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 3itx_1_C DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.823 175.800 0.038 0.000 0.967 4 F CA 0.000 58.011 58.000 0.018 0.000 1.383 4 F CB 0.000 39.007 39.000 0.012 0.000 1.145 5 R N 1.106 121.720 120.500 0.191 0.000 2.117 5 R HA 0.010 4.352 4.340 0.002 0.000 0.243 5 R C 0.541 176.950 176.300 0.181 0.000 1.143 5 R CA 1.145 57.350 56.100 0.175 0.000 0.968 5 R CB 0.024 30.361 30.300 0.062 0.000 0.863 5 R HN 0.298 nan 8.270 nan 0.000 0.444 6 I N 0.895 121.544 120.570 0.132 0.000 2.354 6 I HA 0.248 4.420 4.170 0.002 0.000 0.292 6 I C 0.196 176.360 176.117 0.078 0.000 0.989 6 I CA -1.715 59.640 61.300 0.090 0.000 1.188 6 I CB 1.139 39.158 38.000 0.032 0.000 1.342 6 I HN -0.073 nan 8.210 nan 0.000 0.457 7 A N 6.125 128.980 122.820 0.059 0.000 2.548 7 A HA 0.042 4.363 4.320 0.002 0.000 0.247 7 A C 1.262 178.810 177.584 -0.059 0.000 1.067 7 A CA 0.100 52.149 52.037 0.019 0.000 0.757 7 A CB 0.048 19.060 19.000 0.020 0.000 0.996 7 A HN 0.827 nan 8.150 nan 0.000 0.504 8 Q N 1.277 120.991 119.800 -0.144 0.000 2.181 8 Q HA -0.208 4.133 4.340 0.002 0.000 0.205 8 Q C 1.345 177.268 176.000 -0.128 0.000 0.980 8 Q CA 1.556 57.223 55.803 -0.227 0.000 0.862 8 Q CB -0.100 28.426 28.738 -0.353 0.000 0.905 8 Q HN 1.006 nan 8.270 nan 0.000 0.429 9 D N 0.151 120.503 120.400 -0.080 0.000 2.178 9 D HA -0.124 4.517 4.640 0.002 0.000 0.202 9 D C 1.794 178.067 176.300 -0.045 0.000 0.974 9 D CA 0.989 54.957 54.000 -0.054 0.000 0.841 9 D CB -0.218 40.562 40.800 -0.033 0.000 0.953 9 D HN 0.122 nan 8.370 nan 0.000 0.478 10 V N 0.953 120.844 119.914 -0.039 0.000 2.323 10 V HA -0.189 3.932 4.120 0.002 0.000 0.244 10 V C 2.995 179.068 176.094 -0.034 0.000 1.041 10 V CA 1.095 63.377 62.300 -0.029 0.000 1.025 10 V CB -0.320 31.493 31.823 -0.017 0.000 0.656 10 V HN 0.092 nan 8.190 nan 0.000 0.451 11 V N 0.574 120.458 119.914 -0.049 0.000 2.332 11 V HA -0.289 3.833 4.120 0.002 0.000 0.248 11 V C 2.725 178.788 176.094 -0.052 0.000 1.055 11 V CA 2.167 64.436 62.300 -0.052 0.000 1.038 11 V CB -1.207 30.569 31.823 -0.079 0.000 0.651 11 V HN 0.557 nan 8.190 nan 0.000 0.450 12 A N 0.097 122.880 122.820 -0.062 0.000 1.877 12 A HA -0.257 4.065 4.320 0.002 0.000 0.216 12 A C 2.403 179.963 177.584 -0.040 0.000 1.186 12 A CA 2.099 54.103 52.037 -0.055 0.000 0.620 12 A CB -0.574 18.391 19.000 -0.060 0.000 0.822 12 A HN 0.504 nan 8.150 nan 0.000 0.443 13 R N -0.476 120.003 120.500 -0.035 0.000 2.073 13 R HA -0.151 4.191 4.340 0.002 0.000 0.234 13 R C 1.778 178.065 176.300 -0.023 0.000 1.134 13 R CA 1.719 57.803 56.100 -0.026 0.000 0.952 13 R CB -0.200 30.087 30.300 -0.023 0.000 0.850 13 R HN 0.407 nan 8.270 nan 0.000 0.433 14 E N 0.335 120.522 120.200 -0.022 0.000 2.204 14 E HA -0.116 4.236 4.350 0.002 0.000 0.194 14 E C 1.457 178.046 176.600 -0.019 0.000 0.989 14 E CA 0.719 57.109 56.400 -0.016 0.000 0.824 14 E CB -0.186 29.507 29.700 -0.011 0.000 0.756 14 E HN 0.404 nan 8.360 nan 0.000 0.477 15 N N 1.123 119.807 118.700 -0.026 0.000 2.207 15 N HA -0.088 4.653 4.740 0.002 0.000 0.182 15 N C 1.275 176.768 175.510 -0.028 0.000 1.020 15 N CA 0.777 53.809 53.050 -0.029 0.000 0.858 15 N CB -0.173 38.291 38.487 -0.037 0.000 0.991 15 N HN 0.148 nan 8.380 nan 0.000 0.427 16 D N 0.680 121.063 120.400 -0.028 0.000 2.178 16 D HA -0.141 4.500 4.640 0.002 0.000 0.201 16 D C 1.828 178.116 176.300 -0.020 0.000 0.980 16 D CA 0.574 54.559 54.000 -0.025 0.000 0.842 16 D CB -0.035 40.751 40.800 -0.025 0.000 0.948 16 D HN 0.281 nan 8.370 nan 0.000 0.472 17 R N 0.733 121.222 120.500 -0.018 0.000 2.148 17 R HA -0.031 4.310 4.340 0.002 0.000 0.227 17 R C 1.327 177.619 176.300 -0.013 0.000 1.103 17 R CA 0.901 56.993 56.100 -0.014 0.000 0.983 17 R CB 0.217 30.510 30.300 -0.012 0.000 0.874 17 R HN 0.092 nan 8.270 nan 0.000 0.451 18 R N -1.423 119.068 120.500 -0.015 0.000 2.476 18 R HA 0.252 4.593 4.340 0.002 0.000 0.276 18 R C 1.617 177.907 176.300 -0.017 0.000 0.941 18 R CA 0.361 56.453 56.100 -0.014 0.000 1.088 18 R CB 0.734 31.027 30.300 -0.012 0.000 1.216 18 R HN 0.076 nan 8.270 nan 0.000 0.533 19 A N 0.952 123.759 122.820 -0.022 0.000 1.902 19 A HA -0.202 4.120 4.320 0.002 0.000 0.217 19 A C 2.138 179.710 177.584 -0.020 0.000 1.181 19 A CA 2.026 54.047 52.037 -0.027 0.000 0.623 19 A CB -0.488 18.493 19.000 -0.031 0.000 0.818 19 A HN 0.258 nan 8.150 nan 0.000 0.443 20 S N -0.454 115.238 115.700 -0.014 0.000 2.356 20 S HA -0.075 4.396 4.470 0.002 0.000 0.223 20 S C 2.198 176.796 174.600 -0.002 0.000 1.032 20 S CA 1.723 59.919 58.200 -0.008 0.000 1.005 20 S CB -0.496 62.699 63.200 -0.008 0.000 0.867 20 S HN 0.841 nan 8.310 nan 0.000 0.449 21 A N 1.196 124.015 122.820 -0.003 0.000 1.930 21 A HA 0.030 4.352 4.320 0.002 0.000 0.217 21 A C 2.145 179.736 177.584 0.011 0.000 1.175 21 A CA 1.584 53.622 52.037 0.002 0.000 0.627 21 A CB -0.847 18.151 19.000 -0.002 0.000 0.815 21 A HN 0.573 nan 8.150 nan 0.000 0.443 22 L N 0.095 121.322 121.223 0.007 0.000 2.046 22 L HA -0.122 4.220 4.340 0.002 0.000 0.208 22 L C 2.230 179.128 176.870 0.047 0.000 1.077 22 L CA 2.639 57.491 54.840 0.019 0.000 0.747 22 L CB -0.633 41.420 42.059 -0.010 0.000 0.896 22 L HN 0.455 nan 8.230 nan 0.000 0.432 23 K N -0.846 119.568 120.400 0.022 0.000 2.063 23 K HA -0.200 4.121 4.320 0.002 0.000 0.208 23 K C 1.965 178.611 176.600 0.076 0.000 1.048 23 K CA 1.591 57.903 56.287 0.040 0.000 0.928 23 K CB -0.039 32.468 32.500 0.011 0.000 0.713 23 K HN 0.346 nan 8.250 nan 0.000 0.442 24 E N 1.190 121.416 120.200 0.045 0.000 2.031 24 E HA -0.184 4.167 4.350 0.002 0.000 0.193 24 E C 1.832 178.456 176.600 0.039 0.000 0.994 24 E CA 1.261 57.682 56.400 0.034 0.000 0.800 24 E CB -0.356 29.353 29.700 0.015 0.000 0.752 24 E HN 0.420 nan 8.360 nan 0.000 0.447 25 D N -0.171 120.255 120.400 0.043 0.000 2.144 25 D HA -0.158 4.483 4.640 0.002 0.000 0.199 25 D C 1.931 178.260 176.300 0.048 0.000 0.984 25 D CA 0.753 54.771 54.000 0.030 0.000 0.834 25 D CB -0.354 40.461 40.800 0.025 0.000 0.955 25 D HN 0.205 nan 8.370 nan 0.000 0.465 26 Y N 1.958 122.240 120.300 -0.029 0.000 2.200 26 Y HA -0.147 4.404 4.550 0.002 0.000 0.290 26 Y C 2.138 178.022 175.900 -0.027 0.000 1.137 26 Y CA 1.552 59.635 58.100 -0.029 0.000 1.163 26 Y CB 0.071 38.516 38.460 -0.025 0.000 0.988 26 Y HN -0.043 nan 8.280 nan 0.000 0.518 27 E N -0.313 119.945 120.200 0.096 0.000 2.106 27 E HA -0.173 4.178 4.350 0.002 0.000 0.192 27 E C 2.323 178.891 176.600 -0.054 0.000 0.984 27 E CA 0.825 57.236 56.400 0.018 0.000 0.806 27 E CB -0.278 29.455 29.700 0.054 0.000 0.750 27 E HN 0.550 nan 8.360 nan 0.000 0.458 28 A N 1.418 124.212 122.820 -0.044 0.000 1.898 28 A HA -0.145 4.176 4.320 0.002 0.000 0.216 28 A C 2.176 179.703 177.584 -0.095 0.000 1.181 28 A CA 0.949 52.952 52.037 -0.057 0.000 0.620 28 A CB -0.445 18.531 19.000 -0.040 0.000 0.819 28 A HN 0.218 nan 8.150 nan 0.000 0.442 29 L N 0.129 121.271 121.223 -0.135 0.000 2.093 29 L HA 0.053 4.394 4.340 0.002 0.000 0.208 29 L C 2.329 179.071 176.870 -0.213 0.000 1.085 29 L CA 2.144 56.881 54.840 -0.173 0.000 0.755 29 L CB -1.058 40.878 42.059 -0.205 0.000 0.904 29 L HN 0.285 nan 8.230 nan 0.000 0.435 30 G N -0.882 107.749 108.800 -0.282 0.000 2.418 30 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 30 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 30 G C 1.592 176.407 174.900 -0.141 0.000 1.158 30 G CA 0.805 45.751 45.100 -0.257 0.000 0.771 30 G HN 0.616 nan 8.290 nan 0.000 0.545 31 A N 0.966 123.722 122.820 -0.106 0.000 1.898 31 A HA -0.099 4.223 4.320 0.002 0.000 0.216 31 A C 2.224 179.767 177.584 -0.069 0.000 1.181 31 A CA 1.861 53.856 52.037 -0.070 0.000 0.620 31 A CB -0.565 18.403 19.000 -0.053 0.000 0.819 31 A HN 0.430 nan 8.150 nan 0.000 0.442 32 N N 0.473 119.125 118.700 -0.080 0.000 2.084 32 N HA -0.120 4.622 4.740 0.002 0.000 0.190 32 N C 1.735 177.202 175.510 -0.072 0.000 1.030 32 N CA 1.686 54.692 53.050 -0.072 0.000 0.849 32 N CB -0.293 38.146 38.487 -0.080 0.000 1.012 32 N HN 0.499 nan 8.380 nan 0.000 0.423 33 L N 0.731 121.900 121.223 -0.091 0.000 2.131 33 L HA -0.082 4.260 4.340 0.002 0.000 0.210 33 L C 2.671 179.503 176.870 -0.064 0.000 1.092 33 L CA 1.024 55.814 54.840 -0.083 0.000 0.759 33 L CB -0.496 41.499 42.059 -0.107 0.000 0.903 33 L HN 0.168 nan 8.230 nan 0.000 0.435 34 A N 0.401 123.183 122.820 -0.064 0.000 1.933 34 A HA -0.212 4.109 4.320 0.002 0.000 0.218 34 A C 2.333 179.894 177.584 -0.037 0.000 1.175 34 A CA 1.479 53.487 52.037 -0.047 0.000 0.628 34 A CB -0.450 18.524 19.000 -0.044 0.000 0.814 34 A HN 0.334 nan 8.150 nan 0.000 0.444 35 R N -0.960 119.517 120.500 -0.038 0.000 2.237 35 R HA 0.011 4.353 4.340 0.002 0.000 0.219 35 R C 1.495 177.779 176.300 -0.026 0.000 1.080 35 R CA 1.050 57.132 56.100 -0.030 0.000 0.995 35 R CB -0.106 30.175 30.300 -0.030 0.000 0.875 35 R HN 0.431 nan 8.270 nan 0.000 0.462 36 R N -0.677 119.805 120.500 -0.030 0.000 2.393 36 R HA 0.156 4.497 4.340 0.002 0.000 0.244 36 R C 0.526 176.812 176.300 -0.022 0.000 0.920 36 R CA 0.443 56.529 56.100 -0.024 0.000 1.076 36 R CB 1.056 31.340 30.300 -0.028 0.000 1.119 36 R HN 0.262 nan 8.270 nan 0.000 0.524 37 G N 0.766 109.552 108.800 -0.025 0.000 2.176 37 G HA2 -0.241 3.721 3.960 0.002 0.000 0.252 37 G HA3 -0.241 3.721 3.960 0.002 0.000 0.252 37 G C -0.130 174.755 174.900 -0.025 0.000 1.024 37 G CA 0.137 45.224 45.100 -0.022 0.000 0.755 37 G HN 0.156 nan 8.290 nan 0.000 0.507 38 V N 0.256 120.149 119.914 -0.034 0.000 2.540 38 V HA 0.543 4.664 4.120 0.002 0.000 0.302 38 V C -0.301 175.765 176.094 -0.046 0.000 1.035 38 V CA -0.680 61.596 62.300 -0.040 0.000 0.873 38 V CB 2.018 33.812 31.823 -0.049 0.000 0.992 38 V HN 0.342 nan 8.190 nan 0.000 0.428 39 D N 3.407 123.785 120.400 -0.038 0.000 2.380 39 D HA 0.210 4.851 4.640 0.002 0.000 0.230 39 D C 0.992 177.265 176.300 -0.044 0.000 1.154 39 D CA -0.179 53.800 54.000 -0.035 0.000 0.859 39 D CB 1.101 41.892 40.800 -0.016 0.000 1.045 39 D HN 0.524 nan 8.370 nan 0.000 0.495 40 I N 3.234 123.758 120.570 -0.077 0.000 2.315 40 I HA -0.248 3.923 4.170 0.002 0.000 0.251 40 I C 1.449 177.557 176.117 -0.015 0.000 1.125 40 I CA 1.221 62.456 61.300 -0.108 0.000 1.392 40 I CB 0.335 38.171 38.000 -0.272 0.000 1.065 40 I HN 0.416 nan 8.210 nan 0.000 0.424 41 E N 0.897 121.114 120.200 0.029 0.000 2.106 41 E HA -0.184 4.168 4.350 0.002 0.000 0.192 41 E C 2.238 178.867 176.600 0.049 0.000 0.984 41 E CA 1.317 57.764 56.400 0.078 0.000 0.806 41 E CB -0.347 29.395 29.700 0.069 0.000 0.750 41 E HN 0.644 nan 8.360 nan 0.000 0.458 42 A N 0.926 123.759 122.820 0.021 0.000 1.933 42 A HA -0.117 4.204 4.320 0.002 0.000 0.218 42 A C 2.577 180.166 177.584 0.008 0.000 1.175 42 A CA 1.308 53.355 52.037 0.015 0.000 0.628 42 A CB -0.487 18.515 19.000 0.004 0.000 0.814 42 A HN 0.132 nan 8.150 nan 0.000 0.444 43 V N -0.503 119.404 119.914 -0.011 0.000 2.323 43 V HA -0.191 3.930 4.120 0.002 0.000 0.244 43 V C 2.696 178.790 176.094 0.001 0.000 1.041 43 V CA 2.372 64.650 62.300 -0.037 0.000 1.025 43 V CB -1.369 30.411 31.823 -0.071 0.000 0.656 43 V HN 0.567 nan 8.190 nan 0.000 0.451 44 T N 0.706 115.286 114.554 0.042 0.000 2.720 44 T HA -0.185 4.166 4.350 0.002 0.000 0.268 44 T C 2.084 176.821 174.700 0.063 0.000 1.037 44 T CA 1.680 63.827 62.100 0.079 0.000 1.144 44 T CB -0.463 68.497 68.868 0.152 0.000 0.864 44 T HN 0.565 nan 8.240 nan 0.000 0.444 45 A N 1.829 124.683 122.820 0.056 0.000 1.908 45 A HA -0.148 4.174 4.320 0.002 0.000 0.218 45 A C 2.263 179.882 177.584 0.058 0.000 1.181 45 A CA 1.575 53.643 52.037 0.052 0.000 0.627 45 A CB -0.405 18.623 19.000 0.047 0.000 0.818 45 A HN 0.478 nan 8.150 nan 0.000 0.445 46 K N -0.517 119.925 120.400 0.071 0.000 2.155 46 K HA -0.002 4.320 4.320 0.002 0.000 0.203 46 K C 1.808 178.527 176.600 0.198 0.000 1.052 46 K CA 1.166 57.529 56.287 0.128 0.000 0.948 46 K CB -0.274 32.306 32.500 0.133 0.000 0.728 46 K HN 0.306 nan 8.250 nan 0.000 0.448 47 V N 2.211 122.218 119.914 0.156 0.000 2.407 47 V HA -0.214 3.908 4.120 0.002 0.000 0.248 47 V C 1.760 177.896 176.094 0.070 0.000 1.055 47 V CA 1.744 64.146 62.300 0.170 0.000 1.049 47 V CB -0.451 31.421 31.823 0.081 0.000 0.662 47 V HN 0.338 nan 8.190 nan 0.000 0.455 48 E N -0.065 120.157 120.200 0.036 0.000 2.333 48 E HA -0.189 4.163 4.350 0.002 0.000 0.198 48 E C 1.738 178.270 176.600 -0.114 0.000 1.007 48 E CA 0.750 57.158 56.400 0.014 0.000 0.845 48 E CB -0.088 29.640 29.700 0.046 0.000 0.766 48 E HN 0.570 nan 8.360 nan 0.000 0.507 49 K N -0.006 120.270 120.400 -0.207 0.000 2.358 49 K HA 0.098 4.419 4.320 0.002 0.000 0.197 49 K C -0.174 175.858 176.600 -0.947 0.000 1.025 49 K CA -0.297 55.692 56.287 -0.497 0.000 1.104 49 K CB 0.364 32.771 32.500 -0.156 0.000 0.855 49 K HN -0.028 nan 8.250 nan 0.000 0.531 50 F N 1.476 120.941 119.950 -0.810 0.000 2.411 50 F HA 0.322 4.850 4.527 0.002 0.000 0.355 50 F C -0.709 174.674 175.800 -0.696 0.000 1.117 50 F CA -0.930 56.629 58.000 -0.735 0.000 1.139 50 F CB 0.346 38.950 39.000 -0.660 0.000 1.120 50 F HN -0.227 nan 8.300 nan 0.000 0.493 51 F N 5.077 124.597 119.950 -0.717 0.000 2.561 51 F HA 0.690 5.219 4.527 0.002 0.000 0.321 51 F C -0.610 174.892 175.800 -0.496 0.000 1.065 51 F CA -1.423 56.320 58.000 -0.428 0.000 0.934 51 F CB 1.629 40.481 39.000 -0.245 0.000 1.215 51 F HN 0.219 nan 8.300 nan 0.000 0.471 52 V N 1.831 121.750 119.914 0.008 0.000 2.686 52 V HA 0.856 4.977 4.120 0.002 0.000 0.306 52 V C -0.649 175.483 176.094 0.064 0.000 1.065 52 V CA -0.770 61.574 62.300 0.073 0.000 0.894 52 V CB 1.490 33.415 31.823 0.170 0.000 1.004 52 V HN 1.068 nan 8.190 nan 0.000 0.424 53 A N 5.576 128.432 122.820 0.060 0.000 2.407 53 A HA 0.663 4.984 4.320 0.002 0.000 0.248 53 A C -0.077 177.487 177.584 -0.033 0.000 1.082 53 A CA 0.239 52.275 52.037 -0.002 0.000 0.785 53 A CB 0.712 19.717 19.000 0.007 0.000 1.020 53 A HN 1.849 nan 8.150 nan 0.000 0.489 54 V N 0.021 119.881 119.914 -0.090 0.000 2.513 54 V HA 0.678 4.799 4.120 0.002 0.000 0.299 54 V C -2.613 173.329 176.094 -0.253 0.000 1.035 54 V CA -2.505 59.708 62.300 -0.145 0.000 0.889 54 V CB 1.556 33.302 31.823 -0.128 0.000 0.988 54 V HN 0.779 nan 8.190 nan 0.000 0.440 55 P HA 0.178 nan 4.420 nan 0.000 0.282 55 P C 0.940 177.830 177.300 -0.683 0.000 1.262 55 P CA 0.095 62.605 63.100 -0.984 0.000 0.773 55 P CB 1.708 32.407 31.700 -1.668 0.000 0.879 56 S N 3.137 118.641 115.700 -0.327 0.000 2.383 56 S HA -0.194 4.277 4.470 0.002 0.000 0.229 56 S C 1.459 176.114 174.600 0.090 0.000 1.030 56 S CA 0.928 59.138 58.200 0.015 0.000 1.002 56 S CB -1.452 61.902 63.200 