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 2xrx_1_S DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.459 175.510 -0.085 0.000 1.280 18 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 18 N CB 0.000 38.491 38.487 0.006 0.000 1.341 19 W N 2.571 123.863 121.300 -0.013 0.000 2.388 19 W HA 0.266 4.926 4.660 -0.001 0.000 0.308 19 W C 0.693 177.188 176.519 -0.039 0.000 1.263 19 W CA -0.151 57.180 57.345 -0.022 0.000 1.286 19 W CB 0.729 30.175 29.460 -0.024 0.000 1.294 19 W HN 0.413 nan 8.180 nan 0.000 0.493 20 T N 1.884 116.525 114.554 0.144 0.000 2.907 20 T HA 0.160 4.510 4.350 -0.001 0.000 0.298 20 T C -1.728 173.027 174.700 0.091 0.000 1.017 20 T CA -1.612 60.534 62.100 0.078 0.000 1.118 20 T CB 1.517 70.400 68.868 0.025 0.000 0.948 20 T HN 0.129 nan 8.240 nan 0.000 0.531 21 P HA -0.139 nan 4.420 nan 0.000 0.217 21 P C 1.234 178.534 177.300 0.001 0.000 1.151 21 P CA 1.146 64.238 63.100 -0.013 0.000 0.849 21 P CB 0.082 31.758 31.700 -0.039 0.000 0.787 22 E N -0.669 119.541 120.200 0.017 0.000 2.110 22 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 22 E C 2.134 178.766 176.600 0.054 0.000 0.988 22 E CA 1.509 57.922 56.400 0.021 0.000 0.804 22 E CB -0.890 28.818 29.700 0.014 0.000 0.745 22 E HN 0.178 nan 8.360 nan 0.000 0.458 23 A N 0.419 123.300 122.820 0.103 0.000 1.929 23 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 23 A C 2.179 179.912 177.584 0.248 0.000 1.176 23 A CA 0.886 53.039 52.037 0.193 0.000 0.628 23 A CB -0.486 18.653 19.000 0.232 0.000 0.816 23 A HN 0.168 nan 8.150 nan 0.000 0.444 24 I N -0.761 119.920 120.570 0.184 0.000 2.286 24 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 24 I C 2.707 178.799 176.117 -0.043 0.000 1.115 24 I CA 1.121 62.424 61.300 0.005 0.000 1.392 24 I CB -0.302 37.629 38.000 -0.116 0.000 1.065 24 I HN 0.266 nan 8.210 nan 0.000 0.418 25 R N 0.589 121.072 120.500 -0.029 0.000 2.096 25 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 25 R C 2.207 178.510 176.300 0.005 0.000 1.127 25 R CA 1.408 57.486 56.100 -0.036 0.000 0.968 25 R CB -0.642 29.639 30.300 -0.032 0.000 0.861 25 R HN 0.430 nan 8.270 nan 0.000 0.440 26 G N 0.314 109.134 108.800 0.035 0.000 2.776 26 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.209 26 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.209 26 G C 1.245 176.170 174.900 0.041 0.000 1.145 26 G CA 0.013 45.138 45.100 0.042 0.000 0.791 26 G HN 0.146 nan 8.290 nan 0.000 0.530 27 L N -0.354 120.892 121.223 0.038 0.000 2.209 27 L HA 0.176 4.516 4.340 -0.001 0.000 0.207 27 L C 0.301 177.156 176.870 -0.024 0.000 1.094 27 L CA 0.301 55.149 54.840 0.013 0.000 0.790 27 L CB 0.235 42.308 42.059 0.022 0.000 0.932 27 L HN -0.055 nan 8.230 nan 0.000 0.447 28 V N -0.112 119.811 119.914 0.015 0.000 2.444 28 V HA 0.295 4.414 4.120 -0.001 0.000 0.294 28 V C -1.129 174.986 176.094 0.035 0.000 1.022 28 V CA -0.672 61.633 62.300 0.009 0.000 0.850 28 V CB 1.965 33.842 31.823 0.089 0.000 0.992 28 V HN -0.032 nan 8.190 nan 0.000 0.426 29 D N 3.492 123.898 120.400 0.010 0.000 2.461 29 D HA 0.274 4.914 4.640 -0.001 0.000 0.240 29 D C 0.890 177.196 176.300 0.011 0.000 1.094 29 D CA -0.374 53.638 54.000 0.020 0.000 0.868 29 D CB 1.938 42.737 40.800 -0.002 0.000 1.062 29 D HN 0.708 nan 8.370 nan 0.000 0.530 30 Q N 2.049 121.864 119.800 0.026 0.000 2.187 30 Q HA -0.052 4.288 4.340 -0.001 0.000 0.199 30 Q C 0.794 176.764 176.000 -0.051 0.000 0.957 30 Q CA 0.867 56.654 55.803 -0.026 0.000 0.857 30 Q CB 0.197 28.875 28.738 -0.100 0.000 0.929 30 Q HN 0.154 nan 8.270 nan 0.000 0.453 31 E N 1.431 121.604 120.200 -0.045 0.000 2.077 31 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 31 E C 1.524 178.107 176.600 -0.028 0.000 0.989 31 E CA 1.261 57.636 56.400 -0.041 0.000 0.800 31 E CB 0.147 29.829 29.700 -0.031 0.000 0.746 31 E HN 0.322 nan 8.360 nan 0.000 0.452 32 K N -1.197 119.190 120.400 -0.022 0.000 2.379 32 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 32 K C 0.272 176.858 176.600 -0.024 0.000 1.031 32 K CA 0.539 56.814 56.287 -0.020 0.000 1.037 32 K CB 0.629 33.120 32.500 -0.015 0.000 0.824 32 K HN 0.227 nan 8.250 nan 0.000 0.516 33 G N 2.256 111.040 108.800 -0.027 0.000 2.385 33 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.294 33 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.294 33 G C -0.517 174.359 174.900 -0.039 0.000 1.070 33 G CA -0.076 45.006 45.100 -0.030 0.000 1.172 33 G HN 0.140 nan 8.290 nan 0.000 0.516 34 L N -0.162 121.031 121.223 -0.050 0.000 2.422 34 L HA 0.758 5.097 4.340 -0.001 0.000 0.264 34 L C 0.162 176.965 176.870 -0.113 0.000 0.984 34 L CA -1.100 53.700 54.840 -0.067 0.000 0.819 34 L CB 2.220 44.252 42.059 -0.045 0.000 1.330 34 L HN 0.173 nan 8.230 nan 0.000 0.410 35 L N 1.516 122.646 121.223 -0.155 0.000 2.381 35 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 35 L C -0.883 175.873 176.870 -0.190 0.000 0.997 35 L CA -0.647 54.039 54.840 -0.257 0.000 0.818 35 L CB 2.353 44.151 42.059 -0.435 0.000 1.310 35 L HN 0.479 nan 8.230 nan 0.000 0.416 36 D N 4.355 124.629 120.400 -0.210 0.000 2.313 36 D HA 0.182 4.821 4.640 -0.001 0.000 0.239 36 D C -1.650 174.534 176.300 -0.193 0.000 1.142 36 D CA -1.744 52.170 54.000 -0.142 0.000 0.847 36 D CB 1.913 42.662 40.800 -0.084 0.000 1.082 36 D HN 0.248 nan 8.370 nan 0.000 0.480 37 P HA -0.078 nan 4.420 nan 0.000 0.231 37 P C 0.994 178.310 177.300 0.027 0.000 1.158 37 P CA 0.461 63.596 63.100 0.057 0.000 0.763 37 P CB 0.360 32.114 31.700 0.091 0.000 0.805 38 R N 0.195 120.671 120.500 -0.040 0.000 2.189 38 R HA -0.001 4.339 4.340 -0.001 0.000 0.218 38 R C 2.484 178.718 176.300 -0.111 0.000 1.074 38 R CA 0.893 56.994 56.100 0.002 0.000 0.991 38 R CB -0.810 29.548 30.300 0.096 0.000 0.883 38 R HN 0.330 nan 8.270 nan 0.000 0.457 39 I N -2.319 118.043 120.570 -0.347 0.000 2.530 39 I HA -0.256 3.913 4.170 -0.001 0.000 0.257 39 I C 1.042 176.810 176.117 -0.581 0.000 1.179 39 I CA 1.564 62.526 61.300 -0.563 0.000 1.440 39 I CB -0.338 37.050 38.000 -1.021 0.000 1.087 39 I HN 0.056 nan 8.210 nan 0.000 0.440 40 Y N 0.892 121.029 120.300 -0.273 0.000 2.510 40 Y HA 0.425 4.974 4.550 -0.000 0.000 0.273 40 Y C 2.479 178.348 175.900 -0.051 0.000 1.119 40 Y CA 0.320 58.272 58.100 -0.247 0.000 1.286 40 Y CB 0.140 38.430 38.460 -0.282 0.000 1.061 40 Y HN 0.217 nan 8.280 nan 0.000 0.542 41 A N -0.857 122.035 122.820 0.120 0.000 2.211 41 A HA 0.088 4.407 4.320 -0.001 0.000 0.208 41 A C -0.125 177.531 177.584 0.120 0.000 1.250 41 A CA -0.118 51.993 52.037 0.124 0.000 0.935 41 A CB -0.062 19.014 19.000 0.127 0.000 0.982 41 A HN 0.214 nan 8.150 nan 0.000 0.490 42 D N -0.303 120.174 120.400 0.128 0.000 2.383 42 D HA 0.274 4.914 4.640 -0.001 0.000 0.252 42 D C 1.054 177.478 176.300 0.206 0.000 1.166 42 D CA 0.073 54.184 54.000 0.185 0.000 0.879 42 D CB 1.050 41.988 40.800 0.230 0.000 1.164 42 D HN 0.206 nan 8.370 nan 0.000 0.462 43 Q N 1.933 121.856 119.800 0.205 0.000 2.079 43 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 43 Q C 1.630 177.792 176.000 0.271 0.000 0.974 43 Q CA 1.458 57.388 55.803 0.213 0.000 0.840 43 Q CB -0.034 28.796 28.738 0.154 0.000 0.898 43 Q HN 0.499 nan 8.270 nan 0.000 0.430 44 S N -0.066 115.805 115.700 0.285 0.000 2.382 44 S HA -0.069 4.401 4.470 -0.001 0.000 0.228 44 S C 1.742 176.486 174.600 0.241 0.000 1.027 44 S CA 0.978 59.366 58.200 0.313 0.000 0.991 44 S CB -0.250 63.220 63.200 0.450 0.000 0.823 44 S HN 0.361 nan 8.310 nan 0.000 0.469 45 L N -0.274 121.038 121.223 0.148 0.000 2.056 45 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 45 L C 2.316 179.273 176.870 0.144 0.000 1.078 45 L CA 1.470 56.273 54.840 -0.062 0.000 0.749 45 L CB -0.491 41.461 42.059 -0.179 0.000 0.901 45 L HN 0.361 nan 8.230 nan 0.000 0.433 46 Y N 0.949 121.335 120.300 0.143 0.000 2.224 46 Y HA -0.304 4.246 4.550 -0.000 0.000 0.289 46 Y C 2.481 178.481 175.900 0.167 0.000 1.146 46 Y CA 1.851 60.077 58.100 0.210 0.000 1.182 46 Y CB 0.023 38.596 38.460 0.189 0.000 0.983 46 Y HN 0.125 nan 8.280 nan 0.000 0.524 47 E N -0.087 120.206 120.200 0.155 0.000 2.051 47 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 47 E C 2.007 178.592 176.600 -0.024 0.000 0.991 47 E CA 1.278 57.711 56.400 0.054 0.000 0.799 47 E CB -0.410 29.368 29.700 0.130 0.000 0.748 47 E HN 0.358 nan 8.360 nan 0.000 0.449 48 L N 0.663 121.886 121.223 -0.001 0.000 2.201 48 L HA -0.089 4.251 4.340 -0.001 0.000 0.212 48 L C 2.174 178.997 176.870 -0.078 0.000 1.105 48 L CA 1.513 56.325 54.840 -0.047 0.000 0.775 48 L CB -0.977 41.040 42.059 -0.070 0.000 0.913 48 L HN 0.269 nan 8.230 nan 0.000 0.440 49 E N -0.084 120.093 120.200 -0.040 0.000 2.058 49 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 49 E C 2.382 179.021 176.600 0.064 0.000 0.997 49 E CA 0.977 57.403 56.400 0.042 0.000 0.801 49 E CB 0.001 29.866 29.700 0.274 0.000 0.746 49 E HN 0.396 nan 8.360 nan 0.000 0.450 50 L N 0.546 121.743 121.223 -0.044 0.000 2.127 50 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 50 L C 2.627 179.515 176.870 0.030 0.000 1.089 50 L CA 1.299 56.140 54.840 0.002 0.000 0.757 50 L CB -0.391 41.542 42.059 -0.210 0.000 0.899 50 L HN 0.268 nan 8.230 nan 0.000 0.434 51 E N 0.026 120.211 120.200 -0.026 0.000 2.033 51 E HA -0.136 4.214 4.350 -0.001 0.000 0.189 51 E C 2.307 178.890 176.600 -0.029 0.000 0.979 51 E CA 0.527 56.908 56.400 -0.031 0.000 0.802 51 E CB 0.244 29.913 29.700 -0.050 0.000 0.763 51 E HN 0.292 nan 8.360 nan 0.000 0.449 52 R N 0.073 120.526 120.500 -0.078 0.000 2.173 52 R HA 0.054 4.393 4.340 -0.001 0.000 0.208 52 R C 2.108 178.330 176.300 -0.130 0.000 1.035 52 R CA 0.500 56.518 56.100 -0.137 0.000 1.004 52 R CB 0.208 30.374 30.300 -0.223 0.000 0.917 52 R HN 0.185 nan 8.270 nan 0.000 0.462 53 V N -0.510 119.326 119.914 -0.129 0.000 2.635 53 V HA 0.014 4.133 4.120 -0.001 0.000 0.233 53 V C 1.848 177.825 176.094 -0.195 0.000 1.097 53 V CA 0.848 63.035 62.300 -0.188 0.000 1.134 53 V CB -0.582 31.032 31.823 -0.348 0.000 0.841 53 V HN -0.022 nan 8.190 nan 0.000 0.496 54 F N 1.923 121.837 119.950 -0.059 0.000 2.234 54 F HA 0.044 4.571 4.527 -0.001 0.000 0.299 54 F C 2.414 178.263 175.800 0.081 0.000 1.087 54 F CA 1.403 59.369 58.000 -0.056 0.000 1.340 54 F CB -0.936 37.975 39.000 -0.148 0.000 1.031 54 F HN 0.258 nan 8.300 nan 0.000 0.500 55 G N 0.413 109.362 108.800 0.248 0.000 2.471 55 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.219 55 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.219 55 G C 1.442 176.514 174.900 0.287 0.000 1.125 55 G CA 0.725 45.981 45.100 0.261 0.000 0.775 55 G HN 0.475 nan 8.290 nan 0.000 0.548 56 R N -1.033 119.603 120.500 0.227 0.000 2.538 56 R HA 0.364 4.704 4.340 -0.001 0.000 0.372 56 R C -0.047 176.404 176.300 0.252 0.000 0.950 56 R CA -0.233 56.031 56.100 0.273 0.000 1.168 56 R CB 0.282 30.870 30.300 0.480 0.000 1.542 56 R HN 0.076 nan 8.270 nan 0.000 0.536 57 S N 0.746 116.548 115.700 0.169 0.000 2.672 57 S HA 0.313 4.783 4.470 -0.001 0.000 0.276 57 S C -0.947 173.556 174.600 -0.163 0.000 1.207 57 S CA -0.648 57.653 58.200 0.167 0.000 1.002 57 S CB 0.657 64.018 63.200 0.269 0.000 0.998 57 S HN 0.217 nan 8.310 nan 0.000 0.542 58 W N 1.815 122.941 121.300 -0.291 0.000 2.311 58 W HA 0.509 5.169 4.660 -0.001 0.000 0.310 58 W C -0.673 175.895 176.519 0.081 0.000 1.274 58 W CA -0.340 56.850 57.345 -0.259 0.000 1.215 58 W CB 0.169 29.240 29.460 -0.648 0.000 1.227 58 W HN 0.280 nan 8.180 nan 0.000 0.523 59 L N 5.003 126.450 121.223 0.374 0.000 2.362 59 L HA 0.407 4.747 4.340 -0.001 0.000 0.275 59 L C -0.337 176.700 176.870 0.278 0.000 0.998 59 L CA -1.289 53.736 54.840 0.307 0.000 0.820 59 L CB 1.189 43.336 42.059 0.147 0.000 1.270 59 L HN 0.222 nan 8.230 nan 0.000 0.415 60 L N 3.198 124.523 121.223 0.170 0.000 2.416 60 L HA 0.205 4.544 4.340 -0.001 0.000 0.272 60 L C 0.298 177.107 176.870 -0.101 0.000 1.161 60 L CA 0.715 55.437 54.840 -0.196 0.000 0.845 60 L CB 0.628 42.556 42.059 -0.218 0.000 1.119 60 L HN 0.621 nan 8.230 nan 0.000 0.464 61 L N 3.843 124.973 121.223 -0.154 0.000 2.653 61 L HA 0.570 4.910 4.340 -0.001 0.000 0.230 61 L C 0.904 177.677 176.870 -0.161 0.000 1.055 61 L CA 0.334 55.117 54.840 -0.096 0.000 0.880 61 L CB 0.118 42.115 42.059 -0.104 0.000 1.195 61 L HN 0.832 nan 8.230 nan 0.000 0.492 62 G N -1.854 106.816 108.800 -0.218 0.000 2.360 62 G HA2 0.114 4.074 3.960 -0.001 0.000 0.276 62 G HA3 0.114 4.074 3.960 -0.001 0.000 0.276 62 G C -1.949 172.882 174.900 -0.115 0.000 1.256 62 G CA -0.616 44.243 45.100 -0.402 0.000 0.890 62 G HN -0.057 nan 8.290 nan 0.000 0.486 63 H N 0.187 119.234 119.070 -0.039 0.000 2.595 63 H HA 0.447 5.003 4.556 -0.001 0.000 0.346 63 H C 1.048 176.415 175.328 0.064 0.000 1.181 63 H CA -0.102 56.006 56.048 0.100 0.000 1.242 63 H CB 2.196 32.056 29.762 0.164 0.000 1.652 63 H HN 0.621 nan 8.280 nan 0.000 0.548 64 E N 0.558 120.556 120.200 -0.338 0.000 2.110 64 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 64 E C 1.795 178.424 176.600 0.047 0.000 0.988 64 E CA 1.527 57.846 56.400 -0.134 0.000 0.804 64 E CB 0.169 29.742 29.700 -0.211 0.000 0.745 64 E HN 0.587 nan 8.360 nan 0.000 0.458 65 S N -0.332 115.506 115.700 0.230 0.000 2.515 65 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 65 S C 1.461 176.054 174.600 -0.011 0.000 0.987 65 S CA 0.642 58.910 58.200 0.113 0.000 0.936 65 S CB -0.319 62.944 63.200 0.105 0.000 0.766 65 S HN 0.316 nan 8.310 nan 0.000 0.528 66 H N 1.213 120.285 119.070 0.003 0.000 2.423 66 H HA 0.104 4.659 4.556 -0.001 0.000 0.297 66 H C 0.818 176.106 175.328 -0.067 0.000 1.075 66 H CA 1.486 57.488 56.048 -0.077 0.000 1.342 66 H CB 0.217 29.892 29.762 -0.145 0.000 1.395 66 H HN 0.488 nan 8.280 nan 0.000 0.530 67 V N -1.582 118.377 119.914 0.075 0.000 2.384 67 V HA 0.258 4.378 4.120 -0.001 0.000 0.257 67 V C -2.370 173.740 176.094 0.027 0.000 0.969 67 V CA -1.394 60.928 62.300 0.036 0.000 0.910 67 V CB 1.667 33.519 31.823 0.049 0.000 1.150 67 V HN 0.050 nan 8.190 nan 0.000 0.481 68 P HA 0.144 nan 4.420 nan 0.000 0.224 68 P C 0.257 177.565 177.300 0.014 0.000 1.157 68 P CA 1.113 64.220 63.100 0.011 0.000 0.799 68 P CB 0.754 32.453 31.700 -0.001 0.000 0.809 69 E N -0.621 119.588 120.200 0.016 0.000 2.339 69 E HA 0.277 4.626 4.350 -0.001 0.000 0.262 69 E C -0.281 176.343 176.600 0.040 0.000 0.934 69 E CA -0.699 55.714 56.400 0.022 0.000 0.802 69 E CB 0.339 30.047 29.700 0.013 0.000 1.275 69 E HN -0.219 nan 8.360 nan 0.000 0.427 70 T N 0.719 115.298 114.554 0.043 0.000 2.829 70 T HA 0.314 4.664 4.350 -0.001 0.000 0.293 70 T C 1.088 175.836 174.700 0.078 0.000 0.970 70 T CA 1.094 63.230 62.100 0.060 0.000 1.168 70 T CB 0.055 68.951 68.868 0.047 0.000 0.911 70 T HN 0.762 nan 8.240 nan 0.000 0.535 71 G N 3.379 112.251 108.800 0.121 0.000 2.195 71 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.246 71 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.246 71 G C -0.105 174.946 174.900 0.251 0.000 0.984 71 G CA -0.352 44.850 45.100 0.170 0.000 0.633 71 G HN 0.690 nan 8.290 nan 0.000 0.525 72 D N 0.839 121.332 120.400 0.155 0.000 2.424 72 D HA 0.528 5.168 4.640 -0.001 0.000 0.244 72 D