.800 0.131 0.000 1.049 369 D HN 0.373 nan 8.370 nan 0.000 0.515 370 A N 3.459 126.277 122.820 -0.003 0.000 1.908 370 A HA -0.191 4.130 4.320 0.002 0.000 0.218 370 A C 2.080 179.635 177.584 -0.048 0.000 1.181 370 A CA 1.048 53.078 52.037 -0.011 0.000 0.627 370 A CB -0.489 18.509 19.000 -0.003 0.000 0.818 370 A HN 0.599 nan 8.150 nan 0.000 0.445 371 L N -1.397 119.782 121.223 -0.073 0.000 2.017 371 L HA -0.168 4.173 4.340 0.002 0.000 0.208 371 L C 2.458 179.222 176.870 -0.177 0.000 1.073 371 L CA 1.806 56.588 54.840 -0.098 0.000 0.745 371 L CB -0.221 41.786 42.059 -0.087 0.000 0.894 371 L HN 0.277 nan 8.230 nan 0.000 0.432 372 M N -0.615 118.790 119.600 -0.325 0.000 2.319 372 M HA -0.066 4.415 4.480 0.002 0.000 0.265 372 M C 2.395 178.363 176.300 -0.554 0.000 1.068 372 M CA 1.475 56.390 55.300 -0.642 0.000 1.118 372 M CB -1.470 30.323 32.600 -1.346 0.000 1.395 372 M HN 0.472 nan 8.290 nan 0.000 0.435 373 A N -0.695 121.962 122.820 -0.272 0.000 1.873 373 A HA -0.153 4.168 4.320 0.002 0.000 0.215 373 A C 2.390 179.984 177.584 0.016 0.000 1.186 373 A CA 2.337 54.372 52.037 -0.003 0.000 0.616 373 A CB -1.142 17.900 19.000 0.070 0.000 0.823 373 A HN 0.421 nan 8.150 nan 0.000 0.442 374 T N -1.000 113.550 114.554 -0.007 0.000 2.821 374 T HA -0.118 4.233 4.350 0.002 0.000 0.267 374 T C 1.913 176.634 174.700 0.036 0.000 1.046 374 T CA 1.800 63.925 62.100 0.042 0.000 1.139 374 T CB -0.212 68.676 68.868 0.033 0.000 0.871 374 T HN 0.602 nan 8.240 nan 0.000 0.454 375 E N 0.392 120.572 120.200 -0.034 0.000 2.204 375 E HA -0.063 4.288 4.350 0.002 0.000 0.194 375 E C 2.107 178.710 176.600 0.005 0.000 0.989 375 E CA 1.421 57.800 56.400 -0.036 0.000 0.824 375 E CB -0.567 29.078 29.700 -0.091 0.000 0.756 375 E HN 0.384 nan 8.360 nan 0.000 0.477 376 T N 0.668 115.237 114.554 0.026 0.000 2.821 376 T HA -0.048 4.303 4.350 0.002 0.000 0.267 376 T C 1.700 176.482 174.700 0.137 0.000 1.046 376 T CA 1.140 63.301 62.100 0.101 0.000 1.139 376 T CB -0.135 68.845 68.868 0.188 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.320 121.647 121.223 0.173 0.000 2.072 377 L HA -0.023 4.318 4.340 0.002 0.000 0.205 377 L C 2.741 179.744 176.870 0.222 0.000 1.079 377 L CA 0.929 55.948 54.840 0.299 0.000 0.752 377 L CB -0.378 41.906 42.059 0.376 0.000 0.906 377 L HN 0.049 nan 8.230 nan 0.000 0.436 378 K N 0.499 120.979 120.400 0.134 0.000 2.147 378 K HA -0.138 4.183 4.320 0.002 0.000 0.205 378 K C 2.126 178.723 176.600 -0.005 0.000 1.049 378 K CA 1.210 57.522 56.287 0.042 0.000 0.936 378 K CB -0.277 32.213 32.500 -0.016 0.000 0.722 378 K HN 0.309 nan 8.250 nan 0.000 0.446 379 R N 0.125 120.631 120.500 0.010 0.000 2.120 379 R HA -0.077 4.264 4.340 0.002 0.000 0.234 379 R C 2.261 178.543 176.300 -0.030 0.000 1.123 379 R CA 1.259 57.350 56.100 -0.015 0.000 0.975 379 R CB -0.229 30.075 30.300 0.007 0.000 0.866 379 R HN 0.163 nan 8.270 nan 0.000 0.446 380 A N 0.151 122.978 122.820 0.010 0.000 1.855 380 A HA -0.168 4.153 4.320 0.002 0.000 0.213 380 A C 1.931 179.442 177.584 -0.122 0.000 1.195 380 A CA 0.827 52.870 52.037 0.010 0.000 0.610 380 A CB -0.723 18.384 19.000 0.177 0.000 0.837 380 A HN 0.401 nan 8.150 nan 0.000 0.444 381 Y N 0.877 120.899 120.300 -0.464 0.000 2.207 381 Y HA -0.174 4.377 4.550 0.002 0.000 0.287 381 Y C 2.361 178.046 175.900 -0.358 0.000 1.156 381 Y CA 1.921 59.599 58.100 -0.702 0.000 1.182 381 Y CB -0.221 37.639 38.460 -0.999 0.000 0.979 381 Y HN 0.227 nan 8.280 nan 0.000 0.521 382 R N -0.370 119.907 120.500 -0.371 0.000 2.189 382 R HA -0.020 4.321 4.340 0.002 0.000 0.218 382 R C 0.423 176.538 176.300 -0.307 0.000 1.074 382 R CA 0.934 56.813 56.100 -0.368 0.000 0.991 382 R CB -0.528 29.654 30.300 -0.197 0.000 0.883 382 R HN 0.164 nan 8.270 nan 0.000 0.457 383 T N 1.703 116.107 114.554 -0.250 0.000 2.853 383 T HA -0.046 4.305 4.350 0.002 0.000 0.298 383 T C -0.125 174.449 174.700 -0.211 0.000 0.978 383 T CA 0.023 62.008 62.100 -0.191 0.000 1.152 383 T CB 0.800 69.583 68.868 -0.142 0.000 0.914 383 T HN 0.001 nan 8.240 nan 0.000 0.539 384 D N 3.417 123.712 120.400 -0.174 0.000 2.374 384 D HA 0.095 4.736 4.640 0.002 0.000 0.240 384 D C 1.121 177.344 176.300 -0.127 0.000 1.229 384 D CA -0.698 53.208 54.000 -0.156 0.000 0.895 384 D CB 0.362 41.086 40.800 -0.126 0.000 1.046 384 D HN 0.347 nan 8.370 nan 0.000 0.498 385 V N 1.642 121.479 119.914 -0.129 0.000 3.646 385 V HA 0.112 4.232 4.120 0.002 0.000 0.277 385 V C 1.704 177.756 176.094 -0.069 0.000 1.274 385 V CA 0.082 62.320 62.300 -0.103 0.000 1.164 385 V CB -0.029 31.726 31.823 -0.114 0.000 0.926 385 V HN 0.275 nan 8.190 nan 0.000 0.442 386 E N 2.598 122.758 120.200 -0.066 0.000 2.097 386 E HA -0.123 4.228 4.350 0.002 0.000 0.196 386 E C -0.166 176.435 176.600 0.001 0.000 1.000 386 E CA 2.348 58.724 56.400 -0.039 0.000 0.804 386 E CB -1.443 28.232 29.700 -0.042 0.000 0.740 386 E HN 0.513 nan 8.360 nan 0.000 0.454 387 P HA -0.096 nan 4.420 nan 0.000 0.218 387 P C 1.204 178.630 177.300 0.210 0.000 1.149 387 P CA 1.237 64.404 63.100 0.112 0.000 0.817 387 P CB -0.017 31.745 31.700 0.104 0.000 0.785 388 I N -1.787 118.865 120.570 