0.256 0.000 0.829 56 S HN 0.701 nan 8.310 nan 0.000 0.467 57 W N 1.693 123.116 121.300 0.205 0.000 3.180 57 W HA 0.595 5.256 4.660 0.002 0.000 0.254 57 W C 1.674 178.258 176.519 0.109 0.000 1.318 57 W CA -0.359 57.075 57.345 0.149 0.000 1.608 57 W CB -0.675 28.933 29.460 0.246 0.000 1.124 57 W HN 0.195 nan 8.180 nan 0.000 0.694 58 G N 1.294 109.928 108.800 -0.277 0.000 2.683 58 G HA2 -0.074 3.888 3.960 0.002 0.000 0.213 58 G HA3 -0.074 3.888 3.960 0.002 0.000 0.213 58 G C 1.212 176.177 174.900 0.107 0.000 1.142 58 G CA 0.964 46.018 45.100 -0.078 0.000 0.793 58 G HN 0.409 nan 8.290 nan 0.000 0.534 59 V N -1.421 118.512 119.914 0.032 0.000 3.461 59 V HA 0.393 4.515 4.120 0.002 0.000 0.267 59 V C 1.233 177.375 176.094 0.080 0.000 1.186 59 V CA 0.223 62.544 62.300 0.035 0.000 1.154 59 V CB -0.607 31.229 31.823 0.022 0.000 0.802 59 V HN 0.198 nan 8.190 nan 0.000 0.474 60 G N 0.015 108.877 108.800 0.103 0.000 2.412 60 G HA2 0.486 4.447 3.960 0.002 0.000 0.318 60 G HA3 0.486 4.447 3.960 0.002 0.000 0.318 60 G C -0.301 174.671 174.900 0.120 0.000 1.146 60 G CA -0.355 44.800 45.100 0.093 0.000 0.882 60 G HN 0.185 nan 8.290 nan 0.000 0.501 61 T N 0.816 115.433 114.554 0.105 0.000 2.888 61 T HA 0.434 4.786 4.350 0.002 0.000 0.301 61 T C 0.997 175.754 174.700 0.094 0.000 1.001 61 T CA 0.564 62.737 62.100 0.122 0.000 1.147 61 T CB 1.026 69.964 68.868 0.117 0.000 0.931 61 T HN 0.705 nan 8.240 nan 0.000 0.541 62 G N 1.100 109.960 108.800 0.100 0.000 2.522 62 G HA2 0.717 4.679 3.960 0.002 0.000 0.304 62 G HA3 0.717 4.679 3.960 0.002 0.000 0.304 62 G C -0.078 174.858 174.900 0.061 0.000 1.210 62 G CA -0.424 44.714 45.100 0.063 0.000 0.960 62 G HN 0.969 nan 8.290 nan 0.000 0.497 63 G N -1.794 107.028 108.800 0.037 0.000 2.721 63 G HA2 0.714 4.676 3.960 0.002 0.000 0.296 63 G HA3 0.714 4.676 3.960 0.002 0.000 0.296 63 G C -0.395 174.527 174.900 0.037 0.000 1.383 63 G CA 0.330 45.447 45.100 0.029 0.000 0.788 63 G HN 1.095 nan 8.290 nan 0.000 0.500 64 T N -2.958 111.624 114.554 0.047 0.000 2.870 64 T HA 0.434 4.785 4.350 0.002 0.000 0.277 64 T C 1.463 176.156 174.700 -0.011 0.000 1.000 64 T CA -0.191 61.948 62.100 0.064 0.000 0.982 64 T CB 1.653 70.630 68.868 0.181 0.000 1.249 64 T HN 0.779 nan 8.240 nan 0.000 0.589 65 R N -0.603 119.833 120.500 -0.106 0.000 2.237 65 R HA 0.089 4.431 4.340 0.002 0.000 0.219 65 R C 1.208 177.306 176.300 -0.336 0.000 1.080 65 R CA 1.113 57.065 56.100 -0.248 0.000 0.995 65 R CB -0.717 29.365 30.300 -0.364 0.000 0.875 65 R HN 0.506 nan 8.270 nan 0.000 0.462 66 F N 0.981 120.927 119.950 -0.006 0.000 2.387 66 F HA 0.367 4.895 4.527 0.002 0.000 0.294 66 F C 1.095 176.849 175.800 -0.076 0.000 1.093 66 F CA 0.618 58.609 58.000 -0.016 0.000 1.420 66 F CB 0.335 39.345 39.000 0.016 0.000 1.086 66 F HN 0.227 nan 8.300 nan 0.000 0.531 67 A N -0.418 122.410 122.820 0.013 0.000 2.550 67 A HA 0.602 4.923 4.320 0.002 0.000 0.295 67 A C -1.212 176.138 177.584 -0.389 0.000 1.001 67 A CA -0.886 50.992 52.037 -0.265 0.000 0.660 67 A CB 0.865 19.577 19.000 -0.481 0.000 1.308 67 A HN 0.058 nan 8.150 nan 0.000 0.426 68 R N 0.306 120.498 120.500 -0.513 0.000 2.561 68 R HA 0.723 5.065 4.340 0.002 0.000 0.297 68 R C -2.035 173.979 176.300 -0.477 0.000 0.969 68 R CA -0.510 55.384 56.100 -0.344 0.000 0.879 68 R CB 0.837 31.049 30.300 -0.147 0.000 1.178 68 R HN 0.579 nan 8.270 nan 0.000 0.445 69 F N 5.632 125.613 119.950 0.052 0.000 2.449 69 F HA 0.335 4.863 4.527 0.002 0.000 0.344 69 F C -1.665 174.163 175.800 0.047 0.000 1.180 69 F CA -2.162 55.866 58.000 0.047 0.000 1.209 69 F CB 0.988 40.017 39.000 0.049 0.000 1.440 69 F HN 0.319 nan 8.300 nan 0.000 0.526 70 P HA 0.160 nan 4.420 nan 0.000 0.267 70 P C 0.392 177.765 177.300 0.121 0.000 1.200 70 P CA 0.153 63.322 63.100 0.115 0.000 0.772 70 P CB 1.408 33.149 31.700 0.069 0.000 0.855 71 G N 1.305 110.168 108.800 0.104 0.000 2.606 71 G HA2 0.528 4.489 3.960 0.002 0.000 0.262 71 G HA3 0.528 4.489 3.960 0.002 0.000 0.262 71 G C -0.283 174.660 174.900 0.072 0.000 1.394 71 G CA -0.379 44.775 45.100 0.091 0.000 1.044 71 G HN 0.668 nan 8.290 nan 0.000 0.553 72 T N -3.565 111.027 114.554 0.063 0.000 2.899 72 T HA 0.459 4.810 4.350 0.002 0.000 0.284 72 T C 1.202 175.928 174.700 0.044 0.000 1.004 72 T CA 0.695 62.822 62.100 0.045 0.000 1.043 72 T CB 1.110 69.997 68.868 0.032 0.000 1.013 72 T HN 2.157 nan 8.240 nan 0.000 0.518 73 G N 1.236 110.052 108.800 0.026 0.000 2.305 73 G HA2 -0.205 3.756 3.960 0.002 0.000 0.287 73 G HA3 -0.205 3.756 3.960 0.002 0.000 0.287 73 G C -0.038 174.886 174.900 0.042 0.000 1.036 73 G CA -0.113 44.997 45.100 0.017 0.000 0.887 73 G HN 0.892 nan 8.290 nan 0.000 0.505 74 E N 0.953 121.181 120.200 0.048 0.000 2.465 74 E HA 0.136 4.488 4.350 0.002 0.000 0.260 74 E C -1.589 175.044 176.600 0.055 0.000 0.980 74 E CA -1.060 55.374 56.400 0.056 0.000 0.927 74 E CB 0.703 30.431 29.700 0.046 0.000 0.934 74 E HN 0.391 nan 8.360 nan 0.000 0.459 75 P HA 0.094 nan 4.420 nan 0.000 0.271 75 P C -0.479 176.858 177.300 0.062 0.000 1.216 75 P CA 0.063 63.209 63.100 0.075 0.000 0.771 75 P CB 0.709 32.464 31.700 0.092 0.000 0.864 76 R N 2.264 122.806 120.500 0.071 0.000 2.358 76 R HA 0.586 4.927 4.340 0.002 0.000 0.309 76 R C 0.241 176.596 176.300 0.093 0.000 1.026 76 R CA -0.280 55.859 56.100 0.065 0.000 0.909 76 R CB 1.200 31.534 30.300 0.057 0.000 1.153 76 R HN 0.925 nan 8.270 nan 0.000 0.515 77 G N 1.659 110.511 108.800 0.086 0.000 2.619 77 G HA2 -0.222 3.739 3.960 0.002 0.000 0.686 77 G HA3 -0.222 3.739 3.960 0.002 0.000 0.686 77 G C 0.252 175.203 174.900 0.084 0.000 1.256 77 G CA -0.540 44.623 45.100 0.104 0.000 0.826 77 G HN 0.488 nan 8.290 nan 0.000 0.619 78 I N 0.222 120.795 120.570 0.004 0.000 2.335 78 I HA 0.042 4.213 4.170 0.002 0.000 0.251 78 I C 2.388 178.429 176.117 -0.126 0.000 1.129 78 I CA 1.840 63.089 61.300 -0.085 0.000 1.402 78 I CB -0.504 37.360 38.000 -0.226 0.000 1.069 78 I HN 0.511 nan 8.210 nan 0.000 0.424 79 F N 0.715 120.737 119.950 0.121 0.000 2.146 79 F HA -0.157 4.372 4.527 0.002 0.000 0.298 79 F C 2.347 178.205 175.800 0.096 0.000 1.096 79 F CA 1.507 59.570 58.000 0.105 0.000 1.275 79 F CB -1.004 38.047 39.000 0.086 0.000 1.008 79 F HN 0.101 nan 8.300 nan 0.000 0.480 80 D N 0.262 120.810 120.400 0.245 0.000 2.117 80 D HA -0.122 4.520 4.640 0.002 0.000 0.198 80 D C 2.123 178.514 176.300 0.151 0.000 0.982 80 D CA 1.120 55.226 54.000 0.178 0.000 0.828 80 D CB -0.261 40.621 40.800 0.138 0.000 0.967 80 D HN 0.227 nan 8.370 nan 0.000 0.464 81 K N 0.161 120.636 120.400 0.124 0.000 2.057 81 K HA -0.052 4.269 4.320 0.002 0.000 0.207 81 K C 2.273 178.924 176.600 0.084 0.000 1.049 81 K CA 0.593 56.940 56.287 0.100 0.000 0.931 81 K CB -0.104 32.454 32.500 0.098 0.000 0.714 81 K HN 0.151 nan 8.250 nan 0.000 0.440 82 L N 1.043 122.321 121.223 0.092 0.000 2.093 82 L HA -0.203 4.139 4.340 0.002 0.000 0.208 82 L C 1.855 178.770 176.870 0.075 0.000 1.085 82 L CA 0.980 55.861 54.840 0.068 0.000 0.755 82 L CB -0.426 41.694 42.059 0.102 0.000 0.904 82 L HN 0.180 nan 8.230 nan 0.000 0.435 83 D N 0.144 120.622 120.400 0.131 0.000 2.123 83 D HA -0.183 4.459 4.640 0.002 0.000 0.196 83 D C 1.744 178.133 176.300 0.148 0.000 0.992 83 D CA 1.271 55.362 54.000 0.152 0.000 0.833 83 D CB -0.124 40.797 40.800 0.202 0.000 0.954 83 D HN 0.318 nan 8.370 nan 0.000 0.455 84 D N -0.376 120.115 120.400 0.152 0.000 2.149 84 D HA -0.063 4.578 4.640 0.002 0.000 0.201 84 D C 2.198 178.486 176.300 -0.020 0.000 0.972 84 D CA 0.368 54.436 54.000 0.112 0.000 0.835 84 D CB -0.531 40.359 40.800 0.149 0.000 0.966 84 D HN 0.210 nan 8.370 nan 0.000 0.476 85 C N 1.231 120.519 119.300 -0.020 0.000 2.422 85 C HA -0.022 4.440 4.460 0.002 0.000 0.279 85 C C 2.879 177.818 174.990 -0.085 0.000 1.305 85 C CA 0.664 59.640 59.018 -0.070 0.000 1.757 85 C CB -0.979 26.716 27.740 -0.075 0.000 1.962 85 C HN 0.355 nan 8.230 nan 0.000 0.499 86 A N 0.262 123.044 122.820 -0.062 0.000 1.978 86 A HA -0.106 4.215 4.320 0.002 0.000 0.220 86 A C 2.259 179.796 177.584 -0.078 0.000 1.170 86 A CA 2.062 54.061 52.037 -0.063 0.000 0.636 86 A CB -0.609 18.374 19.000 -0.029 0.000 0.810 86 A HN 0.389 nan 8.150 nan 0.000 0.448 87 V N 0.234 120.069 119.914 -0.132 0.000 2.295 87 V HA -0.271 3.850 4.120 0.002 0.000 0.246 87 V C 2.412 178.421 176.094 -0.142 0.000 1.049 87 V CA 2.040 64.225 62.300 -0.191 0.000 1.024 87 V CB -0.685 30.898 31.823 -0.399 0.000 0.648 87 V HN 0.595 nan 8.190 nan 0.000 0.447 88 I N 0.043 120.523 120.570 -0.150 0.000 2.163 88 I HA -0.298 3.874 4.170 0.002 0.000 0.243 88 I C 2.651 178.717 176.117 -0.085 0.000 1.085 88 I CA 1.911 63.131 61.300 -0.134 0.000 1.347 88 I CB -0.454 37.464 38.000 -0.137 0.000 1.044 88 I HN 0.358 nan 8.210 nan 0.000 0.408 89 Q N 1.192 120.945 119.800 -0.079 0.000 2.079 89 Q HA -0.254 4.087 4.340 0.002 0.000 0.200 89 Q C 2.129 178.112 176.000 -0.029 0.000 0.974 89 Q CA 1.754 57.521 55.803 -0.059 0.000 0.840 89 Q CB -0.401 28.284 28.738 -0.088 0.000 0.898 89 Q HN 0.481 nan 8.270 nan 0.000 0.430 90 Q N -0.601 119.187 119.800 -0.021 0.000 2.084 90 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 90 Q C 1.948 177.952 176.000 0.007 0.000 0.978 90 Q CA 1.665 57.480 55.803 0.020 0.000 0.844 90 Q CB -0.040 28.729 28.738 0.050 0.000 0.898 90 Q HN 0.523 nan 8.270 nan 0.000 0.426 91 L N -0.507 120.707 121.223 -0.016 0.000 2.209 91 L HA -0.045 4.296 4.340 0.002 0.000 0.207 91 L C 2.529 179.393 176.870 -0.011 0.000 1.094 91 L CA 1.437 56.268 54.840 -0.014 0.000 0.790 91 L CB -0.286 41.761 42.059 -0.020 0.000 0.932 91 L HN 0.364 nan 8.230 nan 0.000 0.447 92 T N -4.973 109.573 114.554 -0.013 0.000 3.040 92 T HA 0.050 4.402 4.350 0.002 0.000 0.252 92 T C 1.188 175.912 174.700 0.039 0.000 1.064 92 T CA -0.316 61.786 62.100 0.004 0.000 1.110 92 T CB 0.222 69.086 68.868 -0.005 0.000 0.921 92 T HN 0.096 nan 8.240 nan 0.000 0.480 93 R N 0.344 120.868 120.500 0.040 0.000 3.953 93 R HA -0.162 4.180 4.340 0.002 0.000 0.340 93 R C 0.961 177.369 176.300 0.180 0.000 1.195 93 R CA 0.917 57.066 56.100 0.081 0.000 0.929 93 R CB -2.398 27.959 30.300 0.093 0.000 1.402 93 R HN 0.712 nan 8.270 nan 0.000 0.540 94 A N -0.201 122.708 122.820 0.149 0.000 2.431 94 A HA 0.157 4.478 4.320 0.002 0.000 0.239 94 A C 0.900 178.599 177.584 0.193 0.000 1.230 94 A CA 0.921 53.106 52.037 0.246 0.000 0.928 94 A CB 0.441 19.534 19.000 0.155 0.000 1.006 94 A HN 0.307 nan 8.150 nan 0.000 0.520 95 T N -2.552 112.031 114.554 0.048 0.000 3.585 95 T HA 0.353 4.704 4.350 0.002 0.000 0.252 95 T C -1.929 172.690 174.700 -0.135 0.000 1.382 95 T CA -1.036 61.044 62.100 -0.033 0.000 1.584 95 T CB 1.062 69.905 68.868 -0.043 0.000 0.892 95 T HN 0.102 nan 8.240 nan 0.000 0.671 96 P HA 0.016 nan 4.420 nan 0.000 0.229 96 P C -0.140 176.988 177.300 -0.287 0.000 1.160 96 P CA 0.316 63.221 63.100 -0.324 0.000 0.777 96 P CB 0.076 31.437 31.700 -0.565 0.000 0.814 97 N N -0.827 117.731 118.700 -0.238 0.000 2.314 97 N HA 0.404 5.146 4.740 0.002 0.000 0.304 97 N C -1.218 174.186 175.510 -0.177 0.000 1.073 97 N CA -0.873 52.047 53.050 -0.217 0.000 0.822 97 N CB 2.469 40.865 38.487 -0.153 0.000 1.280 97 N HN -0.307 nan 8.380 nan 0.000 0.489 98 V N 0.787 120.574 119.914 -0.211 0.000 2.628 98 V HA 0.416 4.538 4.120 0.002 0.000 0.306 98 V C -0.224 175.886 176.094 0.028 0.000 1.045 98 V CA -0.662 61.563 62.300 -0.124 0.000 0.905 98 V CB 1.789 33.514 31.823 -0.163 0.000 0.997 98 V HN 0.610 nan 8.190 nan 0.000 0.436 99 S N 3.781 119.507 115.700 0.044 0.000 2.438 99 S HA 0.647 5.118 4.470 0.002 0.000 0.293 99 S C -0.527 174.261 174.600 0.313 0.000 1.141 99 S CA -0.436 57.865 58.200 0.169 0.000 1.080 99 S CB 0.382 63.665 63.200 0.139 0.000 0.978 99 S HN 0.432 nan 8.310 nan 0.000 0.479 100 L N 4.483 125.921 121.223 0.359 0.000 2.399 100 L HA 0.496 4.837 4.340 0.002 0.000 0.266 100 L C 0.369 177.499 176.870 0.433 0.000 1.114 100 L CA -0.021 55.054 54.840 0.391 0.000 0.804 100 L CB 0.844 43.050 42.059 0.245 0.000 1.146 100 L HN 0.625 nan 8.230 nan 0.000 0.451 101 H N 3.378 122.678 119.070 0.382 0.000 2.609 101 H HA 0.459 5.016 4.556 0.002 0.000 0.344 101 H C -1.118 174.243 175.328 0.055 0.000 1.040 101 H CA -0.572 55.581 56.048 0.174 0.000 1.216 101 H CB 1.478 31.319 29.762 0.132 0.000 1.529 101 H HN 0.224 nan 8.280 nan 0.000 0.519 102 I N 6.792 127.392 120.570 0.050 0.000 2.460 102 I HA 0.189 4.360 4.170 0.002 0.000 0.298 102 I C -1.547 174.592 176.117 0.036 0.000 0.989 102 I CA -2.646 58.692 61.300 0.064 0.000 1.173 102 I CB 1.820 39.816 38.000 -0.006 0.000 1.338 102 I HN 0.470 nan 8.210 nan 0.000 0.456 103 P HA -0.035 nan 4.420 nan 0.000 0.249 103 P C 1.118 178.543 177.300 0.207 0.000 1.229 103 P CA 0.482 63.643 63.100 0.102 0.000 0.788 103 P CB 0.204 31.960 31.700 0.093 0.000 1.072 104 W N 1.894 123.269 121.300 0.125 0.000 2.321 104 W HA -0.112 4.549 4.660 0.002 0.000 0.306 104 W C 1.065 177.645 176.519 0.102 0.000 1.217 104 W CA 1.094 58.502 57.345 0.104 0.000 1.257 104 W CB -1.742 27.784 29.460 0.109 0.000 1.145 104 W HN 0.118 nan 8.180 nan 0.000 0.509 105 D N -0.169 120.441 120.400 0.350 0.000 2.358 105 D HA 0.009 4.650 4.640 0.002 0.000 0.224 105 D C 0.519 176.870 176.300 0.085 0.000 1.123 105 D CA 0.089 54.205 54.000 0.193 0.000 0.833 105 D CB -0.239 40.689 40.800 0.213 0.000 0.946 105 D HN 0.099 nan 8.370 nan 0.000 0.505 106 K N 1.310 121.774 120.400 0.107 0.000 2.484 106 K HA 0.248 4.570 4.320 0.002 0.000 0.280 106 K C -0.413 176.215 176.600 0.046 0.000 1.013 106 K CA 0.160 56.485 56.287 0.064 0.000 1.029 106 K CB 0.369 32.917 32.500 0.080 0.000 0.902 106 K HN 0.072 nan 8.250 nan 0.000 0.481 107 A N 3.534 126.371 122.820 0.028 0.000 2.515 107 A HA 0.149 4.471 4.320 0.002 0.000 0.292 107 A C -1.711 175.914 177.584 0.068 0.000 1.065 107 A CA -0.848 51.231 52.037 0.069 0.000 0.641 107 A CB 0.635 19.651 19.000 0.027 0.000 1.306 107 A HN 0.801 nan 8.150 nan 0.000 0.441 108 D N 0.821 121.296 120.400 0.125 0.000 2.389 108 D HA 0.348 4.989 4.640 0.002 0.000 0.263 108 D C -1.486 174.856 176.300 0.069 0.000 1.255 108 D CA -0.900 53.154 54.000 0.090 0.000 0.914 108 D CB 0.832 41.694 40.800 0.104 0.000 1.116 108 D HN 0.108 nan 8.370 nan 0.000 0.502 109 P HA -0.223 nan 4.420 nan 0.000 0.217 109 P C 0.815 178.112 177.300 -0.006 0.000 1.151 109 P CA 1.639 64.716 63.100 -0.039 0.000 0.849 109 P CB 0.165 31.837 31.700 -0.047 0.000 0.787 110 K N -0.384 120.032 120.400 0.027 0.000 2.097 110 K HA -0.163 4.159 4.320 0.002 0.000 0.206 110 K C 2.067 178.717 176.600 0.083 0.000 1.049 110 K CA 1.351 57.664 56.287 0.043 0.000 0.933 110 K CB -0.337 32.184 32.500 