C 0.543 176.953 176.300 0.183 0.000 1.134 72 D CA 0.762 54.808 54.000 0.076 0.000 0.881 72 D CB 0.405 41.209 40.800 0.006 0.000 1.191 72 D HN 0.500 nan 8.370 nan 0.000 0.445 73 F N 0.038 120.050 119.950 0.102 0.000 2.629 73 F HA 0.702 5.229 4.527 -0.001 0.000 0.316 73 F C -1.667 174.164 175.800 0.051 0.000 1.081 73 F CA -1.379 56.682 58.000 0.102 0.000 0.954 73 F CB 0.979 40.112 39.000 0.221 0.000 1.337 73 F HN 0.015 nan 8.300 nan 0.000 0.474 74 L N 2.251 123.620 121.223 0.243 0.000 2.409 74 L HA 0.718 5.057 4.340 -0.001 0.000 0.272 74 L C -0.411 176.546 176.870 0.145 0.000 0.980 74 L CA -0.824 54.099 54.840 0.138 0.000 0.826 74 L CB 2.031 44.098 42.059 0.014 0.000 1.268 74 L HN 0.975 nan 8.230 nan 0.000 0.407 75 A N 2.581 125.512 122.820 0.184 0.000 2.807 75 A HA 0.554 4.874 4.320 -0.001 0.000 0.307 75 A C 0.325 177.987 177.584 0.130 0.000 1.532 75 A CA 0.039 52.123 52.037 0.077 0.000 1.215 75 A CB -0.180 18.884 19.000 0.108 0.000 1.127 75 A HN 0.669 nan 8.150 nan 0.000 0.543 76 T N 0.567 115.118 114.554 -0.005 0.000 2.855 76 T HA 0.713 5.063 4.350 -0.001 0.000 0.275 76 T C -1.005 173.412 174.700 -0.471 0.000 1.022 76 T CA -0.248 61.849 62.100 -0.005 0.000 0.977 76 T CB 0.500 69.405 68.868 0.062 0.000 1.559 76 T HN 0.413 nan 8.240 nan 0.000 0.600 77 Y N -0.241 119.713 120.300 -0.577 0.000 2.524 77 Y HA 0.592 5.142 4.550 -0.001 0.000 0.347 77 Y C -0.242 175.462 175.900 -0.327 0.000 1.005 77 Y CA -0.898 56.836 58.100 -0.610 0.000 1.025 77 Y CB 2.264 40.013 38.460 -1.186 0.000 1.275 77 Y HN 0.429 nan 8.280 nan 0.000 0.460 78 M N 3.230 122.831 119.600 0.003 0.000 2.006 78 M HA 0.433 4.913 4.480 -0.001 0.000 0.314 78 M C 0.552 176.910 176.300 0.097 0.000 0.926 78 M CA -0.078 55.268 55.300 0.077 0.000 0.906 78 M CB 1.108 33.758 32.600 0.083 0.000 1.422 78 M HN 0.997 nan 8.290 nan 0.000 0.397 79 G N 2.361 111.116 108.800 -0.076 0.000 2.557 79 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.292 79 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.292 79 G C 0.400 175.168 174.900 -0.220 0.000 1.162 79 G CA 0.381 45.268 45.100 -0.355 0.000 0.964 79 G HN 0.694 nan 8.290 nan 0.000 0.541 80 E N 1.340 121.472 120.200 -0.113 0.000 2.498 80 E HA 0.145 4.495 4.350 -0.001 0.000 0.203 80 E C -0.538 176.159 176.600 0.160 0.000 1.013 80 E CA -0.153 56.237 56.400 -0.016 0.000 0.927 80 E CB 0.437 30.122 29.700 -0.024 0.000 1.012 80 E HN 0.453 nan 8.360 nan 0.000 0.482 81 D N 3.782 124.265 120.400 0.138 0.000 2.336 81 D HA 0.106 4.746 4.640 -0.001 0.000 0.249 81 D C -2.269 174.042 176.300 0.019 0.000 1.213 81 D CA -1.460 52.602 54.000 0.105 0.000 0.870 81 D CB 1.212 42.093 40.800 0.135 0.000 1.076 81 D HN 0.012 nan 8.370 nan 0.000 0.483 82 P HA 0.015 nan 4.420 nan 0.000 0.271 82 P C -0.293 176.799 177.300 -0.347 0.000 1.216 82 P CA -0.292 62.409 63.100 -0.666 0.000 0.771 82 P CB 1.082 32.456 31.700 -0.543 0.000 0.864 83 V N 1.196 120.870 119.914 -0.401 0.000 2.962 83 V HA 0.602 4.722 4.120 -0.001 0.000 0.313 83 V C -0.518 175.342 176.094 -0.390 0.000 1.099 83 V CA -1.132 60.988 62.300 -0.299 0.000 0.971 83 V CB 2.204 33.894 31.823 -0.221 0.000 1.028 83 V HN 0.196 nan 8.190 nan 0.000 0.430 84 V N 4.100 123.666 119.914 -0.579 0.000 2.334 84 V HA 0.454 4.574 4.120 -0.001 0.000 0.281 84 V C 0.062 175.821 176.094 -0.557 0.000 1.016 84 V CA -0.266 61.642 62.300 -0.654 0.000 0.832 84 V CB 1.240 32.389 31.823 -1.123 0.000 0.999 84 V HN 1.009 nan 8.190 nan 0.000 0.439 85 M N 6.133 125.584 119.600 -0.247 0.000 2.108 85 M HA 0.673 5.152 4.480 -0.001 0.000 0.354 85 M C -1.227 175.076 176.300 0.005 0.000 1.229 85 M CA -0.162 55.062 55.300 -0.127 0.000 1.081 85 M CB 1.231 33.780 32.600 -0.085 0.000 1.606 85 M HN 0.555 nan 8.290 nan 0.000 0.467 86 V N 6.028 125.974 119.914 0.054 0.000 2.711 86 V HA 0.513 4.633 4.120 -0.001 0.000 0.304 86 V C -1.054 175.139 176.094 0.165 0.000 1.097 86 V CA -0.806 61.607 62.300 0.189 0.000 0.906 86 V CB 2.033 34.054 31.823 0.330 0.000 1.015 86 V HN 0.994 nan 8.190 nan 0.000 0.427 87 R N 5.123 125.710 120.500 0.145 0.000 2.537 87 R HA 0.429 4.769 4.340 -0.001 0.000 0.280 87 R C 0.016 176.392 176.300 0.125 0.000 1.058 87 R CA 0.299 56.464 56.100 0.108 0.000 1.057 87 R CB 0.632 30.979 30.300 0.079 0.000 0.973 87 R HN 0.788 nan 8.270 nan 0.000 0.438 88 Q N 2.517 122.377 119.800 0.101 0.000 2.207 88 Q HA 0.159 4.498 4.340 -0.001 0.000 0.237 88 Q C 0.395 176.437 176.000 0.069 0.000 0.998 88 Q CA -0.695 55.166 55.803 0.097 0.000 0.951 88 Q CB 0.726 29.519 28.738 0.092 0.000 1.213 88 Q HN 0.535 nan 8.270 nan 0.000 0.499 89 K N 1.060 121.497 120.400 0.061 0.000 2.097 89 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 89 K C 0.393 177.014 176.600 0.034 0.000 1.049 89 K CA 1.709 58.022 56.287 0.044 0.000 0.933 89 K CB -0.043 32.480 32.500 0.038 0.000 0.717 89 K HN 0.633 nan 8.250 nan 0.000 0.442 90 D N 0.108 120.529 120.400 0.035 0.000 2.352 90 D HA 0.006 4.645 4.640 -0.001 0.000 0.236 90 D C -0.085 176.230 176.300 0.025 0.000 1.148 90 D CA 0.006 54.022 54.000 0.027 0.000 0.844 90 D CB 0.058 40.873 40.800 0.025 0.000 0.933 90 D HN 0.149 nan 8.370 nan 0.000 0.507 91 K N -1.170 119.247 120.400 0.029 0.000 3.547 91 K HA -0.195 4.124 4.320 -0.001 0.000 0.309 91 K C 0.200 176.815 176.600 0.026 0.000 1.324 91 K CA 1.085 57.387 56.287 0.024 0.000 0.988 91 K CB -2.058 30.450 32.500 0.013 0.000 1.261 91 K HN 0.486 nan 8.250 nan 0.000 0.444 92 S N 0.657 116.377 115.700 0.034 0.000 2.632 92 S HA 0.618 5.088 4.470 -0.001 0.000 0.267 92 S C 0.246 174.877 174.600 0.051 0.000 1.276 92 S CA -0.832 57.390 58.200 0.037 0.000 0.998 92 S CB 1.222 64.447 63.200 0.041 0.000 0.953 92 S HN 0.243 nan 8.310 nan 0.000 0.547 93 I N 1.316 121.915 120.570 0.048 0.000 2.406 93 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 93 I C -0.019 176.140 176.117 0.069 0.000 0.999 93 I CA -0.556 60.778 61.300 0.057 0.000 1.124 93 I CB 1.752 39.772 38.000 0.032 0.000 1.289 93 I HN 0.600 nan 8.210 nan 0.000 0.441 94 K N 4.950 125.408 120.400 0.097 0.000 2.259 94 K HA 0.771 5.091 4.320 -0.001 0.000 0.252 94 K C -1.386 175.266 176.600 0.087 0.000 0.936 94 K CA -0.820 55.540 56.287 0.121 0.000 0.810 94 K CB 2.996 35.610 32.500 0.189 0.000 1.143 94 K HN 0.248 nan 8.250 nan 0.000 0.427 95 V N 4.256 124.197 119.914 0.044 0.000 2.443 95 V HA 0.481 4.600 4.120 -0.001 0.000 0.293 95 V C -1.010 175.069 176.094 -0.024 0.000 1.021 95 V CA -0.858 61.374 62.300 -0.114 0.000 0.848 95 V CB 0.500 32.211 31.823 -0.186 0.000 0.998 95 V HN 0.673 nan 8.190 nan 0.000 0.424 96 F N 3.232 123.141 119.950 -0.068 0.000 2.593 96 F HA 0.841 5.368 4.527 -0.000 0.000 0.320 96 F C -0.740 175.070 175.800 0.017 0.000 1.060 96 F CA -1.777 56.220 58.000 -0.006 0.000 0.940 96 F CB 1.255 40.233 39.000 -0.037 0.000 1.268 96 F HN 0.328 nan 8.300 nan 0.000 0.475 97 L N 2.803 124.226 121.223 0.333 0.000 2.513 97 L HA 0.170 4.509 4.340 -0.001 0.000 0.272 97 L C 0.640 177.549 176.870 0.065 0.000 1.187 97 L CA 0.372 55.336 54.840 0.206 0.000 0.895 97 L CB -0.210 41.944 42.059 0.158 0.000 1.147 97 L HN 0.779 nan 8.230 nan 0.000 0.483 98 N N 4.636 123.287 118.700 -0.081 0.000 2.906 98 N HA 0.020 4.760 4.740 -0.001 0.000 0.282 98 N C -0.854 174.612 175.510 -0.073 0.000 1.293 98 N CA 0.286 53.252 53.050 -0.140 0.000 1.059 98 N CB -0.295 38.053 38.487 -0.232 0.000 1.388 98 N HN 0.710 nan 8.380 nan 0.000 0.533 99 Q N 0.468 120.252 119.800 -0.026 0.000 2.271 99 Q HA 0.209 4.549 4.340 -0.001 0.000 0.268 99 Q C -1.370 174.645 176.000 0.025 0.000 1.021 99 Q CA -0.689 55.113 55.803 -0.002 0.000 0.802 99 Q CB 1.483 30.221 28.738 -0.000 0.000 1.282 99 Q HN 0.310 nan 8.270 nan 0.000 0.431 100 C N 4.670 124.006 119.300 0.060 0.000 2.566 100 C HA 0.302 4.762 4.460 -0.001 0.000 0.393 100 C C 1.513 176.588 174.990 0.142 0.000 1.309 100 C CA -0.151 58.958 59.018 0.150 0.000 1.801 100 C CB -0.292 27.567 27.740 0.198 0.000 2.493 100 C HN 0.970 nan 8.230 nan 0.000 0.575 101 R N 2.225 122.889 120.500 0.273 0.000 2.357 101 R HA -0.077 4.263 4.340 -0.001 0.000 0.202 101 R C 1.872 178.286 176.300 0.190 0.000 1.047 101 R CA 0.725 57.031 56.100 0.342 0.000 1.034 101 R CB -0.341 30.349 30.300 0.650 0.000 0.875 101 R HN 0.863 nan 8.270 nan 0.000 0.473 102 H N 0.161 119.030 119.070 -0.335 0.000 2.260 102 H HA -0.023 4.533 4.556 -0.001 0.000 0.304 102 H C 1.056 176.191 175.328 -0.323 0.000 1.059 102 H CA 1.239 56.877 56.048 -0.685 0.000 1.305 102 H CB 0.466 29.299 29.762 -1.548 0.000 1.388 102 H HN -0.073 nan 8.280 nan 0.000 0.496 103 R N -0.864 119.406 120.500 -0.382 0.000 2.569 103 R HA 0.175 4.514 4.340 -0.001 0.000 0.422 103 R C 0.263 176.544 176.300 -0.031 0.000 0.980 103 R CA 0.644 56.596 56.100 -0.246 0.000 1.164 103 R CB 0.618 30.741 30.300 -0.294 0.000 1.520 103 R HN 0.656 nan 8.270 nan 0.000 0.567 104 G N 0.628 109.424 108.800 -0.006 0.000 2.175 104 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.244 104 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.244 104 G C 0.035 174.948 174.900 0.022 0.000 0.982 104 G CA 0.272 45.381 45.100 0.015 0.000 0.641 104 G HN 0.279 nan 8.290 nan 0.000 0.527 105 M N 1.336 120.969 119.600 0.054 0.000 2.248 105 M HA 0.491 4.971 4.480 -0.001 0.000 0.337 105 M C 0.905 177.227 176.300 0.037 0.000 1.121 105 M CA -0.653 54.670 55.300 0.039 0.000 1.155 105 M CB 0.404 33.065 32.600 0.100 0.000 1.514 105 M HN 0.313 nan 8.290 nan 0.000 0.452 106 R N 3.853 124.359 120.500 0.010 0.000 2.489 106 R HA 0.129 4.469 4.340 -0.001 0.000 0.287 106 R C 0.349 176.665 176.300 0.027 0.000 1.053 106 R CA 0.118 56.217 56.100 -0.002 0.000 1.036 106 R CB 0.135 30.428 30.300 -0.011 0.000 0.966 106 R HN 0.951 nan 8.270 nan 0.000 0.432 107 I N 2.728 123.294 120.570 -0.005 0.000 2.270 107 I HA -0.090 4.080 4.170 -0.001 0.000 0.239 107 I C 0.877 177.010 176.117 0.026 0.000 1.080 107 I CA 0.460 61.776 61.300 0.028 0.000 1.383 107 I CB 0.134 38.082 38.000 -0.087 0.000 1.097 107 I HN 0.535 nan 8.210 nan 0.000 0.420 108 C N 2.142 121.374 119.300 -0.112 0.000 2.265 108 C HA 0.348 4.807 4.460 -0.001 0.000 0.332 108 C C 1.464 176.441 174.990 -0.022 0.000 1.248 108 C CA -0.469 58.488 59.018 -0.101 0.000 1.727 108 C CB -0.429 27.087 27.740 -0.375 0.000 2.348 108 C HN 0.373 nan 8.230 nan 0.000 0.519 109 R N 2.737 123.270 120.500 0.055 0.000 2.397 109 R HA 0.160 4.499 4.340 -0.001 0.000 0.241 109 R C 0.628 176.997 176.300 0.115 0.000 0.914 109 R CA 0.022 56.166 56.100 0.073 0.000 1.071 109 R CB 0.396 30.739 30.300 0.072 0.000 1.116 109 R HN 0.800 nan 8.270 nan 0.000 0.524 110 S N -0.899 114.908 115.700 0.179 0.000 2.621 110 S HA 0.277 4.746 4.470 -0.001 0.000 0.302 110 S C 0.104 174.878 174.600 0.289 0.000 1.093 110 S CA -0.958 57.384 58.200 0.237 0.000 1.017 110 S CB 2.038 65.422 63.200 0.307 0.000 1.077 110 S HN -0.159 nan 8.310 nan 0.000 0.517 111 D N 1.242 121.756 120.400 0.191 0.000 2.084 111 D HA 0.260 4.900 4.640 -0.001 0.000 0.194 111 D C 0.901 177.279 176.300 0.130 0.000 0.990 111 D CA 1.958 56.037 54.000 0.131 0.000 0.826 111 D CB -0.276 40.542 40.800 0.031 0.000 0.971 111 D HN 0.820 nan 8.370 nan 0.000 0.453 112 A N -2.011 120.815 122.820 0.009 0.000 2.515 112 A HA 0.718 5.038 4.320 -0.001 0.000 0.299 112 A C 0.134 177.295 177.584 -0.705 0.000 1.179 112 A CA 0.046 51.864 52.037 -0.366 0.000 0.656 112 A CB 1.223 20.091 19.000 -0.219 0.000 1.306 112 A HN 0.460 nan 8.150 nan 0.000 0.459 113 G N -0.369 107.864 108.800 -0.945 0.000 2.255 113 G HA2 0.251 4.211 3.960 -0.001 0.000 0.216 113 G HA3 0.251 4.211 3.960 -0.001 0.000 0.216 113 G C -1.230 173.276 174.900 -0.657 0.000 1.307 113 G CA 0.022 44.748 45.100 -0.623 0.000 1.162 113 G HN 1.317 nan 8.290 nan 0.000 0.494 114 N N 0.488 119.108 118.700 -0.133 0.000 2.229 114 N HA 0.763 5.503 4.740 -0.001 0.000 0.298 114 N C -0.660 175.038 175.510 0.313 0.000 1.114 114 N CA 0.357 53.481 53.050 0.124 0.000 0.776 114 N CB 2.025 40.535 38.487 0.039 0.000 1.501 114 N HN 1.649 nan 8.380 nan 0.000 0.474 115 A N 1.913 124.870 122.820 0.228 0.000 2.572 115 A HA 0.448 4.768 4.320 -0.001 0.000 0.295 115 A C -0.069 177.447 177.584 -0.114 0.000 1.072 115 A CA -0.531 51.471 52.037 -0.060 0.000 0.691 115 A CB 1.437 20.140 19.000 -0.493 0.000 1.291 115 A HN 0.695 nan 8.150 nan 0.000 0.404 116 K N 0.051 120.371 120.400 -0.133 0.000 2.354 116 K HA 0.495 4.815 4.320 -0.001 0.000 0.194 116 K C 0.403 176.936 176.600 -0.110 0.000 1.038 116 K CA 1.056 57.295 56.287 -0.081 0.000 1.052 116 K CB 0.851 33.327 32.500 -0.039 0.000 0.861 116 K HN 0.897 nan 8.250 nan 0.000 0.535 117 A N 0.505 123.188 122.820 -0.230 0.000 2.586 117 A HA 0.673 4.993 4.320 -0.001 0.000 0.290 117 A C -1.833 175.529 177.584 -0.369 0.000 1.086 117 A CA -0.767 51.166 52.037 -0.173 0.000 0.665 117 A CB 0.714 19.690 19.000 -0.039 0.000 1.279 117 A HN 0.041 nan 8.150 nan 0.000 0.423 118 F N 0.193 120.213 119.950 0.116 0.000 2.546 118 F HA 0.726 5.253 4.527 -0.001 0.000 0.320 118 F C 0.431 176.364 175.800 0.222 0.000 1.076 118 F CA -0.159 57.929 58.000 0.146 0.000 0.928 118 F CB 3.077 42.181 39.000 0.173 0.000 1.189 118 F HN 0.475 nan 8.300 nan 0.000 0.465 119 T N 1.033 115.823 114.554 0.394 0.000 2.916 119 T HA 0.221 4.570 4.350 -0.001 0.000 0.298 119 T C -1.290 173.613 174.700 0.338 0.000 1.031 119 T CA -0.587 61.702 62.100 0.316 0.000 0.993 119 T CB 1.585 70.561 68.868 0.180 0.000 1.045 119 T HN 0.757 nan 8.240 nan 0.000 0.454 120 C N 3.344 122.873 119.300 0.381 0.000 2.499 120 C HA 0.384 4.844 4.460 -0.001 0.000 0.386 120 C C 2.131 177.267 174.990 0.242 0.000 1.293 120 C CA 0.084 59.304 59.018 0.337 0.000 1.884 120 C CB -0.787 27.203 27.740 0.416 0.000 2.509 120 C HN 1.064 nan 8.230 nan 0.000 0.566 121 S N 3.877 119.693 115.700 0.193 0.000 2.522 121 S HA -0.112 4.358 4.470 -0.001 0.000 0.227 121 S C 1.419 176.118 174.600 0.166 0.000 0.986 121 S CA 0.776 59.065 58.200 0.149 0.000 0.929 121 S CB -0.420 62.843 63.200 0.105 0.000 0.769 121 S HN 0.950 nan 8.310 nan 0.000 0.529 122 Y N 1.218 121.506 120.300 -0.021 0.000 2.262 122 Y HA 0.103 4.653 4.550 -0.000 0.000 0.295 122 Y C 1.429 177.083 175.900 -0.409 0.000 1.121 122 Y CA 0.873 58.847 58.100 -0.210 0.000 1.144 122 Y CB 0.412 38.759 38.460 -0.188 0.000 1.043 122 Y HN 0.407 nan 8.280 nan 0.000 0.528 123 H N -1.491 117.638 119.070 0.097 0.000 2.750 123 H HA 0.278 4.834 4.556 -0.001 0.000 0.252 123 H C 0.871 176.314 175.328 0.193 0.000 1.176 123 H CA 0.323 56.392 56.048 0.035 0.000 0.987 123 H CB 0.995 30.703 29.762 -0.090 0.000 1.810 123 H HN 0.398 nan 8.280 nan 0.000 0.630 124 G N 0.377 109.343 108.800 0.277 0.000 2.168 124 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.257 124 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.257 124 G C -0.355 174.717 174.900 0.287 0.000 0.997 124 G CA -0.142 45.104 45.100 0.243 0.000 0.708 124 G HN 0.268 nan 8.290 nan 0.000 0.520 125 W N 0.828 122.148 121.300 0.033 0.000 2.381 125 W HA 0.602 5.262 4.660 -0.001 0.000 0.321 125 W C 0.583 176.941 176.519 -0.269 0.000 1.407 125 W CA -0.167 57.106 57.345 -0.120 0.000 1.274 125 W CB 0.321 29.758 29.460 -0.037 0.000 1.310 125 W HN 0.621 nan 8.180 nan 0.000 0.551 126 A N 5.308 127.960 122.820 -0.279 0.000 2.305 126 A HA 0.807 5.127 4.320 -0.001 0.000 0.322 126 A C -1.707 175.592 177.584 -0.475 0.000 1.187 126 A CA -0.454 51.447 52.037 -0.226 0.000 0.825 126 A CB 0.575 19.514 19.000 -0.103 0.000 1.164 126 A HN 0.510 nan 8.150 nan 0.000 0.498 127 Y N 0.859 121.236 120.300 0.128 0.000 2.512 127 Y HA 0.435 4.984 4.550 -0.001 0.000 0.348 127 Y C 0.202 176.170 175.900 0.114 0.000 0.990 127 Y CA -1.182 56.972 58.100 0.091 0.000 1.033 127 Y CB 1.558 40.064 38.460 0.076 0.000 1.259 127 Y HN 0.820 nan 8.280 nan 0.000 0.461 128 D N 1.164 121.686 120.400 0.204 0.000 2.447 128 D HA 0.069 4.709 4.640 -0.001 0.000 0.265 128 D C 1.122 177.576 176.300 0.257 0.000 1.250 128 D CA -0.446 53.649 54.000 0.158 0.000 1.046 128 D CB 0.575 41.422 40.800 0.079 0.000 1.095 128 D HN 0.648 nan 8.370 nan 0.000 0.555 129 I N -3.861 116.844 120.570 0.226 0.000 3.001 129 I HA 0.078 4.248 4.170 -0.001 0.000 0.268 129 I C 1.730 178.036 176.117 0.314 0.000 1.267 129 I CA 0.799 62.315 61.300 0.360 0.000 1.472 129 I CB -0.360 37.790 38.000 0.250 0.000 1.089 129 I HN 0.292 nan 8.210 nan 0.000 0.468 130 A N 1.432 124.340 122.820 0.147 0.000 2.169 130 A HA 0.419 4.739 4.320 -0.001 0.000 0.212 130 A C 1.947 179.453 177.584 -0.131 0.000 1.153 130 A CA 0.692 52.776 52.037 0.080 0.000 0.756 130 A CB -0.635 18.395 19.000 0.051 0.000 0.813 130 A HN 0.827 nan 8.150 nan 0.000 0.471 131 G N -2.707 105.839 108.800 -0.424 0.000 2.131 131 G HA2 0.198 4.158 3.960 -0.001 0.000 0.223 131 G HA3 0.198 4.158 3.960 -0.001 0.000 0.223 131 G C 0.181 174.827 174.900 -0.422 0.000 0.990 131 G CA 0.770 45.196 45.100 -1.124 0.000 0.671 131 G HN 1.249 nan 8.290 nan 0.000 0.521 132 K N -0.130 120.203 120.400 -0.112 0.000 2.138 132 K HA 0.876 5.196 4.320 -0.001 0.000 0.263 132 K C 0.150 176.843 176.600 0.154 0.000 0.965 132 K CA -0.481 55.822 56.287 0.026 0.000 0.868 132 K CB 1.499 33.998 32.500 -0.002 0.000 1.083 132 K HN 1.271 nan 8.250 nan 0.000 0.443 133 L N 3.635 124.961 121.223 0.170 0.000 2.433 133 L HA 0.241 4.581 4.340 -0.001 0.000 0.275 133 L C 1.062 177.846 176.870 -0.142 0.000 1.128 133 L CA 0.341 55.171 54.840 -0.017 0.000 0.875 133 L CB 0.736 42.793 42.059 -0.004 0.000 1.171 133 L HN 0.608 nan 8.230 nan 0.000 0.463 134 V N 1.516 121.313 119.914 -0.196 0.000 3.635 134 V HA 0.405 4.525 4.120 -0.001 0.000 0.266 134 V C 0.558 176.536 176.094 -0.194 0.000 1.316 134 V CA 0.003 62.212 62.300 -0.151 0.000 1.060 134 V CB -0.351 31.422 31.823 -0.082 0.000 0.820 134 V HN 0.846 nan 8.190 nan 0.000 0.447 135 N N -0.116 118.417 118.700 -0.278 0.000 2.324 135 N HA 0.491 5.230 4.740 -0.001 0.000 0.285 135 N C -2.103 173.160 175.510 -0.412 0.000 1.076 135 N CA -0.115 52.770 53.050 -0.275 0.000 0.864 135 N CB 3.147 41.522 38.487 -0.187 0.000 1.632 135 N HN 0.042 nan 8.380 nan 0.000 0.478 136 V N 3.723 123.398 119.914 -0.398 0.000 2.443 136 V HA 0.407 4.527 4.120 -0.001 0.000 0.293 136 V C -2.231 173.720 176.094 -0.237 0.000 1.021 136 V CA -1.521 60.472 62.300 -0.510 0.000 0.848 136 V CB 1.605 33.022 31.823 -0.677 0.000 0.998 136 V HN 0.594 nan 8.190 nan 0.000 0.424 137 P HA 0.200 nan 4.420 nan 0.000 0.265 137 P C -0.016 177.299 177.300 0.025 0.000 1.193 137 P CA 0.179 63.223 63.100 -0.094 0.000 0.765 137 P CB -0.042 31.695 31.700 0.061 0.000 0.823 138 F N -0.249 119.670 119.950 -0.052 0.000 3.027 138 F HA -0.238 4.289 4.527 -0.001 0.000 0.276 138 F C 1.563 177.319 175.800 -0.073 0.000 0.967 138 F CA 0.767 58.736 58.000 -0.052 0.000 0.929 138 F CB -1.661 37.315 39.000 -0.041 0.000 0.873 138 F HN 0.467 nan 8.300 nan 0.000 0.787 139 E N 0.870 121.078 120.200 0.013 0.000 2.112 139 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 139 E C 2.449 179.058 176.600 0.015 0.000 0.979 139 E CA 1.315 57.708 56.400 -0.011 0.000 0.814 139 E CB 0.092 29.774 29.700 -0.031 0.000 0.762 139 E HN 0.614 nan 8.360 nan 0.000 0.460 140 K N 1.024 121.434 120.400 0.016 0.000 2.103 140 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 140 K C 1.776 178.396 176.600 0.034 0.000 1.048 140 K CA 1.877 58.176 56.287 0.020 0.000 0.930 140 K CB -0.716 31.790 32.500 0.010 0.000 0.716 140 K HN 0.130 nan 8.250 nan 0.000 0.444 141 E N -0.690 119.548 120.200 0.065 0.000 2.112 141 E HA 0.270 4.619 4.350 -0.001 0.000 0.190 141 E C 0.841 177.451 176.600 0.017 0.000 0.979 141 E CA 0.987 57.420 56.400 0.054 0.000 0.814 141 E CB 0.256 30.012 29.700 0.094 0.000 0.762 141 E HN 0.699 nan 8.360 nan 0.000 0.460 154 D N 5.102 125.210 120.400 -0.488 0.000 2.629 154 D HA 0.390 5.030 4.640 -0.001 0.000 0.250 154 D C 0.415 176.364 176.300 -0.585 0.000 1.126 154 D CA -0.439 53.279 54.000 -0.470 0.000 0.852 154 D CB 2.042 42.744 40.800 -0.164 0.000 1.335 154 D HN 0.602 nan 8.370 nan 0.000 0.518 155 K N 1.972 122.017 120.400 -0.591 0.000 2.147 155 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 155 K C 1.588 178.110 176.600 -0.130 0.000 1.049 155 K CA 1.115 57.179 56.287 -0.372 0.000 0.936 155 K CB 0.018 32.336 32.500 -0.304 0.000 0.722 155 K HN 0.456 nan 8.250 nan 0.000 0.446 156 A N 1.356 124.101 122.820 -0.124 0.000 2.121 156 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 156 A C 1.512 179.066 177.584 -0.051 0.000 1.154 156 A CA 1.261 53.258 52.037 -0.067 0.000 0.679 156 A CB -0.150 18.809 19.000 -0.069 0.000 0.795 156 A HN 0.316 nan 8.150 nan 0.000 0.458 157 E N -2.844 117.318 120.200 -0.064 0.000 2.473 157 E HA 0.006 4.356 4.350 -0.001 0.000 0.204 157 E C 0.198 176.674 176.600 -0.206 0.000 0.994 157 E CA -0.107 56.209 56.400 -0.140 0.000 0.945 157 E CB 0.130 29.719 29.700 -0.186 0.000 0.990 157 E HN 0.832 nan 8.360 nan 0.000 0.493 158 W N 1.437 122.755 121.300 0.030 0.000 2.862 158 W HA 0.311 4.970 4.660 -0.001 0.000 0.426 158 W C 0.738 177.413 176.519 0.261 0.000 0.950 158 W CA -0.543 56.914 57.345 0.188 0.000 2.150 158 W CB 0.896 30.554 29.460 0.330 0.000 1.161 158 W HN -0.085 nan 8.180 nan 0.000 0.696 159 G N 1.335 110.312 108.800 0.295 0.000 2.476 159 G HA2 0.393 4.353 3.960 -0.001 0.000 0.269 159 G HA3 0.393 4.353 3.960 -0.001 0.000 0.269 159 G C -2.498 172.508 174.900 0.177 0.000 1.195 159 G CA -1.083 44.177 45.100 0.267 0.000 0.843 159 G HN -0.252 nan 8.290 nan 0.000 0.545 160 P HA 0.053 nan 4.420 nan 0.000 0.266 160 P C 0.143 177.507 177.300 0.106 0.000 1.195 160 P CA -0.518 62.627 63.100 0.074 0.000 0.768 160 P CB 0.642 32.343 31.700 0.002 0.000 0.838 161 L N 3.859 125.151 121.223 0.114 0.000 2.601 161 L HA -0.043 4.297 4.340 -0.001 0.000 0.277 161 L C 0.308 177.369 176.870 0.319 0.000 1.219 161 L CA 0.916 55.841 54.840 0.142 0.000 0.915 161 L CB -0.329 41.742 42.059 0.020 0.000 1.160 161 L HN 0.304 nan 8.230 nan 0.000 0.494 162 Q N 4.309 124.272 119.800 0.270 0.000 2.260 162 Q HA 0.686 5.025 4.340 -0.001 0.000 0.238 162 Q C -0.493 175.677 176.000 0.282 0.000 0.948 162 Q CA -0.269 55.695 55.803 0.268 0.000 0.895 162 Q CB 1.437 30.270 28.738 0.158 0.000 1.218 162 Q HN 0.821 nan 8.270 nan 0.000 0.470 163 A N 1.313 124.166 122.820 0.055 0.000 2.380 163 A HA 0.600 4.920 4.320 -0.001 0.000 0.315 163 A C -0.587 176.933 177.584 -0.108 0.000 1.101 163 A CA -0.832 51.103 52.037 -0.170 0.000 0.771 163 A CB 1.058 19.578 19.000 -0.800 0.000 1.287 163 A HN 0.642 nan 8.150 nan 0.000 0.436 164 R N 0.324 120.744 120.500 -0.133 0.000 2.449 164 R HA 0.375 4.715 4.340 -0.001 0.000 0.296 164 R C -1.020 175.349 176.300 0.115 0.000 1.047 164 R CA 0.008 56.102 56.100 -0.010 0.000 1.018 164 R CB 0.411 30.687 30.300 -0.041 0.000 0.962 164 R HN 0.370 nan 8.270 nan 0.000 0.428 165 V N 2.644 122.669 119.914 0.185 0.000 2.384 165 V HA 0.611 4.731 4.120 -0.001 0.000 0.287 165 V C -0.017 176.200 176.094 0.205 0.000 1.020 165 V CA -0.708 61.715 62.300 0.205 0.000 0.850 165 V CB 1.385 33.263 31.823 0.091 0.000 0.987 165 V HN 0.921 nan 8.190 nan 0.000 0.436 166 A N 3.497 126.437 122.820 0.200 0.000 2.413 166 A HA 0.932 5.252 4.320 -0.001 0.000 0.307 166 A C -0.283 177.329 177.584 0.048 0.000 1.087 166 A CA -0.605 51.418 52.037 -0.023 0.000 0.750 166 A CB 2.028 20.756 19.000 -0.453 0.000 1.296 166 A HN 0.635 nan 8.150 nan 0.000 0.423 167 T N 0.981 115.551 114.554 0.027 0.000 2.824 167 T HA 0.503 4.853 4.350 -0.001 0.000 0.282 167 T C -1.655 173.121 174.700 0.128 0.000 0.993 167 T CA 0.061 62.210 62.100 0.082 0.000 0.967 167 T CB 0.770 69.638 68.868 -0.001 0.000 0.960 167 T HN 0.470 nan 8.240 nan 0.000 0.441 168 Y N 3.066 123.424 120.300 0.097 0.000 2.447 168 Y HA 0.347 4.896 4.550 -0.001 0.000 0.325 168 Y C 0.281 176.210 175.900 0.048 0.000 0.976 168 Y CA -0.830 57.304 58.100 0.056 0.000 1.280 168 Y CB 0.469 38.968 38.460 0.065 0.000 1.104 168 Y HN 0.710 nan 8.280 nan 0.000 0.486 169 K N 4.864 125.045 120.400 -0.365 0.000 3.730 169 K HA -0.280 4.040 4.320 -0.001 0.000 0.276 169 K C 0.987 177.525 176.600 -0.103 0.000 0.904 169 K CA 1.071 57.195 56.287 -0.271 0.000 0.741 169 K CB -1.436 30.839 32.500 -0.375 0.000 1.542 169 K HN 1.215 nan 8.250 nan 0.000 0.446 170 G N -0.485 108.217 108.800 -0.163 0.000 2.358 170 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.224 170 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.224 170 G C 0.222 174.811 174.900 -0.519 0.000 1.073 170 G CA 0.041 44.884 45.100 -0.427 0.000 0.635 170 G HN 0.256 nan 8.290 nan 0.000 0.509 171 L N 1.447 122.598 121.223 -0.120 0.000 2.397 171 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 171 L C 0.296 177.102 176.870 -0.107 0.000 1.148 171 L CA -0.632 54.167 54.840 -0.068 0.000 0.825 171 L CB 1.510 43.596 42.059 0.044 0.000 1.117 171 L HN 0.038 nan 8.230 nan 0.000 0.456 172 V N 3.433 123.199 119.914 -0.248 0.000 2.378 172 V HA 0.409 4.529 4.120 -0.001 0.000 0.288 172 V C -0.370 175.563 176.094 -0.268 0.000 1.016 172 V CA -0.414 61.797 62.300 -0.148 0.000 0.840 172 V CB 1.168 32.932 31.823 -0.099 0.000 0.994 172 V HN 0.373 nan 8.190 nan 0.000 0.431 173 F N 2.463 122.448 119.950 0.059 0.000 2.523 173 F HA 0.890 5.417 4.527 -0.001 0.000 0.329 173 F C 0.484 176.453 175.800 0.280 0.000 1.061 173 F CA -0.639 57.457 58.000 0.160 0.000 0.967 173 F CB 1.934 41.029 39.000 0.159 0.000 1.218 173 F HN 0.549 nan 8.300 nan 0.000 0.480 174 A N 1.805 124.886 122.820 0.435 0.000 2.475 174 A HA 0.719 5.038 4.320 -0.001 0.000 0.301 174 A C -1.539 175.860 177.584 -0.309 0.000 1.059 174 A CA -0.624 51.467 52.037 0.090 0.000 0.710 174 A CB 1.740 20.622 19.000 -0.198 0.000 1.288 174 A HN 0.661 nan 8.150 nan 0.000 0.408 175 N N 0.644 118.875 118.700 -0.781 0.000 2.369 175 N HA 0.255 4.995 4.740 -0.001 0.000 0.287 175 N C -0.327 174.800 175.510 -0.639 0.000 1.067 175 N CA -0.516 51.929 53.050 -1.009 0.000 0.888 175 N CB 1.213 38.483 38.487 -2.027 0.000 1.616 175 N HN 0.720 nan 8.380 nan 0.000 0.482 176 W N 0.392 121.529 121.300 -0.273 0.000 2.436 176 W HA 0.087 4.746 4.660 -0.001 0.000 0.284 176 W C 0.637 177.069 176.519 -0.146 0.000 1.225 176 W CA -0.148 57.104 57.345 -0.155 0.000 1.271 176 W CB 0.246 29.655 29.460 -0.086 0.000 1.114 176 W HN 0.417 nan 8.180 nan 0.000 0.559 177 D N 0.112 120.532 120.400 0.035 0.000 2.317 177 D HA 0.050 4.689 4.640 -0.001 0.000 0.252 177 D C 1.155 177.405 176.300 -0.084 0.000 1.174 177 D CA 0.107 54.122 54.000 0.026 0.000 0.866 177 D CB 1.973 42.841 40.800 0.114 0.000 1.127 177 D HN -0.202 nan 8.370 nan 0.000 0.467 178 V N 3.966 123.867 119.914 -0.022 0.000 2.515 178 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 178 V C 1.989 178.037 176.094 -0.077 0.000 1.058 178 V CA 1.532 63.811 62.300 -0.035 0.000 1.064 178 V CB -0.413 31.412 31.823 0.004 0.000 0.675 178 V HN 0.609 nan 8.190 nan 0.000 0.461 179 Q N -0.333 119.415 119.800 -0.087 0.000 2.360 179 Q HA 0.343 4.683 4.340 -0.001 0.000 0.202 179 Q C 0.900 176.570 176.000 -0.550 0.000 0.915 179 Q CA 0.169 55.888 55.803 -0.140 0.000 0.943 179 Q CB 0.374 29.152 28.738 0.068 0.000 1.064 179 Q HN 0.643 nan 8.270 nan 0.000 0.511 180 A N 3.056 125.439 122.820 -0.729 0.000 2.407 180 A HA 0.317 4.637 4.320 -0.001 0.000 0.248 180 A C -2.102 175.141 177.584 -0.568 0.000 1.082 180 A CA -1.165 50.161 52.037 -1.185 0.000 0.785 180 A CB -0.126 18.402 19.000 -0.785 0.000 1.020 180 A HN -0.004 nan 8.150 nan 0.000 0.489 181 P HA 0.075 nan 4.420 nan 0.000 0.269 181 P C -0.439 176.954 177.300 0.155 0.000 1.215 181 P CA -0.246 62.777 63.100 -0.128 0.000 0.780 181 P CB 0.439 32.060 31.700 -0.131 0.000 0.898 182 D N 1.866 122.328 120.400 0.103 0.000 2.354 182 D HA -0.087 4.553 4.640 -0.001 0.000 0.238 182 D C 1.263 177.506 176.300 -0.095 0.000 1.250 182 D CA -0.413 53.644 54.000 0.096 0.000 0.911 182 D CB 0.597 41.397 40.800 -0.000 0.000 1.163 182 D HN 0.109 nan 8.370 nan 0.000 0.456 183 L N 0.464 121.343 121.223 -0.574 0.000 2.012 183 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 183 L C 2.344 179.009 176.870 -0.341 0.000 1.073 183 L CA 1.805 56.114 54.840 -0.886 0.000 0.748 183 L CB -0.627 40.799 42.059 -1.055 0.000 0.891 183 L HN 0.396 nan 8.230 nan 0.000 0.431 184 E N -0.782 119.301 120.200 -0.195 0.000 2.038 184 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 184 E C 2.035 178.620 176.600 -0.025 0.000 1.000 184 E CA 2.114 58.464 56.400 -0.084 0.000 0.803 184 E CB -0.681 29.005 29.700 -0.024 0.000 0.750 184 E HN 0.556 nan 8.360 nan 0.000 0.448 185 T N 0.844 115.395 114.554 -0.004 0.000 2.788 185 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 185 T C 1.770 176.523 174.700 0.090 0.000 1.044 185 T CA 1.245 63.349 62.100 0.007 0.000 1.139 185 T CB -0.551 68.287 68.868 -0.051 0.000 0.867 185 T HN 0.226 nan 8.240 nan 0.000 0.454 186 Y N 1.814 122.137 120.300 0.039 0.000 2.165 186 Y HA -0.127 4.423 4.550 -0.001 0.000 0.286 186 Y C 1.952 178.106 175.900 0.424 0.000 1.155 186 Y CA 1.195 59.481 58.100 0.310 0.000 1.164 186 Y CB -0.426 38.194 38.460 0.267 0.000 0.978 186 Y HN 0.136 nan 8.280 nan 0.000 0.513 187 L N -0.953 120.397 121.223 0.212 0.000 2.044 187 L HA 0.065 4.405 4.340 -0.001 0.000 0.205 187 L C 2.023 179.011 176.870 0.197 0.000 1.075 187 L CA 0.733 55.599 54.840 0.042 0.000 0.747 187 L CB -1.241 40.678 42.059 -0.233 0.000 0.903 187 L HN 0.507 nan 8.230 nan 0.000 0.435 188 G N 1.269 110.160 108.800 0.152 0.000 2.531 188 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.274 188 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.274 188 G C 0.314 175.322 174.900 0.180 0.000 1.159 188 G CA 0.331 45.539 45.100 0.180 0.000 0.969 188 G HN 0.493 nan 8.290 nan 0.000 0.554 189 D N 1.379 121.938 120.400 0.265 0.000 2.336 189 D HA 0.420 5.059 4.640 -0.001 0.000 0.229 189 D C 1.908 178.412 176.300 0.340 0.000 1.061 189 D CA 1.462 55.629 54.000 0.280 0.000 0.875 189 D CB -0.386 40.618 40.800 0.340 0.000 0.904 189 D HN 1.036 nan 8.370 nan 0.000 0.525 190 A N 0.500 123.559 122.820 0.398 0.000 2.169 190 A HA 0.029 4.349 4.320 -0.001 0.000 0.212 190 A C 2.190 179.874 177.584 0.166 0.000 1.153 190 A CA -0.029 52.253 52.037 0.409 0.000 0.756 190 A CB -0.306 18.980 19.000 0.477 0.000 0.813 190 A HN 0.080 nan 8.150 nan 0.000 0.471 191 R N 0.055 120.579 120.500 0.040 0.000 2.083 191 R HA -0.120 4.220 4.340 -0.001 0.000 0.237 191 R C -0.792 175.522 176.300 0.023 0.000 1.137 191 R CA 1.786 57.866 56.100 -0.034 