0.137 0.000 2.202 388 I HA -0.210 3.961 4.170 0.002 0.000 0.242 388 I C 1.893 178.065 176.117 0.092 0.000 1.091 388 I CA 1.149 62.553 61.300 0.174 0.000 1.368 388 I CB -0.643 37.385 38.000 0.047 0.000 1.058 388 I HN -0.110 nan 8.210 nan 0.000 0.410 389 L N 0.849 122.089 121.223 0.029 0.000 2.046 389 L HA -0.177 4.163 4.340 0.002 0.000 0.208 389 L C 2.691 179.566 176.870 0.009 0.000 1.077 389 L CA 2.173 57.015 54.840 0.003 0.000 0.747 389 L CB -1.216 40.826 42.059 -0.028 0.000 0.896 389 L HN 0.198 nan 8.230 nan 0.000 0.432 390 A N -0.892 121.937 122.820 0.015 0.000 1.898 390 A HA -0.205 4.116 4.320 0.002 0.000 0.216 390 A C 2.323 179.897 177.584 -0.017 0.000 1.181 390 A CA 1.595 53.633 52.037 0.002 0.000 0.620 390 A CB -0.486 18.518 19.000 0.006 0.000 0.819 390 A HN 0.383 nan 8.150 nan 0.000 0.442 391 E N 0.422 120.606 120.200 -0.026 0.000 2.106 391 E HA -0.017 4.334 4.350 0.002 0.000 0.192 391 E C 1.950 178.502 176.600 -0.080 0.000 0.984 391 E CA 1.448 57.769 56.400 -0.131 0.000 0.806 391 E CB -0.473 29.012 29.700 -0.358 0.000 0.750 391 E HN 0.444 nan 8.360 nan 0.000 0.458 392 A N 0.852 123.663 122.820 -0.015 0.000 1.902 392 A HA -0.184 4.137 4.320 0.002 0.000 0.217 392 A C 2.246 179.834 177.584 0.006 0.000 1.181 392 A CA 1.666 53.706 52.037 0.005 0.000 0.623 392 A CB -0.461 18.555 19.000 0.027 0.000 0.818 392 A HN 0.209 nan 8.150 nan 0.000 0.443 393 R N -1.121 119.382 120.500 0.004 0.000 2.073 393 R HA -0.104 4.237 4.340 0.002 0.000 0.234 393 R C 2.567 178.868 176.300 0.001 0.000 1.134 393 R CA 1.488 57.594 56.100 0.010 0.000 0.952 393 R CB -0.357 29.947 30.300 0.005 0.000 0.850 393 R HN 0.545 nan 8.270 nan 0.000 0.433 394 R N 1.091 121.580 120.500 -0.019 0.000 2.091 394 R HA -0.134 4.207 4.340 0.002 0.000 0.238 394 R C 2.127 178.412 176.300 -0.024 0.000 1.136 394 R CA 1.590 57.674 56.100 -0.027 0.000 0.959 394 R CB -0.036 30.233 30.300 -0.053 0.000 0.856 394 R HN 0.160 nan 8.270 nan 0.000 0.437 395 R N -0.689 119.790 120.500 -0.034 0.000 2.189 395 R HA -0.045 4.296 4.340 0.002 0.000 0.223 395 R C 1.440 177.742 176.300 0.004 0.000 1.092 395 R CA 1.598 57.683 56.100 -0.025 0.000 0.989 395 R CB 0.086 30.365 30.300 -0.036 0.000 0.876 395 R HN 0.364 nan 8.270 nan 0.000 0.457 396 T N -3.769 110.796 114.554 0.018 0.000 3.176 396 T HA 0.303 4.654 4.350 0.002 0.000 0.263 396 T C 1.044 175.769 174.700 0.042 0.000 1.021 396 T CA 0.220 62.342 62.100 0.038 0.000 0.905 396 T CB 1.160 70.063 68.868 0.059 0.000 1.057 396 T HN 0.308 nan 8.240 nan 0.000 0.558 397 G N -0.004 108.819 108.800 