0.036 0.000 0.717 110 K HN 0.298 nan 8.250 nan 0.000 0.442 111 E N 0.827 121.102 120.200 0.126 0.000 2.107 111 E HA -0.100 4.251 4.350 0.002 0.000 0.191 111 E C 2.087 178.885 176.600 0.330 0.000 0.982 111 E CA 0.644 57.164 56.400 0.200 0.000 0.809 111 E CB -0.006 29.840 29.700 0.243 0.000 0.756 111 E HN 0.208 nan 8.360 nan 0.000 0.459 112 L N 0.925 122.311 121.223 0.272 0.000 2.017 112 L HA -0.210 4.131 4.340 0.002 0.000 0.208 112 L C 2.550 179.598 176.870 0.297 0.000 1.073 112 L CA 1.078 56.056 54.840 0.229 0.000 0.745 112 L CB -0.370 41.634 42.059 -0.093 0.000 0.894 112 L HN 0.023 nan 8.230 nan 0.000 0.432 113 K N 0.666 121.160 120.400 0.156 0.000 2.032 113 K HA -0.153 4.169 4.320 0.002 0.000 0.209 113 K C 2.026 178.754 176.600 0.212 0.000 1.048 113 K CA 1.739 58.161 56.287 0.224 0.000 0.927 113 K CB -0.468 32.093 32.500 0.101 0.000 0.712 113 K HN 0.233 nan 8.250 nan 0.000 0.441 114 A N 0.556 123.470 122.820 0.157 0.000 1.902 114 A HA -0.166 4.156 4.320 0.002 0.000 0.217 114 A C 2.199 179.859 177.584 0.126 0.000 1.181 114 A CA 1.996 54.102 52.037 0.114 0.000 0.623 114 A CB -0.599 18.451 19.000 0.083 0.000 0.818 114 A HN 0.342 nan 8.150 nan 0.000 0.443 115 R N 0.032 120.652 120.500 0.199 0.000 2.092 115 R HA -0.007 4.334 4.340 0.002 0.000 0.231 115 R C 2.121 178.511 176.300 0.151 0.000 1.119 115 R CA 1.850 58.070 56.100 0.200 0.000 0.970 115 R CB -1.305 29.216 30.300 0.368 0.000 0.864 115 R HN 0.370 nan 8.270 nan 0.000 0.440 116 G N 0.348 109.265 108.800 0.196 0.000 2.421 116 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 116 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 116 G C 0.961 175.856 174.900 -0.008 0.000 1.171 116 G CA 0.956 46.083 45.100 0.044 0.000 0.775 116 G HN 0.359 nan 8.290 nan 0.000 0.543 117 D N 1.212 121.639 120.400 0.045 0.000 2.149 117 D HA -0.078 4.563 4.640 0.002 0.000 0.198 117 D C 2.779 179.063 176.300 -0.027 0.000 0.990 117 D CA 1.259 55.262 54.000 0.004 0.000 0.839 117 D CB -0.439 40.378 40.800 0.028 0.000 0.948 117 D HN 0.332 nan 8.370 nan 0.000 0.460 118 A N 0.676 123.489 122.820 -0.012 0.000 1.930 118 A HA -0.075 4.246 4.320 0.002 0.000 0.217 118 A C 2.322 179.856 177.584 -0.083 0.000 1.175 118 A CA 0.795 52.806 52.037 -0.044 0.000 0.627 118 A CB -0.631 18.358 19.000 -0.018 0.000 0.815 118 A HN 0.207 nan 8.150 nan 0.000 0.443 119 L N -1.363 119.825 121.223 -0.059 0.000 2.492 119 L HA 0.178 4.519 4.340 0.002 0.000 0.223 119 L C 1.541 178.349 176.870 -0.103 0.000 1.132 119 L CA 0.535 55.329 54.840 -0.077 0.000 0.850 119 L CB -0.246 41.788 42.059 -0.041 0.000 0.966 119 L HN 0.587 nan 8.230 nan 0.000 0.454 120 G N 0.937 109.673 108.800 -0.106 0.000 2.171 120 G HA2 -0.238 3.723 3.960 0.002 0.000 0.238 120 G HA3 -0.238 3.723 3.960 0.002 0.000 0.238 120 G C -0.221 174.590 174.900 -0.148 0.000 1.039 120 G CA -0.207 44.825 45.100 -0.113 0.000 0.759 120 G HN 0.206 nan 8.290 nan 0.000 0.501 121 L N -0.406 120.707 121.223 -0.182 0.000 2.362 121 L HA 0.836 5.177 4.340 0.002 0.000 0.271 121 L C 0.947 177.592 176.870 -0.375 0.000 1.002 121 L CA -0.591 54.081 54.840 -0.280 0.000 0.818 121 L CB 2.048 43.920 42.059 -0.313 0.000 1.298 121 L HN 0.242 nan 8.230 nan 0.000 0.420 122 G N 0.529 109.088 108.800 -0.401 0.000 2.820 122 G HA2 0.737 4.698 3.960 0.002 0.000 0.291 122 G HA3 0.737 4.698 3.960 0.002 0.000 0.291 122 G C -1.497 173.050 174.900 -0.588 0.000 1.323 122 G CA -0.420 44.466 45.100 -0.357 0.000 1.055 122 G HN 0.273 nan 8.290 nan 0.000 0.520 123 F N -0.773 119.148 119.950 -0.049 0.000 2.520 123 F HA 0.424 4.952 4.527 0.002 0.000 0.322 123 F C 0.253 176.020 175.800 -0.054 0.000 1.103 123 F CA -0.576 57.403 58.000 -0.035 0.000 0.926 123 F CB 2.482 41.475 39.000 -0.012 0.000 1.154 123 F HN 0.499 nan 8.300 nan 0.000 0.453 124 D N 0.845 121.316 120.400 0.118 0.000 2.511 124 D HA 0.650 5.292 4.640 0.002 0.000 0.283 124 D C -0.392 175.940 176.300 0.052 0.000 1.198 124 D CA -0.292 53.739 54.000 0.051 0.000 1.097 124 D CB 0.730 41.557 40.800 0.046 0.000 1.160 124 D HN 0.638 nan 8.370 nan 0.000 0.589 125 A N 0.482 123.338 122.820 0.060 0.000 2.531 125 A HA 0.240 4.562 4.320 0.002 0.000 0.236 125 A C 0.036 177.686 177.584 0.110 0.000 1.062 125 A CA 0.041 52.107 52.037 0.049 0.000 0.760 125 A CB -0.067 19.051 19.000 0.197 0.000 0.995 125 A HN 0.435 nan 8.150 nan 0.000 0.501 126 M N 2.129 121.769 119.600 0.068 0.000 2.241 126 M HA 0.197 4.678 4.480 0.002 0.000 0.335 126 M C 0.027 176.369 176.300 0.070 0.000 1.122 126 M CA 0.217 55.573 55.300 0.093 0.000 1.164 126 M CB 0.141 32.801 32.600 0.101 0.000 1.459 126 M HN 0.658 nan 8.290 nan 0.000 0.461 127 N N 0.997 119.675 118.700 -0.037 0.000 2.399 127 N HA 0.291 5.032 4.740 0.002 0.000 0.284 127 N C -0.869 174.371 175.510 -0.450 0.000 1.025 127 N CA -0.192 52.710 53.050 -0.247 0.000 0.885 127 N CB 1.818 40.030 38.487 -0.458 0.000 1.339 127 N HN 0.639 nan 8.380 nan 0.000 0.487 128 S N 1.631 117.197 115.700 -0.222 0.000 2.632 128 S HA 0.332 4.804 4.470 0.002 0.000 0.267 128 S C 0.032 174.604 174.600 -0.046 0.000 1.276 128 S CA -0.678 57.473 58.200 -0.081 0.000 0.998 128 S CB 1.542 64.739 63.200 -0.005 0.000 0.953 128 S HN 0.535 nan 8.310 nan 0.000 0.547 129 N N 0.766 119.493 118.700 0.045 0.000 2.617 129 N HA 0.249 4.991 4.740 0.002 0.000 0.263 129 N C -0.567 174.517 175.510 -0.710 0.000 1.074 129 N CA -0.357 52.376 53.050 -0.529 0.000 0.841 129 N CB 1.246 39.283 38.487 -0.751 0.000 1.221 129 N HN 0.858 nan 8.380 nan 0.000 0.529 130 T N -0.127 114.046 114.554 -0.635 0.000 3.380 130 T HA 0.215 4.567 4.350 0.002 0.000 0.289 130 T C 0.425 174.762 174.700 -0.606 0.000 1.012 130 T CA -0.478 61.127 62.100 -0.826 0.000 0.944 130 T CB -1.181 67.096 68.868 -0.986 0.000 1.172 130 T HN 0.248 nan 8.240 nan 0.000 0.502 131 F N 0.600 120.404 119.950 -0.245 0.000 2.654 131 F HA 0.676 5.204 4.527 0.002 0.000 0.303 131 F C 0.144 175.943 175.800 -0.003 0.000 1.099 131 F CA -1.122 56.773 58.000 -0.175 0.000 1.270 131 F CB -0.277 38.575 39.000 -0.247 0.000 1.024 131 F HN 0.312 nan 8.300 nan 0.000 0.548 132 S N -1.424 114.242 115.700 -0.057 0.000 2.565 132 S HA 0.492 4.964 4.470 0.002 0.000 0.269 132 S C -1.785 172.843 174.600 0.047 0.000 1.153 132 S CA -0.969 57.263 58.200 0.053 0.000 0.835 132 S CB 2.069 65.307 63.200 0.063 0.000 1.122 132 S HN 0.007 nan 8.310 nan 0.000 0.462 133 D N 1.018 121.429 120.400 0.018 0.000 2.168 133 D HA 0.730 5.372 4.640 0.002 0.000 0.246 133 D C -0.074 176.199 176.300 -0.046 0.000 1.050 133 D CA -0.031 53.929 54.000 -0.067 0.000 0.857 133 D CB 1.768 42.510 40.800 -0.097 0.000 1.169 133 D HN 0.870 nan 8.370 nan 0.000 0.453 134 A N 2.455 125.229 122.820 -0.077 0.000 2.311 134 A HA 0.691 5.012 4.320 0.002 0.000 0.334 134 A C -2.394 175.164 177.584 -0.043 0.000 1.139 134 A CA -1.348 50.669 52.037 -0.034 0.000 0.830 134 A CB 0.615 19.594 19.000 -0.035 0.000 1.234 134 A HN 0.392 nan 8.150 nan 0.000 0.483 135 P HA 0.217 nan 4.420 nan 0.000 0.266 135 P C 0.847 178.127 177.300 -0.033 0.000 1.195 135 P CA 1.488 64.575 63.100 -0.021 0.000 0.768 135 P CB 0.835 32.534 31.700 -0.001 0.000 0.838 136 G N 1.433 110.205 108.800 -0.046 0.000 2.205 136 G HA2 -0.297 3.664 3.960 0.002 0.000 0.261 136 G HA3 -0.297 3.664 3.960 0.002 0.000 0.261 136 G C 0.314 175.168 174.900 -0.077 0.000 0.980 136 G CA 0.291 45.360 45.100 -0.052 0.000 0.632 136 G HN 0.747 nan 8.290 nan 0.000 0.533 137 Q N 0.454 120.194 119.800 -0.100 0.000 2.263 137 Q HA 0.493 4.835 4.340 0.002 0.000 0.289 137 Q C 1.780 177.675 176.000 -0.175 0.000 1.061 137 Q CA 0.700 56.417 55.803 -0.143 0.000 0.927 137 Q CB 0.667 29.281 28.738 -0.207 0.000 1.154 137 Q HN 0.760 nan 8.270 nan 0.000 0.378 138 A N 4.515 127.231 122.820 -0.173 0.000 1.930 138 A HA -0.089 4.232 4.320 0.002 0.000 0.217 138 A C -0.171 177.071 177.584 -0.570 0.000 1.175 138 A CA 1.181 53.032 52.037 -0.311 0.000 0.627 138 A CB -0.131 18.733 19.000 -0.227 0.000 0.815 138 A HN 0.854 nan 8.150 nan 0.000 0.443 139 H N -1.562 117.373 119.070 -0.225 0.000 2.589 139 H HA 0.526 5.083 4.556 0.002 0.000 0.351 139 H C -0.317 174.762 175.328 -0.415 0.000 1.074 139 H CA -0.236 55.657 56.048 -0.259 0.000 1.203 139 H CB 1.550 31.167 29.762 -0.242 0.000 1.558 139 H HN 0.155 nan 8.280 nan 0.000 0.522 140 S N 1.464 117.047 115.700 -0.196 0.000 2.580 140 S HA 0.064 4.535 4.470 0.002 0.000 0.274 140 S C -0.066 174.438 174.600 -0.159 0.000 1.329 140 S CA -0.383 57.677 58.200 -0.234 0.000 1.036 140 S CB 0.337 63.478 63.200 -0.098 0.000 0.919 140 S HN 0.587 nan 8.310 nan 0.000 0.515 141 Y N 2.714 123.011 120.300 -0.005 0.000 2.532 141 Y HA 0.298 4.850 4.550 0.002 0.000 0.283 141 Y C 1.797 177.710 175.900 0.021 0.000 1.181 141 Y CA -0.502 57.617 58.100 0.031 0.000 1.256 141 Y CB -0.513 37.928 38.460 -0.031 0.000 1.112 141 Y HN 0.736 nan 8.280 nan 0.000 0.521 142 K N 0.011 120.443 120.400 0.053 0.000 2.089 142 K HA -0.226 4.096 4.320 0.002 0.000 0.210 142 K C 0.275 176.728 176.600 -0.245 0.000 1.048 142 K CA 1.936 58.111 56.287 -0.186 0.000 0.926 142 K CB -0.172 32.059 32.500 -0.449 0.000 0.714 142 K HN 0.313 nan 8.250 nan 0.000 0.448 143 Y N -0.284 120.123 120.300 0.180 0.000 2.571 143 Y HA 0.345 4.896 4.550 0.002 0.000 0.275 143 Y C 0.602 176.501 175.900 -0.002 0.000 1.179 143 Y CA 0.149 58.271 58.100 0.037 0.000 1.242 143 Y CB 1.092 39.493 38.460 -0.099 0.000 1.126 143 Y HN 0.300 nan 8.280 nan 0.000 0.524 144 G N -0.677 108.285 108.800 0.271 0.000 2.354 144 G HA2 0.218 4.180 3.960 0.002 0.000 0.582 144 G HA3 0.218 4.180 3.960 0.002 0.000 0.582 144 G C -0.039 175.055 174.900 0.323 0.000 1.316 144 G CA -0.241 44.988 45.100 0.214 0.000 0.995 144 G HN 0.274 nan 8.290 nan 0.000 0.573 145 S N -1.217 114.552 115.700 0.116 0.000 4.002 145 S HA 0.357 4.828 4.470 0.002 0.000 0.167 145 S C 2.018 176.632 174.600 0.023 0.000 0.914 145 S CA 0.570 58.741 58.200 -0.049 0.000 1.110 145 S CB -0.261 62.583 63.200 -0.593 0.000 1.714 145 S HN 0.903 nan 8.310 nan 0.000 0.858 146 L N 2.813 124.011 121.223 -0.042 0.000 2.265 146 L HA 0.050 4.392 4.340 0.002 0.000 0.215 146 L C 2.183 179.095 176.870 0.070 0.000 1.117 146 L CA 1.460 56.289 54.840 -0.019 0.000 0.782 146 L CB -0.522 41.480 42.059 -0.096 0.000 0.914 146 L HN 0.712 nan 8.230 nan 0.000 0.441 147 S N -3.299 112.488 115.700 0.146 0.000 2.578 147 S HA 0.046 4.518 4.470 0.002 0.000 0.231 147 S C 0.723 175.415 174.600 0.153 0.000 0.994 147 S CA -0.595 57.706 58.200 0.168 0.000 0.956 147 S CB -0.292 63.034 63.200 0.210 0.000 0.870 147 S HN 0.305 nan 8.310 nan 0.000 0.494 148 H N 2.922 122.041 119.070 0.081 0.000 2.948 148 H HA 0.040 4.598 4.556 0.003 0.000 0.351 148 H C 1.596 176.964 175.328 0.066 0.000 1.079 148 H CA 1.712 57.818 56.048 0.096 0.000 1.407 148 H CB 1.376 31.210 29.762 0.120 0.000 1.373 148 H HN 0.447 nan 8.280 nan 0.000 0.605 149 T N 0.983 115.590 114.554 0.088 0.000 2.962 149 T HA -0.158 4.194 4.350 0.002 0.000 0.270 149 T C 0.941 175.774 174.700 0.221 0.000 1.088 149 T CA 0.623 62.794 62.100 0.119 0.000 1.127 149 T CB -0.079 68.792 68.868 0.005 0.000 0.883 149 T HN 0.439 nan 8.240 nan 0.000 0.493 150 N N 1.158 120.146 118.700 0.480 0.000 2.411 150 N HA 0.519 5.261 4.740 0.002 0.000 0.259 150 N C 1.148 176.671 175.510 0.022 0.000 1.103 150 N CA 0.321 53.473 53.050 0.169 0.000 0.954 150 N CB 1.010 39.524 38.487 0.045 0.000 1.085 150 N HN 0.213 nan 8.380 nan 0.000 0.485 151 A N 4.075 126.892 122.820 -0.006 0.000 1.917 151 A HA -0.173 4.148 4.320 0.002 0.000 0.219 151 A C 2.097 179.610 177.584 -0.118 0.000 1.182 151 A CA 2.023 54.035 52.037 -0.042 0.000 0.633 151 A CB -1.173 17.808 19.000 -0.031 0.000 0.819 151 A HN 0.778 nan 8.150 nan 0.000 0.448 152 A N -1.261 121.441 122.820 -0.197 0.000 1.972 152 A HA -0.063 4.258 4.320 0.002 0.000 0.219 152 A C 2.271 179.523 177.584 -0.553 0.000 1.169 152 A CA 2.235 54.052 52.037 -0.366 0.000 0.635 152 A CB -1.083 17.649 19.000 -0.447 0.000 0.810 152 A HN 0.456 nan 8.150 nan 0.000 0.446 153 T N -0.420 113.827 114.554 -0.512 0.000 2.812 153 T HA -0.083 4.268 4.350 0.002 0.000 0.264 153 T C 2.043 176.682 174.700 -0.101 0.000 1.042 153 T CA 1.274 63.146 62.100 -0.380 0.000 1.140 153 T CB -0.195 68.349 68.868 -0.539 0.000 0.870 153 T HN 0.513 nan 8.240 nan 0.000 0.445 154 R N 1.158 121.616 120.500 -0.070 0.000 2.096 154 R HA 0.059 4.400 4.340 0.002 0.000 0.235 154 R C 2.825 179.104 176.300 -0.034 0.000 1.127 154 R CA 1.246 57.338 56.100 -0.013 0.000 0.968 154 R CB -0.492 29.807 30.300 -0.002 0.000 0.861 154 R HN 0.354 nan 8.270 nan 0.000 0.440 155 A N 1.200 123.980 122.820 -0.067 0.000 1.902 155 A HA -0.245 4.077 4.320 0.002 0.000 0.217 155 A C 2.137 179.705 177.584 -0.027 0.000 1.181 155 A CA 1.391 53.395 52.037 -0.056 0.000 0.623 155 A CB -0.503 18.453 19.000 -0.073 0.000 0.818 155 A HN 0.384 nan 8.150 nan 0.000 0.443 156 Q N -0.510 119.274 119.800 -0.027 0.000 2.084 156 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 156 Q C 2.175 178.245 176.000 0.118 0.000 0.978 156 Q CA 1.606 57.436 55.803 0.045 0.000 0.844 156 Q CB -0.345 28.422 28.738 0.050 0.000 0.898 156 Q HN 0.593 nan 8.270 nan 0.000 0.426 157 A N -0.026 122.869 122.820 0.124 0.000 1.902 157 A HA -0.125 4.197 4.320 0.002 0.000 0.217 157 A C 2.200 179.804 177.584 0.034 0.000 1.181 157 A CA 1.489 53.563 52.037 0.062 0.000 0.623 157 A CB -0.680 18.278 19.000 -0.070 0.000 0.818 157 A HN 0.309 nan 8.150 nan 0.000 0.443 158 V N 0.017 119.930 119.914 -0.002 0.000 2.307 158 V HA -0.227 3.894 4.120 0.002 0.000 0.245 158 V C 2.626 178.709 176.094 -0.019 0.000 1.045 158 V CA 2.387 64.668 62.300 -0.031 0.000 1.024 158 V CB -0.683 31.111 31.823 -0.048 0.000 0.651 158 V HN 0.700 nan 8.190 nan 0.000 0.449 159 E N -0.055 120.147 120.200 0.003 0.000 2.118 159 E HA -0.267 4.084 4.350 0.002 0.000 0.195 159 E C 2.209 178.815 176.600 0.009 0.000 0.992 159 E CA 1.746 58.145 56.400 -0.002 0.000 0.804 159 E CB -0.515 29.192 29.700 0.012 0.000 0.741 159 E HN 0.750 nan 8.360 nan 0.000 0.458 160 H N 0.007 119.058 119.070 -0.031 0.000 2.353 160 H HA -0.065 4.493 4.556 0.003 0.000 0.300 160 H C 1.678 176.969 175.328 -0.061 0.000 1.090 160 H CA 1.607 57.633 56.048 -0.037 0.000 1.327 160 H CB 0.059 29.810 29.762 -0.019 0.000 1.383 160 H HN 0.200 nan 8.280 nan 0.000 0.508 161 N N 0.674 119.282 118.700 -0.153 0.000 2.166 161 N HA -0.115 4.627 4.740 0.002 0.000 0.186 161 N C 2.342 177.734 175.510 -0.196 0.000 1.019 161 N CA 0.890 53.820 53.050 -0.199 0.000 0.856 161 N CB -0.030 38.405 38.487 -0.088 0.000 0.993 161 N HN 0.378 nan 8.380 nan 0.000 0.426 162 L N 1.243 122.374 121.223 -0.154 0.000 2.083 162 L HA -0.131 