0.000 0.951 191 R CB -1.538 28.747 30.300 -0.025 0.000 0.851 191 R HN 0.355 nan 8.270 nan 0.000 0.434 192 P HA -0.162 nan 4.420 nan 0.000 0.218 192 P C 0.554 177.635 177.300 -0.366 0.000 1.148 192 P CA 1.397 64.325 63.100 -0.287 0.000 0.822 192 P CB -0.061 31.317 31.700 -0.536 0.000 0.784 193 Y N -2.057 118.154 120.300 -0.148 0.000 2.475 193 Y HA 0.056 4.606 4.550 -0.001 0.000 0.289 193 Y C 2.403 178.348 175.900 0.075 0.000 1.121 193 Y CA 0.585 58.605 58.100 -0.133 0.000 1.257 193 Y CB -0.737 37.590 38.460 -0.221 0.000 1.026 193 Y HN -0.126 nan 8.280 nan 0.000 0.555 194 M N -0.447 119.319 119.600 0.276 0.000 2.200 194 M HA -0.161 4.319 4.480 -0.001 0.000 0.265 194 M C 1.187 177.619 176.300 0.220 0.000 1.066 194 M CA 1.325 56.824 55.300 0.331 0.000 1.127 194 M CB -0.179 32.601 32.600 0.301 0.000 1.379 194 M HN 0.090 nan 8.290 nan 0.000 0.420 195 D N 0.378 120.879 120.400 0.169 0.000 2.182 195 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 195 D C 2.058 178.384 176.300 0.044 0.000 0.986 195 D CA 1.077 55.138 54.000 0.101 0.000 0.847 195 D CB -0.324 40.512 40.800 0.061 0.000 0.942 195 D HN 0.117 nan 8.370 nan 0.000 0.467 196 V N 0.736 120.674 119.914 0.041 0.000 2.380 196 V HA -0.276 3.844 4.120 -0.001 0.000 0.251 196 V C 2.330 178.517 176.094 0.155 0.000 1.063 196 V CA 1.695 64.028 62.300 0.055 0.000 1.055 196 V CB -0.386 31.500 31.823 0.104 0.000 0.657 196 V HN 0.280 nan 8.190 nan 0.000 0.455 197 M N -1.358 118.357 119.600 0.192 0.000 2.325 197 M HA 0.049 4.528 4.480 -0.001 0.000 0.265 197 M C 1.863 178.216 176.300 0.088 0.000 1.094 197 M CA 1.625 57.040 55.300 0.191 0.000 1.161 197 M CB 0.200 32.873 32.600 0.122 0.000 1.358 197 M HN 0.243 nan 8.290 nan 0.000 0.446 198 L N -1.181 120.076 121.223 0.057 0.000 2.357 198 L HA 0.073 4.413 4.340 -0.001 0.000 0.211 198 L C 0.887 177.762 176.870 0.009 0.000 1.075 198 L CA 0.341 55.202 54.840 0.034 0.000 0.830 198 L CB -0.044 42.044 42.059 0.048 0.000 0.996 198 L HN 0.120 nan 8.230 nan 0.000 0.467 199 D N -0.163 120.238 120.400 0.003 0.000 2.615 199 D HA 0.081 4.721 4.640 -0.001 0.000 0.236 199 D C 1.620 177.897 176.300 -0.038 0.000 1.233 199 D CA 0.071 54.057 54.000 -0.023 0.000 0.829 199 D CB 0.317 41.111 40.800 -0.009 0.000 1.024 199 D HN 0.042 nan 8.370 nan 0.000 0.490 200 R N -0.854 119.618 120.500 -0.047 0.000 2.127 200 R HA 0.079 4.418 4.340 -0.001 0.000 0.217 200 R C 0.908 177.166 176.300 -0.069 0.000 1.074 200 R CA 0.827 56.874 56.100 -0.088 0.000 0.991 200 R CB 0.181 30.412 30.300 -0.116 0.000 0.895 200 R HN 0.203 nan 8.270 nan 0.000 0.450 201 T N -2.984 111.547 114.554 -0.038 0.000 2.907 201 T HA 0.338 4.688 4.350 -0.001 0.000 0.292 201 T C -2.373 172.311 174.700 -0.026 0.000 1.043 201 T CA -2.173 59.911 62.100 -0.027 0.000 1.003 201 T CB 2.452 71.320 68.868 -0.000 0.000 1.084 201 T HN -0.286 nan 8.240 nan 0.000 0.483 202 P HA 0.023 nan 4.420 nan 0.000 0.216 202 P C 1.616 178.904 177.300 -0.021 0.000 1.150 202 P CA 1.262 64.345 63.100 -0.028 0.000 0.837 202 P CB -0.222 31.462 31.700 -0.026 0.000 0.786 203 A N -0.936 121.879 122.820 -0.009 0.000 2.121 203 A HA 0.318 4.638 4.320 -0.001 0.000 0.218 203 A C 1.338 178.926 177.584 0.006 0.000 1.154 203 A CA 1.228 53.265 52.037 -0.001 0.000 0.679 203 A CB -1.404 17.600 19.000 0.007 0.000 0.795 203 A HN 0.369 nan 8.150 nan 0.000 0.458 204 G N -1.520 107.283 108.800 0.004 0.000 2.741 204 G HA2 0.003 3.963 3.960 -0.001 0.000 0.222 204 G HA3 0.003 3.963 3.960 -0.001 0.000 0.222 204 G C 0.142 175.063 174.900 0.036 0.000 1.364 204 G CA 0.118 45.229 45.100 0.018 0.000 0.866 204 G HN 1.488 nan 8.290 nan 0.000 0.555 205 T N -2.932 111.665 114.554 0.072 0.000 2.881 205 T HA 0.734 5.083 4.350 -0.001 0.000 0.278 205 T C -0.035 174.655 174.700 -0.017 0.000 0.982 205 T CA -0.024 62.089 62.100 0.022 0.000 0.989 205 T CB 2.050 70.924 68.868 0.011 0.000 1.058 205 T HN 2.108 nan 8.240 nan 0.000 0.529 206 V N 0.222 120.022 119.914 -0.190 0.000 2.808 206 V HA 0.697 4.817 4.120 -0.001 0.000 0.308 206 V C -0.349 175.523 176.094 -0.370 0.000 1.099 206 V CA -0.882 61.261 62.300 -0.261 0.000 0.920 206 V CB 1.452 33.219 31.823 -0.094 0.000 1.014 206 V HN 1.441 nan 8.190 nan 0.000 0.425 207 A N 7.064 129.599 122.820 -0.476 0.000 2.450 207 A HA 0.614 4.934 4.320 -0.001 0.000 0.255 207 A C 0.002 177.467 177.584 -0.198 0.000 1.096 207 A CA -0.183 51.675 52.037 -0.298 0.000 0.778 207 A CB -0.048 18.663 19.000 -0.481 0.000 1.031 207 A HN 0.846 nan 8.150 nan 0.000 0.494 208 I N 2.370 122.897 120.570 -0.073 0.000 2.588 208 I HA 0.157 4.326 4.170 -0.001 0.000 0.283 208 I C 1.507 177.594 176.117 -0.050 0.000 1.119 208 I CA 0.164 61.440 61.300 -0.040 0.000 1.419 208 I CB 0.695 38.709 38.000 0.023 0.000 1.394 208 I HN 0.789 nan 8.210 nan 0.000 0.562 209 G N 4.167 112.932 108.800 -0.060 0.000 2.391 209 G HA2 0.389 4.349 3.960 -0.001 0.000 0.234 209 G HA3 0.389 4.349 3.960 -0.001 0.000 0.234 209 G C 0.298 175.202 174.900 0.008 0.000 1.284 209 G CA 0.421 45.489 45.100 -0.053 0.000 0.873 209 G HN 1.184 nan 8.290 nan 0.000 0.549 210 G N 0.274 109.089 108.800 0.025 0.000 2.788 210 G HA2 0.212 4.172 3.960 -0.001 0.000 0.686 210 G HA3 0.212 4.172 3.960 -0.001 0.000 0.686 210 G C -0.596 174.384 174.900 0.133 0.000 1.147 210 G CA -0.019 45.118 45.100 0.062 0.000 0.755 210 G HN 1.195 nan 8.290 nan 0.000 0.634 211 M N 1.898 121.557 119.600 0.098 0.000 2.106 211 M HA 0.445 4.925 4.480 -0.001 0.000 0.288 211 M C 0.137 176.475 176.300 0.065 0.000 0.941 211 M CA -0.583 54.792 55.300 0.126 0.000 0.934 211 M CB 1.306 33.933 32.600 0.045 0.000 1.551 211 M HN 0.652 nan 8.290 nan 0.000 0.437 212 Q N 3.871 123.781 119.800 0.184 0.000 2.313 212 Q HA 0.271 4.611 4.340 -0.001 0.000 0.266 212 Q C -1.040 175.114 176.000 0.257 0.000 0.989 212 Q CA 0.478 56.435 55.803 0.257 0.000 0.890 212 Q CB 0.907 29.896 28.738 0.419 0.000 1.200 212 Q HN 0.468 nan 8.270 nan 0.000 0.396 213 K N 3.159 123.689 120.400 0.216 0.000 2.545 213 K HA 0.454 4.774 4.320 -0.001 0.000 0.252 213 K C -1.460 175.386 176.600 0.410 0.000 0.948 213 K CA -0.510 55.830 56.287 0.088 0.000 0.827 213 K CB 1.229 33.507 32.500 -0.371 0.000 1.128 213 K HN 0.588 nan 8.250 nan 0.000 0.429 214 W N 0.173 121.572 121.300 0.165 0.000 3.047 214 W HA 0.688 5.348 4.660 -0.000 0.000 0.341 214 W C -1.667 174.994 176.519 0.236 0.000 1.225 214 W CA -1.172 56.279 57.345 0.177 0.000 1.150 214 W CB 0.602 30.155 29.460 0.155 0.000 1.470 214 W HN 0.041 nan 8.180 nan 0.000 0.578 215 V N 3.076 123.193 119.914 0.339 0.000 2.384 215 V HA 0.427 4.547 4.120 -0.001 0.000 0.287 215 V C -0.263 175.987 176.094 0.260 0.000 1.020 215 V CA -0.834 61.596 62.300 0.216 0.000 0.850 215 V CB 1.068 33.001 31.823 0.183 0.000 0.987 215 V HN 0.496 nan 8.190 nan 0.000 0.436 216 I N 7.366 128.066 120.570 0.217 0.000 2.406 216 I HA 0.384 4.553 4.170 -0.001 0.000 0.290 216 I C -2.181 174.045 176.117 0.182 0.000 0.999 216 I CA -2.088 59.365 61.300 0.257 0.000 1.124 216 I CB 2.673 40.894 38.000 0.368 0.000 1.289 216 I HN 0.419 nan 8.210 nan 0.000 0.441 217 P HA 0.074 nan 4.420 nan 0.000 0.241 217 P C -0.626 176.735 177.300 0.101 0.000 1.760 217 P CA -0.063 63.099 63.100 0.104 0.000 1.081 217 P CB -0.426 31.323 31.700 0.083 0.000 1.975 218 C N 0.321 119.688 119.300 0.111 0.000 3.173 218 C HA 0.511 4.970 4.460 -0.001 0.000 0.310 218 C C -0.117 174.933 174.990 0.099 0.000 1.306 218 C CA -1.207 57.869 59.018 0.096 0.000 1.426 218 C CB 1.309 29.110 27.740 0.100 0.000 1.800 218 C HN 0.319 nan 8.230 nan 0.000 0.470 219 N N 1.585 120.383 118.700 0.163 0.000 2.479 219 N HA 0.052 4.792 4.740 -0.001 0.000 0.257 219 N C 1.182 176.661 175.510 -0.053 0.000 1.232 219 N CA 0.364 53.476 53.050 0.103 0.000 0.920 219 N CB 0.695 39.223 38.487 0.068 0.000 1.105 219 N HN 1.011 nan 8.380 nan 0.000 0.444 220 W N 4.394 125.643 121.300 -0.084 0.000 2.402 220 W HA -0.040 4.620 4.660 -0.001 0.000 0.286 220 W C 0.948 177.238 176.519 -0.382 0.000 1.221 220 W CA 0.286 57.503 57.345 -0.214 0.000 1.257 220 W CB -0.510 28.960 29.460 0.017 0.000 1.120 220 W HN 0.508 nan 8.180 nan 0.000 0.551 221 K N 0.372 120.076 120.400 -1.159 0.000 2.147 221 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 221 K C 1.939 178.109 176.600 -0.716 0.000 1.049 221 K CA 1.735 57.323 56.287 -1.164 0.000 0.936 221 K CB -0.684 31.096 32.500 -1.201 0.000 0.722 221 K HN 0.070 nan 8.250 nan 0.000 0.446 222 F N 0.961 120.522 119.950 -0.649 0.000 2.126 222 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 222 F C 2.553 177.711 175.800 -1.070 0.000 1.096 222 F CA 1.091 58.602 58.000 -0.816 0.000 1.255 222 F CB -0.255 38.119 39.000 -1.044 0.000 0.997 222 F HN 0.071 nan 8.300 nan 0.000 0.479 223 A N -0.115 121.942 122.820 -1.270 0.000 1.872 223 A HA -0.004 4.316 4.320 -0.001 0.000 0.214 223 A C 2.325 179.349 177.584 -0.933 0.000 1.187 223 A CA 1.407 52.455 52.037 -1.648 0.000 0.614 223 A CB -1.223 16.254 19.000 -2.538 0.000 0.826 223 A HN 0.297 nan 8.150 nan 0.000 0.442 224 A N -0.447 121.932 122.820 -0.736 0.000 1.933 224 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 224 A C 2.064 179.614 177.584 -0.056 0.000 1.175 224 A CA 1.747 53.673 52.037 -0.186 0.000 0.628 224 A CB -0.484 18.508 19.000 -0.013 0.000 0.814 224 A HN 0.629 nan 8.150 nan 0.000 0.444 225 E N -0.559 119.523 120.200 -0.197 0.000 2.072 225 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 225 E C 2.204 178.820 176.600 0.028 0.000 0.985 225 E CA 1.203 57.531 56.400 -0.120 0.000 0.801 225 E CB -0.187 29.428 29.700 -0.142 0.000 0.750 225 E HN 0.763 nan 8.360 nan 0.000 0.452 226 Q N -0.593 119.248 119.800 0.069 0.000 2.096 226 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 226 Q C 1.713 177.775 176.000 0.103 0.000 0.982 226 Q CA 1.461 57.337 55.803 0.122 0.000 0.850 226 Q CB -0.072 28.821 28.738 0.259 0.000 0.901 226 Q HN 0.263 nan 8.270 nan 0.000 0.422 227 F N -1.067 118.934 119.950 0.085 0.000 2.710 227 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 227 F C 2.279 178.206 175.800 0.211 0.000 1.137 227 F CA 0.205 58.297 58.000 0.152 0.000 1.444 227 F CB -0.366 38.804 39.000 0.283 0.000 1.111 227 F HN 0.277 nan 8.300 nan 0.000 0.580 228 C N -1.576 117.894 119.300 0.283 0.000 2.492 228 C HA 0.066 4.526 4.460 -0.001 0.000 0.279 228 C C 2.491 177.615 174.990 0.223 0.000 1.335 228 C CA 1.462 60.607 59.018 0.212 0.000 1.734 228 C CB -0.693 27.105 27.740 0.096 0.000 2.027 228 C HN 0.445 nan 8.230 nan 0.000 0.496 229 S N -1.793 114.000 115.700 0.154 0.000 2.648 229 S HA 0.135 4.605 4.470 -0.001 0.000 0.270 229 S C -0.405 174.228 174.600 0.055 0.000 1.034 229 S CA 0.076 58.358 58.200 0.137 0.000 1.376 229 S CB -0.398 62.831 63.200 0.048 0.000 1.227 229 S HN 0.525 nan 8.310 nan 0.000 0.676 230 D N 1.898 122.237 120.400 -0.102 0.000 2.638 230 D HA 0.332 4.972 4.640 -0.001 0.000 0.245 230 D C 0.689 177.009 176.300 0.034 0.000 1.176 230 D CA -0.254 53.769 54.000 0.038 0.000 0.996 230 D CB 0.697 41.562 40.800 0.108 0.000 1.012 230 D HN 0.319 nan 8.370 nan 0.000 0.515 231 M N 1.909 121.520 119.600 0.017 0.000 2.349 231 M HA -0.000 4.479 4.480 -0.001 0.000 0.266 231 M C 1.452 177.944 176.300 0.319 0.000 1.076 231 M CA 1.038 56.385 55.300 0.078 0.000 1.126 231 M CB -0.328 32.247 32.600 -0.043 0.000 1.392 231 M HN 0.447 nan 8.290 nan 0.000 0.440 232 Y N 0.365 120.828 120.300 0.271 0.000 2.139 232 Y HA -0.435 4.114 4.550 -0.000 0.000 0.282 232 Y C 2.641 178.564 175.900 0.039 0.000 1.179 232 Y CA 2.251 60.426 58.100 0.125 0.000 1.161 232 Y CB -0.352 38.160 38.460 0.087 0.000 0.970 232 Y HN 0.568 nan 8.280 nan 0.000 0.511 233 H N -0.978 118.097 119.070 0.008 0.000 2.389 233 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 233 H C 2.031 177.339 175.328 -0.034 0.000 1.081 233 H CA 1.356 57.341 56.048 -0.105 0.000 1.345 233 H CB -0.639 29.098 29.762 -0.042 0.000 1.393 233 H HN 0.420 nan 8.280 nan 0.000 0.520 234 A N 1.107 123.504 122.820 -0.705 0.000 1.970 234 A HA 0.117 4.436 4.320 -0.001 0.000 0.216 234 A C 2.665 180.277 177.584 0.047 0.000 1.170 234 A CA 0.855 52.752 52.037 -0.233 0.000 0.645 234 A CB -0.907 18.028 19.000 -0.109 0.000 0.816 234 A HN 0.581 nan 8.150 nan 0.000 0.447 235 G N -0.930 107.936 108.800 0.110 0.000 2.848 235 G HA2 0.196 4.156 3.960 -0.001 0.000 0.208 235 G HA3 0.196 4.156 3.960 -0.001 0.000 0.208 235 G C 1.082 175.946 174.900 -0.061 0.000 1.152 235 G CA 1.596 46.805 45.100 0.181 0.000 0.789 235 G HN 0.635 nan 8.290 nan 0.000 0.531 236 T N -2.845 111.609 114.554 -0.167 0.000 2.709 236 T HA 0.170 4.520 4.350 -0.001 0.000 0.174 236 T C 2.044 176.651 174.700 -0.155 0.000 0.774 236 T CA 1.368 63.333 62.100 -0.225 0.000 1.309 236 T CB 0.170 68.780 68.868 -0.430 0.000 2.586 236 T HN 0.054 nan 8.240 nan 0.000 0.401 237 T N -1.275 113.169 114.554 -0.183 0.000 2.978 237 T HA 0.175 4.524 4.350 -0.001 0.000 0.248 237 T C 2.043 176.646 174.700 -0.161 0.000 1.018 237 T CA 0.791 62.802 62.100 -0.148 0.000 1.026 237 T CB -0.882 67.899 68.868 -0.145 0.000 1.032 237 T HN 0.380 nan 8.240 nan 0.000 0.485 238 T N 1.688 116.118 114.554 -0.207 0.000 2.720 238 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 238 T C 1.116 175.587 174.700 -0.383 0.000 1.037 238 T CA 1.388 63.300 62.100 -0.313 0.000 1.144 238 T CB -0.363 68.299 68.868 -0.344 0.000 0.864 238 T HN 0.502 nan 8.240 nan 0.000 0.444 239 H N 0.283 119.296 119.070 -0.094 0.000 2.487 239 H HA 0.379 4.935 4.556 -0.001 0.000 0.290 239 H C 1.645 176.824 175.328 -0.247 0.000 1.081 239 H CA -0.242 55.687 56.048 -0.199 0.000 1.116 239 H CB -0.231 29.487 29.762 -0.074 0.000 1.560 239 H HN 0.294 nan 8.280 nan 0.000 0.548 240 L N 0.578 121.746 121.223 -0.093 0.000 2.042 240 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 240 L C 2.506 179.297 176.870 -0.133 0.000 1.076 240 L CA 1.869 56.653 54.840 -0.093 0.000 0.749 240 L CB -0.369 41.640 42.059 -0.084 0.000 0.893 240 L HN 0.273 nan 8.230 nan 0.000 0.432 241 S N -0.583 115.020 115.700 -0.161 0.000 2.428 241 S HA -0.051 4.419 4.470 -0.001 0.000 0.230 241 S C 2.025 176.468 174.600 -0.261 0.000 1.014 241 S CA 0.675 58.772 58.200 -0.171 0.000 0.957 241 S CB -0.714 62.399 63.200 -0.145 0.000 0.784 241 S HN 0.423 nan 8.310 nan 0.000 0.499 242 G N 2.112 110.637 108.800 -0.457 0.000 2.394 242 G HA2 0.015 3.974 3.960 -0.001 0.000 0.214 242 G HA3 0.015 3.974 3.960 -0.001 0.000 0.214 242 G C 1.382 175.897 174.900 -0.641 0.000 1.176 242 G CA 0.769 45.332 45.100 -0.894 0.000 0.786 242 G HN 0.544 nan 8.290 nan 0.000 0.533 243 I N 0.229 120.554 120.570 -0.409 0.000 2.208 243 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 243 I C 2.564 178.653 176.117 -0.047 0.000 1.097 243 I CA 0.575 61.852 61.300 -0.039 0.000 1.363 243 I CB -0.196 37.821 38.000 0.029 0.000 1.051 243 I HN 0.143 nan 8.210 nan 0.000 0.413 244 L N 0.999 122.166 121.223 -0.093 0.000 2.127 244 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 244 L C 2.501 179.334 176.870 -0.062 0.000 1.089 244 L CA 1.992 56.791 54.840 -0.069 0.000 0.757 244 L CB -0.537 41.474 42.059 -0.079 0.000 0.899 244 L HN 0.207 nan 8.230 nan 0.000 0.434 245 A N -1.036 121.731 122.820 -0.088 0.000 2.014 245 