0.038 0.000 2.141 397 G HA2 -0.019 3.942 3.960 0.002 0.000 0.231 397 G HA3 -0.019 3.942 3.960 0.002 0.000 0.231 397 G C 0.408 175.340 174.900 0.055 0.000 0.984 397 G CA -0.293 44.841 45.100 0.057 0.000 0.660 397 G HN 1.002 nan 8.290 nan 0.000 0.525 398 G N -0.614 108.207 108.800 0.034 0.000 2.583 398 G HA2 0.868 4.829 3.960 0.002 0.000 0.280 398 G HA3 0.868 4.829 3.960 0.002 0.000 0.280 398 G C 0.115 175.027 174.900 0.020 0.000 1.376 398 G CA 0.141 45.258 45.100 0.027 0.000 1.043 398 G HN 1.517 nan 8.290 nan 0.000 0.538 399 A N -1.273 121.556 122.820 0.014 0.000 2.317 399 A HA 0.576 4.897 4.320 0.002 0.000 0.327 399 A C 1.123 178.709 177.584 0.003 0.000 1.178 399 A CA -0.498 51.545 52.037 0.011 0.000 0.817 399 A CB 1.671 20.683 19.000 0.019 0.000 1.189 399 A HN 0.676 nan 8.150 nan 0.000 0.489 400 V N 1.189 121.103 119.914 -0.001 0.000 2.332 400 V HA -0.111 4.010 4.120 0.002 0.000 0.248 400 V C 0.801 176.894 176.094 -0.002 0.000 1.055 400 V CA 2.436 64.733 62.300 -0.005 0.000 1.038 400 V CB -0.304 31.514 31.823 -0.008 0.000 0.651 400 V HN 0.887 nan 8.190 nan 0.000 0.450 401 D N -1.489 118.913 120.400 0.004 0.000 2.408 401 D HA 0.245 4.886 4.640 0.002 0.000 0.261 401 D C -1.974 174.336 176.300 0.016 0.000 1.190 401 D CA -2.071 51.933 54.000 0.007 0.000 0.910 401 D CB 1.952 42.757 40.800 0.009 0.000 1.097 401 D HN 0.051 nan 8.370 nan 0.000 0.522 402 P HA -0.176 nan 4.420 nan 0.000 0.214 402 P C 1.657 178.984 177.300 0.044 0.000 1.163 402 P CA 0.719 63.826 63.100 0.013 0.000 0.889 402 P CB 0.485 32.173 31.700 -0.020 0.000 0.790 403 V N -0.211 119.721 119.914 0.030 0.000 2.407 403 V HA -0.246 3.875 4.120 0.002 0.000 0.248 403 V C 2.454 178.625 176.094 0.127 0.000 1.055 403 V CA 2.151 64.496 62.300 0.076 0.000 1.049 403 V CB -1.751 30.091 31.823 0.033 0.000 0.662 403 V HN 0.106 nan 8.190 nan 0.000 0.455 404 A N -0.156 122.708 122.820 0.073 0.000 1.877 404 A HA -0.232 4.089 4.320 0.002 0.000 0.216 404 A C 2.410 180.032 177.584 0.064 0.000 1.186 404 A CA 2.574 54.647 52.037 0.059 0.000 0.620 404 A CB -0.992 18.028 19.000 0.033 0.000 0.822 404 A HN 0.496 nan 8.150 nan 0.000 0.443 405 T N -1.606 112.989 114.554 0.068 0.000 2.821 405 T HA -0.144 4.207 4.350 0.002 0.000 0.267 405 T C 1.777 176.530 174.700 0.087 0.000 1.046 405 T CA 1.552 63.688 62.100 0.061 0.000 1.139 405 T CB -0.425 68.474 68.868 0.053 0.000 0.871 405 T HN 0.567 nan 8.240 nan 0.000 0.454 406 Y N 2.364 122.662 120.300 -0.004 0.000 2.128 406 Y HA -0.167 4.384 4.550 0.002 0.000 0.284 406 Y C 2.442 178.364 175.900 0.036 0.000 