4.210 4.340 0.002 0.000 0.209 162 L C 2.454 179.217 176.870 -0.177 0.000 1.083 162 L CA 1.035 55.779 54.840 -0.160 0.000 0.752 162 L CB -0.368 41.617 42.059 -0.124 0.000 0.899 162 L HN 0.223 nan 8.230 nan 0.000 0.433 163 E N -0.290 119.804 120.200 -0.176 0.000 2.110 163 E HA -0.231 4.121 4.350 0.002 0.000 0.193 163 E C 2.317 178.805 176.600 -0.186 0.000 0.988 163 E CA 1.468 57.770 56.400 -0.162 0.000 0.804 163 E CB 0.035 29.652 29.700 -0.139 0.000 0.745 163 E HN 0.551 nan 8.360 nan 0.000 0.458 164 C N 0.297 119.444 119.300 -0.254 0.000 2.425 164 C HA -0.075 4.387 4.460 0.002 0.000 0.277 164 C C 2.508 177.448 174.990 -0.085 0.000 1.280 164 C CA 0.303 59.207 59.018 -0.189 0.000 1.744 164 C CB -0.797 26.802 27.740 -0.234 0.000 1.989 164 C HN 0.486 nan 8.230 nan 0.000 0.491 165 I N 0.744 121.225 120.570 -0.147 0.000 2.252 165 I HA -0.160 4.011 4.170 0.002 0.000 0.245 165 I C 2.582 178.522 176.117 -0.294 0.000 1.102 165 I CA 1.291 62.420 61.300 -0.285 0.000 1.385 165 I CB -0.569 37.143 38.000 -0.480 0.000 1.064 165 I HN 0.330 nan 8.210 nan 0.000 0.414 166 E N 0.964 121.033 120.200 -0.220 0.000 2.077 166 E HA -0.180 4.171 4.350 0.002 0.000 0.193 166 E C 2.282 178.824 176.600 -0.097 0.000 0.989 166 E CA 1.337 57.635 56.400 -0.169 0.000 0.800 166 E CB -0.258 29.360 29.700 -0.136 0.000 0.746 166 E HN 0.538 nan 8.360 nan 0.000 0.452 167 I N 0.603 121.130 120.570 -0.073 0.000 2.226 167 I HA -0.179 3.992 4.170 0.002 0.000 0.245 167 I C 2.476 178.586 176.117 -0.011 0.000 1.100 167 I CA 1.306 62.576 61.300 -0.050 0.000 1.374 167 I CB -0.565 37.401 38.000 -0.056 0.000 1.057 167 I HN 0.111 nan 8.210 nan 0.000 0.413 168 G N 0.863 109.716 108.800 0.088 0.000 2.422 168 G HA2 -0.215 3.747 3.960 0.002 0.000 0.218 168 G HA3 -0.215 3.747 3.960 0.002 0.000 0.218 168 G C 1.713 176.804 174.900 0.318 0.000 1.146 168 G CA 0.457 45.708 45.100 0.250 0.000 0.769 168 G HN 0.327 nan 8.290 nan 0.000 0.547 169 K N 0.481 121.018 120.400 0.229 0.000 2.211 169 K HA 0.109 4.431 4.320 0.002 0.000 0.203 169 K C 2.714 179.361 176.600 0.078 0.000 1.050 169 K CA 0.883 57.267 56.287 0.162 0.000 0.945 169 K CB -0.072 32.379 32.500 -0.081 0.000 0.732 169 K HN 0.288 nan 8.250 nan 0.000 0.451 170 A N 1.258 124.090 122.820 0.021 0.000 2.072 170 A HA 0.008 4.329 4.320 0.002 0.000 0.216 170 A C 1.917 179.486 177.584 -0.027 0.000 1.156 170 A CA 0.633 52.664 52.037 -0.010 0.000 0.701 170 A CB -0.386 18.594 19.000 -0.034 0.000 0.816 170 A HN 0.421 nan 8.150 nan 0.000 0.458 171 I N -5.828 114.706 120.570 -0.060 0.000 4.018 171 I HA 0.515 4.686 4.170 0.002 0.000 0.337 171 I C 1.113 177.227 176.117 -0.004 0.000 1.327 171 I CA 0.620 61.833 61.300 -0.144 0.000 1.100 171 I CB 0.442 38.133 38.000 -0.515 0.000 1.025 171 I HN 0.287 nan 8.210 nan 0.000 0.396 172 G N 1.451 110.286 108.800 0.058 0.000 2.163 172 G HA2 -0.256 3.705 3.960 0.002 0.000 0.213 172 G HA3 -0.256 3.705 3.960 0.002 0.000 0.213 172 G C 0.319 175.250 174.900 0.052 0.000 0.991 172 G CA 0.210 45.362 45.100 0.087 0.000 0.653 172 G HN 0.525 nan 8.290 nan 0.000 0.518 173 S N -0.313 115.409 115.700 0.038 0.000 2.600 173 S HA 0.607 5.078 4.470 0.002 0.000 0.265 173 S C 0.946 175.236 174.600 -0.516 0.000 1.325 173 S CA 0.383 58.496 58.200 -0.145 0.000 1.002 173 S CB 0.756 63.895 63.200 -0.102 0.000 0.921 173 S HN 0.191 nan 8.310 nan 0.000 0.554 174 K N 1.086 120.910 120.400 -0.961 0.000 2.589 174 K HA 0.471 4.793 4.320 0.002 0.000 0.198 174 K C -0.616 174.934 176.600 -1.750 0.000 1.114 174 K CA -0.001 55.348 56.287 -1.563 0.000 1.070 174 K CB 0.727 32.828 32.500 -0.666 0.000 0.860 174 K HN 0.609 nan 8.250 nan 0.000 0.536 175 A N 0.681 122.504 122.820 -1.663 0.000 2.597 175 A HA 0.642 4.964 4.320 0.002 0.000 0.292 175 A C -2.151 175.222 177.584 -0.352 0.000 1.057 175 A CA -0.739 50.799 52.037 -0.832 0.000 0.674 175 A CB 1.221 19.859 19.000 -0.604 0.000 1.278 175 A HN 0.086 nan 8.150 nan 0.000 0.416 176 L N 0.777 121.964 121.223 -0.060 0.000 2.356 176 L HA 0.779 5.121 4.340 0.002 0.000 0.277 176 L C -0.465 176.454 176.870 0.081 0.000 0.996 176 L CA 0.268 55.166 54.840 0.097 0.000 0.822 176 L CB 2.036 44.197 42.059 0.170 0.000 1.256 176 L HN 0.651 nan 8.230 nan 0.000 0.413 177 T N 4.611 119.266 114.554 0.169 0.000 2.767 177 T HA 0.573 4.925 4.350 0.002 0.000 0.284 177 T C -0.636 174.183 174.700 0.199 0.000 0.973 177 T CA -0.280 61.979 62.100 0.265 0.000 0.996 177 T CB 1.132 70.203 68.868 0.338 0.000 0.927 177 T HN 0.369 nan 8.240 nan 0.000 0.456 178 V N 4.656 124.702 119.914 0.221 0.000 2.326 178 V HA 0.445 4.566 4.120 0.002 0.000 0.281 178 V C -0.894 175.363 176.094 0.271 0.000 1.015 178 V CA -0.999 61.418 62.300 0.195 0.000 0.823 178 V CB 0.813 32.719 31.823 0.138 0.000 1.009 178 V HN 0.907 nan 8.190 nan 0.000 0.436 179 W N 8.357 129.732 121.300 0.126 0.000 2.600 179 W HA 0.821 5.482 4.660 0.002 0.000 0.325 179 W C -0.809 175.789 176.519 0.133 0.000 1.034 179 W CA -0.927 56.480 57.345 0.103 0.000 1.226 179 W CB 1.337 30.837 29.460 0.067 0.000 1.379 179 W HN 0.597 nan 8.180 nan 0.000 0.466 180 I N 2.803 122.800 120.570 -0.956 0.000 3.002 180 I HA 0.807 4.978 4.170 0.002 0.000 0.310 180 I C 0.792 176.158 176.117 -1.251 0.000 1.087 180 I CA -1.172 59.596 61.300 -0.885 0.000 1.017 180 I CB 2.109 39.910 38.000 -0.333 0.000 1.226 180 I HN 0.645 nan 8.210 nan 0.000 0.443 181 G N 1.158 109.462 108.800 -0.826 0.000 2.939 181 G HA2 0.036 3.997 3.960 0.002 0.000 0.210 181 G HA3 0.036 3.997 3.960 0.002 0.000 0.210 181 G C 0.034 174.756 174.900 -0.297 0.000 1.160 181 G CA -0.107 44.659 45.100 -0.556 0.000 0.770 181 G HN 0.738 nan 8.290 nan 0.000 0.543 182 D N 0.884 121.141 120.400 -0.238 0.000 2.752 182 D HA 0.387 5.028 4.640 0.002 0.000 0.225 182 D C 0.923 177.163 176.300 -0.100 0.000 1.104 182 D CA 1.872 55.806 54.000 -0.110 0.000 0.832 182 D CB 0.653 41.421 40.800 -0.053 0.000 1.161 182 D HN 0.399 nan 8.370 nan 0.000 0.505 183 G N 0.099 108.877 108.800 -0.037 0.000 2.360 183 G HA2 0.512 4.474 3.960 0.002 0.000 0.276 183 G HA3 0.512 4.474 3.960 0.002 0.000 0.276 183 G C -1.374 173.564 174.900 0.063 0.000 1.256 183 G CA -0.177 44.916 45.100 -0.012 0.000 0.890 183 G HN 0.780 nan 8.290 nan 0.000 0.486 184 S N -1.237 114.528 115.700 0.108 0.000 2.595 184 S HA 0.653 5.125 4.470 0.002 0.000 0.281 184 S C -0.337 174.377 174.600 0.189 0.000 1.117 184 S CA -0.727 57.591 58.200 0.197 0.000 0.873 184 S CB 2.242 65.627 63.200 0.308 0.000 1.108 184 S HN 0.417 nan 8.310 nan 0.000 0.477 185 N N -0.378 118.401 118.700 0.131 0.000 2.220 185 N HA 0.414 5.155 4.740 0.002 0.000 0.195 185 N C -1.423 173.787 175.510 -0.499 0.000 1.123 185 N CA 0.215 53.183 53.050 -0.137 0.000 0.874 185 N CB 0.021 38.332 38.487 -0.294 0.000 0.995 185 N HN 0.595 nan 8.380 nan 0.000 0.498 186 F N -0.102 119.929 119.950 0.135 0.000 2.591 186 F HA 0.445 4.973 4.527 0.001 0.000 0.309 186 F C -2.302 173.311 175.800 -0.311 0.000 1.098 186 F CA -2.457 55.480 58.000 -0.104 0.000 0.937 186 F CB 1.868 40.837 39.000 -0.052 0.000 1.250 186 F HN -0.303 nan 8.300 nan 0.000 0.447 187 P HA 0.227 nan 4.420 nan 0.000 0.268 187 P C 0.683 177.892 177.300 -0.152 0.000 1.204 187 P CA 1.228 63.999 63.100 -0.549 0.000 0.768 187 P CB 0.742 32.139 31.700 -0.505 0.000 0.842 188 G N 2.416 111.148 108.800 -0.113 0.000 2.320 188 G HA2 -0.365 3.597 3.960 0.002 0.000 0.242 188 G HA3 -0.365 3.597 3.960 0.002 0.000 0.242 188 G C 1.288 176.154 174.900 -0.058 0.000 1.033 188 G CA 0.506 45.545 45.100 -0.103 0.000 0.620 188 G HN 0.566 nan 8.290 nan 0.000 0.517 189 Q N 0.630 120.443 119.800 0.021 0.000 2.096 189 Q HA 0.062 4.404 4.340 0.002 0.000 0.204 189 Q C 0.937 176.948 176.000 0.019 0.000 0.982 189 Q CA 1.833 57.666 55.803 0.051 0.000 0.850 189 Q CB -0.096 28.753 28.738 0.185 0.000 0.901 189 Q HN 0.556 nan 8.270 nan 0.000 0.422 190 S N 0.632 116.352 115.700 0.034 0.000 2.566 190 S HA 0.305 4.777 4.470 0.002 0.000 0.298 190 S C -0.866 173.678 174.600 -0.094 0.000 1.083 190 S CA -0.908 57.303 58.200 0.018 0.000 0.978 190 S CB 1.558 64.833 63.200 0.125 0.000 1.073 190 S HN 0.333 nan 8.310 nan 0.000 0.491 191 N N 1.744 120.409 118.700 -0.057 0.000 2.426 191 N HA 0.164 4.906 4.740 0.002 0.000 0.257 191 N C 0.297 175.830 175.510 0.037 0.000 1.002 191 N CA -0.311 52.678 53.050 -0.102 0.000 0.942 191 N CB 0.212 38.675 38.487 -0.039 0.000 1.112 191 N HN 0.367 nan 8.380 nan 0.000 0.499 192 F N 2.156 122.130 119.950 0.040 0.000 2.091 192 F HA -0.184 4.344 4.527 0.002 0.000 0.299 192 F C 2.449 178.280 175.800 0.052 0.000 1.103 192 F CA 1.247 59.257 58.000 0.018 0.000 1.228 192 F CB -1.211 37.780 39.000 -0.016 0.000 0.984 192 F HN 0.436 nan 8.300 nan 0.000 0.477 193 T N 0.249 114.957 114.554 0.258 0.000 2.737 193 T HA -0.119 4.232 4.350 0.002 0.000 0.265 193 T C 2.174 176.981 174.700 0.180 0.000 1.038 193 T CA 1.063 63.289 62.100 0.210 0.000 1.144 193 T CB -0.104 68.850 68.868 0.144 0.000 0.866 193 T HN 0.012 nan 8.240 nan 0.000 0.434 194 R N 1.503 122.075 120.500 0.120 0.000 2.091 194 R HA 0.099 4.440 4.340 0.002 0.000 0.238 194 R C 2.692 179.060 176.300 0.115 0.000 1.136 194 R CA 1.419 57.572 56.100 0.088 0.000 0.959 194 R CB -1.286 29.044 30.300 0.050 0.000 0.856 194 R HN 0.457 nan 8.270 nan 0.000 0.437 195 A N 0.560 123.468 122.820 0.146 0.000 1.902 195 A HA -0.167 4.155 4.320 0.002 0.000 0.217 195 A C 2.030 179.760 177.584 0.244 0.000 1.181 195 A CA 1.144 53.279 52.037 0.164 0.000 0.623 195 A CB -0.633 18.462 19.000 0.159 0.000 0.818 195 A HN 0.266 nan 8.150 nan 0.000 0.443 196 F N 1.113 121.101 119.950 0.064 0.000 2.186 196 F HA -0.071 4.457 4.527 0.003 0.000 0.299 196 F C 2.127 177.990 175.800 0.105 0.000 1.090 196 F CA 1.642 59.675 58.000 0.054 0.000 1.307 196 F CB -0.526 38.476 39.000 0.002 0.000 1.019 196 F HN 0.401 nan 8.300 nan 0.000 0.489 197 E N -0.157 120.076 120.200 0.055 0.000 2.077 197 E HA -0.226 4.125 4.350 0.002 0.000 0.193 197 E C 2.329 178.906 176.600 -0.038 0.000 0.989 197 E CA 1.299 57.658 56.400 -0.068 0.000 0.800 197 E CB -0.228 29.465 29.700 -0.012 0.000 0.746 197 E HN 0.412 nan 8.360 nan 0.000 0.452 198 R N -0.063 120.462 120.500 0.040 0.000 2.081 198 R HA -0.178 4.164 4.340 0.002 0.000 0.235 198 R C 2.363 178.691 176.300 0.047 0.000 1.131 198 R CA 1.470 57.595 56.100 0.042 0.000 0.960 198 R CB -0.461 29.883 30.300 0.074 0.000 0.856 198 R HN 0.290 nan 8.270 nan 0.000 0.436 199 Y N 1.666 121.951 120.300 -0.025 0.000 2.145 199 Y HA -0.178 4.373 4.550 0.003 0.000 0.286 199 Y C 1.981 177.821 175.900 -0.099 0.000 1.145 199 Y CA 1.450 59.537 58.100 -0.021 0.000 1.148 199 Y CB -0.291 38.218 38.460 0.082 0.000 0.981 199 Y HN -0.070 nan 8.280 nan 0.000 0.507 200 L N -0.819 120.365 121.223 -0.066 0.000 2.083 200 L HA -0.231 4.111 4.340 0.002 0.000 0.209 200 L C 2.826 179.571 176.870 -0.209 0.000 1.083 200 L CA 1.662 56.375 54.840 -0.213 0.000 0.752 200 L CB -0.811 41.038 42.059 -0.351 0.000 0.899 200 L HN 0.254 nan 8.230 nan 0.000 0.433 201 S N -0.468 115.136 115.700 -0.158 0.000 2.383 201 S HA -0.121 4.350 4.470 0.002 0.000 0.227 201 S C 2.103 176.623 174.600 -0.133 0.000 1.026 201 S CA 1.123 59.247 58.200 -0.127 0.000 0.981 201 S CB -0.024 63.123 63.200 -0.087 0.000 0.818 201 S HN 0.430 nan 8.310 nan 0.000 0.472 202 A N 1.668 124.393 122.820 -0.158 0.000 1.898 202 A HA 0.058 4.380 4.320 0.002 0.000 0.216 202 A C 2.226 179.689 177.584 -0.202 0.000 1.181 202 A CA 1.365 53.305 52.037 -0.162 0.000 0.620 202 A CB -0.528 18.375 19.000 -0.163 0.000 0.819 202 A HN 0.532 nan 8.150 nan 0.000 0.442 203 M N -0.366 119.045 119.600 -0.314 0.000 2.296 203 M HA -0.073 4.409 4.480 0.002 0.000 0.265 203 M C 2.417 178.646 176.300 -0.119 0.000 1.064 203 M CA 1.356 56.493 55.300 -0.272 0.000 1.109 203 M CB -1.302 31.052 32.600 -0.409 0.000 1.396 203 M HN 0.504 nan 8.290 nan 0.000 0.430 204 A N 0.069 122.811 122.820 -0.130 0.000 1.969 204 A HA -0.153 4.168 4.320 0.002 0.000 0.218 204 A C 2.063 179.634 177.584 -0.023 0.000 1.169 204 A CA 1.448 53.432 52.037 -0.089 0.000 0.635 204 A CB -0.539 18.387 19.000 -0.123 0.000 0.810 204 A HN 0.548 nan 8.150 nan 0.000 0.445 205 E N -0.334 119.835 120.200 -0.052 0.000 2.106 205 E HA -0.103 4.248 4.350 0.002 0.000 0.192 205 E C 1.838 178.419 176.600 -0.031 0.000 0.984 205 E CA 1.069 57.444 56.400 -0.041 0.000 0.806 205 E CB -0.238 29.427 29.700 -0.059 0.000 0.750 205 E HN 0.701 nan 8.360 nan 0.000 0.458 206 I N 0.295 120.841 120.570 -0.040 0.000 2.315 206 I HA -0.264 3.907 4.170 0.002 0.000 0.248 206 I C 2.349 178.457 176.117 -0.016 0.000 1.117 206 I CA 0.926 62.197 61.300 -0.048 0.000 1.404 206 I CB -0.250 37.713 38.000 -0.062 0.000 1.071 206 I HN 0.129 nan 8.210 nan 0.000 0.419 207 Y N 2.198 122.441 120.300 -0.095 0.000 2.207 207 Y HA -0.263 4.288 4.550 0.002 0.000 0.287 207 Y C 2.375 178.227 175.900 -0.081 0.000 1.156 207 Y CA 1.661 59.716 58.100 -0.076 0.000 1.182 207 Y CB -0.159 38.262 38.460 -0.065 0.000 0.979 207 Y HN 0.006 nan 8.280 nan 0.000 0.521 208 K N -0.879 119.581 120.400 0.100 0.000 2.280 208 K HA -0.082 4.240 4.320 0.002 0.000 0.202 208 K C 1.979 178.522 176.600 -0.096 0.000 1.047 208 K CA 0.930 57.228 56.287 0.019 0.000 0.942 208 K CB -0.387 32.121 32.500 0.013 0.000 0.739 208 K HN 0.438 nan 8.250 nan 0.000 0.457 209 G N 0.663 109.379 108.800 -0.139 0.000 2.985 209 G HA2 0.057 4.019 3.960 0.002 0.000 0.209 209 G HA3 0.057 4.019 3.960 0.002 0.000 0.209 209 G C 0.311 175.021 174.900 -0.317 0.000 1.165 209 G CA -0.256 44.721 45.100 -0.205 0.000 0.776 209 G HN 0.033 nan 8.290 nan 0.000 0.541 210 L N 1.458 122.482 121.223 -0.333 0.000 2.367 210 L HA 0.280 4.622 4.340 0.002 0.000 0.275 210 L C -1.987 174.664 176.870 -0.365 0.000 1.129 210 L CA -1.767 52.831 54.840 -0.403 0.000 0.839 210 L CB 1.277 43.093 42.059 -0.405 0.000 1.133 210 L HN -0.085 nan 8.230 nan 0.000 0.453 211 P HA 0.043 nan 4.420 nan 0.000 0.272 211 P C 0.026 177.266 177.300 -0.099 0.000 1.240 211 P CA -0.377 62.553 63.100 -0.284 0.000 0.791 211 P CB 0.622 32.100 31.700 -0.370 0.000 0.978 212 D N 0.338 120.709 120.400 -0.049 0.000 2.182 212 D HA -0.158 4.483 4.640 0.002 0.000 0.201 212 D C 0.847 177.171 176.300 0.041 0.000 0.986 212 D CA 1.455 55.450 54.000 -0.009 0.000 0.847 212 D CB -0.322 40.478 40.800 0.000 0.000 0.942 212 D HN 0.529 nan 8.370 nan 0.000 0.467 213 D N -1.538 118.924 120.400 0.104 0.000 2.427 213 D HA -0.030 4.611 4.640 0.002 0.000 0.224 213 D C -0.007 176.394 176.300 0.169 0.000 1.157 213 D CA -0.441 53.629 54.000 0.117 0.000 0.828 213 D CB -0.563 40.293 40.800 0.094 0.000 0.974 213 D HN 0.074 nan 8.370 nan 0.000 0.498 214 W N 0.893 122.118 121.300 -0.125 