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 245 A C 2.165 179.735 177.584 -0.023 0.000 1.163 245 A CA 1.187 53.184 52.037 -0.066 0.000 0.652 245 A CB -1.089 17.854 19.000 -0.096 0.000 0.808 245 A HN 0.498 nan 8.150 nan 0.000 0.449 246 G N -0.392 108.411 108.800 0.005 0.000 2.939 246 G HA2 0.369 4.329 3.960 -0.001 0.000 0.210 246 G HA3 0.369 4.329 3.960 -0.001 0.000 0.210 246 G C 0.611 175.521 174.900 0.017 0.000 1.160 246 G CA 0.477 45.597 45.100 0.033 0.000 0.770 246 G HN 0.667 nan 8.290 nan 0.000 0.543 247 I N -2.052 118.521 120.570 0.005 0.000 2.577 247 I HA 0.609 4.779 4.170 -0.001 0.000 0.305 247 I C -2.605 173.510 176.117 -0.004 0.000 0.986 247 I CA -2.925 58.376 61.300 0.002 0.000 1.189 247 I CB 1.491 39.491 38.000 -0.000 0.000 1.355 247 I HN -0.286 nan 8.210 nan 0.000 0.476 248 P HA 0.094 nan 4.420 nan 0.000 0.265 248 P C -2.004 175.291 177.300 -0.008 0.000 1.187 248 P CA -0.824 62.274 63.100 -0.004 0.000 0.766 248 P CB -0.127 31.572 31.700 -0.001 0.000 0.820 249 P HA -0.175 nan 4.420 nan 0.000 0.220 249 P C 0.693 177.986 177.300 -0.012 0.000 1.144 249 P CA 1.450 64.541 63.100 -0.013 0.000 0.800 249 P CB 0.251 31.943 31.700 -0.013 0.000 0.772 250 E N -0.655 119.540 120.200 -0.009 0.000 2.385 250 E HA 0.056 4.406 4.350 -0.001 0.000 0.194 250 E C 1.260 177.855 176.600 -0.008 0.000 1.013 250 E CA 0.387 56.782 56.400 -0.008 0.000 0.866 250 E CB -0.341 29.355 29.700 -0.006 0.000 0.832 250 E HN 0.445 nan 8.360 nan 0.000 0.500 251 M N 0.296 119.891 119.600 -0.009 0.000 2.508 251 M HA 0.493 4.973 4.480 -0.001 0.000 0.327 251 M C -0.848 175.444 176.300 -0.013 0.000 1.160 251 M CA -1.069 54.225 55.300 -0.009 0.000 0.980 251 M CB 1.887 34.484 32.600 -0.005 0.000 1.693 251 M HN -0.251 nan 8.290 nan 0.000 0.452 252 D N 2.565 122.957 120.400 -0.013 0.000 2.589 252 D HA 0.334 4.974 4.640 -0.001 0.000 0.268 252 D C 0.714 177.004 176.300 -0.017 0.000 1.182 252 D CA -0.733 53.256 54.000 -0.018 0.000 1.087 252 D CB 0.443 41.232 40.800 -0.019 0.000 1.186 252 D HN 0.764 nan 8.370 nan 0.000 0.620 253 L N -0.100 121.110 121.223 -0.021 0.000 2.362 253 L HA -0.093 4.246 4.340 -0.001 0.000 0.219 253 L C 2.099 178.961 176.870 -0.013 0.000 1.134 253 L CA 1.222 56.050 54.840 -0.019 0.000 0.807 253 L CB -0.498 41.545 42.059 -0.027 0.000 0.927 253 L HN 0.419 nan 8.230 nan 0.000 0.447 254 S N -1.551 114.141 115.700 -0.012 0.000 2.555 254 S HA -0.126 4.343 4.470 -0.001 0.000 0.230 254 S C 1.645 176.243 174.600 -0.005 0.000 0.978 254 S CA 0.416 58.611 58.200 -0.008 0.000 0.934 254 S CB 0.029 63.224 63.200 -0.009 0.000 0.766 254 S HN 0.379 nan 8.310 nan 0.000 0.533 255 Q N 0.876 120.673 119.800 -0.005 0.000 2.319 255 Q HA 0.518 4.857 4.340 -0.001 0.000 0.209 255 Q C 0.418 176.418 176.000 -0.000 0.000 0.884 255 Q CA 0.454 56.256 55.803 -0.002 0.000 0.938 255 Q CB 0.618 29.355 28.738 -0.002 0.000 1.098 255 Q HN 0.653 nan 8.270 nan 0.000 0.517 256 A N 0.910 123.729 122.820 -0.002 0.000 2.276 256 A HA 0.331 4.651 4.320 -0.001 0.000 0.300 256 A C -0.541 177.044 177.584 0.001 0.000 1.235 256 A CA -0.350 51.688 52.037 0.001 0.000 0.867 256 A CB 0.357 19.359 19.000 0.002 0.000 1.137 256 A HN 0.181 nan 8.150 nan 0.000 0.527 257 Q N 2.337 122.136 119.800 -0.000 0.000 2.261 257 Q HA 0.452 4.791 4.340 -0.001 0.000 0.252 257 Q C -0.756 175.240 176.000 -0.007 0.000 0.915 257 Q CA -0.414 55.389 55.803 -0.001 0.000 0.915 257 Q CB 0.695 29.432 28.738 -0.001 0.000 1.204 257 Q HN 0.727 nan 8.270 nan 0.000 0.421 258 I N 6.401 126.976 120.570 0.008 0.000 2.517 258 I HA 0.131 4.301 4.170 -0.001 0.000 0.285 258 I C -1.945 174.172 176.117 0.001 0.000 1.106 258 I CA -1.873 59.441 61.300 0.022 0.000 1.402 258 I CB 0.457 38.489 38.000 0.054 0.000 1.399 258 I HN 0.446 nan 8.210 nan 0.000 0.535 259 P HA 0.161 nan 4.420 nan 0.000 0.282 259 P C 0.379 177.684 177.300 0.009 0.000 1.262 259 P CA -0.278 62.652 63.100 -0.284 0.000 0.773 259 P CB 0.885 31.945 31.700 -1.067 0.000 0.879 260 T N -1.124 113.497 114.554 0.112 0.000 2.975 260 T HA 0.209 4.559 4.350 -0.001 0.000 0.261 260 T C 0.425 175.298 174.700 0.289 0.000 0.984 260 T CA -0.138 62.152 62.100 0.317 0.000 0.911 260 T CB 0.065 69.121 68.868 0.313 0.000 1.127 260 T HN 0.143 nan 8.240 nan 0.000 0.514 261 K N 1.538 122.056 120.400 0.197 0.000 2.211 261 K HA 0.670 4.989 4.320 -0.001 0.000 0.275 261 K C 0.028 176.736 176.600 0.179 0.000 1.024 261 K CA -0.463 55.951 56.287 0.212 0.000 0.887 261 K CB 1.532 34.137 32.500 0.174 0.000 1.084 261 K HN 0.446 nan 8.250 nan 0.000 0.463 262 G N 1.929 110.759 108.800 0.050 0.000 2.315 262 G HA2 0.107 4.067 3.960 -0.001 0.000 0.294 262 G HA3 0.107 4.067 3.960 -0.001 0.000 0.294 262 G C -1.808 172.785 174.900 -0.513 0.000 1.300 262 G CA -0.820 44.143 45.100 -0.228 0.000 0.843 262 G HN 0.497 nan 8.290 nan 0.000 0.527 263 N N -0.219 117.806 118.700 -1.125 0.000 2.416 263 N HA 0.483 5.223 4.740 -0.001 0.000 0.276 263 N C -1.319 173.139 175.510 -1.754 0.000 1.261 263 N CA -0.583 51.727 53.050 -1.232 0.000 0.790 263 N CB 2.671 40.531 38.487 -1.045 0.000 1.554 263 N HN 0.649 nan 8.380 nan 0.000 0.481 264 Q N 0.933 120.105 119.800 -1.047 0.000 2.365 264 Q HA 0.482 4.821 4.340 -0.001 0.000 0.269 264 Q C -1.702 174.056 176.000 -0.404 0.000 1.061 264 Q CA -0.658 54.675 55.803 -0.784 0.000 0.816 264 Q CB 2.100 30.567 28.738 -0.451 0.000 1.325 264 Q HN 0.551 nan 8.270 nan 0.000 0.446 265 F N 2.874 122.584 119.950 -0.400 0.000 2.507 265 F HA 0.545 5.072 4.527 -0.001 0.000 0.325 265 F C -1.232 174.485 175.800 -0.138 0.000 1.116 265 F CA -0.830 57.050 58.000 -0.199 0.000 0.930 265 F CB 1.345 40.167 39.000 -0.296 0.000 1.146 265 F HN 0.490 nan 8.300 nan 0.000 0.447 266 R N 5.164 125.154 120.500 -0.850 0.000 2.343 266 R HA 0.753 5.092 4.340 -0.001 0.000 0.320 266 R C -0.832 174.749 176.300 -1.198 0.000 0.956 266 R CA -0.707 54.888 56.100 -0.841 0.000 0.836 266 R CB 1.188 31.254 30.300 -0.391 0.000 1.151 266 R HN 0.921 nan 8.270 nan 0.000 0.450 267 A N 3.521 125.713 122.820 -1.046 0.000 2.511 267 A HA 0.280 4.599 4.320 -0.001 0.000 0.242 267 A C 1.287 178.742 177.584 -0.214 0.000 1.069 267 A CA 0.530 52.280 52.037 -0.478 0.000 0.763 267 A CB 0.421 19.338 19.000 -0.138 0.000 1.001 267 A HN 1.051 nan 8.150 nan 0.000 0.498 268 A N 2.051 124.884 122.820 0.023 0.000 1.908 268 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 268 A C 0.658 178.314 177.584 0.118 0.000 1.181 268 A CA 1.638 53.725 52.037 0.082 0.000 0.627 268 A CB -0.255 18.843 19.000 0.163 0.000 0.818 268 A HN 1.222 nan 8.150 nan 0.000 0.445 269 W N -3.072 118.162 121.300 -0.110 0.000 3.129 269 W HA 0.466 5.126 4.660 -0.000 0.000 0.333 269 W C 0.431 176.665 176.519 -0.474 0.000 1.141 269 W CA 0.213 57.443 57.345 -0.191 0.000 1.224 269 W CB 1.368 30.787 29.460 -0.069 0.000 1.393 269 W HN 0.718 nan 8.180 nan 0.000 0.499 270 G N 1.682 109.482 108.800 -1.667 0.000 2.617 270 G HA2 0.196 4.156 3.960 -0.001 0.000 0.197 270 G HA3 0.196 4.156 3.960 -0.001 0.000 0.197 270 G C 0.929 174.519 174.900 -2.183 0.000 1.017 270 G CA 0.491 44.184 45.100 -2.346 0.000 0.713 270 G HN 2.079 nan 8.290 nan 0.000 0.481 271 G N 0.181 108.160 108.800 -1.367 0.000 2.132 271 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.234 271 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.234 271 G C 0.240 174.876 174.900 -0.440 0.000 0.989 271 G CA 0.812 45.414 45.100 -0.831 0.000 0.676 271 G HN 1.324 nan 8.290 nan 0.000 0.522 272 H N 0.279 119.208 119.070 -0.234 0.000 2.603 272 H HA 0.641 5.196 4.556 -0.001 0.000 0.370 272 H C 0.830 176.089 175.328 -0.114 0.000 1.225 272 H CA 0.393 56.408 56.048 -0.056 0.000 1.410 272 H CB 1.260 31.042 29.762 0.034 0.000 1.495 272 H HN 0.981 nan 8.280 nan 0.000 0.602 273 G N -0.940 107.934 108.800 0.122 0.000 2.616 273 G HA2 0.402 4.361 3.960 -0.001 0.000 0.294 273 G HA3 0.402 4.361 3.960 -0.001 0.000 0.294 273 G C -1.395 173.572 174.900 0.111 0.000 1.489 273 G CA -0.438 44.673 45.100 0.019 0.000 0.836 273 G HN 0.628 nan 8.290 nan 0.000 0.527 274 S N -0.937 114.824 115.700 0.102 0.000 2.540 274 S HA 0.874 5.344 4.470 -0.001 0.000 0.275 274 S C -0.093 174.370 174.600 -0.229 0.000 1.123 274 S CA 0.140 58.322 58.200 -0.029 0.000 0.907 274 S CB 1.685 64.883 63.200 -0.003 0.000 1.081 274 S HN 1.774 nan 8.310 nan 0.000 0.476 275 G N 2.251 110.601 108.800 -0.750 0.000 2.571 275 G HA2 0.782 4.741 3.960 -0.001 0.000 0.304 275 G HA3 0.782 4.741 3.960 -0.001 0.000 0.304 275 G C -1.596 172.934 174.900 -0.616 0.000 1.314 275 G CA -0.796 43.752 45.100 -0.922 0.000 0.975 275 G HN 0.881 nan 8.290 nan 0.000 0.485 276 W N 0.525 121.468 121.300 -0.595 0.000 3.213 276 W HA 0.693 5.353 4.660 -0.001 0.000 0.318 276 W C -1.879 174.379 176.519 -0.435 0.000 1.248 276 W CA -1.977 55.092 57.345 -0.460 0.000 1.187 276 W CB 0.847 30.124 29.460 -0.305 0.000 1.403 276 W HN 0.519 nan 8.180 nan 0.000 0.556 277 Y N 1.255 121.565 120.300 0.017 0.000 2.301 277 Y HA 0.552 5.101 4.550 -0.001 0.000 0.325 277 Y C 0.230 176.230 175.900 0.168 0.000 1.203 277 Y CA -1.136 56.958 58.100 -0.009 0.000 1.255 277 Y CB 1.639 40.108 38.460 0.014 0.000 1.232 277 Y HN 0.205 nan 8.280 nan 0.000 0.501 278 V N 3.089 123.203 119.914 0.333 0.000 2.409 278 V HA 0.159 4.279 4.120 -0.001 0.000 0.291 278 V C -0.723 175.517 176.094 0.242 0.000 1.020 278 V CA -1.052 61.448 62.300 0.332 0.000 0.848 278 V CB 1.181 33.225 31.823 0.368 0.000 0.990 278 V HN 0.907 nan 8.190 nan 0.000 0.430 279 D N 3.943 124.473 120.400 0.217 0.000 2.760 279 D HA -0.153 4.487 4.640 -0.001 0.000 0.244 279 D C 0.113 176.477 176.300 0.107 0.000 1.123 279 D CA 0.862 54.954 54.000 0.154 0.000 0.719 279 D CB -0.341 40.542 40.800 0.138 0.000 1.045 279 D HN 0.834 nan 8.370 nan 0.000 0.426 280 E N -0.611 119.649 120.200 0.100 0.000 3.132 280 E HA 0.220 4.570 4.350 -0.001 0.000 0.241 280 E C -1.904 174.727 176.600 0.051 0.000 1.196 280 E CA -1.270 55.147 56.400 0.028 0.000 0.869 280 E CB 1.202 30.840 29.700 -0.103 0.000 1.387 280 E HN -0.019 nan 8.360 nan 0.000 0.393 281 P HA -0.099 nan 4.420 nan 0.000 0.222 281 P C 1.361 178.689 177.300 0.047 0.000 1.147 281 P CA 0.797 63.941 63.100 0.074 0.000 0.790 281 P CB 0.398 32.144 31.700 0.076 0.000 0.780 282 G N -0.002 108.813 108.800 0.025 0.000 2.448 282 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 282 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 282 G C 1.631 176.538 174.900 0.011 0.000 1.135 282 G CA 0.994 46.102 45.100 0.012 0.000 0.784 282 G HN 0.410 nan 8.290 nan 0.000 0.543 283 S N 0.258 115.964 115.700 0.010 0.000 2.395 283 S HA 0.025 4.494 4.470 -0.001 0.000 0.225 283 S C 2.195 176.849 174.600 0.089 0.000 1.027 283 S CA 0.998 59.222 58.200 0.040 0.000 0.965 283 S CB -0.242 62.960 63.200 0.003 0.000 0.812 283 S HN 0.189 nan 8.310 nan 0.000 0.482 284 L N 0.837 122.119 121.223 0.097 0.000 2.156 284 L HA 0.294 4.634 4.340 -0.001 0.000 0.208 284 L C 2.141 179.005 176.870 -0.010 0.000 1.095 284 L CA 1.147 56.048 54.840 0.102 0.000 0.770 284 L CB -0.784 41.316 42.059 0.068 0.000 0.914 284 L HN 0.381 nan 8.230 nan 0.000 0.439 285 L N 0.053 121.268 121.223 -0.012 0.000 2.056 285 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 285 L C 2.458 179.285 176.870 -0.072 0.000 1.078 285 L CA 2.003 56.816 54.840 -0.045 0.000 0.749 285 L CB -0.988 41.065 42.059 -0.011 0.000 0.901 285 L HN 0.251 nan 8.230 nan 0.000 0.433 286 A N -1.534 121.264 122.820 -0.038 0.000 2.015 286 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 286 A C 2.106 179.652 177.584 -0.063 0.000 1.163 286 A CA 1.850 53.877 52.037 -0.017 0.000 0.646 286 A CB -0.654 18.369 19.000 0.039 0.000 0.806 286 A HN 0.336 nan 8.150 nan 0.000 0.448 287 V N -1.340 118.459 119.914 -0.193 0.000 2.521 287 V HA 0.003 4.123 4.120 -0.001 0.000 0.239 287 V C 2.142 177.958 176.094 -0.464 0.000 1.053 287 V CA 1.303 63.349 62.300 -0.423 0.000 1.073 287 V CB -0.283 31.054 31.823 -0.810 0.000 0.746 287 V HN 0.451 nan 8.190 nan 0.000 0.476 288 M N -0.340 118.973 119.600 -0.479 0.000 2.337 288 M HA 0.378 4.858 4.480 -0.001 0.000 0.256 288 M C 1.001 176.674 176.300 -1.045 0.000 1.075 288 M CA 0.891 55.770 55.300 -0.702 0.000 1.024 288 M CB -0.000 32.381 32.600 -0.365 0.000 1.429 288 M HN 0.511 nan 8.290 nan 0.000 0.497 289 G N 1.935 110.362 108.800 -0.623 0.000 2.795 289 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.664 289 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.664 289 G C -2.231 172.566 174.900 -0.172 0.000 1.381 289 G CA -0.520 44.376 45.100 -0.340 0.000 0.853 289 G HN 0.122 nan 8.290 nan 0.000 0.545 290 P HA -0.051 nan 4.420 nan 0.000 0.217 290 P C 1.557 178.862 177.300 0.008 0.000 1.151 290 P CA 1.608 64.701 63.100 -0.013 0.000 0.828 290 P CB 0.047 31.754 31.700 0.010 0.000 0.788 291 K N -0.320 120.082 120.400 0.003 0.000 2.057 291 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 291 K C 2.118 178.746 176.600 0.047 0.000 1.050 291 K CA 1.010 57.317 56.287 0.033 0.000 0.935 291 K CB -0.546 31.971 32.500 0.027 0.000 0.715 291 K HN -0.028 nan 8.250 nan 0.000 0.439 292 V N 1.177 121.054 119.914 -0.062 0.000 2.453 292 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 292 V C 2.042 178.206 176.094 0.117 0.000 1.048 292 V CA 1.951 64.195 62.300 -0.093 0.000 1.049 292 V CB -0.524 31.022 31.823 -0.462 0.000 0.672 292 V HN 0.384 nan 8.190 nan 0.000 0.457 293 T N -0.773 113.814 114.554 0.054 0.000 2.746 293 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 293 T C 1.943 176.755 174.700 0.188 0.000 1.039 293 T CA 1.221 63.392 62.100 0.118 0.000 1.142 293 T CB -0.229 68.670 68.868 0.052 0.000 0.866 293 T HN 0.359 nan 8.240 nan 0.000 0.444 294 Q N -0.209 119.685 119.800 0.157 0.000 2.172 294 Q HA 0.012 4.352 4.340 -0.001 0.000 0.200 294 Q C 1.967 178.089 176.000 0.203 0.000 0.964 294 Q CA 0.982 56.878 55.803 0.154 0.000 0.855 294 Q CB -0.399 28.409 28.738 0.116 0.000 0.918 294 Q HN 0.683 nan 8.270 nan 0.000 0.444 295 Y N -0.461 119.924 120.300 0.143 0.000 2.242 295 Y HA -0.208 4.342 4.550 -0.001 0.000 0.291 295 Y C 1.994 178.028 175.900 0.224 0.000 1.137 295 Y CA 1.327 59.532 58.100 0.175 0.000 1.181 295 Y CB -0.144 38.448 38.460 0.220 0.000 0.989 295 Y HN 0.209 nan 8.280 nan 0.000 0.527 296 W N 0.687 122.066 121.300 0.131 0.000 2.453 296 W HA -0.129 4.530 4.660 -0.000 0.000 0.289 296 W C 1.877 178.395 176.519 -0.002 0.000 1.215 296 W CA 2.336 59.720 57.345 0.066 0.000 1.297 296 W CB -0.202 29.348 29.460 0.151 0.000 1.113 296 W HN 0.289 nan 8.180 nan 0.000 0.551 297 T N -2.451 112.219 114.554 0.193 0.000 3.034 297 T HA 0.096 4.445 4.350 -0.001 0.000 0.248 297 T C 0.412 175.122 174.700 0.017 0.000 1.040 297 T CA 0.324 62.490 62.100 0.110 0.000 1.107 297 T CB 0.379 69.349 68.868 0.170 0.000 0.932 297 T HN -0.219 nan 8.240 nan 0.000 0.474 298 E N 0.587 120.796 120.200 0.015 0.000 2.336 298 E HA 0.618 4.968 4.350 -0.001 0.000 0.267 298 E C 0.317 176.897 176.600 -0.033 0.000 0.906 298 E CA -0.229 56.168 56.400 -0.004 0.000 0.781 298 E CB 1.739 31.455 29.700 0.027 0.000 1.261 298 E HN 0.561 nan 8.360 nan 0.000 0.436 299 G N 1.364 110.144 108.800 -0.033 0.000 2.710 299 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.668 