1.154 406 Y CA 1.350 59.451 58.100 0.002 0.000 1.149 406 Y CB -0.196 38.254 38.460 -0.016 0.000 0.976 406 Y HN 0.013 nan 8.280 nan 0.000 0.505 407 R N -0.164 120.340 120.500 0.007 0.000 2.092 407 R HA -0.078 4.263 4.340 0.002 0.000 0.231 407 R C 2.483 178.735 176.300 -0.081 0.000 1.119 407 R CA 1.025 57.077 56.100 -0.080 0.000 0.970 407 R CB -0.622 29.701 30.300 0.038 0.000 0.864 407 R HN 0.435 nan 8.270 nan 0.000 0.440 408 A N 1.158 123.959 122.820 -0.032 0.000 2.015 408 A HA -0.159 4.162 4.320 0.002 0.000 0.219 408 A C 2.193 179.754 177.584 -0.037 0.000 1.163 408 A CA 1.751 53.773 52.037 -0.024 0.000 0.646 408 A CB -0.407 18.591 19.000 -0.004 0.000 0.806 408 A HN 0.427 nan 8.150 nan 0.000 0.448 409 S N -1.473 114.195 115.700 -0.054 0.000 2.428 409 S HA 0.277 4.748 4.470 0.002 0.000 0.230 409 S C 1.587 176.159 174.600 -0.048 0.000 1.014 409 S CA 1.259 59.438 58.200 -0.035 0.000 0.957 409 S CB -0.661 62.532 63.200 -0.012 0.000 0.784 409 S HN 1.952 nan 8.310 nan 0.000 0.499 410 G N 0.314 109.048 108.800 -0.112 0.000 2.160 410 G HA2 -0.377 3.584 3.960 0.002 0.000 0.251 410 G HA3 -0.377 3.584 3.960 0.002 0.000 0.251 410 G C 0.219 175.060 174.900 -0.099 0.000 1.008 410 G CA 0.476 45.513 45.100 -0.104 0.000 0.724 410 G HN 0.615 nan 8.290 nan 0.000 0.514 411 Y N 0.886 121.023 120.300 -0.273 0.000 2.128 411 Y HA -0.191 4.360 4.550 0.001 0.000 0.284 411 Y C 2.789 178.616 175.900 -0.122 0.000 1.154 411 Y CA 2.798 60.788 58.100 -0.185 0.000 1.149 411 Y CB -0.183 38.167 38.460 -0.185 0.000 0.976 411 Y HN 0.335 nan 8.280 nan 0.000 0.505 412 R N 0.927 121.356 120.500 -0.118 0.000 2.083 412 R HA -0.150 4.191 4.340 0.002 0.000 0.237 412 R C 2.260 178.496 176.300 -0.106 0.000 1.137 412 R CA 1.858 57.930 56.100 -0.046 0.000 0.951 412 R CB -1.249 29.085 30.300 0.057 0.000 0.851 412 R HN 0.410 nan 8.270 nan 0.000 0.434 413 A N 0.716 123.476 122.820 -0.101 0.000 1.972 413 A HA -0.141 4.180 4.320 0.002 0.000 0.219 413 A C 2.255 179.775 177.584 -0.107 0.000 1.169 413 A CA 1.500 53.490 52.037 -0.079 0.000 0.635 413 A CB -0.625 18.339 19.000 -0.060 0.000 0.810 413 A HN 0.442 nan 8.150 nan 0.000 0.446 414 R N 0.310 120.713 120.500 -0.162 0.000 2.070 414 R HA -0.130 4.211 4.340 0.002 0.000 0.232 414 R C 2.056 178.232 176.300 -0.206 0.000 1.138 414 R CA 2.406 58.399 56.100 -0.178 0.000 0.936 414 R CB -0.651 29.520 30.300 -0.215 0.000 0.839 414 R HN 0.487 nan 8.270 nan 0.000 0.429 415 V N -1.303 118.410 119.914 -0.335 0.000 2.626 415 V HA 0.030 4.151 4.120 0.002 0.000 0.252 415 V C 2.349 178.371 176.094 -0.121 0.000 1.067 415 V CA 1.504 63.652 62.300 -0.254 0.000 1.081 415 V CB -0.972 30.645 31.823 -0.344 0.000 0.686 415 V HN 0.408 nan 8.190 nan 0.000 0.468 416 A N 0.796 123.555 122.820 -0.100 0.000 1.933 416 A HA 0.136 4.457 4.320 0.002 0.000 0.218 416 A C 2.404 179.967 177.584 -0.035 0.000 1.175 416 A CA 2.044 54.055 52.037 -0.044 0.000 0.628 416 A CB -0.828 18.154 19.000 -0.030 0.000 0.814 416 A HN 0.933 nan 8.150 nan 0.000 0.444 417 A N -0.480 122.311 122.820 -0.048 0.000 2.072 417 A HA 0.017 4.338 4.320 0.002 0.000 0.216 417 A C 1.803 179.370 177.584 -0.028 0.000 1.156 417 A CA 1.190 53.207 52.037 -0.033 0.000 0.701 417 A CB -0.245 18.733 19.000 -0.036 0.000 0.816 417 A HN 0.622 nan 8.150 nan 0.000 0.458 418 E N -0.374 119.803 120.200 -0.039 0.000 2.250 418 E HA 0.027 4.378 4.350 0.002 0.000 0.192 418 E C 0.389 176.983 176.600 -0.010 0.000 0.986 418 E CA 0.132 56.516 56.400 -0.026 0.000 0.849 418 E CB 0.170 29.848 29.700 -0.036 0.000 0.797 418 E HN 0.476 nan 8.360 nan 0.000 0.482 419 R N 1.828 122.322 120.500 -0.010 0.000 2.598 419 R HA 0.292 4.633 4.340 0.002 0.000 0.279 419 R C -2.341 173.966 176.300 0.011 0.000 0.984 419 R CA -2.019 54.085 56.100 0.007 0.000 0.999 419 R CB 0.444 30.752 30.300 0.013 0.000 1.114 419 R HN -0.035 nan 8.270 nan 0.000 0.493 420 P HA 0.036 nan 4.420 nan 0.000 0.269 420 P C -0.756 176.556 177.300 0.021 0.000 1.215 420 P CA -0.201 62.910 63.100 0.019 0.000 0.780 420 P CB 0.708 32.422 31.700 0.022 0.000 0.898 421 A N 2.657 125.490 122.820 0.020 0.000 2.425 421 A HA 0.360 4.681 4.320 0.002 0.000 0.242 421 A C 0.598 178.199 177.584 0.028 0.000 1.077 421 A CA 0.085 52.136 52.037 0.024 0.000 0.781 421 A CB -0.319 18.695 19.000 0.023 0.000 1.020 421 A HN 0.565 nan 8.150 nan 0.000 0.494 422 S N -1.334 114.387 115.700 0.035 0.000 2.747 422 S HA 0.687 5.158 4.470 0.002 0.000 0.300 422 S C -0.331 174.292 174.600 0.038 0.000 1.121 422 S CA -0.048 58.174 58.200 0.036 0.000 0.995 422 S CB 1.588 64.815 63.200 0.045 0.000 1.113 422 S HN 1.537 nan 8.310 nan 0.000 0.547 423 V N -0.954 118.979 119.914 0.032 0.000 2.686 423 V HA 0.927 5.048 4.120 0.002 0.000 0.306 423 V C -0.216 175.891 176.094 0.022 0.000 1.065 423 V CA -1.207 61.111 62.300 0.030 0.000 0.894 423 V CB 0.832 32.667 31.823 0.019 0.000 1.004 423 V HN 0.974 nan 8.190 nan 0.000 0.424 424 A N 3.163 126.004 122.820 0.036 0.000 2.371 424 A HA 0.977 5.298 4.320 0.002 0.000 0.257 424 A C 0.671 178.229 177.584 -0.044 0.000 1.089 424 A CA 0.462 52.498 52.037 -0.001 0.000 0.794 424 A CB 0.711 19.762 19.000 