0.000 2.578 214 W HA 0.495 5.156 4.660 0.002 0.000 0.364 214 W C 0.438 176.826 176.519 -0.218 0.000 1.144 214 W CA -0.649 56.596 57.345 -0.168 0.000 1.242 214 W CB 1.230 30.575 29.460 -0.192 0.000 1.382 214 W HN -0.412 nan 8.180 nan 0.000 0.625 215 K N 1.635 121.944 120.400 -0.152 0.000 2.385 215 K HA 0.598 4.919 4.320 0.002 0.000 0.248 215 K C -1.745 174.576 176.600 -0.465 0.000 0.955 215 K CA -1.252 54.820 56.287 -0.358 0.000 0.816 215 K CB 2.079 34.192 32.500 -0.646 0.000 1.250 215 K HN 0.376 nan 8.250 nan 0.000 0.434 216 L N 2.535 123.540 121.223 -0.363 0.000 2.343 216 L HA 0.514 4.855 4.340 0.002 0.000 0.278 216 L C -1.638 175.175 176.870 -0.096 0.000 0.996 216 L CA -0.325 54.398 54.840 -0.195 0.000 0.831 216 L CB 0.523 42.585 42.059 0.006 0.000 1.232 216 L HN 0.310 nan 8.230 nan 0.000 0.413 217 F N 2.822 122.837 119.950 0.108 0.000 2.427 217 F HA 0.638 5.166 4.527 0.002 0.000 0.346 217 F C 0.534 176.407 175.800 0.122 0.000 1.120 217 F CA -0.844 57.217 58.000 0.101 0.000 1.033 217 F CB 1.800 40.836 39.000 0.061 0.000 1.126 217 F HN 0.545 nan 8.300 nan 0.000 0.462 218 S N 1.493 117.401 115.700 0.348 0.000 2.475 218 S HA 0.568 5.039 4.470 0.002 0.000 0.298 218 S C -0.733 174.012 174.600 0.242 0.000 1.119 218 S CA -0.892 57.487 58.200 0.299 0.000 1.085 218 S CB 2.055 65.453 63.200 0.331 0.000 1.028 218 S HN 0.684 nan 8.310 nan 0.000 0.489 219 E N 2.608 122.948 120.200 0.234 0.000 2.165 219 E HA 0.213 4.565 4.350 0.002 0.000 0.266 219 E C -0.335 176.395 176.600 0.217 0.000 0.889 219 E CA -0.755 55.730 56.400 0.141 0.000 0.756 219 E CB 0.621 30.398 29.700 0.129 0.000 1.131 219 E HN 0.913 nan 8.360 nan 0.000 0.411 220 H N 3.128 122.283 119.070 0.142 0.000 2.505 220 H HA 0.514 5.071 4.556 0.002 0.000 0.355 220 H C -0.829 174.565 175.328 0.110 0.000 1.179 220 H CA -0.673 55.431 56.048 0.094 0.000 1.343 220 H CB 1.384 31.169 29.762 0.038 0.000 1.501 220 H HN 0.359 nan 8.280 nan 0.000 0.569 221 K N 2.745 123.213 120.400 0.115 0.000 2.571 221 K HA 0.109 4.430 4.320 0.002 0.000 0.252 221 K C 0.656 177.219 176.600 -0.062 0.000 0.956 221 K CA -0.604 55.619 56.287 -0.107 0.000 0.822 221 K CB 2.613 34.971 32.500 -0.236 0.000 1.286 221 K HN 0.703 nan 8.250 nan 0.000 0.439 222 M N 3.303 122.874 119.600 -0.049 0.000 2.117 222 M HA -0.105 4.377 4.480 0.002 0.000 0.262 222 M C -0.448 175.939 176.300 0.145 0.000 1.065 222 M CA 1.694 57.036 55.300 0.071 0.000 1.114 222 M CB 0.130 32.855 32.600 0.209 0.000 1.361 222 M HN 0.620 nan 8.290 nan 0.000 0.408 223 Y N -2.473 117.777 120.300 -0.082 0.000 2.713 223 Y HA 0.497 5.049 4.550 0.003 0.000 0.335 223 Y C -1.140 174.698 175.900 -0.103 0.000 1.222 223 Y CA -1.760 56.289 58.100 -0.084 0.000 1.061 223 Y CB 0.255 38.730 38.460 0.024 0.000 1.314 223 Y HN 0.313 nan 8.280 nan 0.000 0.453 224 E N 1.707 121.778 120.200 -0.216 0.000 7.504 224 E HA -0.113 4.239 4.350 0.002 0.000 0.337 224 E C -2.374 174.106 176.600 -0.201 0.000 0.701 224 E CA 0.471 56.669 56.400 -0.337 0.000 1.302 224 E CB 0.178 29.788 29.700 -0.149 0.000 0.927 224 E HN 0.662 nan 8.360 nan 0.000 0.263 225 P HA -0.008 nan 4.420 nan 0.000 0.233 225 P C 0.199 176.975 177.300 -0.874 0.000 1.167 225 P CA 1.106 63.935 63.100 -0.452 0.000 0.770 225 P CB 0.220 31.823 31.700 -0.161 0.000 0.837 226 A N -0.176 122.285 122.820 -0.599 0.000 2.320 226 A HA 0.418 4.740 4.320 0.002 0.000 0.287 226 A C -0.060 177.221 177.584 -0.505 0.000 1.181 226 A CA -0.397 51.364 52.037 -0.459 0.000 0.831 226 A CB -0.299 18.583 19.000 -0.196 0.000 1.102 226 A HN -0.043 nan 8.150 nan 0.000 0.513 227 F N 1.226 121.210 119.950 0.057 0.000 2.639 227 F HA 0.197 4.725 4.527 0.003 0.000 0.302 227 F C 0.930 176.762 175.800 0.053 0.000 1.097 227 F CA 0.111 58.142 58.000 0.052 0.000 1.294 227 F CB -0.113 38.891 39.000 0.007 0.000 1.027 227 F HN 0.807 nan 8.300 nan 0.000 0.550 228 Y N -0.114 120.219 120.300 0.055 0.000 2.921 228 Y HA 0.357 4.909 4.550 0.003 0.000 0.246 228 Y C 0.562 176.491 175.900 0.049 0.000 1.030 228 Y CA 0.286 58.412 58.100 0.044 0.000 1.338 228 Y CB 0.207 38.688 38.460 0.036 0.000 1.493 228 Y HN -0.147 nan 8.280 nan 0.000 0.452 229 S N -0.102 115.452 115.700 -0.243 0.000 2.569 229 S HA 0.753 5.225 4.470 0.002 0.000 0.280 229 S C -1.066 173.440 174.600 -0.157 0.000 1.111 229 S CA -0.392 57.608 58.200 -0.334 0.000 0.887 229 S CB 2.158 65.190 63.200 -0.280 0.000 1.095 229 S HN 0.119 nan 8.310 nan 0.000 0.476 230 T N 2.268 116.697 114.554 -0.209 0.000 2.881 230 T HA 0.414 4.765 4.350 0.002 0.000 0.290 230 T C 1.232 175.796 174.700 -0.228 0.000 1.000 230 T CA -0.625 61.371 62.100 -0.173 0.000 0.978 230 T CB 1.620 70.400 68.868 -0.146 0.000 0.997 230 T HN 0.524 nan 8.240 nan 0.000 0.443 231 V N 2.821 122.613 119.914 -0.204 0.000 2.255 231 V HA -0.082 4.040 4.120 0.002 0.000 0.247 231 V C 1.293 177.141 176.094 -0.410 0.000 1.051 231 V CA 1.469 63.608 62.300 -0.268 0.000 1.018 231 V CB -0.240 31.459 31.823 -0.206 0.000 0.641 231 V HN 0.715 nan 8.190 nan 0.000 0.445 232 V N 3.096 122.798 119.914 -0.354 0.000 2.154 232 V HA 0.131 4.253 4.120 0.002 0.000 0.265 232 V C 1.298 177.306 176.094 -0.144 0.000 1.293 232 V CA -0.014 62.114 62.300 -0.286 0.000 1.205 232 V CB 0.559 32.255 31.823 -0.211 0.000 1.306 232 V HN 0.630 nan 8.190 nan 0.000 0.479 233 Q N 1.984 121.660 119.800 -0.207 0.000 2.269 233 Q HA -0.007 4.334 4.340 0.002 0.000 0.201 233 Q C 0.160 176.126 176.000 -0.057 0.000 0.946 233 Q CA 1.449 57.170 55.803 -0.137 0.000 0.877 233 Q CB 0.466 29.073 28.738 -0.219 0.000 0.963 233 Q HN 0.774 nan 8.270 nan 0.000 0.472 234 D N -2.029 118.293 120.400 -0.130 0.000 2.677 234 D HA 0.027 4.668 4.640 0.002 0.000 0.298 234 D C 0.817 176.827 176.300 -0.484 0.000 1.250 234 D CA -0.493 53.388 54.000 -0.198 0.000 0.888 234 D CB -0.895 39.828 40.800 -0.129 0.000 1.397 234 D HN 0.123 nan 8.370 nan 0.000 0.461 235 W N 0.649 121.459 121.300 -0.816 0.000 2.421 235 W HA 0.091 4.752 4.660 0.002 0.000 0.270 235 W C 1.026 177.418 176.519 -0.211 0.000 1.233 235 W CA 1.183 58.158 57.345 -0.617 0.000 1.226 235 W CB -1.284 27.953 29.460 -0.371 0.000 1.121 235 W HN 0.450 nan 8.180 nan 0.000 0.579 236 G N 1.501 109.685 108.800 -1.028 0.000 2.404 236 G HA2 -0.252 3.709 3.960 0.002 0.000 0.215 236 G HA3 -0.252 3.709 3.960 0.002 0.000 0.215 236 G C 1.510 176.155 174.900 -0.425 0.000 1.174 236 G CA 2.038 46.569 45.100 -0.950 0.000 0.780 236 G HN 0.292 nan 8.290 nan 0.000 0.537 237 T N 0.954 115.284 114.554 -0.373 0.000 2.821 237 T HA -0.126 4.225 4.350 0.002 0.000 0.267 237 T C 2.350 176.995 174.700 -0.092 0.000 1.046 237 T CA 1.225 63.137 62.100 -0.313 0.000 1.139 237 T CB -0.270 68.298 68.868 -0.500 0.000 0.871 237 T HN 0.220 nan 8.240 nan 0.000 0.454 238 N N 0.479 119.146 118.700 -0.055 0.000 2.104 238 N HA -0.118 4.624 4.740 0.002 0.000 0.190 238 N C 1.573 177.177 175.510 0.156 0.000 1.024 238 N CA 1.185 54.306 53.050 0.117 0.000 0.853 238 N CB -0.449 38.170 38.487 0.220 0.000 1.008 238 N HN 0.490 nan 8.380 nan 0.000 0.424 239 Y N 1.212 121.521 120.300 0.015 0.000 2.145 239 Y HA -0.062 4.489 4.550 0.002 0.000 0.286 239 Y C 2.178 178.101 175.900 0.038 0.000 1.145 239 Y CA 1.391 59.514 58.100 0.039 0.000 1.148 239 Y CB -0.476 37.939 38.460 -0.075 0.000 0.981 239 Y HN 0.039 nan 8.280 nan 0.000 0.507 240 L N -0.388 120.823 121.223 -0.020 0.000 2.079 240 L HA -0.268 4.073 4.340 0.002 0.000 0.210 240 L C 2.403 179.272 176.870 -0.001 0.000 1.081 240 L CA 1.555 56.385 54.840 -0.016 0.000 0.752 240 L CB -0.620 41.539 42.059 0.168 0.000 0.896 240 L HN 0.305 nan 8.230 nan 0.000 0.433 241 I N -0.210 120.434 120.570 0.124 0.000 2.113 241 I HA -0.281 3.891 4.170 0.002 0.000 0.238 241 I C 2.847 178.979 176.117 0.025 0.000 1.070 241 I CA 1.275 62.666 61.300 0.150 0.000 1.332 241 I CB -0.511 37.674 38.000 0.310 0.000 1.044 241 I HN 0.187 nan 8.210 nan 0.000 0.402 242 A N 0.058 122.885 122.820 0.010 0.000 1.883 242 A HA -0.306 4.016 4.320 0.002 0.000 0.217 242 A C 2.234 179.747 177.584 -0.118 0.000 1.186 242 A CA 2.076 54.112 52.037 -0.001 0.000 0.624 242 A CB -0.710 18.328 19.000 0.064 0.000 0.822 242 A HN 0.426 nan 8.150 nan 0.000 0.444 243 Q N -0.464 119.143 119.800 -0.322 0.000 2.124 243 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 243 Q C 2.019 177.908 176.000 -0.184 0.000 0.977 243 Q CA 2.412 58.025 55.803 -0.316 0.000 0.850 243 Q CB -0.792 27.596 28.738 -0.584 0.000 0.901 243 Q HN 0.606 nan 8.270 nan 0.000 0.429 244 T N 0.482 114.933 114.554 -0.172 0.000 2.770 244 T HA -0.030 4.321 4.350 0.002 0.000 0.263 244 T C 1.693 176.272 174.700 -0.202 0.000 1.039 244 T CA 1.193 63.201 62.100 -0.154 0.000 1.142 244 T CB -0.197 68.585 68.868 -0.145 0.000 0.868 244 T HN 0.213 nan 8.240 nan 0.000 0.435 245 L N 0.231 121.322 121.223 -0.221 0.000 2.046 245 L HA 0.182 4.524 4.340 0.002 0.000 0.208 245 L C 1.529 178.002 176.870 -0.662 0.000 1.077 245 L CA 0.962 55.557 54.840 -0.409 0.000 0.747 245 L CB -0.702 41.200 42.059 -0.261 0.000 0.896 245 L HN 0.525 nan 8.230 nan 0.000 0.432 246 G N -2.556 106.050 108.800 -0.323 0.000 2.369 246 G HA2 -0.010 3.951 3.960 0.002 0.000 0.295 246 G HA3 -0.010 3.951 3.960 0.002 0.000 0.295 246 G C -2.613 172.347 174.900 0.100 0.000 1.298 246 G CA -0.523 44.473 45.100 -0.174 0.000 0.940 246 G HN -0.252 nan 8.290 nan 0.000 0.536 247 P HA -0.014 nan 4.420 nan 0.000 0.217 247 P C 1.439 178.868 177.300 0.214 0.000 1.148 247 P CA 1.412 64.618 63.100 0.178 0.000 0.828 247 P CB 0.095 31.885 31.700 0.151 0.000 0.783 248 K N -1.231 119.348 120.400 0.299 0.000 2.444 248 K HA 0.255 4.576 4.320 0.002 0.000 0.193 248 K C 0.598 177.316 176.600 0.197 0.000 1.024 248 K CA -0.142 56.244 56.287 0.165 0.000 1.077 248 K CB 0.212 32.670 32.500 -0.069 0.000 0.833 248 K HN 0.065 nan 8.250 nan 0.000 0.517 249 A N 1.622 124.645 122.820 0.338 0.000 2.276 249 A HA 0.375 4.697 4.320 0.002 0.000 0.316 249 A C -0.535 177.202 177.584 0.255 0.000 1.229 249 A CA -0.451 51.754 52.037 0.281 0.000 0.851 249 A CB 0.672 19.843 19.000 0.285 0.000 1.165 249 A HN 0.104 nan 8.150 nan 0.000 0.513 250 Q N 0.279 120.281 119.800 0.336 0.000 2.605 250 Q HA 0.507 4.849 4.340 0.002 0.000 0.296 250 Q C -1.370 174.861 176.000 0.385 0.000 1.056 250 Q CA -0.823 55.206 55.803 0.377 0.000 0.778 250 Q CB 2.231 31.240 28.738 0.452 0.000 1.497 250 Q HN 0.777 nan 8.270 nan 0.000 0.443 251 C N 1.097 120.569 119.300 0.286 0.000 2.358 251 C HA 0.623 5.085 4.460 0.002 0.000 0.342 251 C C -0.603 174.422 174.990 0.058 0.000 1.234 251 C CA -0.642 58.516 59.018 0.232 0.000 1.969 251 C CB 0.149 28.069 27.740 0.301 0.000 2.346 251 C HN 0.545 nan 8.230 nan 0.000 0.525 252 L N 3.129 124.336 121.223 -0.026 0.000 2.307 252 L HA 0.594 4.936 4.340 0.002 0.000 0.284 252 L C -0.370 176.309 176.870 -0.318 0.000 1.023 252 L CA 0.118 54.783 54.840 -0.291 0.000 0.810 252 L CB 1.588 43.394 42.059 -0.421 0.000 1.231 252 L HN 0.559 nan 8.230 nan 0.000 0.423 253 V N 4.162 123.829 119.914 -0.412 0.000 2.328 253 V HA 0.316 4.437 4.120 0.002 0.000 0.278 253 V C -0.375 175.145 176.094 -0.957 0.000 1.021 253 V CA -0.771 61.229 62.300 -0.500 0.000 0.838 253 V CB 1.287 32.925 31.823 -0.307 0.000 0.999 253 V HN 0.640 nan 8.190 nan 0.000 0.447 254 D N 4.160 124.051 120.400 -0.849 0.000 2.317 254 D HA 0.151 4.793 4.640 0.002 0.000 0.234 254 D C 0.895 176.819 176.300 -0.626 0.000 1.112 254 D CA -0.553 52.916 54.000 -0.885 0.000 0.840 254 D CB 1.920 41.946 40.800 -1.289 0.000 1.078 254 D HN 0.332 nan 8.370 nan 0.000 0.486 255 L N 4.789 125.707 121.223 -0.507 0.000 2.034 255 L HA -0.117 4.224 4.340 0.002 0.000 0.217 255 L C 2.066 179.005 176.870 0.114 0.000 1.077 255 L CA 2.423 57.228 54.840 -0.057 0.000 0.769 255 L CB -0.841 41.321 42.059 0.172 0.000 0.890 255 L HN 0.639 nan 8.230 nan 0.000 0.435 256 G N -3.039 105.765 108.800 0.008 0.000 3.124 256 G HA2 -0.093 3.868 3.960 0.002 0.000 0.212 256 G HA3 -0.093 3.868 3.960 0.002 0.000 0.212 256 G C 0.785 175.784 174.900 0.165 0.000 1.181 256 G CA 0.042 45.207 45.100 0.109 0.000 0.803 256 G HN 0.678 nan 8.290 nan 0.000 0.529 257 H N -0.119 118.837 119.070 -0.190 0.000 2.537 257 H HA 0.190 4.748 4.556 0.003 0.000 0.295 257 H C -0.001 175.055 175.328 -0.453 0.000 1.054 257 H CA -0.475 55.349 56.048 -0.373 0.000 1.156 257 H CB 0.320 29.769 29.762 -0.521 0.000 1.468 257 H HN 0.360 nan 8.280 nan 0.000 0.551 258 H N -0.187 118.984 119.070 0.169 0.000 2.771 258 H HA 0.449 5.007 4.556 0.002 0.000 0.367 258 H C 0.029 175.456 175.328 0.165 0.000 1.172 258 H CA -0.901 55.251 56.048 0.172 0.000 1.186 258 H CB 1.598 31.445 29.762 0.142 0.000 1.790 258 H HN 0.229 nan 8.280 nan 0.000 0.556 259 A N 2.007 124.988 122.820 0.269 0.000 2.448 259 A HA 0.219 4.541 4.320 0.002 0.000 0.239 259 A C -2.157 175.528 177.584 0.169 0.000 1.080 259 A CA -0.998 51.156 52.037 0.195 0.000 0.779 259 A CB -0.692 18.391 19.000 0.138 0.000 1.026 259 A HN 0.396 nan 8.150 nan 0.000 0.499 260 P HA 0.060 nan 4.420 nan 0.000 0.264 260 P C -0.030 177.318 177.300 0.081 0.000 1.183 260 P CA 0.638 63.801 63.100 0.106 0.000 0.763 260 P CB 0.213 31.967 31.700 0.089 0.000 0.807 261 N N -1.171 117.568 118.700 0.065 0.000 2.936 261 N HA -0.136 4.605 4.740 0.002 0.000 0.236 261 N C -0.370 175.162 175.510 0.037 0.000 0.930 261 N CA 1.149 54.226 53.050 0.044 0.000 0.966 261 N CB -2.351 36.158 38.487 0.037 0.000 1.090 261 N HN 0.382 nan 8.380 nan 0.000 0.592 262 T N 1.747 116.333 114.554 0.055 0.000 2.946 262 T HA -0.034 4.317 4.350 0.002 0.000 0.311 262 T C 0.808 175.490 174.700 -0.030 0.000 1.063 262 T CA -0.025 62.095 62.100 0.033 0.000 1.139 262 T CB 0.570 69.482 68.868 0.074 0.000 0.994 262 T HN 0.151 nan 8.240 nan 0.000 0.547 263 N N 2.982 121.649 118.700 -0.055 0.000 2.555 263 N HA 0.121 4.863 4.740 0.002 0.000 0.244 263 N C 0.991 176.399 175.510 -0.169 0.000 1.114 263 N CA -0.168 52.827 53.050 -0.093 0.000 0.963 263 N CB 0.019 38.459 38.487 -0.079 0.000 1.276 263 N HN 0.549 nan 8.380 nan 0.000 0.510 264 I N 1.894 122.346 120.570 -0.196 0.000 2.315 264 I HA -0.234 3.937 4.170 0.002 0.000 0.248 264 I C 2.242 178.233 176.117 -0.211 0.000 1.117 264 I CA 0.778 61.905 61.300 -0.289 0.000 1.404 264 I CB 0.009 37.852 38.000 -0.261 0.000 1.071 264 I HN 0.531 nan 8.210 nan 0.000 0.419 265 E N 1.436 121.535 120.200 -0.168 0.000 2.204 265 E HA -0.298 4.053 4.350 0.002 0.000 0.195 265 E C 2.098 178.581 176.600 -0.195 0.000 0.990 265 E CA 1.364 57.660 56.400 -0.174 0.000 0.821 265 E CB -0.654 28.932 29.700 -0.190 0.000 0.750 265 E HN 0.577 nan 8.360 nan 0.000 0.477 266 M N 0.838 120.313 119.600 -0.209 0.000 2.132 266 M HA -0.058 4.424 4.480 0.002 0.000 