299 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.668 299 G C -2.173 172.685 174.900 -0.070 0.000 1.320 299 G CA -0.473 44.606 45.100 -0.034 0.000 0.860 299 G HN 0.397 nan 8.290 nan 0.000 0.538 300 P HA -0.132 nan 4.420 nan 0.000 0.216 300 P C 2.281 179.516 177.300 -0.108 0.000 1.157 300 P CA 3.392 66.456 63.100 -0.060 0.000 0.880 300 P CB -0.105 31.579 31.700 -0.027 0.000 0.791 301 A N -0.621 122.103 122.820 -0.159 0.000 1.930 301 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 301 A C 2.297 179.675 177.584 -0.343 0.000 1.175 301 A CA 1.909 53.788 52.037 -0.265 0.000 0.627 301 A CB -1.465 17.272 19.000 -0.439 0.000 0.815 301 A HN 0.206 nan 8.150 nan 0.000 0.443 302 A N -0.208 122.407 122.820 -0.342 0.000 1.929 302 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 302 A C 1.883 179.324 177.584 -0.238 0.000 1.176 302 A CA 1.468 53.306 52.037 -0.332 0.000 0.628 302 A CB -0.393 18.453 19.000 -0.256 0.000 0.816 302 A HN 0.603 nan 8.150 nan 0.000 0.444 303 E N -0.784 119.316 120.200 -0.168 0.000 2.152 303 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 303 E C 1.839 178.368 176.600 -0.120 0.000 0.983 303 E CA 0.824 57.151 56.400 -0.123 0.000 0.818 303 E CB -0.141 29.507 29.700 -0.086 0.000 0.758 303 E HN 0.492 nan 8.360 nan 0.000 0.467 304 L N 0.790 121.936 121.223 -0.129 0.000 2.093 304 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 304 L C 2.167 178.961 176.870 -0.127 0.000 1.085 304 L CA 1.713 56.487 54.840 -0.110 0.000 0.755 304 L CB -0.398 41.602 42.059 -0.099 0.000 0.904 304 L HN 0.023 nan 8.230 nan 0.000 0.435 305 A N -1.093 121.617 122.820 -0.183 0.000 1.930 305 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 305 A C 2.315 179.788 177.584 -0.185 0.000 1.175 305 A CA 1.622 53.534 52.037 -0.208 0.000 0.627 305 A CB -0.641 18.160 19.000 -0.330 0.000 0.815 305 A HN 0.582 nan 8.150 nan 0.000 0.443 306 E N -0.681 119.412 120.200 -0.178 0.000 2.150 306 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 306 E C 2.167 178.704 176.600 -0.106 0.000 0.985 306 E CA 1.186 57.499 56.400 -0.144 0.000 0.814 306 E CB -0.091 29.532 29.700 -0.128 0.000 0.752 306 E HN 0.777 nan 8.360 nan 0.000 0.466 307 Q N 0.233 119.980 119.800 -0.089 0.000 2.096 307 Q HA -0.098 4.242 4.340 -0.001 0.000 0.197 307 Q C 2.081 178.060 176.000 -0.035 0.000 0.964 307 Q CA 0.750 56.517 55.803 -0.059 0.000 0.838 307 Q CB 0.131 28.836 28.738 -0.055 0.000 0.906 307 Q HN 0.158 nan 8.270 nan 0.000 0.444 308 R N -0.361 120.114 120.500 -0.042 0.000 2.189 308 R HA -0.027 4.313 4.340 -0.001 0.000 0.218 308 R C 1.160 177.503 176.300 0.071 0.000 1.074 308 R CA 0.556 56.653 56.100 -0.004 0.000 0.991 308 R CB 0.218 30.497 30.300 -0.034 0.000 0.883 308 R HN 0.167 nan 8.270 nan 0.000 0.457 309 L N -0.861 120.349 121.223 -0.021 0.000 2.910 309 L HA 0.239 4.579 4.340 -0.001 0.000 0.252 309 L C 1.688 178.419 176.870 -0.232 0.000 1.195 309 L CA 0.139 54.901 54.840 -0.131 0.000 1.003 309 L CB 0.922 42.868 42.059 -0.189 0.000 1.328 309 L HN 0.100 nan 8.230 nan 0.000 0.540 310 G N -0.537 108.212 108.800 -0.085 0.000 2.448 310 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 310 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 310 G C 1.516 176.357 174.900 -0.099 0.000 1.127 310 G CA 0.953 45.998 45.100 -0.092 0.000 0.766 310 G HN 0.625 nan 8.290 nan 0.000 0.552 311 H N 1.081 120.102 119.070 -0.083 0.000 2.422 311 H HA -0.114 4.441 4.556 -0.001 0.000 0.298 311 H C 2.173 177.451 175.328 -0.083 0.000 1.098 311 H CA 1.787 57.792 56.048 -0.072 0.000 1.315 311 H CB -1.179 28.546 29.762 -0.062 0.000 1.382 311 H HN 0.421 nan 8.280 nan 0.000 0.523 312 T N -3.240 110.938 114.554 -0.627 0.000 3.067 312 T HA 0.230 4.580 4.350 -0.001 0.000 0.261 312 T C 1.779 176.309 174.700 -0.284 0.000 1.110 312 T CA 0.821 62.657 62.100 -0.440 0.000 1.113 312 T CB -0.506 68.028 68.868 -0.557 0.000 0.917 312 T HN 0.683 nan 8.240 nan 0.000 0.499 313 G N 1.580 110.229 108.800 -0.252 0.000 2.160 313 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 313 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 313 G C -0.016 174.732 174.900 -0.254 0.000 1.008 313 G CA 0.256 45.236 45.100 -0.199 0.000 0.724 313 G HN 0.578 nan 8.290 nan 0.000 0.514 314 M N 1.289 120.715 119.600 -0.289 0.000 2.188 314 M HA 0.274 4.753 4.480 -0.001 0.000 0.357 314 M C -1.776 174.388 176.300 -0.226 0.000 1.204 314 M CA -1.716 53.393 55.300 -0.318 0.000 1.095 314 M CB 1.177 33.610 32.600 -0.277 0.000 1.604 314 M HN -0.069 nan 8.290 nan 0.000 0.464 315 P HA 0.062 nan 4.420 nan 0.000 0.241 315 P C 0.701 177.994 177.300 -0.012 0.000 1.760 315 P CA -0.023 63.029 63.100 -0.082 0.000 1.081 315 P CB -0.353 31.327 31.700 -0.033 0.000 1.975 316 V N 2.575 122.443 119.914 -0.077 0.000 2.469 316 V HA -0.248 3.872 4.120 -0.001 0.000 0.251 316 V C 2.542 178.611 176.094 -0.042 0.000 1.064 316 V CA 1.701 63.950 62.300 -0.083 0.000 1.066 316 V CB -1.042 30.665 31.823 -0.193 0.000 0.667 316 V HN 0.399 nan 8.190 nan 0.000 0.461 317 R N -0.107 120.353 120.500 -0.065 0.000 2.189 317 R HA -0.001 4.339 4.340 -0.001 0.000 0.218 317 R C 2.202 178.586 176.300 0.140 0.000 1.074 317 R CA 0.785 56.866 56.100 -0.031 0.000 0.991 317 R CB -0.167 30.097 30.300 -0.060 0.000 0.883 317 R HN 0.489 nan 8.270 nan 0.000 0.457 318 R N -0.372 120.222 120.500 0.156 0.000 2.334 318 R HA 0.216 4.555 4.340 -0.001 0.000 0.216 318 R C 0.209 176.679 176.300 0.283 0.000 0.905 318 R CA 0.072 56.297 56.100 0.210 0.000 1.064 318 R CB 0.399 30.810 30.300 0.185 0.000 1.046 318 R HN 0.026 nan 8.270 nan 0.000 0.508 319 M N 1.788 121.571 119.600 0.305 0.000 2.080 319 M HA 0.214 4.694 4.480 -0.001 0.000 0.350 319 M C -0.498 175.999 176.300 0.328 0.000 1.173 319 M CA -0.562 54.920 55.300 0.302 0.000 1.052 319 M CB 1.529 34.203 32.600 0.123 0.000 1.577 319 M HN -0.149 nan 8.290 nan 0.000 0.455 320 V N -0.124 119.935 119.914 0.242 0.000 3.126 320 V HA 0.982 5.101 4.120 -0.001 0.000 0.314 320 V C 0.612 176.734 176.094 0.045 0.000 1.138 320 V CA -0.247 62.098 62.300 0.074 0.000 1.034 320 V CB 1.373 33.263 31.823 0.113 0.000 1.075 320 V HN 1.010 nan 8.190 nan 0.000 0.442 321 G N 0.446 109.153 108.800 -0.155 0.000 2.225 321 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.267 321 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.267 321 G C 0.228 174.962 174.900 -0.276 0.000 1.024 321 G CA 0.950 45.960 45.100 -0.149 0.000 0.784 321 G HN 1.290 nan 8.290 nan 0.000 0.507 322 Q N 0.215 119.806 119.800 -0.349 0.000 2.337 322 Q HA 0.432 4.772 4.340 -0.001 0.000 0.270 322 Q C 0.594 176.466 176.000 -0.213 0.000 1.002 322 Q CA -0.065 55.614 55.803 -0.206 0.000 0.888 322 Q CB 0.277 28.966 28.738 -0.081 0.000 1.222 322 Q HN 0.848 nan 8.270 nan 0.000 0.400 323 H N 2.147 121.147 119.070 -0.117 0.000 2.679 323 H HA 0.744 5.299 4.556 -0.001 0.000 0.367 323 H C -1.121 174.172 175.328 -0.058 0.000 1.162 323 H CA -1.096 54.888 56.048 -0.106 0.000 1.181 323 H CB 1.478 31.140 29.762 -0.167 0.000 1.693 323 H HN 0.605 nan 8.280 nan 0.000 0.538 324 M N 1.648 121.252 119.600 0.007 0.000 2.413 324 M HA 0.451 4.931 4.480 -0.001 0.000 0.287 324 M C -1.765 174.414 176.300 -0.201 0.000 1.186 324 M CA -0.236 54.937 55.300 -0.211 0.000 0.927 324 M CB 2.601 34.849 32.600 -0.586 0.000 1.715 324 M HN 0.881 nan 8.290 nan 0.000 0.478 325 T N 4.514 119.053 114.554 -0.026 0.000 2.841 325 T HA 0.565 4.914 4.350 -0.001 0.000 0.285 325 T C -0.892 173.899 174.700 0.152 0.000 0.991 325 T CA -0.521 61.635 62.100 0.094 0.000 0.966 325 T CB 1.181 70.194 68.868 0.242 0.000 0.962 325 T HN 0.404 nan 8.240 nan 0.000 0.438 326 I N 3.732 124.423 120.570 0.201 0.000 2.307 326 I HA 0.291 4.461 4.170 -0.001 0.000 0.289 326 I C 0.252 176.647 176.117 0.462 0.000 1.021 326 I CA -1.129 60.322 61.300 0.252 0.000 1.224 326 I CB 0.092 38.196 38.000 0.174 0.000 1.376 326 I HN 0.652 nan 8.210 nan 0.000 0.470 327 F N 10.313 130.571 119.950 0.513 0.000 2.623 327 F HA 0.048 4.575 4.527 -0.001 0.000 0.386 327 F C -1.306 174.766 175.800 0.452 0.000 1.068 327 F CA -0.354 57.867 58.000 0.367 0.000 1.265 327 F CB 0.603 39.670 39.000 0.113 0.000 1.026 327 F HN 0.396 nan 8.300 nan 0.000 0.568 328 P HA 0.017 nan 4.420 nan 0.000 0.218 328 P C 0.500 177.796 177.300 -0.007 0.000 1.147 328 P CA 1.309 63.936 63.100 -0.788 0.000 0.863 328 P CB 0.196 31.206 31.700 -1.150 0.000 0.812 329 T N -4.564 110.077 114.554 0.146 0.000 3.200 329 T HA 0.204 4.554 4.350 -0.001 0.000 0.284 329 T C 0.215 175.061 174.700 0.242 0.000 1.009 329 T CA -0.380 61.943 62.100 0.371 0.000 0.907 329 T CB -1.475 67.571 68.868 0.296 0.000 1.120 329 T HN 0.033 nan 8.240 nan 0.000 0.534 330 C N 3.011 122.465 119.300 0.257 0.000 2.168 330 C HA 0.731 5.191 4.460 -0.001 0.000 0.333 330 C C 0.015 175.139 174.990 0.223 0.000 1.106 330 C CA -0.279 58.880 59.018 0.236 0.000 1.574 330 C CB -1.781 26.229 27.740 0.450 0.000 2.055 330 C HN 0.549 nan 8.230 nan 0.000 0.473 331 S N 5.138 120.867 115.700 0.047 0.000 2.501 331 S HA 0.921 5.391 4.470 -0.001 0.000 0.301 331 S C -0.713 173.934 174.600 0.078 0.000 1.096 331 S CA -0.369 57.840 58.200 0.016 0.000 1.063 331 S CB 1.104 64.261 63.200 -0.072 0.000 1.042 331 S HN 0.814 nan 8.310 nan 0.000 0.494 332 F N -0.342 119.742 119.950 0.223 0.000 2.686 332 F HA 0.691 5.218 4.527 -0.001 0.000 0.311 332 F C -1.853 174.106 175.800 0.265 0.000 1.128 332 F CA -1.457 56.649 58.000 0.176 0.000 0.946 332 F CB 0.930 39.962 39.000 0.053 0.000 1.336 332 F HN 0.271 nan 8.300 nan 0.000 0.457 333 L N 2.180 123.632 121.223 0.382 0.000 2.408 333 L HA 0.399 4.739 4.340 -0.001 0.000 0.257 333 L C -2.080 174.819 176.870 0.048 0.000 1.053 333 L CA -1.589 53.322 54.840 0.119 0.000 0.922 333 L CB 1.237 43.309 42.059 0.022 0.000 1.261 333 L HN 0.401 nan 8.230 nan 0.000 0.458 334 P HA -0.191 nan 4.420 nan 0.000 0.216 334 P C 1.367 178.638 177.300 -0.049 0.000 1.154 334 P CA 1.565 64.771 63.100 0.178 0.000 0.865 334 P CB 0.178 32.029 31.700 0.252 0.000 0.789 335 T N -1.908 112.367 114.554 -0.466 0.000 2.857 335 T HA -0.036 4.313 4.350 -0.001 0.000 0.266 335 T C 1.361 175.719 174.700 -0.571 0.000 1.048 335 T CA 1.100 62.562 62.100 -1.063 0.000 1.139 335 T CB -0.897 67.293 68.868 -1.130 0.000 0.874 335 T HN 0.173 nan 8.240 nan 0.000 0.455 336 F N 1.030 120.908 119.950 -0.120 0.000 2.789 336 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 336 F C 0.864 176.800 175.800 0.226 0.000 1.132 336 F CA -0.643 57.403 58.000 0.077 0.000 1.404 336 F CB -0.411 38.645 39.000 0.093 0.000 1.114 336 F HN 0.001 nan 8.300 nan 0.000 0.584 337 N N 1.228 120.074 118.700 0.243 0.000 2.714 337 N HA -0.266 4.474 4.740 -0.001 0.000 0.250 337 N C -0.497 175.079 175.510 0.111 0.000 1.117 337 N CA 0.432 53.560 53.050 0.131 0.000 0.719 337 N CB -1.754 36.718 38.487 -0.025 0.000 1.081 337 N HN 0.425 nan 8.380 nan 0.000 0.557 338 N N 0.431 119.221 118.700 0.150 0.000 2.456 338 N HA 0.500 5.240 4.740 -0.001 0.000 0.288 338 N C -0.674 174.848 175.510 0.020 0.000 1.059 338 N CA -0.138 52.966 53.050 0.091 0.000 0.946 338 N CB 0.768 39.300 38.487 0.076 0.000 1.150 338 N HN 0.068 nan 8.380 nan 0.000 0.479 339 I N 1.859 122.318 120.570 -0.185 0.000 2.865 339 I HA 0.537 4.706 4.170 -0.001 0.000 0.302 339 I C -0.523 175.375 176.117 -0.365 0.000 1.140 339 I CA -0.693 60.417 61.300 -0.316 0.000 1.021 339 I CB 2.153 39.685 38.000 -0.780 0.000 1.233 339 I HN 0.548 nan 8.210 nan 0.000 0.427 340 R N 4.071 124.370 120.500 -0.335 0.000 2.629 340 R HA 0.806 5.146 4.340 -0.001 0.000 0.266 340 R C -2.023 173.911 176.300 -0.610 0.000 1.051 340 R CA -0.834 54.989 56.100 -0.462 0.000 0.895 340 R CB 1.500 31.368 30.300 -0.720 0.000 1.246 340 R HN 0.495 nan 8.270 nan 0.000 0.459 341 I N 1.314 121.545 120.570 -0.565 0.000 2.418 341 I HA 0.381 4.550 4.170 -0.001 0.000 0.287 341 I C -0.907 174.731 176.117 -0.798 0.000 1.008 341 I CA -0.708 60.219 61.300 -0.621 0.000 1.104 341 I CB 1.340 39.083 38.000 -0.429 0.000 1.264 341 I HN 0.492 nan 8.210 nan 0.000 0.438 342 W N 4.902 126.012 121.300 -0.316 0.000 2.335 342 W HA 0.367 5.027 4.660 -0.001 0.000 0.306 342 W C 0.117 176.390 176.519 -0.409 0.000 1.216 342 W CA -0.476 56.698 57.345 -0.286 0.000 1.237 342 W CB 0.151 29.560 29.460 -0.086 0.000 1.243 342 W HN 0.342 nan 8.180 nan 0.000 0.493 343 H N 4.291 123.302 119.070 -0.099 0.000 2.556 343 H HA 0.246 4.802 4.556 -0.001 0.000 0.310 343 H C -2.070 173.118 175.328 -0.233 0.000 1.057 343 H CA -2.467 53.397 56.048 -0.306 0.000 1.264 343 H CB 0.961 30.377 29.762 -0.576 0.000 1.404 343 H HN 0.089 nan 8.280 nan 0.000 0.462 344 P HA 0.135 nan 4.420 nan 0.000 0.271 344 P C 0.220 177.483 177.300 -0.062 0.000 1.216 344 P CA -0.442 62.577 63.100 -0.135 0.000 0.776 344 P CB 1.231 32.652 31.700 -0.465 0.000 0.881 345 R N 1.934 122.428 120.500 -0.009 0.000 2.648 345 R HA 0.477 4.817 4.340 -0.001 0.000 0.341 345 R C 0.558 176.749 176.300 -0.182 0.000 1.154 345 R CA -0.199 55.861 56.100 -0.066 0.000 1.228 345 R CB 0.346 30.609 30.300 -0.061 0.000 1.311 345 R HN 0.923 nan 8.270 nan 0.000 0.659 346 G N 1.535 110.020 108.800 -0.526 0.000 2.592 346 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.684 346 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.684 346 G C -2.226 172.148 174.900 -0.876 0.000 1.291 346 G CA -0.695 43.793 45.100 -1.021 0.000 0.891 346 G HN -0.027 nan 8.290 nan 0.000 0.544 347 P HA 0.013 nan 4.420 nan 0.000 0.223 347 P C 0.686 177.981 177.300 -0.008 0.000 1.151 347 P CA 1.110 64.137 63.100 -0.122 0.000 0.787 347 P CB 0.093 31.783 31.700 -0.017 0.000 0.788 348 N N -0.138 118.534 118.700 -0.048 0.000 2.282 348 N HA 0.147 4.887 4.740 -0.001 0.000 0.240 348 N C -0.101 175.423 175.510 0.023 0.000 1.182 348 N CA 0.142 53.202 53.050 0.016 0.000 0.874 348 N CB 1.414 39.910 38.487 0.015 0.000 1.126 348 N HN 0.316 nan 8.380 nan 0.000 0.516 349 E N 0.880 121.090 120.200 0.016 0.000 2.378 349 E HA 0.345 4.695 4.350 -0.001 0.000 0.283 349 E C -1.652 174.984 176.600 0.060 0.000 0.979 349 E CA -0.582 55.843 56.400 0.041 0.000 0.795 349 E CB 1.926 31.636 29.700 0.017 0.000 1.221 349 E HN 0.094 nan 8.360 nan 0.000 0.428 350 I N -1.028 119.597 120.570 0.091 0.000 2.969 350 I HA 0.548 4.718 4.170 -0.001 0.000 0.307 350 I C -0.818 175.357 176.117 0.097 0.000 1.149 350 I CA -0.741 60.619 61.300 0.100 0.000 1.008 350 I CB 2.036 40.128 38.000 0.153 0.000 1.232 350 I HN 0.279 nan 8.210 nan 0.000 0.435 351 E N 2.234 122.483 120.200 0.081 0.000 2.179 351 E HA 0.599 4.949 4.350 -0.001 0.000 0.275 351 E C -1.312 175.328 176.600 0.066 0.000 0.945 351 E CA -1.044 55.423 56.400 0.112 0.000 0.792 351 E CB 2.617 32.440 29.700 0.206 0.000 1.125 351 E HN 0.461 nan 8.360 nan 0.000 0.397 352 V N 3.062 122.895 119.914 -0.136 0.000 2.370 352 V HA 0.214 4.334 4.120 -0.001 0.000 0.279 352 V C -0.955 175.062 176.094 -0.129 0.000 1.029 352 V CA -0.729 61.328 62.300 -0.405 0.000 0.870 352 V CB 0.234 31.344 31.823 -1.187 0.000 0.984 352 V HN 0.623 nan 8.190 nan 0.000 0.451 353 W N 3.781 124.855 121.300 -0.377 0.000 2.338 353 W HA 0.771 5.431 4.660 -0.001 0.000 0.315 353 W C 0.118 176.595 176.519 -0.071 0.000 1.005 353 W CA -0.879 