0.085 0.000 1.029 424 A HN 2.219 nan 8.150 nan 0.000 0.488 425 G N -0.457 108.270 108.800 -0.122 0.000 2.731 425 G HA2 0.612 4.573 3.960 0.002 0.000 0.309 425 G HA3 0.612 4.573 3.960 0.002 0.000 0.309 425 G C 0.036 174.851 174.900 -0.142 0.000 1.273 425 G CA 0.016 45.059 45.100 -0.094 0.000 0.798 425 G HN 1.259 nan 8.290 nan 0.000 0.509 426 G N -1.583 107.171 108.800 -0.076 0.000 2.588 426 G HA2 0.474 4.435 3.960 0.002 0.000 0.278 426 G HA3 0.474 4.435 3.960 0.002 0.000 0.278 426 G C 0.863 175.713 174.900 -0.083 0.000 1.307 426 G CA 0.398 45.461 45.100 -0.061 0.000 1.016 426 G HN 1.481 nan 8.290 nan 0.000 0.503 427 G N -2.268 106.489 108.800 -0.072 0.000 3.453 427 G HA2 0.455 4.416 3.960 0.002 0.000 0.263 427 G HA3 0.455 4.416 3.960 0.002 0.000 0.263 427 G C 0.996 175.856 174.900 -0.067 0.000 1.060 427 G CA 0.674 45.724 45.100 -0.083 0.000 0.793 427 G HN 1.989 nan 8.290 nan 0.000 0.532 428 G N 0.397 109.168 108.800 -0.048 0.000 2.132 428 G HA2 -0.276 3.685 3.960 0.002 0.000 0.228 428 G HA3 -0.276 3.685 3.960 0.002 0.000 0.228 428 G C 1.040 175.918 174.900 -0.037 0.000 1.000 428 G CA 0.279 45.361 45.100 -0.030 0.000 0.693 428 G HN 0.497 nan 8.290 nan 0.000 0.515 429 I N 0.303 120.833 120.570 -0.067 0.000 2.614 429 I HA 0.190 4.361 4.170 0.002 0.000 0.258 429 I C 1.331 177.433 176.117 -0.025 0.000 1.189 429 I CA 1.685 62.927 61.300 -0.097 0.000 1.462 429 I CB -0.077 37.807 38.000 -0.193 0.000 1.092 429 I HN 0.518 nan 8.210 nan 0.000 0.442 430 I N -3.630 116.949 120.570 0.014 0.000 3.195 430 I HA 0.626 4.797 4.170 0.002 0.000 0.313 430 I C 0.183 176.336 176.117 0.059 0.000 1.237 430 I CA -1.064 60.266 61.300 0.050 0.000 0.963 430 I CB 1.124 39.176 38.000 0.086 0.000 1.278 430 I HN -0.211 nan 8.210 nan 0.000 0.460 431 G N 1.162 110.001 108.800 0.065 0.000 2.562 431 G HA2 0.458 4.419 3.960 0.002 0.000 0.275 431 G HA3 0.458 4.419 3.960 0.002 0.000 0.275 431 G C 0.024 174.943 174.900 0.032 0.000 1.196 431 G CA -0.094 45.029 45.100 0.038 0.000 0.908 431 G HN 0.995 nan 8.290 nan 0.000 0.524 432 S N -0.693 114.975 115.700 -0.054 0.000 2.560 432 S HA 0.356 4.827 4.470 0.002 0.000 0.276 432 S C 0.104 174.628 174.600 -0.127 0.000 1.350 432 S CA 0.642 58.726 58.200 -0.194 0.000 1.024 432 S CB 0.403 63.519 63.200 -0.139 0.000 0.864 432 S HN 1.181 nan 8.310 nan 0.000 0.536 433 H N 0.000 119.075 119.070 0.009 0.000 2.539 433 H HA 0.000 4.557 4.556 0.002 0.000 0.296 433 H CA 0.000 56.054 56.048 0.011 0.000 1.023 433 H CB 0.000 29.770 29.762 0.013 0.000 1.292 433 H HN 0.000 nan 8.280 nan 0.000 0.496