0.263 266 M C 2.288 178.372 176.300 -0.360 0.000 1.065 266 M CA 1.254 56.417 55.300 -0.228 0.000 1.122 266 M CB -0.053 32.435 32.600 -0.186 0.000 1.365 266 M HN 0.009 nan 8.290 nan 0.000 0.411 267 I N -0.285 119.994 120.570 -0.485 0.000 2.208 267 I HA -0.289 3.882 4.170 0.002 0.000 0.245 267 I C 2.225 178.041 176.117 -0.502 0.000 1.097 267 I CA 1.127 61.934 61.300 -0.821 0.000 1.363 267 I CB -0.506 37.026 38.000 -0.780 0.000 1.051 267 I HN 0.170 nan 8.210 nan 0.000 0.413 268 V N 1.093 120.854 119.914 -0.256 0.000 2.287 268 V HA -0.337 3.785 4.120 0.002 0.000 0.248 268 V C 2.745 178.762 176.094 -0.127 0.000 1.053 268 V CA 2.137 64.375 62.300 -0.103 0.000 1.027 268 V CB -1.065 30.730 31.823 -0.048 0.000 0.646 268 V HN 0.520 nan 8.190 nan 0.000 0.447 269 A N -0.253 122.465 122.820 -0.170 0.000 1.908 269 A HA -0.215 4.107 4.320 0.002 0.000 0.218 269 A C 2.365 179.880 177.584 -0.116 0.000 1.181 269 A CA 1.626 53.575 52.037 -0.148 0.000 0.627 269 A CB -0.472 18.442 19.000 -0.144 0.000 0.818 269 A HN 0.418 nan 8.150 nan 0.000 0.445 270 R N -0.463 119.931 120.500 -0.177 0.000 2.073 270 R HA -0.040 4.302 4.340 0.002 0.000 0.234 270 R C 2.122 178.474 176.300 0.087 0.000 1.134 270 R CA 1.312 57.365 56.100 -0.079 0.000 0.952 270 R CB -0.989 29.089 30.300 -0.370 0.000 0.850 270 R HN 0.589 nan 8.270 nan 0.000 0.433 271 L N 0.356 121.576 121.223 -0.005 0.000 2.083 271 L HA -0.138 4.203 4.340 0.002 0.000 0.209 271 L C 2.457 179.438 176.870 0.186 0.000 1.083 271 L CA 1.047 55.997 54.840 0.183 0.000 0.752 271 L CB -0.362 41.799 42.059 0.170 0.000 0.899 271 L HN 0.121 nan 8.230 nan 0.000 0.433 272 I N -0.635 119.967 120.570 0.053 0.000 2.252 272 I HA -0.314 3.857 4.170 0.002 0.000 0.245 272 I C 2.692 178.770 176.117 -0.065 0.000 1.102 272 I CA 1.212 62.472 61.300 -0.065 0.000 1.385 272 I CB -0.284 37.540 38.000 -0.293 0.000 1.064 272 I HN 0.370 nan 8.210 nan 0.000 0.414 273 Q N 0.832 120.605 119.800 -0.045 0.000 2.135 273 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 273 Q C 1.409 177.246 176.000 -0.272 0.000 0.981 273 Q CA 1.832 57.542 55.803 -0.156 0.000 0.856 273 Q CB 0.028 28.685 28.738 -0.136 0.000 0.902 273 Q HN 0.473 nan 8.270 nan 0.000 0.425 274 F N -0.888 119.089 119.950 0.045 0.000 2.639 274 F HA 0.318 4.846 4.527 0.003 0.000 0.300 274 F C 1.209 177.118 175.800 0.183 0.000 1.109 274 F CA 0.309 58.383 58.000 0.123 0.000 1.335 274 F CB 0.839 39.926 39.000 0.145 0.000 1.014 274 F HN 0.177 nan 8.300 nan 0.000 0.537 275 G N 0.760 109.692 108.800 0.220 0.000 2.225 275 G HA2 -0.322 3.639 3.960 0.002 0.000 0.267 275 G HA3 -0.322 3.639 3.960 0.002 0.000 0.267 275 G C 0.992 176.059 174.900 0.279 0.000 1.024 275 G CA 0.217 45.445 45.100 0.214 0.000 0.784 275 G HN 0.235 nan 8.290 nan 0.000 0.507 276 K N -0.840 119.760 120.400 0.334 0.000 2.537 276 K HA 0.292 4.613 4.320 0.002 0.000 0.206 276 K C 0.482 177.263 176.600 0.301 0.000 1.041 276 K CA -0.553 55.935 56.287 0.335 0.000 1.090 276 K CB 0.624 33.373 32.500 0.415 0.000 0.833 276 K HN 0.390 nan 8.250 nan 0.000 0.493 277 L N 1.126 122.517 121.223 0.280 0.000 2.334 277 L HA 0.293 4.635 4.340 0.002 0.000 0.286 277 L C 1.157 178.129 176.870 0.170 0.000 1.108 277 L CA 0.189 55.173 54.840 0.239 0.000 0.875 277 L CB 0.688 42.931 42.059 0.306 0.000 1.246 277 L HN 0.222 nan 8.230 nan 0.000 0.439 278 G N 3.055 111.883 108.800 0.046 0.000 2.394 278 G HA2 0.377 4.339 3.960 0.002 0.000 0.215 278 G HA3 0.377 4.339 3.960 0.002 0.000 0.215 278 G C 0.561 175.136 174.900 -0.542 0.000 1.165 278 G CA 0.666 45.653 45.100 -0.189 0.000 0.784 278 G HN 0.957 nan 8.290 nan 0.000 0.535 279 G N -2.024 106.519 108.800 -0.429 0.000 2.356 279 G HA2 0.423 4.385 3.960 0.002 0.000 0.294 279 G HA3 0.423 4.385 3.960 0.002 0.000 0.294 279 G C -2.152 172.685 174.900 -0.104 0.000 1.423 279 G CA -0.842 44.076 45.100 -0.303 0.000 0.806 279 G HN 0.223 nan 8.290 nan 0.000 0.527 280 F N 0.727 120.635 119.950 -0.070 0.000 2.529 280 F HA 0.611 5.139 4.527 0.002 0.000 0.320 280 F C -0.063 175.525 175.800 -0.353 0.000 1.118 280 F CA -0.647 57.169 58.000 -0.307 0.000 0.915 280 F CB 1.860 40.535 39.000 -0.541 0.000 1.161 280 F HN 0.491 nan 8.300 nan 0.000 0.445 281 H N 6.314 124.971 119.070 -0.689 0.000 2.640 281 H HA 0.266 4.823 4.556 0.002 0.000 0.297 281 H C -0.918 174.193 175.328 -0.362 0.000 1.073 281 H CA -0.673 55.133 56.048 -0.404 0.000 1.305 281 H CB 0.782 30.316 29.762 -0.379 0.000 1.404 281 H HN 0.391 nan 8.280 nan 0.000 0.459 282 F N 3.374 123.477 119.950 0.255 0.000 2.399 282 F HA 0.142 4.670 4.527 0.002 0.000 0.342 282 F C 0.561 176.440 175.800 0.132 0.000 1.106 282 F CA -0.217 57.944 58.000 0.268 0.000 1.196 282 F CB 0.874 40.024 39.000 0.250 0.000 1.163 282 F HN 0.733 nan 8.300 nan 0.000 0.547 283 N N -0.601 118.307 118.700 0.346 0.000 3.717 283 N HA 0.282 5.023 4.740 0.002 0.000 0.239 283 N C -2.262 173.369 175.510 0.201 0.000 1.388 283 N CA -0.988 52.185 53.050 0.205 0.000 0.828 283 N CB 0.857 39.404 38.487 0.100 0.000 1.468 283 N HN 0.327 nan 8.380 nan 0.000 0.445 284 D N -1.511 118.979 120.400 0.149 0.000 2.531 284 D HA 0.821 5.462 4.640 0.002 0.000 0.244 284 D C -1.261 175.103 176.300 0.107 0.000 1.090 284 D CA -0.062 54.020 54.000 0.136 0.000 0.989 284 D CB 2.102 42.978 40.800 0.127 0.000 1.433 284 D HN 0.827 nan 8.370 nan 0.000 0.492 285 S N -0.207 115.548 115.700 0.092 0.000 2.587 285 S HA 0.407 4.878 4.470 0.002 0.000 0.269 285 S C -0.073 174.537 174.600 0.017 0.000 1.154 285 S CA -0.773 57.474 58.200 0.079 0.000 0.824 285 S CB 2.420 65.681 63.200 0.101 0.000 1.118 285 S HN 0.475 nan 8.310 nan 0.000 0.462 286 K N -0.758 119.609 120.400 -0.055 0.000 2.504 286 K HA 0.332 4.654 4.320 0.002 0.000 0.203 286 K C 0.219 176.556 176.600 -0.438 0.000 1.350 286 K CA 0.017 56.119 56.287 -0.309 0.000 0.953 286 K CB 0.136 32.306 32.500 -0.549 0.000 1.243 286 K HN 0.677 nan 8.250 nan 0.000 0.534 287 Y N -0.617 119.744 120.300 0.102 0.000 2.569 287 Y HA 0.397 4.949 4.550 0.003 0.000 0.278 287 Y C 1.490 177.482 175.900 0.155 0.000 1.130 287 Y CA 0.345 58.514 58.100 0.114 0.000 1.280 287 Y CB 0.255 38.778 38.460 0.106 0.000 1.379 287 Y HN 0.110 nan 8.280 nan 0.000 0.508 288 G N -0.998 108.002 108.800 0.333 0.000 3.253 288 G HA2 0.160 4.122 3.960 0.002 0.000 0.175 288 G HA3 0.160 4.122 3.960 0.002 0.000 0.175 288 G C -1.264 173.729 174.900 0.154 0.000 1.098 288 G CA -0.273 44.999 45.100 0.286 0.000 0.790 288 G HN -0.036 nan 8.290 nan 0.000 0.648 289 D N 0.735 121.157 120.400 0.038 0.000 2.713 289 D HA 0.226 4.867 4.640 0.002 0.000 0.229 289 D C 0.511 176.840 176.300 0.047 0.000 1.136 289 D CA -0.322 53.685 54.000 0.011 0.000 1.010 289 D CB -0.024 40.689 40.800 -0.145 0.000 1.084 289 D HN 0.139 nan 8.370 nan 0.000 0.495 290 D N 0.977 121.437 120.400 0.100 0.000 2.264 290 D HA -0.131 4.511 4.640 0.002 0.000 0.208 290 D C 0.304 176.647 176.300 0.072 0.000 0.966 290 D CA 0.477 54.544 54.000 0.113 0.000 0.864 290 D CB -0.011 40.885 40.800 0.159 0.000 0.933 290 D HN 0.411 nan 8.370 nan 0.000 0.499 291 D N -0.098 120.334 120.400 0.053 0.000 2.751 291 D HA -0.183 4.459 4.640 0.002 0.000 0.233 291 D C 0.037 176.348 176.300 0.019 0.000 1.149 291 D CA 0.377 54.389 54.000 0.021 0.000 0.682 291 D CB -1.295 39.498 40.800 -0.012 0.000 1.068 291 D HN 0.330 nan 8.370 nan 0.000 0.429 292 L N 0.070 121.332 121.223 0.064 0.000 2.468 292 L HA 0.198 4.540 4.340 0.002 0.000 0.254 292 L C 0.989 177.923 176.870 0.106 0.000 1.171 292 L CA -0.616 54.274 54.840 0.084 0.000 0.809 292 L CB 0.400 42.520 42.059 0.101 0.000 1.155 292 L HN -0.190 nan 8.230 nan 0.000 0.473 293 D N 1.325 121.805 120.400 0.132 0.000 2.533 293 D HA 0.177 4.818 4.640 0.002 0.000 0.236 293 D C 0.185 176.564 176.300 0.131 0.000 1.137 293 D CA 0.271 54.359 54.000 0.147 0.000 0.867 293 D CB 0.645 41.521 40.800 0.128 0.000 1.170 293 D HN 0.587 nan 8.370 nan 0.000 0.474 294 A N 2.248 125.154 122.820 0.144 0.000 2.584 294 A HA 0.408 4.730 4.320 0.002 0.000 0.239 294 A C 1.687 179.344 177.584 0.122 0.000 1.043 294 A CA 0.479 52.610 52.037 0.157 0.000 0.756 294 A CB -0.346 18.750 19.000 0.160 0.000 0.963 294 A HN 1.006 nan 8.150 nan 0.000 0.511 295 G N 0.951 109.834 108.800 0.139 0.000 2.196 295 G HA2 -0.085 3.877 3.960 0.002 0.000 0.268 295 G HA3 -0.085 3.877 3.960 0.002 0.000 0.268 295 G C 1.088 176.050 174.900 0.104 0.000 0.975 295 G CA 1.208 46.383 45.100 0.125 0.000 0.648 295 G HN 2.089 nan 8.290 nan 0.000 0.538 296 A N -1.095 121.782 122.820 0.095 0.000 2.119 296 A HA 0.498 4.820 4.320 0.002 0.000 0.216 296 A C 2.112 179.741 177.584 0.075 0.000 1.152 296 A CA 1.896 53.980 52.037 0.080 0.000 0.708 296 A CB -0.094 18.955 19.000 0.080 0.000 0.805 296 A HN 0.651 nan 8.150 nan 0.000 0.460 297 I N -1.727 118.891 120.570 0.080 0.000 3.443 297 I HA 0.153 4.325 4.170 0.002 0.000 0.277 297 I C 0.486 176.644 176.117 0.069 0.000 1.169 297 I CA 0.572 61.909 61.300 0.062 0.000 1.419 297 I CB 0.258 38.284 38.000 0.045 0.000 1.331 297 I HN 0.089 nan 8.210 nan 0.000 0.458 298 E N 1.966 122.220 120.200 0.090 0.000 3.108 298 E HA 0.218 4.569 4.350 0.002 0.000 0.228 298 E C -1.901 174.787 176.600 0.146 0.000 1.176 298 E CA -1.304 55.160 56.400 0.106 0.000 0.881 298 E CB 1.451 31.202 29.700 0.085 0.000 1.354 298 E HN 0.104 nan 8.360 nan 0.000 0.400 299 P HA -0.201 nan 4.420 nan 0.000 0.220 299 P C 1.163 178.647 177.300 0.306 0.000 1.148 299 P CA 0.906 64.156 63.100 0.250 0.000 0.803 299 P CB 0.260 32.123 31.700 0.271 0.000 0.782 300 Y N 1.912 122.213 120.300 0.000 0.000 2.200 300 Y HA -0.090 4.461 4.550 0.002 0.000 0.290 300 Y C 2.875 178.741 175.900 -0.057 0.000 1.137 300 Y CA 1.156 59.063 58.100 -0.322 0.000 1.163 300 Y CB -0.873 37.316 38.460 -0.452 0.000 0.988 300 Y HN -0.221 nan 8.280 nan 0.000 0.518 301 R N -0.268 120.234 120.500 0.004 0.000 2.091 301 R HA -0.194 4.147 4.340 0.002 0.000 0.238 301 R C 2.180 178.466 176.300 -0.023 0.000 1.136 301 R CA 1.711 57.775 56.100 -0.061 0.000 0.959 301 R CB -0.647 29.663 30.300 0.016 0.000 0.856 301 R HN 0.419 nan 8.270 nan 0.000 0.437 302 L N 0.430 121.710 121.223 0.094 0.000 2.046 302 L HA -0.123 4.219 4.340 0.002 0.000 0.208 302 L C 1.999 178.982 176.870 0.189 0.000 1.077 302 L CA 1.695 56.630 54.840 0.158 0.000 0.747 302 L CB -0.759 41.432 42.059 0.221 0.000 0.896 302 L HN 0.265 nan 8.230 nan 0.000 0.432 303 F N -0.372 119.598 119.950 0.034 0.000 2.134 303 F HA -0.195 4.333 4.527 0.002 0.000 0.299 303 F C 1.986 177.734 175.800 -0.088 0.000 1.097 303 F CA 1.718 59.737 58.000 0.031 0.000 1.264 303 F CB -0.347 38.682 39.000 0.048 0.000 1.001 303 F HN 0.053 nan 8.300 nan 0.000 0.479 304 L N -0.532 120.463 121.223 -0.381 0.000 2.131 304 L HA -0.189 4.153 4.340 0.002 0.000 0.210 304 L C 2.355 178.999 176.870 -0.378 0.000 1.092 304 L CA 0.737 55.277 54.840 -0.499 0.000 0.759 304 L CB -0.811 40.985 42.059 -0.438 0.000 0.903 304 L HN 0.072 nan 8.230 nan 0.000 0.435 305 V N -0.722 119.012 119.914 -0.299 0.000 2.358 305 V HA -0.260 3.861 4.120 0.002 0.000 0.246 305 V C 2.211 178.059 176.094 -0.410 0.000 1.047 305 V CA 1.774 63.853 62.300 -0.369 0.000 1.035 305 V CB -0.522 30.986 31.823 -0.525 0.000 0.658 305 V HN 0.221 nan 8.190 nan 0.000 0.452 306 F N 0.906 120.666 119.950 -0.316 0.000 2.293 306 F HA -0.123 4.405 4.527 0.002 0.000 0.300 306 F C 2.270 177.892 175.800 -0.297 0.000 1.086 306 F CA 1.708 59.557 58.000 -0.251 0.000 1.375 306 F CB -0.584 38.280 39.000 -0.225 0.000 1.045 306 F HN 0.246 nan 8.300 nan 0.000 0.516 307 N N 0.237 118.728 118.700 -0.349 0.000 2.166 307 N HA -0.178 4.564 4.740 0.002 0.000 0.186 307 N C 1.721 177.110 175.510 -0.201 0.000 1.019 307 N CA 1.398 54.222 53.050 -0.376 0.000 0.856 307 N CB -0.077 38.069 38.487 -0.567 0.000 0.993 307 N HN 0.068 nan 8.380 nan 0.000 0.426 308 E N 0.244 120.324 120.200 -0.201 0.000 2.107 308 E HA -0.056 4.295 4.350 0.002 0.000 0.191 308 E C 2.099 178.646 176.600 -0.088 0.000 0.982 308 E CA 0.524 56.834 56.400 -0.151 0.000 0.809 308 E CB -0.290 29.308 29.700 -0.169 0.000 0.756 308 E HN 0.474 nan 8.360 nan 0.000 0.459 309 L N 0.274 121.472 121.223 -0.042 0.000 2.056 309 L HA -0.133 4.209 4.340 0.002 0.000 0.207 309 L C 2.484 179.474 176.870 0.200 0.000 1.078 309 L CA 0.726 55.650 54.840 0.140 0.000 0.749 309 L CB -0.449 41.694 42.059 0.141 0.000 0.901 309 L HN -0.026 nan 8.230 nan 0.000 0.433 310 V N -0.189 119.809 119.914 0.141 0.000 2.453 310 V HA -0.259 3.863 4.120 0.002 0.000 0.247 310 V C 2.129 178.252 176.094 0.049 0.000 1.048 310 V CA 1.915 64.293 62.300 0.129 0.000 1.049 310 V CB -0.379 31.481 31.823 0.062 0.000 0.672 310 V HN 0.456 nan 8.190 nan 0.000 0.457 311 D N 0.511 120.903 120.400 -0.013 0.000 2.144 311 D HA -0.139 4.503 4.640 0.002 0.000 0.199 311 D C 2.138 178.404 176.300 -0.055 0.000 0.984 311 D CA 1.417 55.392 54.000 -0.042 0.000 0.834 311 D CB -0.093 40.664 40.800 -0.073 0.000 0.955 311 D HN 0.352 nan 8.370 nan 0.000 0.465 312 A N 0.539 123.307 122.820 -0.087 0.000 1.892 312 A HA -0.261 4.060 4.320 0.002 0.000 0.218 312 A C 2.187 179.724 177.584 -0.077 0.000 1.188 312 A CA 2.006 53.932 52.037 -0.185 0.000 0.631 312 A CB -0.884 17.845 19.000 -0.452 0.000 0.822 312 A HN 0.472 nan 8.150 nan 0.000 0.447 313 E N -0.186 120.043 120.200 0.047 0.000 2.072 313 E HA -0.108 4.244 4.350 0.002 0.000 0.191 313 E C 2.123 178.747 176.600 0.041 0.000 0.985 313 E CA 1.031 57.487 56.400 0.093 0.000 0.801 313 E CB -0.291 29.504 29.700 0.158 0.000 0.750 313 E HN 0.517 nan 8.360 nan 0.000 0.452 314 A N 1.441 124.274 122.820 0.022 0.000 1.940 314 A HA -0.158 4.163 4.320 0.002 0.000 0.219 314 A C 2.121 179.698 177.584 -0.012 0.000 1.176 314 A CA 1.351 53.391 52.037 0.005 0.000 0.631 314 A CB -0.438 18.559 19.000 -0.005 0.000 0.814 314 A HN 0.201 nan 8.150 nan 0.000 0.446 315 R N -1.363 119.118 120.500 -0.031 0.000 2.307 315 R HA 0.143 4.484 4.340 0.002 0.000 0.199 315 R C 1.135 177.413 176.300 -0.037 0.000 1.000 315 R CA 0.537 56.611 56.100 -0.044 0.000 1.023 315 R CB -0.201 30.056 30.300 -0.071 0.000 0.908 315 R HN 0.726 nan 8.270 nan 0.000 0.473 316 G N 1.439 110.227 108.800 -0.021 0.000 2.182 316 G HA2 -0.237 3.725 3.960 0.002 0.000 0.248 316 G HA3 -0.237 3.725 3.960 0.002 0.000 0.248 316 G C 0.123 175.011 174.900 -0.020 0.000 1.042 316 G CA -0.053 45.043 45.100 -0.007 0.000 0.775 316 G HN 0.132 nan 8.290 nan 0.000 0.501 317 V N 1.314 121.198 119.914 -0.050 0.000 2.540 317 V HA 0.185 4.307 4.120 0.002 0.000 0.297 317 V C 0.987 177.076 176.094 -0.008 0.000 1.024 317 V CA 0.116 62.370 62.300 -0.076 0.000 1.105 317 V CB 0.925 32.621 31.823 -0.213 0.000 0.938 317 V HN 0.317 nan 