56.392 57.345 -0.124 0.000 1.380 353 W CB 1.503 30.957 29.460 -0.011 0.000 1.235 353 W HN 0.654 nan 8.180 nan 0.000 0.409 354 A N 4.793 127.753 122.820 0.233 0.000 2.350 354 A HA 0.965 5.285 4.320 -0.001 0.000 0.324 354 A C -1.204 176.618 177.584 0.397 0.000 1.118 354 A CA -0.503 51.680 52.037 0.243 0.000 0.783 354 A CB 1.092 20.266 19.000 0.291 0.000 1.236 354 A HN 0.559 nan 8.150 nan 0.000 0.457 355 F N -0.861 119.177 119.950 0.148 0.000 2.726 355 F HA 0.885 5.411 4.527 -0.001 0.000 0.324 355 F C -0.424 175.459 175.800 0.139 0.000 1.140 355 F CA -0.822 57.273 58.000 0.158 0.000 0.964 355 F CB 1.458 40.584 39.000 0.210 0.000 1.399 355 F HN 0.373 nan 8.300 nan 0.000 0.491 356 T N 2.264 116.946 114.554 0.214 0.000 2.861 356 T HA 0.639 4.989 4.350 -0.001 0.000 0.287 356 T C -0.799 173.944 174.700 0.072 0.000 1.003 356 T CA -0.577 61.571 62.100 0.081 0.000 0.977 356 T CB 1.667 70.620 68.868 0.142 0.000 0.996 356 T HN 0.563 nan 8.240 nan 0.000 0.448 357 L N 2.782 123.982 121.223 -0.039 0.000 2.334 357 L HA 0.908 5.248 4.340 -0.001 0.000 0.272 357 L C -0.338 176.423 176.870 -0.181 0.000 1.020 357 L CA -1.222 53.557 54.840 -0.102 0.000 0.812 357 L CB 1.712 43.701 42.059 -0.117 0.000 1.264 357 L HN 0.454 nan 8.230 nan 0.000 0.439 358 V N -2.634 117.165 119.914 -0.191 0.000 2.971 358 V HA 0.447 4.567 4.120 -0.001 0.000 0.309 358 V C -0.960 175.054 176.094 -0.133 0.000 1.130 358 V CA -1.120 61.034 62.300 -0.244 0.000 0.964 358 V CB 1.928 33.634 31.823 -0.195 0.000 1.029 358 V HN 0.533 nan 8.190 nan 0.000 0.427 359 D N 2.203 122.556 120.400 -0.079 0.000 2.487 359 D HA 0.284 4.923 4.640 -0.001 0.000 0.243 359 D C 1.312 177.611 176.300 -0.002 0.000 1.154 359 D CA 0.950 54.957 54.000 0.011 0.000 0.876 359 D CB 1.776 42.651 40.800 0.125 0.000 1.161 359 D HN 0.953 nan 8.370 nan 0.000 0.478 360 A N 3.624 126.444 122.820 0.000 0.000 1.986 360 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 360 A C 1.350 178.939 177.584 0.008 0.000 1.171 360 A CA 1.646 53.681 52.037 -0.003 0.000 0.640 360 A CB -0.093 18.910 19.000 0.006 0.000 0.811 360 A HN 0.644 nan 8.150 nan 0.000 0.451 361 D N -0.789 119.628 120.400 0.028 0.000 2.463 361 D HA 0.425 5.065 4.640 -0.001 0.000 0.224 361 D C 0.392 176.731 176.300 0.065 0.000 1.174 361 D CA 0.359 54.382 54.000 0.038 0.000 0.829 361 D CB -0.497 40.325 40.800 0.036 0.000 0.993 361 D HN 0.334 nan 8.370 nan 0.000 0.497 362 A N 1.438 124.295 122.820 0.063 0.000 2.445 362 A HA 0.440 4.759 4.320 -0.001 0.000 0.242 362 A C -2.206 175.390 177.584 0.020 0.000 1.075 362 A CA -0.912 51.161 52.037 0.061 0.000 0.777 362 A CB -0.193 18.769 19.000 -0.064 0.000 1.013 362 A HN 0.061 nan 8.150 nan 0.000 0.493 363 P HA 0.106 nan 4.420 nan 0.000 0.266 363 P C 0.922 178.221 177.300 -0.001 0.000 1.193 363 P CA 0.765 63.879 63.100 0.024 0.000 0.770 363 P CB 0.583 32.310 31.700 0.044 0.000 0.836 364 A N 3.141 125.966 122.820 0.008 0.000 1.917 364 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 364 A C 1.891 179.479 177.584 0.006 0.000 1.182 364 A CA 1.797 53.837 52.037 0.005 0.000 0.633 364 A CB -1.078 17.927 19.000 0.008 0.000 0.819 364 A HN 0.660 nan 8.150 nan 0.000 0.448 365 E N -0.679 119.526 120.200 0.008 0.000 2.150 365 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 365 E C 1.825 178.429 176.600 0.006 0.000 0.985 365 E CA 0.796 57.202 56.400 0.010 0.000 0.814 365 E CB -0.163 29.546 29.700 0.015 0.000 0.752 365 E HN 0.540 nan 8.360 nan 0.000 0.466 366 I N 1.548 122.106 120.570 -0.021 0.000 2.252 366 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 366 I C 2.056 178.214 176.117 0.069 0.000 1.102 366 I CA 1.439 62.701 61.300 -0.063 0.000 1.385 366 I CB -0.772 37.050 38.000 -0.297 0.000 1.064 366 I HN 0.048 nan 8.210 nan 0.000 0.414 367 K N 0.328 120.754 120.400 0.043 0.000 2.057 367 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 367 K C 2.025 178.692 176.600 0.111 0.000 1.049 367 K CA 1.402 57.738 56.287 0.082 0.000 0.931 367 K CB -0.100 32.410 32.500 0.016 0.000 0.714 367 K HN 0.113 nan 8.250 nan 0.000 0.440 368 E N 1.282 121.521 120.200 0.064 0.000 2.106 368 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 368 E C 1.769 178.404 176.600 0.058 0.000 0.984 368 E CA 1.233 57.662 56.400 0.048 0.000 0.806 368 E CB 0.093 29.804 29.700 0.019 0.000 0.750 368 E HN 0.139 nan 8.360 nan 0.000 0.458 369 E N -0.529 119.711 120.200 0.066 0.000 2.072 369 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 369 E C 2.002 178.680 176.600 0.129 0.000 0.985 369 E CA 0.951 57.401 56.400 0.083 0.000 0.801 369 E CB -0.404 29.309 29.700 0.021 0.000 0.750 369 E HN 0.468 nan 8.360 nan 0.000 0.452 370 Y N 0.894 121.252 120.300 0.097 0.000 2.181 370 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 370 Y C 2.750 178.714 175.900 0.107 0.000 1.146 370 Y CA 1.669 59.835 58.100 0.111 0.000 1.164 370 Y CB -0.111 38.392 38.460 0.072 0.000 0.982 370 Y HN -0.020 nan 8.280 nan 0.000 0.515 371 R N 0.501 121.132 120.500 0.218 0.000 2.070 371 R HA -0.165 4.175 4.340 -0.001 0.000 0.233 371 R C 2.320 178.662 176.300 0.070 0.000 1.137 371 R CA 1.613 57.791 56.100 0.130 0.000 0.945 371 R CB -0.162 30.187 30.300 0.081 0.000 0.845 371 R HN 0.270 nan 8.270 nan 0.000 0.430 372 R N -0.985 119.517 120.500 0.004 0.000 2.081 372 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 372 R C 2.178 178.381 176.300 -0.161 0.000 1.131 372 R CA 1.928 57.962 56.100 -0.109 0.000 0.960 372 R CB -0.459 29.716 30.300 -0.208 0.000 0.856 372 R HN 0.493 nan 8.270 nan 0.000 0.436 373 H N -0.160 118.884 119.070 -0.043 0.000 2.462 373 H HA 0.049 4.605 4.556 -0.001 0.000 0.292 373 H C 1.850 177.110 175.328 -0.114 0.000 1.049 373 H CA 0.835 56.820 56.048 -0.104 0.000 1.334 373 H CB 0.096 29.777 29.762 -0.135 0.000 1.404 373 H HN 0.192 nan 8.280 nan 0.000 0.544 374 N N 0.277 119.054 118.700 0.128 0.000 2.270 374 N HA -0.085 4.655 4.740 -0.001 0.000 0.181 374 N C 1.632 177.194 175.510 0.087 0.000 1.016 374 N CA 0.929 54.090 53.050 0.185 0.000 0.870 374 N CB 0.205 38.857 38.487 0.275 0.000 0.979 374 N HN 0.369 nan 8.380 nan 0.000 0.431 375 I N 0.763 121.350 120.570 0.029 0.000 2.286 375 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 375 I C 2.646 178.721 176.117 -0.071 0.000 1.104 375 I CA 0.662 61.956 61.300 -0.011 0.000 1.397 375 I CB -0.171 37.817 38.000 -0.020 0.000 1.072 375 I HN 0.033 nan 8.210 nan 0.000 0.417 376 R N 1.054 121.489 120.500 -0.109 0.000 2.092 376 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 376 R C 1.898 178.096 176.300 -0.170 0.000 1.119 376 R CA 1.606 57.628 56.100 -0.131 0.000 0.970 376 R CB 0.019 30.235 30.300 -0.140 0.000 0.864 376 R HN 0.396 nan 8.270 nan 0.000 0.440 377 N N -0.730 117.775 118.700 -0.325 0.000 2.420 377 N HA -0.013 4.727 4.740 -0.001 0.000 0.185 377 N C -0.126 175.051 175.510 -0.555 0.000 1.033 377 N CA 0.820 53.484 53.050 -0.643 0.000 0.879 377 N CB 0.332 37.894 38.487 -1.542 0.000 1.071 377 N HN 0.074 nan 8.380 nan 0.000 0.437 378 F N 1.325 121.318 119.950 0.072 0.000 2.664 378 F HA 0.404 4.931 4.527 -0.000 0.000 0.322 378 F C 0.462 176.331 175.800 0.116 0.000 1.324 378 F CA -1.018 57.069 58.000 0.145 0.000 1.154 378 F CB 0.051 39.167 39.000 0.193 0.000 1.236 378 F HN -0.166 nan 8.300 nan 0.000 0.532 379 S N -0.882 114.855 115.700 0.063 0.000 2.740 379 S HA 0.815 5.285 4.470 -0.001 0.000 0.300 379 S C 1.052 175.318 174.600 -0.557 0.000 1.147 379 S CA -0.280 57.801 58.200 -0.197 0.000 0.871 379 S CB 1.490 64.614 63.200 -0.126 0.000 1.173 379 S HN 0.151 nan 8.310 nan 0.000 0.510 380 A N 0.299 122.523 122.820 -0.994 0.000 2.024 380 A HA 0.179 4.498 4.320 -0.001 0.000 0.220 380 A C 1.868 179.182 177.584 -0.450 0.000 1.164 380 A CA 1.742 53.138 52.037 -1.067 0.000 0.643 380 A CB -1.524 16.907 19.000 -0.948 0.000 0.806 380 A HN 1.261 nan 8.150 nan 0.000 0.451 381 G N -0.733 107.891 108.800 -0.294 0.000 2.939 381 G HA2 0.378 4.337 3.960 -0.001 0.000 0.210 381 G HA3 0.378 4.337 3.960 -0.001 0.000 0.210 381 G C 0.825 175.648 174.900 -0.128 0.000 1.160 381 G CA 0.446 45.445 45.100 -0.169 0.000 0.770 381 G HN 0.774 nan 8.290 nan 0.000 0.543 382 G N 0.444 109.166 108.800 -0.130 0.000 2.368 382 G HA2 0.226 4.186 3.960 -0.001 0.000 0.233 382 G HA3 0.226 4.186 3.960 -0.001 0.000 0.233 382 G C 1.325 176.199 174.900 -0.043 0.000 1.267 382 G CA 0.334 45.388 45.100 -0.077 0.000 0.873 382 G HN 0.675 nan 8.290 nan 0.000 0.539 383 V N 0.383 120.265 119.914 -0.054 0.000 2.913 383 V HA -0.001 4.118 4.120 -0.001 0.000 0.260 383 V C 1.905 177.909 176.094 -0.149 0.000 1.098 383 V CA 1.358 63.600 62.300 -0.096 0.000 1.121 383 V CB -0.820 30.930 31.823 -0.121 0.000 0.714 383 V HN 0.536 nan 8.190 nan 0.000 0.487 384 F N 0.527 120.410 119.950 -0.112 0.000 2.383 384 F HA 0.278 4.805 4.527 -0.000 0.000 0.287 384 F C 2.398 178.324 175.800 0.209 0.000 1.069 384 F CA 1.151 59.141 58.000 -0.017 0.000 1.402 384 F CB -0.250 38.608 39.000 -0.236 0.000 1.116 384 F HN 0.131 nan 8.300 nan 0.000 0.549 385 E N 0.563 120.973 120.200 0.349 0.000 2.077 385 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 385 E C 2.061 178.757 176.600 0.161 0.000 0.989 385 E CA 1.456 58.054 56.400 0.329 0.000 0.800 385 E CB -0.204 29.665 29.700 0.282 0.000 0.746 385 E HN 0.363 nan 8.360 nan 0.000 0.452 386 Q N -0.060 119.775 119.800 0.059 0.000 2.096 386 Q HA -0.222 4.117 4.340 -0.001 0.000 0.208 386 Q C 1.520 177.500 176.000 -0.032 0.000 0.993 386 Q CA 1.771 57.569 55.803 -0.008 0.000 0.862 386 Q CB -0.158 28.555 28.738 -0.041 0.000 0.915 386 Q HN 0.379 nan 8.270 nan 0.000 0.416 387 D N -0.028 120.356 120.400 -0.026 0.000 2.234 387 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 387 D C 1.264 177.429 176.300 -0.225 0.000 0.962 387 D CA 0.608 54.539 54.000 -0.114 0.000 0.855 387 D CB -0.149 40.573 40.800 -0.129 0.000 0.951 387 D HN 0.197 nan 8.370 nan 0.000 0.500 388 D N 0.549 120.836 120.400 -0.188 0.000 2.084 388 D HA -0.098 4.541 4.640 -0.001 0.000 0.194 388 D C 2.172 177.780 176.300 -1.153 0.000 0.990 388 D CA 1.361 55.027 54.000 -0.556 0.000 0.826 388 D CB -0.420 40.213 40.800 -0.278 0.000 0.971 388 D HN 0.263 nan 8.370 nan 0.000 0.453 389 G N 0.525 108.942 108.800 -0.640 0.000 2.422 389 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 389 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 389 G C 1.594 176.383 174.900 -0.185 0.000 1.140 389 G CA 0.611 45.514 45.100 -0.329 0.000 0.775 389 G HN 0.191 nan 8.290 nan 0.000 0.545 390 E N 1.110 121.197 120.200 -0.189 0.000 2.153 390 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 390 E C 2.166 178.676 176.600 -0.151 0.000 0.988 390 E CA 1.426 57.752 56.400 -0.124 0.000 0.811 390 E CB -0.438 29.195 29.700 -0.113 0.000 0.746 390 E HN 0.620 nan 8.360 nan 0.000 0.466 391 N N -1.022 117.524 118.700 -0.257 0.000 2.142 391 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 391 N C 1.194 176.626 175.510 -0.129 0.000 1.023 391 N CA 1.049 53.968 53.050 -0.217 0.000 0.852 391 N CB -0.164 38.161 38.487 -0.271 0.000 0.998 391 N HN 0.252 nan 8.380 nan 0.000 0.424 392 W N 0.917 122.076 121.300 -0.234 0.000 2.388 392 W HA 0.037 4.697 4.660 -0.000 0.000 0.294 392 W C 1.979 178.325 176.519 -0.288 0.000 1.212 392 W CA 0.166 57.296 57.345 -0.358 0.000 1.271 392 W CB -1.139 28.185 29.460 -0.226 0.000 1.126 392 W HN -0.093 nan 8.180 nan 0.000 0.535 393 V N 0.527 120.477 119.914 0.061 0.000 2.427 393 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 393 V C 2.269 178.344 176.094 -0.030 0.000 1.051 393 V CA 1.761 64.078 62.300 0.028 0.000 1.048 393 V CB -0.608 31.243 31.823 0.046 0.000 0.666 393 V HN 0.058 nan 8.190 nan 0.000 0.456 394 E N -0.096 120.068 120.200 -0.061 0.000 2.208 394 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 394 E C 2.168 178.705 176.600 -0.105 0.000 0.988 394 E CA 0.977 57.333 56.400 -0.072 0.000 0.828 394 E CB -0.035 29.620 29.700 -0.075 0.000 0.763 394 E HN 0.588 nan 8.360 nan 0.000 0.478 395 I N 0.714 121.173 120.570 -0.185 0.000 2.233 395 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 395 I C 2.637 178.643 176.117 -0.185 0.000 1.093 395 I CA 0.928 62.069 61.300 -0.265 0.000 1.380 395 I CB -0.173 37.468 38.000 -0.599 0.000 1.067 395 I HN 0.023 nan 8.210 nan 0.000 0.413 396 Q N 1.392 121.091 119.800 -0.168 0.000 2.084 396 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 396 Q C 2.051 178.050 176.000 -0.001 0.000 0.978 396 Q CA 1.782 57.564 55.803 -0.034 0.000 0.844 396 Q CB -0.144 28.595 28.738 0.002 0.000 0.898 396 Q HN 0.200 nan 8.270 nan 0.000 0.426 397 K N -0.643 119.748 120.400 -0.015 0.000 2.057 397 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 397 K C 1.843 178.444 176.600 0.001 0.000 1.049 397 K CA 1.843 58.130 56.287 -0.001 0.000 0.931 397 K CB -1.001 31.495 32.500 -0.006 0.000 0.714 397 K HN 0.273 nan 8.250 nan 0.000 0.440 398 G N 0.667 109.458 108.800 -0.016 0.000 2.422 398 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 398 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 398 G C 1.314 176.222 174.900 0.015 0.000 1.146 398 G CA 0.889 45.984 45.100 -0.008 0.000 0.769 398 G HN 0.331 nan 8.290 nan 0.000 0.547 399 L N -0.068 121.172 121.223 0.028 0.000 2.610 399 L HA 0.171 4.511 4.340 -0.001 0.000 0.232 399 L C 2.557 179.468 176.870 0.067 0.000 1.149 399 L CA -0.041 54.834 54.840 0.059 0.000 0.872 399 L CB -0.070 42.049 42.059 0.101 0.000 0.992 399 L HN 0.153 nan 8.230 nan 0.000 0.447 400 R N 0.448 120.981 120.500 0.056 0.000 2.313 400 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 400 R C 0.801 177.145 176.300 0.073 0.000 0.958 400 R CA 0.093 56.230 56.100 0.062 0.000 1.047 400 R CB 0.211 30.540 30.300 0.049 0.000 0.955 400 R HN 0.283 nan 8.270 nan 0.000 0.481 401 G N -1.235 107.607 108.800 0.070 0.000 2.412 401 G HA2 0.032 3.992 3.960 -0.001 0.000 0.318 401 G HA3 0.032 3.992 3.960 -0.001 0.000 0.318 401 G C -0.257 174.714 174.900 0.119 0.000 1.146 401 G CA -0.586 44.569 45.100 0.091 0.000 0.882 401 G HN 0.204 nan 8.290 nan 0.000 0.501 402 Y N 0.984 121.300 120.300 0.027 0.000 2.184 402 Y HA -0.002 4.548 4.550 -0.001 0.000 0.290 402 Y C 2.443 178.360 175.900 0.028 0.000 1.129 402 Y CA 1.691 59.808 58.100 0.029 0.000 1.144 402 Y CB 0.250 38.724 38.460 0.024 0.000 0.995 402 Y HN 0.346 nan 8.280 nan 0.000 0.513 403 K N 0.485 120.833 120.400 -0.087 0.000 2.211 403 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 403 K C 2.165 178.690 176.600 -0.126 0.000 1.050 403 K CA 0.998 57.185 56.287 -0.167 0.000 0.945 403 K CB -0.649 31.845 32.500 -0.011 0.000 0.732 403 K HN 0.446 nan 8.250 nan 0.000 0.451 404 A N 1.294 124.078 122.820 -0.059 0.000 2.119 404 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 404 A C 1.686 179.250 177.584 -0.034 0.000 1.153 404 A CA 1.094 53.112 52.037 -0.031 0.000 0.692 404 A CB -0.058 18.943 19.000 0.001 0.000 0.799 404 A HN 0.208 nan 8.150 nan 0.000 0.458 405 K N -0.139 120.219 120.400 -0.071 0.000 2.358 405 K HA 0.040 4.360 4.320 -0.001 0.000 0.197 405 K C 1.713 178.243 176.600 -0.117 0.000 1.025 405 K CA 0.710 56.964 56.287 -0.054 0.000 1.104 405 K CB 0.324 32.819 32.500 -0.008 0.000 0.855 405 K