8.190 nan 0.000 0.482 318 K N 3.212 123.614 120.400 0.002 0.000 2.118 318 K HA 0.422 4.743 4.320 0.002 0.000 0.264 318 K C 1.155 177.781 176.600 0.044 0.000 1.000 318 K CA 0.367 56.671 56.287 0.029 0.000 0.929 318 K CB 1.108 33.627 32.500 0.032 0.000 1.021 318 K HN 1.044 nan 8.250 nan 0.000 0.463 319 G N 1.761 110.578 108.800 0.028 0.000 2.283 319 G HA2 -0.282 3.679 3.960 0.002 0.000 0.280 319 G HA3 -0.282 3.679 3.960 0.002 0.000 0.280 319 G C -0.393 174.479 174.900 -0.046 0.000 1.029 319 G CA 0.134 45.255 45.100 0.035 0.000 0.840 319 G HN 0.453 nan 8.290 nan 0.000 0.505 320 F N 2.512 122.208 119.950 -0.423 0.000 2.313 320 F HA 0.562 5.090 4.527 0.002 0.000 0.369 320 F C 0.308 175.786 175.800 -0.537 0.000 1.109 320 F CA -1.736 56.069 58.000 -0.326 0.000 1.132 320 F CB 0.485 39.388 39.000 -0.161 0.000 1.291 320 F HN 0.236 nan 8.300 nan 0.000 0.496 321 H N 6.282 125.164 119.070 -0.313 0.000 2.511 321 H HA 0.220 4.777 4.556 0.002 0.000 0.228 321 H C -2.360 172.710 175.328 -0.429 0.000 1.424 321 H CA -1.432 54.408 56.048 -0.347 0.000 1.321 321 H CB 0.022 29.705 29.762 -0.132 0.000 1.720 321 H HN 0.440 nan 8.280 nan 0.000 0.512 322 P HA 0.092 nan 4.420 nan 0.000 0.266 322 P C -0.026 176.918 177.300 -0.593 0.000 1.195 322 P CA -0.157 62.589 63.100 -0.590 0.000 0.768 322 P CB 1.143 32.429 31.700 -0.691 0.000 0.838 323 A N 3.998 126.573 122.820 -0.409 0.000 2.478 323 A HA 0.304 4.626 4.320 0.002 0.000 0.327 323 A C 0.100 177.575 177.584 -0.183 0.000 1.431 323 A CA -0.560 51.326 52.037 -0.251 0.000 1.014 323 A CB -0.435 18.541 19.000 -0.039 0.000 1.143 323 A HN 0.547 nan 8.150 nan 0.000 0.532 324 H N 1.906 121.002 119.070 0.043 0.000 2.525 324 H HA 0.573 5.130 4.556 0.002 0.000 0.339 324 H C -0.107 175.332 175.328 0.185 0.000 1.109 324 H CA -0.142 56.016 56.048 0.184 0.000 1.352 324 H CB 1.397 31.383 29.762 0.372 0.000 1.461 324 H HN 0.754 nan 8.280 nan 0.000 0.533 325 M N 2.654 122.474 119.600 0.368 0.000 2.520 325 M HA 0.394 4.875 4.480 0.002 0.000 0.283 325 M C -1.545 174.850 176.300 0.158 0.000 1.237 325 M CA -0.703 54.694 55.300 0.162 0.000 0.885 325 M CB 2.336 34.920 32.600 -0.027 0.000 1.727 325 M HN 0.425 nan 8.290 nan 0.000 0.468 326 I N 2.381 122.996 120.570 0.074 0.000 2.365 326 I HA 0.275 4.446 4.170 0.002 0.000 0.291 326 I C -0.802 175.259 176.117 -0.094 0.000 1.004 326 I CA -0.146 61.209 61.300 0.092 0.000 1.311 326 I CB 1.145 39.196 38.000 0.085 0.000 1.401 326 I HN 0.529 nan 8.210 nan 0.000 0.491 327 D N 6.636 126.996 120.400 -0.067 0.000 2.378 327 D HA 0.335 4.976 4.640 0.002 0.000 0.265 327 D C -0.830 175.468 176.300 -0.002 0.000 1.229 327 D CA -0.223 53.735 54.000 -0.070 0.000 0.914 327 D CB 0.715 41.431 40.800 -0.140 0.000 1.140 327 D HN 0.480 nan 8.370 nan 0.000 0.516 328 Q N 0.362 120.144 119.800 -0.031 0.000 2.528 328 Q HA 0.639 4.980 4.340 0.002 0.000 0.289 328 Q C -1.126 174.688 176.000 -0.310 0.000 1.091 328 Q CA -1.155 54.571 55.803 -0.128 0.000 0.797 328 Q CB 2.357 31.038 28.738 -0.094 0.000 1.466 328 Q HN 0.201 nan 8.270 nan 0.000 0.436 329 S N -0.101 115.367 115.700 -0.386 0.000 2.561 329 S HA 0.434 4.905 4.470 0.002 0.000 0.303 329 S C -1.769 172.561 174.600 -0.450 0.000 1.110 329 S CA -0.575 57.424 58.200 -0.335 0.000 1.034 329 S CB 0.314 63.464 63.200 -0.082 0.000 1.010 329 S HN 0.580 nan 8.310 nan 0.000 0.482 330 H N 4.038 123.151 119.070 0.073 0.000 2.690 330 H HA 0.416 4.974 4.556 0.003 0.000 0.280 330 H C 0.452 175.831 175.328 0.085 0.000 1.138 330 H CA -0.801 55.287 56.048 0.067 0.000 1.241 330 H CB 0.587 30.375 29.762 0.044 0.000 1.394 330 H HN 0.482 nan 8.280 nan 0.000 0.489 331 N N 1.781 120.572 118.700 0.152 0.000 2.405 331 N HA -0.043 4.699 4.740 0.002 0.000 0.175 331 N C 0.947 176.567 175.510 0.183 0.000 1.051 331 N CA 0.609 53.758 53.050 0.165 0.000 0.899 331 N CB 0.964 39.546 38.487 0.159 0.000 1.000 331 N HN 0.486 nan 8.380 nan 0.000 0.451 332 V N -2.462 117.543 119.914 0.151 0.000 3.111 332 V HA 0.443 4.564 4.120 0.002 0.000 0.343 332 V C 0.059 176.211 176.094 0.096 0.000 1.417 332 V CA -0.268 62.100 62.300 0.114 0.000 1.142 332 V CB -0.206 31.667 31.823 0.084 0.000 1.114 332 V HN 0.149 nan 8.190 nan 0.000 0.520 333 T N -3.861 110.761 114.554 0.113 0.000 2.812 333 T HA 0.462 4.813 4.350 0.002 0.000 0.294 333 T C -1.238 173.511 174.700 0.081 0.000 1.159 333 T CA -0.326 61.825 62.100 0.086 0.000 1.008 333 T CB 2.109 71.022 68.868 0.075 0.000 1.289 333 T HN 0.160 nan 8.240 nan 0.000 0.514 334 D N 1.286 121.719 120.400 0.055 0.000 2.339 334 D HA 0.243 4.885 4.640 0.002 0.000 0.256 334 D C -1.536 174.733 176.300 -0.052 0.000 1.214 334 D CA -1.891 52.139 54.000 0.050 0.000 0.877 334 D CB 1.413 42.273 40.800 0.101 0.000 1.111 334 D HN 0.105 nan 8.370 nan 0.000 0.478 335 P HA -0.163 nan 4.420 nan 0.000 0.216 335 P C 1.636 178.719 177.300 -0.362 0.000 1.154 335 P CA 1.120 64.088 63.100 -0.219 0.000 0.865 335 P CB 0.242 31.933 31.700 -0.016 0.000 0.789 336 I N -0.663 119.757 120.570 -0.250 0.000 2.226 336 I HA -0.231 3.940 4.170 0.002 0.000 0.245 336 I C 2.243 178.076 176.117 -0.474 0.000 1.100 336 I CA 1.539 62.619 61.300 -0.367 0.000 1.374 336 I CB -0.674 37.072 38.000 -0.423 0.000 1.057 336 I HN 0.035 nan 8.210 nan 0.000 0.413 337 E N 0.414 120.345 120.200 -0.449 0.000 2.072 337 E HA -0.155 4.197 4.350 0.002 0.000 0.191 337 E C 2.362 178.825 176.600 -0.228 0.000 0.985 337 E CA 1.336 57.535 56.400 -0.336 0.000 0.801 337 E CB -0.066 29.536 29.700 -0.164 0.000 0.750 337 E HN 0.333 nan 8.360 nan 0.000 0.452 338 S N 1.005 116.557 115.700 -0.248 0.000 2.356 338 S HA -0.094 4.377 4.470 0.002 0.000 0.223 338 S C 2.028 176.499 174.600 -0.215 0.000 1.032 338 S CA 0.752 58.828 58.200 -0.206 0.000 1.005 338 S CB -0.152 62.905 63.200 -0.238 0.000 0.867 338 S HN 0.172 nan 8.310 nan 0.000 0.449 339 L N 0.902 121.917 121.223 -0.347 0.000 2.083 339 L HA -0.107 4.234 4.340 0.002 0.000 0.209 339 L C 2.139 178.929 176.870 -0.134 0.000 1.083 339 L CA 1.005 55.723 54.840 -0.204 0.000 0.752 339 L CB -0.517 41.406 42.059 -0.227 0.000 0.899 339 L HN 0.323 nan 8.230 nan 0.000 0.433 340 I N -0.089 120.378 120.570 -0.172 0.000 2.142 340 I HA -0.298 3.873 4.170 0.002 0.000 0.240 340 I C 2.037 178.107 176.117 -0.080 0.000 1.078 340 I CA 1.318 62.540 61.300 -0.131 0.000 1.343 340 I CB -0.329 37.567 38.000 -0.172 0.000 1.046 340 I HN 0.325 nan 8.210 nan 0.000 0.405 341 N N 0.286 118.942 118.700 -0.074 0.000 2.396 341 N HA -0.085 4.657 4.740 0.002 0.000 0.180 341 N C 1.931 177.429 175.510 -0.019 0.000 1.028 341 N CA 0.885 53.912 53.050 -0.039 0.000 0.893 341 N CB -0.124 38.347 38.487 -0.027 0.000 0.967 341 N HN 0.177 nan 8.380 nan 0.000 0.440 342 S N 0.390 116.083 115.700 -0.011 0.000 2.371 342 S HA 0.020 4.492 4.470 0.002 0.000 0.224 342 S C 2.053 176.653 174.600 -0.001 0.000 1.029 342 S CA 0.918 59.131 58.200 0.021 0.000 0.978 342 S CB -0.234 63.004 63.200 0.065 0.000 0.833 342 S HN 0.472 nan 8.310 nan 0.000 0.466 343 A N 2.260 125.075 122.820 -0.009 0.000 1.933 343 A HA -0.160 4.162 4.320 0.002 0.000 0.218 343 A C 1.842 179.414 177.584 -0.019 0.000 1.175 343 A CA 1.639 53.674 52.037 -0.003 0.000 0.628 343 A CB -0.845 18.157 19.000 0.003 0.000 0.814 343 A HN 0.620 nan 8.150 nan 0.000 0.444 344 N N -0.904 117.779 118.700 -0.027 0.000 2.084 344 N HA -0.187 4.555 4.740 0.002 0.000 0.190 344 N C 1.840 177.313 175.510 -0.062 0.000 1.030 344 N CA 1.299 54.327 53.050 -0.036 0.000 0.849 344 N CB -0.144 38.324 38.487 -0.031 0.000 1.012 344 N HN 0.531 nan 8.380 nan 0.000 0.423 345 E N 1.311 121.480 120.200 -0.051 0.000 2.110 345 E HA -0.069 4.282 4.350 0.002 0.000 0.193 345 E C 1.724 178.250 176.600 -0.123 0.000 0.988 345 E CA 0.846 57.214 56.400 -0.054 0.000 0.804 345 E CB -0.068 29.629 29.700 -0.005 0.000 0.745 345 E HN 0.352 nan 8.360 nan 0.000 0.458 346 I N -0.162 120.309 120.570 -0.164 0.000 2.252 346 I HA -0.223 3.949 4.170 0.002 0.000 0.245 346 I C 2.479 178.282 176.117 -0.523 0.000 1.102 346 I CA 0.985 62.087 61.300 -0.329 0.000 1.385 346 I CB -0.203 37.605 38.000 -0.319 0.000 1.064 346 I HN 0.037 nan 8.210 nan 0.000 0.414 347 R N 0.173 120.490 120.500 -0.304 0.000 2.115 347 R HA -0.121 4.221 4.340 0.002 0.000 0.230 347 R C 2.420 178.538 176.300 -0.303 0.000 1.111 347 R CA 0.841 56.754 56.100 -0.311 0.000 0.976 347 R CB -0.227 30.023 30.300 -0.084 0.000 0.870 347 R HN 0.309 nan 8.270 nan 0.000 0.445 348 R N 0.545 120.906 120.500 -0.231 0.000 2.073 348 R HA -0.114 4.227 4.340 0.002 0.000 0.234 348 R C 2.109 178.288 176.300 -0.201 0.000 1.134 348 R CA 1.604 57.600 56.100 -0.174 0.000 0.952 348 R CB -0.216 30.018 30.300 -0.109 0.000 0.850 348 R HN 0.183 nan 8.270 nan 0.000 0.433 349 A N 0.090 122.756 122.820 -0.257 0.000 1.902 349 A HA -0.225 4.097 4.320 0.002 0.000 0.217 349 A C 2.018 179.330 177.584 -0.454 0.000 1.181 349 A CA 1.387 53.319 52.037 -0.175 0.000 0.623 349 A CB -0.899 18.040 19.000 -0.102 0.000 0.818 349 A HN 0.625 nan 8.150 nan 0.000 0.443 350 Y N 0.788 120.344 120.300 -1.240 0.000 2.145 350 Y HA -0.111 4.441 4.550 0.002 0.000 0.286 350 Y C 2.636 178.231 175.900 -0.508 0.000 1.145 350 Y CA 1.262 58.632 58.100 -1.217 0.000 1.148 350 Y CB -0.779 36.670 38.460 -1.686 0.000 0.981 350 Y HN 0.299 nan 8.280 nan 0.000 0.507 351 A N 0.229 122.731 122.820 -0.529 0.000 1.908 351 A HA -0.274 4.047 4.320 0.002 0.000 0.218 351 A C 2.146 179.574 177.584 -0.259 0.000 1.181 351 A CA 2.065 53.852 52.037 -0.416 0.000 0.627 351 A CB -0.858 18.005 19.000 -0.227 0.000 0.818 351 A HN 0.681 nan 8.150 nan 0.000 0.445 352 Q N -0.833 118.898 119.800 -0.115 0.000 2.124 352 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 352 Q C 2.353 178.506 176.000 0.255 0.000 0.977 352 Q CA 1.311 57.157 55.803 0.071 0.000 0.850 352 Q CB -0.371 28.448 28.738 0.134 0.000 0.901 352 Q HN 0.702 nan 8.270 nan 0.000 0.429 353 A N 0.566 123.469 122.820 0.137 0.000 1.969 353 A HA -0.128 4.193 4.320 0.002 0.000 0.218 353 A C 1.948 179.482 177.584 -0.083 0.000 1.169 353 A CA 0.942 52.975 52.037 -0.006 0.000 0.635 353 A CB -0.499 18.414 19.000 -0.144 0.000 0.810 353 A HN 0.306 nan 8.150 nan 0.000 0.445 354 L N -0.615 120.470 121.223 -0.230 0.000 2.275 354 L HA -0.070 4.271 4.340 0.002 0.000 0.215 354 L C 2.039 178.846 176.870 -0.105 0.000 1.119 354 L CA 0.507 55.212 54.840 -0.225 0.000 0.790 354 L CB -0.349 41.483 42.059 -0.379 0.000 0.919 354 L HN 0.371 nan 8.230 nan 0.000 0.443 355 L N -0.840 120.348 121.223 -0.058 0.000 2.395 355 L HA 0.017 4.358 4.340 0.002 0.000 0.218 355 L C 0.831 177.715 176.870 0.024 0.000 1.130 355 L CA -0.225 54.602 54.840 -0.023 0.000 0.826 355 L CB -0.166 41.879 42.059 -0.024 0.000 0.941 355 L HN -0.040 nan 8.230 nan 0.000 0.451 356 V N 1.403 121.356 119.914 0.065 0.000 2.557 356 V HA -0.133 3.988 4.120 0.002 0.000 0.301 356 V C 0.527 176.647 176.094 0.045 0.000 1.026 356 V CA 0.237 62.590 62.300 0.089 0.000 1.137 356 V CB 0.520 32.405 31.823 0.104 0.000 0.917 356 V HN 0.158 nan 8.190 nan 0.000 0.484 357 D N 5.689 126.119 120.400 0.051 0.000 2.435 357 D HA 0.079 4.720 4.640 0.002 0.000 0.230 357 D C 1.342 177.657 176.300 0.026 0.000 1.215 357 D CA -0.321 53.696 54.000 0.029 0.000 0.947 357 D CB 0.515 41.336 40.800 0.035 0.000 1.048 357 D HN 0.361 nan 8.370 nan 0.000 0.512 358 R N 2.835 123.340 120.500 0.009 0.000 2.096 358 R HA -0.131 4.211 4.340 0.002 0.000 0.235 358 R C 1.784 178.074 176.300 -0.016 0.000 1.127 358 R CA 1.164 57.264 56.100 0.001 0.000 0.968 358 R CB -0.794 29.501 30.300 -0.007 0.000 0.861 358 R HN 0.476 nan 8.270 nan 0.000 0.440 359 A N 1.315 124.118 122.820 -0.028 0.000 1.877 359 A HA -0.042 4.279 4.320 0.002 0.000 0.216 359 A C 2.437 179.964 177.584 -0.094 0.000 1.186 359 A CA 1.815 53.820 52.037 -0.053 0.000 0.620 359 A CB -0.633 18.336 19.000 -0.050 0.000 0.822 359 A HN 0.337 nan 8.150 nan 0.000 0.443 360 A N -0.567 122.199 122.820 -0.091 0.000 1.902 360 A HA -0.037 4.284 4.320 0.002 0.000 0.217 360 A C 2.148 179.633 177.584 -0.165 0.000 1.181 360 A CA 1.761 53.687 52.037 -0.184 0.000 0.623 360 A CB -0.658 18.316 19.000 -0.043 0.000 0.818 360 A HN 0.678 nan 8.150 nan 0.000 0.443 361 L N 0.919 122.154 121.223 0.020 0.000 2.017 361 L HA -0.164 4.177 4.340 0.002 0.000 0.208 361 L C 2.788 179.685 176.870 0.044 0.000 1.073 361 L CA 2.922 57.825 54.840 0.104 0.000 0.745 361 L CB -0.712 41.398 42.059 0.085 0.000 0.894 361 L HN 0.514 nan 8.230 nan 0.000 0.432 362 S N -1.189 114.502 115.700 -0.015 0.000 2.399 362 S HA -0.073 4.399 4.470 0.002 0.000 0.231 362 S C 2.103 176.674 174.600 -0.049 0.000 1.022 362 S CA 0.742 58.928 58.200 -0.023 0.000 0.983 362 S CB -1.495 61.685 63.200 -0.034 0.000 0.803 362 S HN 0.503 nan 8.310 nan 0.000 0.480 363 G N 0.351 109.072 108.800 -0.133 0.000 2.421 363 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 363 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 363 G C 1.172 175.993 174.900 -0.132 0.000 1.171 363 G CA 0.828 45.812 45.100 -0.194 0.000 0.775 363 G HN 0.582 nan 8.290 nan 0.000 0.543 364 Y N 0.954 121.254 120.300 0.000 0.000 2.373 364 Y HA -0.002 4.550 4.550 0.002 0.000 0.293 364 Y C 3.072 178.972 175.900 0.001 0.000 1.129 364 Y CA 0.952 59.053 58.100 0.002 0.000 1.226 364 Y CB -0.381 38.083 38.460 0.006 0.000 1.000 364 Y HN 0.296 nan 8.280 nan 0.000 0.549 365 Q N -0.353 119.528 119.800 0.135 0.000 2.083 365 Q HA -0.203 4.138 4.340 0.002 0.000 0.198 365 Q C 2.064 178.092 176.000 0.047 0.000 0.969 365 Q CA 1.484 57.333 55.803 0.075 0.000 0.838 365 Q CB -0.115 28.650 28.738 0.044 0.000 0.900 365 Q HN 0.347 nan 8.270 nan 0.000 0.436 366 E N 1.704 121.922 120.200 0.029 0.000 2.110 366 E HA -0.190 4.161 4.350 0.002 0.000 0.193 366 E C 0.808 177.422 176.600 0.024 0.000 0.988 366 E CA 1.694 58.102 56.400 0.013 0.000 0.804 366 E CB -0.006 29.690 29.700 -0.007 0.000 0.745 366 E HN 0.458 nan 8.360 nan 0.000 0.458 367 D N -1.281 119.145 120.400 0.043 0.000 2.325 367 D HA 0.018 4.659 4.640 0.002 0.000 0.225 367 D C -0.537 175.798 176.300 0.059 0.000 1.096 367 D CA 0.023 54.053 54.000 0.050 0.000 0.844 367 D CB -0.880 39.957 40.800 0.062 0.000 0.925 367 D HN 0.219 nan 8.370 nan 0.000 0.513 368 N N 0.356 119.091 118.700 0.058 0.000 2.725 368 N HA -0.199 4.543 4.740 0.002 0.000 0.251 368 N C -1.088 174.451 175.510 0.048 0.000 1.031 368 N CA 0.785 53.863 53.050 0.047 0.000 0.720 368 N CB -0.857 37.647 38.487 0.029 0.000 0.930 368 N HN 0.265 nan 8.380 nan 0.000 0.543 369 D N -0.057 120.390 120.400 0.079 0.000 2.564 369 D HA 0.458 5.099 4.640 0.002 0.000 0.226 369 D C 1.084 177.376 176.300 -0.013 0.000 1.149 369 D CA 0.224 54.248 54.000 0.040 0.000 0.994 369 D CB 0.165 41.025 40.800 0.100 0.000 1.029 369 D HN 0.377 nan 8.370 nan 0.000 0.517 370 A N 3.459 126.272 122.820 -0.011 0.000 1.908 370 A HA -0.188 4.133 4.320 0.002 0.000 0.218 370 A C 2.092 179.644 177.584 -0.053 0.000 1.181 370 A CA 1.053 53.080 52.037 -0.017 0.000 0.627 370 A CB -0.524 18.471 19.000 -0.008 0.000 0.818 370 A HN 0.604 nan 8.150 nan 0.000 0.445 371 L N -1.431 119.745 121.223 -0.077 0.000 2.017 371 L HA -0.166 4.175 4.340 0.002 0.000 0.208 371 L C 2.439 179.204 176.870 -0.174 0.000 1.073 371 L CA 1.720 56.501 54.840 -0.099 0.000 0.745 371 L CB -0.195 41.811 42.059 -0.088 0.000 0.894 371 L HN 0.282 nan 8.230 nan 0.000 0.432 372 M N -0.758 118.649 119.600 -0.322 0.000 2.319 372 M HA -0.034 4.447 4.480 0.002 0.000 0.265 372 M C 2.361 178.346 176.300 -0.525 0.000 1.068 372 M CA 1.369 56.298 55.300 -0.619 0.000 1.118 372 M CB -1.340 30.477 32.600 -1.306 0.000 1.395 372 M HN 0.453 nan 8.290 nan 0.000 0.435 373 A N -0.687 121.980 122.820 -0.254 0.000 1.873 373 A HA -0.139 4.182 4.320 0.002 0.000 0.215 373 A C 2.374 179.972 177.584 0.024 0.000 1.186 373 A CA 2.268 54.310 52.037 0.008 0.000 0.616 373 A CB -1.090 17.951 19.000 0.069 0.000 0.823 373 A HN 0.412 nan 8.150 nan 0.000 0.442 374 T N -0.968 113.585 114.554 -0.003 0.000 2.867 374 T HA -0.078 4.273 4.350 0.002 0.000 0.268 374 T C 1.809 176.533 174.700 0.041 0.000 1.057 374 T CA 1.462 63.589 62.100 0.045 0.000 1.136 374 T CB -0.263 68.626 68.868 0.036 0.000 0.874 374 T HN 0.399 nan 8.240 nan 0.000 0.466 375 E N 0.548 120.732 120.200 -0.025 0.000 2.204 375 E HA -0.033 4.318 4.350 0.002 0.000 0.194 375 E C 2.305 178.914 176.600 0.016 0.000 0.989 375 E CA 0.862 57.246 56.400 -0.026 0.000 0.824 375 E CB -0.455 29.198 29.700 -0.079 0.000 0.756 375 E HN 0.471 nan 8.360 nan 0.000 0.477 376 T N 1.462 116.041 114.554 0.042 0.000 2.777 376 T HA -0.037 4.314 4.350 0.002 0.000 0.266 376 T C 2.058 176.842 174.700 0.139 0.000 1.040 376 T CA 0.605 62.772 62.100 0.112 0.000 1.141 376 T CB -0.074 68.912 68.868 0.196 0.000 0.868 376 T HN 0.110 nan 8.240 nan 0.000 0.444 377 L N 0.412 121.740 121.223 0.176 0.000 2.056 377 L HA -0.050 4.292 4.340 0.002 0.000 0.207 377 L C 2.741 179.756 176.870 0.241 0.000 1.078 377 L CA 0.983 56.003 54.840 0.300 0.000 0.749 377 L CB -0.411 41.872 42.059 0.373 0.000 0.901 377 L HN 0.073 nan 8.230 nan 0.000 0.433 378 K N 0.454 120.943 120.400 0.149 0.000 2.147 378 K HA -0.122 4.200 4.320 0.002 0.000 0.205 378 K C 2.118 178.722 176.600 0.006 0.000 1.049 378 K CA 1.145 57.466 56.287 0.058 0.000 0.936 378 K CB -0.263 32.235 32.500 -0.003 0.000 0.722 378 K HN 0.332 nan 8.250 nan 0.000 0.446 379 R N 0.174 120.684 120.500 0.017 0.000 2.120 379 R HA -0.078 4.263 4.340 0.002 0.000 0.234 379 R C 2.265 178.547 176.300 -0.030 0.000 1.123 379 R CA 1.280 57.374 56.100 -0.011 0.000 0.975 379 R CB -0.260 30.046 30.300 0.011 0.000 0.866 379 R HN 0.153 nan 8.270 nan 0.000 0.446 380 A N 0.268 123.094 122.820 0.009 0.000 1.855 380 A HA -0.168 4.153 4.320 0.002 0.000 0.213 380 A C 1.946 179.448 177.584 -0.137 0.000 1.195 380 A CA 0.814 52.850 52.037 -0.001 0.000 0.610 380 A CB -0.705 18.387 19.000 0.154 0.000 0.837 380 A HN 0.398 nan 8.150 nan 0.000 0.444 381 Y N 0.895 120.915 120.300 -0.466 0.000 2.224 381 Y HA -0.161 4.391 4.550 0.002 0.000 0.289 381 Y C 2.297 177.979 175.900 -0.364 0.000 1.146 381 Y CA 1.876 59.550 58.100 -0.709 0.000 1.182 381 Y CB -0.214 37.663 38.460 -0.971 0.000 0.983 381 Y HN 0.233 nan 8.280 nan 0.000 0.524 382 R N -0.350 119.929 120.500 -0.368 0.000 2.280 382 R HA 0.003 4.344 4.340 0.002 0.000 0.207 382 R C 0.315 176.434 176.300 -0.302 0.000 1.043 382 R CA 0.836 56.717 56.100 -0.365 0.000 1.006 382 R CB -0.417 29.766 30.300 -0.195 0.000 0.885 382 R HN 0.147 nan 8.270 nan 0.000 0.467 383 T N 1.587 115.988 114.554 -0.256 0.000 2.799 383 T HA -0.020 4.331 4.350 0.002 0.000 0.296 383 T C -0.247 174.327 174.700 -0.210 0.000 0.947 383 T CA -0.162 61.823 62.100 -0.193 0.000 1.141 383 T CB 0.948 69.730 68.868 -0.145 0.000 0.891 383 T HN 0.002 nan 8.240 nan 0.000 0.533 384 D N 3.338 123.634 120.400 -0.174 0.000 2.344 384 D HA 0.093 4.734 4.640 0.002 0.000 0.253 384 D C 1.080 177.305 176.300 -0.124 0.000 1.255 384 D CA -0.673 53.234 54.000 -0.155 0.000 0.894 384 D CB 0.456 41.181 40.800 -0.125 0.000 1.067 384 D HN 0.336 nan 8.370 nan 0.000 0.492 385 V N 1.635 121.475 119.914 -0.124 0.000 3.577 385 V HA 0.154 4.275 4.120 0.002 0.000 0.294 385 V C 1.666 177.723 176.094 -0.061 0.000 1.317 385 V CA -0.015 62.226 62.300 -0.097 0.000 1.169 385 V CB 0.013 31.771 31.823 -0.110 0.000 1.011 385 V HN 0.310 nan 8.190 nan 0.000 0.426 386 E N 2.645 122.810 120.200 -0.057 0.000 2.097 386 E HA -0.117 4.234 4.350 0.002 0.000 0.196 386 E C -0.182 176.423 176.600 0.009 0.000 1.000 386 E CA 2.354 58.736 56.400 -0.031 0.000 0.804 386 E CB -1.447 28.232 29.700 -0.035 0.000 0.740 386 E HN 0.507 nan 8.360 nan 0.000 0.454 387 P HA -0.115 nan 4.420 nan 0.000 0.216 387 P C 1.244 178.676 177.300 0.220 0.000 1.150 387 P CA 1.319 64.493 63.100 0.124 0.000 0.837 387 P CB -0.037 31.737 31.700 0.123 0.000 0.786 388 I N -1.469 119.192 120.570 0.152 0.000 2.252 388 I HA -0.204 3.967 4.170 0.002 0.000 0.245 388 I C 2.234 178.409 176.117 0.096 0.000 1.102 388 I CA 1.256 62.666 61.300 0.183 0.000 1.385 388 I CB -0.623 37.410 38.000 0.056 0.000 1.064 388 I HN -0.102 nan 8.210 nan 0.000 0.414 389 L N 0.545 121.791 121.223 0.037 0.000 2.046 389 L HA -0.187 4.155 4.340 0.002 0.000 0.208 389 L C 2.894 179.773 176.870 0.015 0.000 1.077 389 L CA 1.425 56.273 54.840 0.014 0.000 0.747 389 L CB -0.914 41.137 42.059 -0.013 0.000 0.896 389 L HN 0.235 nan 8.230 nan 0.000 0.432 390 A N 0.122 122.952 122.820 0.016 0.000 1.873 390 A HA -0.238 4.084 4.320 0.002 0.000 0.215 390 A C 2.212 179.781 177.584 -0.024 0.000 1.186 390 A CA 1.834 53.870 52.037 -0.001 0.000 0.616 390 A CB -0.457 18.545 19.000 0.002 0.000 0.823 390 A HN 0.375 nan 8.150 nan 0.000 0.442 391 E N 0.372 120.550 120.200 -0.037 0.000 2.106 391 E HA -0.035 4.316 4.350 0.002 0.000 0.192 391 E C 1.964 178.511 176.600 -0.087 0.000 0.984 391 E CA 1.485 57.798 56.400 -0.145 0.000 0.806 391 E CB -0.487 28.982 29.700 -0.385 0.000 0.750 391 E HN 0.452 nan 8.360 nan 0.000 0.458 392 A N 0.850 123.660 122.820 -0.017 0.000 1.902 392 A HA -0.195 4.126 4.320 0.002 0.000 0.217 392 A C 2.243 179.830 177.584 0.005 0.000 1.181 392 A CA 1.714 53.755 52.037 0.007 0.000 0.623 392 A CB -0.470 18.551 19.000 0.035 0.000 0.818 392 A HN 0.216 nan 8.150 nan 0.000 0.443 393 R N -1.149 119.353 120.500 0.002 0.000 2.066 393 R HA -0.093 4.249 4.340 0.002 0.000 0.232 393 R C 2.552 178.844 176.300 -0.013 0.000 1.131 393 R CA 1.414 57.517 56.100 0.004 0.000 0.955 393 R CB -0.354 29.946 30.300 0.001 0.000 0.851 393 R HN 0.541 nan 8.270 nan 0.000 0.432 394 R N 1.151 121.631 120.500 -0.034 0.000 2.091 394 R HA -0.130 4.212 4.340 0.002 0.000 0.238 394 R C 2.025 178.297 176.300 -0.046 0.000 1.136 394 R CA 1.572 57.643 56.100 -0.048 0.000 0.959 394 R CB -0.009 30.248 30.300 -0.072 0.000 0.856 394 R HN 0.163 nan 8.270 nan 0.000 0.437 395 R N -0.749 119.723 120.500 -0.047 0.000 2.236 395 R HA -0.022 4.320 4.340 0.002 0.000 0.208 395 R C 1.327 177.623 176.300 -0.008 0.000 1.036 395 R CA 1.476 57.554 56.100 -0.036 0.000 1.001 395 R CB 0.216 30.491 30.300 -0.042 0.000 0.896 395 R HN 0.349 nan 8.270 nan 0.000 0.464 396 T N -4.025 110.532 114.554 0.005 0.000 3.129 396 T HA 0.306 4.657 4.350 0.002 0.000 0.267 396 T C 1.136 175.849 174.700 0.023 0.000 1.018 396 T CA 0.246 62.363 62.100 0.028 0.000 0.903 396 T CB 1.235 70.138 68.868 0.059 0.000 1.067 396 T HN 0.294 nan 8.240 nan 0.000 0.549 397 G N 0.218 109.017 108.800 -0.000 0.000 2.176 397 G HA2 -0.042 3.919 3.960 0.002 0.000 0.232 397 G HA3 -0.042 3.919 3.960 0.002 0.000 0.232 397 G C 0.485 175.374 174.900 -0.018 0.000 0.986 397 G CA -0.255 44.837 45.100 -0.014 0.000 0.643 397 G HN 0.974 nan 8.290 nan 0.000 0.522 398 G N -0.279 108.517 108.800 -0.007 0.000 2.510 398 G HA2 0.805 4.766 3.960 0.002 0.000 0.280 398 G HA3 0.805 4.766 3.960 0.002 0.000 0.280 398 G C 0.209 175.097 174.900 -0.019 0.000 1.386 398 G CA 0.265 45.361 45.100 -0.007 0.000 1.047 398 G HN 1.528 nan 8.290 nan 0.000 0.527 399 A N -1.467 121.345 122.820 -0.014 0.000 2.324 399 A HA 0.575 4.897 4.320 0.002 0.000 0.330 399 A C 1.095 178.671 177.584 -0.014 0.000 1.165 399 A CA -0.508 51.520 52.037 -0.015 0.000 0.813 399 A CB 1.742 20.738 19.000 -0.006 0.000 1.197 399 A HN 0.660 nan 8.150 nan 0.000 0.484 400 V N 1.145 121.048 119.914 -0.018 0.000 2.332 400 V HA -0.109 4.012 4.120 0.002 0.000 0.248 400 V C 0.789 176.877 176.094 -0.010 0.000 1.055 400 V CA 2.417 64.707 62.300 -0.018 0.000 1.038 400 V CB -0.290 31.520 31.823 -0.022 0.000 0.651 400 V HN 0.881 nan 8.190 nan 0.000 0.450 401 D N -1.500 118.897 120.400 -0.005 0.000 2.408 401 D HA 0.243 4.885 4.640 0.002 0.000 0.261 401 D C -1.981 174.325 176.300 0.009 0.000 1.190 401 D CA -2.024 51.976 54.000 0.001 0.000 0.910 401 D CB 1.987 42.789 40.800 0.003 0.000 1.097 401 D HN 0.049 nan 8.370 nan 0.000 0.522 402 P HA -0.179 nan 4.420 nan 0.000 0.214 402 P C 1.659 178.984 177.300 0.041 0.000 1.169 402 P CA 0.744 63.849 63.100 0.008 0.000 0.908 402 P CB 0.482 32.170 31.700 -0.020 0.000 0.791 403 V N -0.220 119.712 119.914 0.031 0.000 2.407 403 V HA -0.247 3.874 4.120 0.002 0.000 0.248 403 V C 2.451 178.620 176.094 0.124 0.000 1.055 403 V CA 2.164 64.511 62.300 0.078 0.000 1.049 403 V CB -1.769 30.076 31.823 0.038 0.000 0.662 403 V HN 0.107 nan 8.190 nan 0.000 0.455 404 A N -0.185 122.676 122.820 0.069 0.000 1.902 404 A HA -0.227 4.095 4.320 0.002 0.000 0.217 404 A C 2.411 180.027 177.584 0.054 0.000 1.181 404 A CA 2.548 54.616 52.037 0.053 0.000 0.623 404 A CB -0.969 18.047 19.000 0.027 0.000 0.818 404 A HN 0.495 nan 8.150 nan 0.000 0.443 405 T N -1.597 112.991 114.554 0.056 0.000 2.777 405 T HA -0.147 4.204 4.350 0.002 0.000 0.266 405 T C 1.789 176.532 174.700 0.072 0.000 1.040 405 T CA 1.577 63.704 62.100 0.045 0.000 1.141 405 T CB -0.433 68.454 68.868 0.033 0.000 0.868 405 T HN 0.575 nan 8.240 nan 0.000 0.444 406 Y N 2.343 122.634 120.300 -0.014 0.000 2.128 406 Y HA -0.162 4.390 4.550 0.002 0.000 0.284 406 Y C 2.423 178.339 175.900 0.027 0.000 1.154 406 Y CA 1.353 59.449 58.100 -0.008 0.000 1.149 406 Y CB -0.190 38.256 38.460 -0.024 0.000 0.976 406 Y HN 0.015 nan 8.280 nan 0.000 0.505 407 R N -0.186 120.311 120.500 -0.005 0.000 2.115 407 R HA -0.052 4.289 4.340 0.002 0.000 0.230 407 R C 2.433 178.678 176.300 -0.092 0.000 1.111 407 R CA 0.944 56.989 56.100 -0.092 0.000 0.976 407 R CB -0.522 29.797 30.300 0.032 0.000 0.870 407 R HN 0.433 nan 8.270 nan 0.000 0.445 408 A N 1.062 123.856 122.820 -0.044 0.000 2.066 408 A HA -0.128 4.194 4.320 0.002 0.000 0.218 408 A C 2.185 179.741 177.584 -0.047 0.000 1.157 408 A CA 1.545 53.561 52.037 -0.034 0.000 0.670 408 A CB -0.307 18.685 19.000 -0.014 0.000 0.804 408 A HN 0.403 nan 8.150 nan 0.000 0.453 409 S N -1.474 114.186 115.700 -0.067 0.000 2.406 409 S HA 0.284 4.756 4.470 0.002 0.000 0.228 409 S C 1.594 176.161 174.600 -0.055 0.000 1.020 409 S CA 1.271 59.444 58.200 -0.045 0.000 0.965 409 S CB -0.640 62.546 63.200 -0.024 0.000 0.798 409 S HN 1.919 nan 8.310 nan 0.000 0.488 410 G N 0.251 108.979 108.800 -0.121 0.000 2.147 410 G HA2 -0.358 3.603 3.960 0.002 0.000 0.244 410 G HA3 -0.358 3.603 3.960 0.002 0.000 0.244 410 G C 0.208 175.050 174.900 -0.097 0.000 1.005 410 G CA 0.424 45.459 45.100 -0.109 0.000 0.713 410 G HN 0.590 nan 8.290 nan 0.000 0.515 411 Y N 0.908 121.046 120.300 -0.269 0.000 2.128 411 Y HA -0.185 4.366 4.550 0.002 0.000 0.284 411 Y C 2.794 178.630 175.900 -0.108 0.000 1.154 411 Y CA 2.819 60.816 58.100 -0.171 0.000 1.149 411 Y CB -0.174 38.191 38.460 -0.158 0.000 0.976 411 Y HN 0.339 nan 8.280 nan 0.000 0.505 412 R N 0.961 121.413 120.500 -0.080 0.000 2.083 412 R HA -0.173 4.169 4.340 0.002 0.000 0.237 412 R C 2.289 178.534 176.300 -0.092 0.000 1.137 412 R CA 1.961 58.050 56.100 -0.019 0.000 0.951 412 R CB -1.312 29.026 30.300 0.063 0.000 0.851 412 R HN 0.418 nan 8.270 nan 0.000 0.434 413 A N 0.745 123.510 122.820 -0.091 0.000 1.972 413 A HA -0.160 4.162 4.320 0.002 0.000 0.219 413 A C 2.277 179.800 177.584 -0.103 0.000 1.169 413 A CA 1.591 53.584 52.037 -0.074 0.000 0.635 413 A CB -0.647 18.318 19.000 -0.058 0.000 0.810 413 A HN 0.455 nan 8.150 nan 0.000 0.446 414 R N 0.266 120.673 120.500 -0.155 0.000 2.070 414 R HA -0.135 4.207 4.340 0.002 0.000 0.232 414 R C 2.072 178.250 176.300 -0.203 0.000 1.138 414 R CA 2.459 58.455 56.100 -0.174 0.000 0.936 414 R CB -0.669 29.505 30.300 -0.210 0.000 0.839 414 R HN 0.506 nan 8.270 nan 0.000 0.429 415 V N -1.328 118.388 119.914 -0.330 0.000 2.759 415 V HA 0.032 4.153 4.120 0.002 0.000 0.256 415 V C 2.308 178.330 176.094 -0.120 0.000 1.080 415 V CA 1.533 63.681 62.300 -0.254 0.000 1.101 415 V CB -0.935 30.680 31.823 -0.346 0.000 0.698 415 V HN 0.409 nan 8.190 nan 0.000 0.477 416 A N 0.609 123.370 122.820 -0.098 0.000 2.019 416 A HA 0.182 4.503 4.320 0.002 0.000 0.219 416 A C 2.393 179.956 177.584 -0.035 0.000 1.164 416 A CA 1.969 53.980 52.037 -0.044 0.000 0.644 416 A CB -0.721 18.261 19.000 -0.029 0.000 0.805 416 A HN 0.926 nan 8.150 nan 0.000 0.449 417 A N -0.248 122.542 122.820 -0.049 0.000 2.021 417 A HA 0.030 4.352 4.320 0.002 0.000 0.216 417 A C 1.791 179.357 177.584 -0.030 0.000 1.163 417 A CA 1.091 53.108 52.037 -0.034 0.000 0.676 417 A CB -0.237 18.741 19.000 -0.037 0.000 0.818 417 A HN 0.598 nan 8.150 nan 0.000 0.453 418 E N -0.228 119.947 120.200 -0.041 0.000 2.299 418 E HA 0.004 4.355 4.350 0.002 0.000 0.193 418 E C 0.369 176.962 176.600 -0.013 0.000 0.998 418 E CA 0.231 56.614 56.400 -0.028 0.000 0.851 418 E CB 0.114 29.790 29.700 -0.039 0.000 0.795 418 E HN 0.471 nan 8.360 nan 0.000 0.492 419 R N 1.596 122.088 120.500 -0.013 0.000 2.668 419 R HA 0.320 4.661 4.340 0.002 0.000 0.279 419 R C -2.317 173.987 176.300 0.006 0.000 0.976 419 R CA -1.985 54.117 56.100 0.004 0.000 0.978 419 R CB 0.695 31.001 30.300 0.009 0.000 1.133 419 R HN -0.034 nan 8.270 nan 0.000 0.484 420 P HA 0.159 nan 4.420 nan 0.000 0.274 420 P C -0.927 176.383 177.300 0.017 0.000 1.256 420 P CA -0.315 62.794 63.100 0.014 0.000 0.795 420 P CB 0.867 32.578 31.700 0.017 0.000 1.038 421 A N 0.000 122.830 122.820 0.017 0.000 2.254 421 A HA 0.000 4.321 4.320 0.002 0.000 0.244 421 A CA 0.000 52.050 52.037 0.021 0.000 0.836 421 A CB 0.000 19.012 19.000 0.021 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486