HN 0.551 nan 8.250 nan 0.000 0.531 406 S N 0.238 115.812 115.700 -0.209 0.000 2.470 406 S HA 0.003 4.473 4.470 -0.001 0.000 0.225 406 S C 0.680 175.205 174.600 -0.124 0.000 1.006 406 S CA 0.075 58.128 58.200 -0.246 0.000 0.934 406 S CB 0.087 63.050 63.200 -0.395 0.000 0.778 406 S HN 0.144 nan 8.310 nan 0.000 0.517 407 Q N 1.842 121.589 119.800 -0.087 0.000 2.365 407 Q HA 0.521 4.861 4.340 -0.001 0.000 0.269 407 Q C -2.849 173.127 176.000 -0.040 0.000 1.061 407 Q CA -2.709 53.062 55.803 -0.054 0.000 0.816 407 Q CB 1.906 30.616 28.738 -0.046 0.000 1.325 407 Q HN 0.233 nan 8.270 nan 0.000 0.446 408 P HA 0.081 nan 4.420 nan 0.000 0.270 408 P C -0.814 176.466 177.300 -0.034 0.000 1.223 408 P CA 0.009 63.085 63.100 -0.040 0.000 0.785 408 P CB 0.826 32.502 31.700 -0.040 0.000 0.923 409 L N 1.650 122.848 121.223 -0.042 0.000 2.325 409 L HA 0.328 4.668 4.340 -0.001 0.000 0.279 409 L C 0.992 177.839 176.870 -0.039 0.000 1.054 409 L CA -0.784 54.039 54.840 -0.027 0.000 0.804 409 L CB 0.645 42.700 42.059 -0.007 0.000 1.200 409 L HN 0.370 nan 8.230 nan 0.000 0.436 410 N N 1.619 120.309 118.700 -0.017 0.000 2.416 410 N HA 0.302 5.041 4.740 -0.001 0.000 0.265 410 N C -0.243 175.259 175.510 -0.014 0.000 1.195 410 N CA 0.038 53.079 53.050 -0.014 0.000 0.943 410 N CB 0.814 39.302 38.487 0.001 0.000 1.115 410 N HN 0.698 nan 8.380 nan 0.000 0.481 411 A N 3.639 126.442 122.820 -0.029 0.000 2.956 411 A HA 0.194 4.513 4.320 -0.001 0.000 0.294 411 A C 0.399 177.971 177.584 -0.020 0.000 0.993 411 A CA -0.426 51.598 52.037 -0.021 0.000 1.032 411 A CB 0.168 19.145 19.000 -0.040 0.000 1.129 411 A HN 0.818 nan 8.150 nan 0.000 0.505 412 Q N -0.160 119.626 119.800 -0.023 0.000 2.282 412 Q HA 0.289 4.629 4.340 -0.001 0.000 0.206 412 Q C 0.225 176.204 176.000 -0.034 0.000 0.878 412 Q CA -0.036 55.751 55.803 -0.027 0.000 0.944 412 Q CB 0.271 28.995 28.738 -0.023 0.000 1.100 412 Q HN 0.693 nan 8.270 nan 0.000 0.509 413 M N 0.596 120.167 119.600 -0.048 0.000 2.284 413 M HA 0.003 4.482 4.480 -0.001 0.000 0.351 413 M C 0.828 177.104 176.300 -0.040 0.000 1.443 413 M CA 1.033 56.291 55.300 -0.070 0.000 1.031 413 M CB 0.152 32.674 32.600 -0.129 0.000 1.893 413 M HN 0.509 nan 8.290 nan 0.000 0.456 414 G N 3.540 112.328 108.800 -0.021 0.000 2.249 414 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.273 414 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.273 414 G C -0.326 174.567 174.900 -0.013 0.000 1.036 414 G CA -0.285 44.814 45.100 -0.001 0.000 0.824 414 G HN 0.628 nan 8.290 nan 0.000 0.504 415 L N 0.410 121.622 121.223 -0.019 0.000 2.433 415 L HA 0.525 4.865 4.340 -0.001 0.000 0.275 415 L C 1.567 178.426 176.870 -0.018 0.000 1.128 415 L CA 1.677 56.504 54.840 -0.023 0.000 0.875 415 L CB 0.365 42.409 42.059 -0.024 0.000 1.171 415 L HN 1.422 nan 8.230 nan 0.000 0.463 416 G N 3.914 112.702 108.800 -0.019 0.000 2.179 416 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 416 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 416 G C 1.250 176.148 174.900 -0.003 0.000 0.977 416 G CA 0.607 45.699 45.100 -0.013 0.000 0.641 416 G HN 0.629 nan 8.290 nan 0.000 0.533 417 R N 0.114 120.615 120.500 0.001 0.000 2.280 417 R HA 0.251 4.591 4.340 -0.001 0.000 0.195 417 R C 0.892 177.209 176.300 0.029 0.000 0.935 417 R CA 0.580 56.688 56.100 0.014 0.000 1.033 417 R CB 0.231 30.541 30.300 0.016 0.000 0.964 417 R HN 0.344 nan 8.270 nan 0.000 0.489 418 S N 1.605 117.317 115.700 0.020 0.000 2.565 418 S HA 0.127 4.597 4.470 -0.001 0.000 0.274 418 S C -0.127 174.504 174.600 0.053 0.000 1.309 418 S CA -0.492 57.728 58.200 0.033 0.000 1.043 418 S CB 1.184 64.385 63.200 0.002 0.000 0.939 418 S HN 0.184 nan 8.310 nan 0.000 0.504 419 Q N -0.128 119.728 119.800 0.093 0.000 2.451 419 Q HA 0.578 4.918 4.340 -0.001 0.000 0.281 419 Q C -0.256 175.830 176.000 0.143 0.000 1.099 419 Q CA -0.975 54.892 55.803 0.107 0.000 0.806 419 Q CB 1.114 29.922 28.738 0.117 0.000 1.419 419 Q HN 0.572 nan 8.270 nan 0.000 0.427 420 T N -3.380 111.251 114.554 0.129 0.000 3.105 420 T HA 0.341 4.691 4.350 -0.001 0.000 0.253 420 T C 0.681 175.476 174.700 0.159 0.000 1.047 420 T CA 0.250 62.440 62.100 0.149 0.000 0.944 420 T CB 0.082 69.019 68.868 0.115 0.000 1.016 420 T HN 0.724 nan 8.240 nan 0.000 0.544 421 G N 0.676 109.570 108.800 0.155 0.000 4.959 421 G HA2 0.309 4.268 3.960 -0.001 0.000 0.297 421 G HA3 0.309 4.268 3.960 -0.001 0.000 0.297 421 G C -0.696 174.294 174.900 0.150 0.000 1.351 421 G CA -0.613 44.566 45.100 0.133 0.000 1.016 421 G HN 0.595 nan 8.290 nan 0.000 0.592 422 H N 1.874 121.030 119.070 0.143 0.000 2.722 422 H HA 0.280 4.836 4.556 -0.001 0.000 0.328 422 H C -0.813 174.576 175.328 0.101 0.000 1.067 422 H CA -1.039 55.106 56.048 0.163 0.000 1.447 422 H CB 1.953 31.886 29.762 0.285 0.000 1.469 422 H HN 0.088 nan 8.280 nan 0.000 0.544 423 P HA -0.107 nan 4.420 nan 0.000 0.225 423 P C -0.006 177.271 177.300 -0.039 0.000 1.148 423 P CA 1.078 64.136 63.100 -0.070 0.000 0.779 423 P CB 0.653 32.269 31.700 -0.139 0.000 0.780 424 D N -1.659 118.785 120.400 0.072 0.000 2.482 424 D HA 0.137 4.777 4.640 -0.001 0.000 0.251 424 D C 0.123 176.061 176.300 -0.603 0.000 1.073 424 D CA 0.445 54.237 54.000 -0.348 0.000 0.892 424 D CB 0.279 40.708 40.800 -0.618 0.000 1.202 424 D HN 0.198 nan 8.370 nan 0.000 0.496 425 F N 2.162 122.293 119.950 0.301 0.000 2.507 425 F HA 0.367 4.894 4.527 -0.001 0.000 0.328 425 F C -2.227 173.699 175.800 0.211 0.000 1.136 425 F CA -2.264 55.845 58.000 0.182 0.000 0.930 425 F CB 2.264 41.436 39.000 0.287 0.000 1.166 425 F HN -0.310 nan 8.300 nan 0.000 0.436 426 P HA 0.463 nan 4.420 nan 0.000 0.278 426 P C 0.252 177.767 177.300 0.359 0.000 1.238 426 P CA 0.192 63.414 63.100 0.203 0.000 0.794 426 P CB 1.545 33.260 31.700 0.024 0.000 0.955 427 G N 1.928 110.941 108.800 0.354 0.000 2.610 427 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.304 427 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.304 427 G C -0.578 174.555 174.900 0.388 0.000 1.309 427 G CA -0.666 44.714 45.100 0.466 0.000 0.906 427 G HN 0.716 nan 8.290 nan 0.000 0.521 428 N N 0.086 118.965 118.700 0.299 0.000 2.421 428 N HA 0.411 5.151 4.740 -0.001 0.000 0.260 428 N C 0.029 175.637 175.510 0.163 0.000 1.173 428 N CA 0.181 53.324 53.050 0.155 0.000 0.960 428 N CB 0.397 38.898 38.487 0.023 0.000 1.273 428 N HN 0.707 nan 8.380 nan 0.000 0.497 429 V N 2.009 122.047 119.914 0.206 0.000 2.435 429 V HA 0.779 4.898 4.120 -0.001 0.000 0.290 429 V C 1.072 177.210 176.094 0.074 0.000 1.030 429 V CA -0.524 61.873 62.300 0.161 0.000 0.881 429 V CB 1.235 33.194 31.823 0.226 0.000 0.983 429 V HN 0.663 nan 8.190 nan 0.000 0.445 430 G N 2.114 110.897 108.800 -0.029 0.000 3.252 430 G HA2 0.470 4.430 3.960 -0.001 0.000 0.181 430 G HA3 0.470 4.430 3.960 -0.001 0.000 0.181 430 G C -1.608 173.268 174.900 -0.040 0.000 1.187 430 G CA -0.480 44.616 45.100 -0.007 0.000 0.886 430 G HN 0.441 nan 8.290 nan 0.000 0.615 431 Y N -0.450 119.755 120.300 -0.157 0.000 2.335 431 Y HA 0.437 4.987 4.550 -0.001 0.000 0.323 431 Y C 1.444 177.158 175.900 -0.311 0.000 1.224 431 Y CA -0.452 57.528 58.100 -0.199 0.000 1.241 431 Y CB 1.862 40.265 38.460 -0.095 0.000 1.235 431 Y HN 0.245 nan 8.280 nan 0.000 0.492 432 V N 4.929 124.175 119.914 -1.113 0.000 2.392 432 V HA -0.247 3.873 4.120 -0.001 0.000 0.249 432 V C -0.091 175.479 176.094 -0.872 0.000 1.059 432 V CA 1.686 63.319 62.300 -1.112 0.000 1.051 432 V CB -0.679 30.384 31.823 -1.267 0.000 0.658 432 V HN 0.669 nan 8.190 nan 0.000 0.455 433 Y N 0.989 120.820 120.300 -0.781 0.000 2.821 433 Y HA 0.717 5.267 4.550 -0.001 0.000 0.331 433 Y C 0.316 176.106 175.900 -0.184 0.000 1.251 433 Y CA -0.390 57.516 58.100 -0.322 0.000 1.494 433 Y CB -0.210 38.163 38.460 -0.146 0.000 1.493 433 Y HN 0.273 nan 8.280 nan 0.000 0.496 434 A N 0.901 123.691 122.820 -0.049 0.000 2.564 434 A HA 0.769 5.089 4.320 -0.001 0.000 0.288 434 A C -0.150 177.407 177.584 -0.044 0.000 1.164 434 A CA -0.855 51.154 52.037 -0.046 0.000 0.712 434 A CB 1.360 20.335 19.000 -0.042 0.000 1.303 434 A HN 0.479 nan 8.150 nan 0.000 0.418 435 E N -0.496 119.682 120.200 -0.037 0.000 2.789 435 E HA 0.106 4.455 4.350 -0.001 0.000 0.208 435 E C 0.474 177.062 176.600 -0.020 0.000 0.988 435 E CA -0.110 56.284 56.400 -0.009 0.000 1.092 435 E CB 0.807 30.512 29.700 0.009 0.000 1.066 435 E HN 0.667 nan 8.360 nan 0.000 0.465 436 E N 1.204 121.374 120.200 -0.050 0.000 2.028 436 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 436 E C 1.869 178.411 176.600 -0.097 0.000 0.988 436 E CA 1.739 58.096 56.400 -0.072 0.000 0.799 436 E CB -0.061 29.587 29.700 -0.085 0.000 0.755 436 E HN 0.279 nan 8.360 nan 0.000 0.447 437 A N 0.736 123.488 122.820 -0.114 0.000 1.933 437 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 437 A C 2.419 179.947 177.584 -0.093 0.000 1.175 437 A CA 2.072 54.026 52.037 -0.138 0.000 0.628 437 A CB -0.983 17.942 19.000 -0.125 0.000 0.814 437 A HN 0.383 nan 8.150 nan 0.000 0.444 438 A N -0.175 122.625 122.820 -0.033 0.000 1.902 438 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 438 A C 2.250 179.886 177.584 0.086 0.000 1.181 438 A CA 1.539 53.586 52.037 0.016 0.000 0.623 438 A CB -0.471 18.593 19.000 0.106 0.000 0.818 438 A HN 0.538 nan 8.150 nan 0.000 0.443 439 R N -0.995 119.543 120.500 0.063 0.000 2.096 439 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 439 R C 2.351 178.666 176.300 0.024 0.000 1.127 439 R CA 1.073 57.214 56.100 0.068 0.000 0.968 439 R CB -0.572 29.727 30.300 -0.001 0.000 0.861 439 R HN 0.547 nan 8.270 nan 0.000 0.440 440 G N 0.651 109.411 108.800 -0.068 0.000 2.432 440 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 440 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 440 G C 1.371 176.170 174.900 -0.168 0.000 1.135 440 G CA 0.337 45.359 45.100 -0.130 0.000 0.767 440 G HN 0.178 nan 8.290 nan 0.000 0.550 441 M N -0.898 118.589 119.600 -0.188 0.000 2.123 441 M HA 0.048 4.527 4.480 -0.001 0.000 0.263 441 M C 2.366 178.518 176.300 -0.247 0.000 1.069 441 M CA 1.223 56.356 55.300 -0.279 0.000 1.133 441 M CB -0.062 32.365 32.600 -0.287 0.000 1.356 441 M HN 0.359 nan 8.290 nan 0.000 0.415 442 Y N -1.285 118.983 120.300 -0.053 0.000 2.293 442 Y HA -0.265 4.285 4.550 -0.001 0.000 0.291 442 Y C 2.449 178.384 175.900 0.059 0.000 1.137 442 Y CA 1.701 59.781 58.100 -0.033 0.000 1.202 442 Y CB -0.591 37.795 38.460 -0.124 0.000 0.990 442 Y HN 0.440 nan 8.280 nan 0.000 0.537 443 H N -1.063 118.045 119.070 0.063 0.000 2.321 443 H HA -0.218 4.338 4.556 -0.001 0.000 0.300 443 H C 2.174 177.440 175.328 -0.103 0.000 1.087 443 H CA 2.360 58.399 56.048 -0.016 0.000 1.319 443 H CB -0.278 29.449 29.762 -0.058 0.000 1.379 443 H HN 0.367 nan 8.280 nan 0.000 0.501 444 H N -1.355 117.533 119.070 -0.303 0.000 2.389 444 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 444 H C 2.053 177.076 175.328 -0.508 0.000 1.081 444 H CA 1.815 57.524 56.048 -0.565 0.000 1.345 444 H CB -0.502 28.727 29.762 -0.889 0.000 1.393 444 H HN 0.573 nan 8.280 nan 0.000 0.520 445 W N 0.593 121.611 121.300 -0.470 0.000 2.335 445 W HA -0.275 4.384 4.660 -0.000 0.000 0.311 445 W C 2.364 178.747 176.519 -0.228 0.000 1.213 445 W CA 1.997 59.242 57.345 -0.166 0.000 1.274 445 W CB -0.301 29.199 29.460 0.067 0.000 1.148 445 W HN 0.246 nan 8.180 nan 0.000 0.498 446 M N 1.145 120.683 119.600 -0.104 0.000 2.159 446 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 446 M C 1.879 177.877 176.300 -0.503 0.000 1.063 446 M CA 1.902 56.998 55.300 -0.341 0.000 1.110 446 M CB -0.868 31.666 32.600 -0.110 0.000 1.374 446 M HN 0.137 nan 8.290 nan 0.000 0.411 447 R N -0.313 119.848 120.500 -0.565 0.000 2.073 447 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 447 R C 2.272 178.237 176.300 -0.559 0.000 1.134 447 R CA 1.831 57.593 56.100 -0.563 0.000 0.952 447 R CB -0.349 29.575 30.300 -0.626 0.000 0.850 447 R HN 0.475 nan 8.270 nan 0.000 0.433 448 M N -0.322 118.882 119.600 -0.660 0.000 2.296 448 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 448 M C 1.922 177.909 176.300 -0.522 0.000 1.064 448 M CA 1.142 56.103 55.300 -0.566 0.000 1.109 448 M CB 0.017 32.353 32.600 -0.440 0.000 1.396 448 M HN 0.108 nan 8.290 nan 0.000 0.430 449 M N -0.661 118.551 119.600 -0.647 0.000 2.506 449 M HA -0.010 4.470 4.480 -0.001 0.000 0.260 449 M C 2.084 178.120 176.300 -0.440 0.000 1.104 449 M CA 1.176 56.091 55.300 -0.641 0.000 1.112 449 M CB -0.594 31.372 32.600 -1.056 0.000 1.401 449 M HN 0.292 nan 8.290 nan 0.000 0.473 450 S N -1.380 114.085 115.700 -0.391 0.000 2.514 450 S HA 0.163 4.633 4.470 -0.001 0.000 0.223 450 S C 0.494 174.961 174.600 -0.223 0.000 1.046 450 S CA -0.374 57.667 58.200 -0.264 0.000 0.914 450 S CB 0.190 63.250 63.200 -0.232 0.000 0.807 450 S HN 0.397 nan 8.310 nan 0.000 0.497 451 E N 3.209 123.247 120.200 -0.270 0.000 2.055 451 E HA 0.270 4.620 4.350 -0.001 0.000 0.274 451 E C -1.987 174.452 176.600 -0.269 0.000 0.949 451 E CA -2.348 53.911 56.400 -0.235 0.000 0.775 451 E CB 1.450 31.011 29.700 -0.232 0.000 1.097 451 E HN 0.264 nan 8.360 nan 0.000 0.404 452 P HA -0.092 nan 4.420 nan 0.000 0.225 452 P C 0.372 177.547 177.300 -0.209 0.000 1.156 452 P CA 0.641 63.627 63.100 -0.190 0.000 0.787 452 P CB 0.543 32.173 31.700 -0.117 0.000 0.802 453 S N -1.655 113.931 115.700 -0.190 0.000 2.568 453 S HA 0.349 4.819 4.470 -0.001 0.000 0.302 453 S C -0.123 174.387 174.600 -0.150 0.000 1.082 453 S CA -0.746 57.380 58.200 -0.123 0.000 1.009 453 S CB 0.548 63.733 63.200 -0.025 0.000 1.069 453 S HN -0.012 nan 8.310 nan 0.000 0.500 454 W N 2.348 123.665 121.300 0.027 0.000 3.047 454 W HA 0.204 4.864 4.660 -0.001 0.000 0.250 454 W C 2.186 178.724 176.519 0.031 0.000 1.314 454 W CA 0.291 57.665 57.345 0.048 0.000 1.540 454 W CB -0.033 29.460 29.460 0.054 0.000 1.127 454 W HN 0.884 nan 8.180 nan 0.000 0.679 455 A N -0.014 122.925 122.820 0.199 0.000 1.930 455 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 455 A C 2.003 179.644 177.584 0.094 0.000 1.175 455 A CA 2.264 54.375 52.037 0.123 0.000 0.627 455 A CB -1.069 17.976 19.000 0.076 0.000 0.815 455 A HN 0.268 nan 8.150 nan 0.000 0.443 456 T N -3.240 111.354 114.554 0.067 0.000 3.037 456 T HA 0.258 4.608 4.350 -0.001 0.000 0.252 456 T C 1.711 176.458 174.700 0.078 0.000 1.073 456 T CA 0.634 62.761 62.100 0.046 0.000 1.091 456 T CB -0.141 68.726 68.868 -0.001 0.000 0.935 456 T HN 0.218 nan 8.240 nan 0.000 0.488 457 L N 0.834 122.120 121.223 0.104 0.000 2.209 457 L HA 0.241 4.580 4.340 -0.001 0.000 0.207 457 L C 1.398 178.559 176.870 0.486 0.000 1.094 457 L CA 0.223 55.180 54.840 0.195 0.000 0.790 457 L CB -0.155 41.834 42.059 -0.117 0.000 0.932 457 L HN 0.373 nan 8.230 nan 0.000 0.447 458 K N 1.531 122.162 120.400 0.384 0.000 2.380 458 K HA 0.166 4.486 4.320 -0.001 0.000 0.267 458 K C -2.307 174.143 176.600 -0.251 0.000 0.990 458 K CA -1.218 55.101 56.287 0.054 0.000 0.946 458 K CB -0.208 32.323 32.500 0.051 0.000 0.937 458 K HN -0.125 nan 8.250 nan 0.000 0.491 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.773 63.100 -0.545 0.000 0.800 459 P CB 0.000 31.245 31.700 -0.758 0.000 0.726