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_K 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 0.000 175.444 175.510 -0.111 0.000 1.280 18 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 18 N CB 0.000 38.495 38.487 0.013 0.000 1.341 19 W N 1.622 122.914 121.300 -0.014 0.000 2.368 19 W HA 0.223 4.883 4.660 -0.000 0.000 0.316 19 W C 0.885 177.382 176.519 -0.038 0.000 1.375 19 W CA -0.059 57.272 57.345 -0.022 0.000 1.261 19 W CB 0.302 29.746 29.460 -0.026 0.000 1.298 19 W HN 0.357 nan 8.180 nan 0.000 0.539 20 T N 1.655 116.314 114.554 0.176 0.000 2.910 20 T HA 0.198 4.548 4.350 -0.000 0.000 0.293 20 T C -1.777 172.978 174.700 0.090 0.000 1.015 20 T CA -1.745 60.411 62.100 0.092 0.000 1.094 20 T CB 1.609 70.503 68.868 0.043 0.000 0.968 20 T HN 0.127 nan 8.240 nan 0.000 0.521 21 P HA -0.100 nan 4.420 nan 0.000 0.217 21 P C 1.325 178.623 177.300 -0.004 0.000 1.148 21 P CA 0.913 64.004 63.100 -0.015 0.000 0.828 21 P CB 0.126 31.804 31.700 -0.037 0.000 0.783 22 E N -0.736 119.474 120.200 0.016 0.000 2.204 22 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 22 E C 1.806 178.434 176.600 0.047 0.000 0.989 22 E CA 0.971 57.384 56.400 0.020 0.000 0.824 22 E CB -0.276 29.435 29.700 0.018 0.000 0.756 22 E HN 0.127 nan 8.360 nan 0.000 0.477 23 A N 1.098 123.975 122.820 0.094 0.000 1.911 23 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 23 A C 2.120 179.798 177.584 0.156 0.000 1.189 23 A CA 0.757 52.897 52.037 0.172 0.000 0.639 23 A CB -0.487 18.688 19.000 0.290 0.000 0.839 23 A HN 0.434 nan 8.150 nan 0.000 0.449 24 I N -3.534 117.092 120.570 0.092 0.000 3.111 24 I HA 0.010 4.180 4.170 -0.000 0.000 0.272 24 I C 2.019 178.079 176.117 -0.095 0.000 1.268 24 I CA 0.796 62.051 61.300 -0.076 0.000 1.467 24 I CB -0.342 37.530 38.000 -0.214 0.000 1.087 24 I HN 0.121 nan 8.210 nan 0.000 0.467 25 R N 1.590 122.057 120.500 -0.055 0.000 2.153 25 R HA 0.064 4.404 4.340 -0.000 0.000 0.218 25 R C 2.159 178.450 176.300 -0.016 0.000 1.072 25 R CA 1.063 57.129 56.100 -0.056 0.000 0.990 25 R CB -0.152 30.120 30.300 -0.047 0.000 0.889 25 R HN 0.539 nan 8.270 nan 0.000 0.452 26 G N -0.071 108.735 108.800 0.009 0.000 3.088 26 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.212 26 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.212 26 G C 1.154 176.062 174.900 0.014 0.000 1.173 26 G CA -0.179 44.933 45.100 0.020 0.000 0.779 26 G HN 0.115 nan 8.290 nan 0.000 0.540 27 L N -0.193 121.032 121.223 0.003 0.000 2.270 27 L HA 0.185 4.525 4.340 -0.000 0.000 0.210 27 L C 0.176 177.012 176.870 -0.056 0.000 1.104 27 L CA 0.379 55.204 54.840 -0.026 0.000 0.804 27 L CB 0.321 42.364 42.059 -0.026 0.000 0.937 27 L HN -0.051 nan 8.230 nan 0.000 0.450 28 V N -0.241 119.666 119.914 -0.011 0.000 2.482 28 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 28 V C -1.289 174.818 176.094 0.022 0.000 1.026 28 V CA -0.712 61.580 62.300 -0.015 0.000 0.856 28 V CB 2.031 33.889 31.823 0.058 0.000 1.001 28 V HN -0.052 nan 8.190 nan 0.000 0.424 29 D N 3.482 123.887 120.400 0.009 0.000 2.453 29 D HA 0.295 4.935 4.640 -0.000 0.000 0.238 29 D C 0.814 177.133 176.300 0.033 0.000 1.088 29 D CA -0.425 53.593 54.000 0.030 0.000 0.854 29 D CB 2.024 42.830 40.800 0.010 0.000 1.076 29 D HN 0.679 nan 8.370 nan 0.000 0.533 30 Q N 2.312 122.148 119.800 0.060 0.000 2.425 30 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 30 Q C 0.443 176.439 176.000 -0.007 0.000 0.933 30 Q CA 0.454 56.272 55.803 0.025 0.000 0.939 30 Q CB 0.412 29.151 28.738 0.001 0.000 1.044 30 Q HN 0.261 nan 8.270 nan 0.000 0.513 31 E N 2.100 122.300 120.200 0.001 0.000 2.033 31 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 31 E C 1.356 177.952 176.600 -0.006 0.000 0.979 31 E CA 1.051 57.447 56.400 -0.007 0.000 0.802 31 E CB 0.052 29.752 29.700 0.001 0.000 0.763 31 E HN 0.388 nan 8.360 nan 0.000 0.449 32 K N -0.233 120.166 120.400 -0.002 0.000 2.404 32 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 32 K C 0.212 176.808 176.600 -0.006 0.000 1.023 32 K CA 0.448 56.732 56.287 -0.004 0.000 1.094 32 K CB 0.647 33.145 32.500 -0.003 0.000 0.841 32 K HN 0.217 nan 8.250 nan 0.000 0.523 33 G N 2.292 111.088 108.800 -0.005 0.000 2.415 33 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.283 33 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.283 33 G C -0.553 174.338 174.900 -0.015 0.000 1.014 33 G CA -0.084 45.012 45.100 -0.006 0.000 1.323 33 G HN 0.161 nan 8.290 nan 0.000 0.502 34 L N 0.447 121.654 121.223 -0.027 0.000 2.431 34 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 34 L C 0.139 176.955 176.870 -0.090 0.000 0.978 34 L CA -1.007 53.806 54.840 -0.046 0.000 0.822 34 L CB 2.219 44.259 42.059 -0.032 0.000 1.310 34 L HN 0.216 nan 8.230 nan 0.000 0.409 35 L N 2.122 123.269 121.223 -0.127 0.000 2.362 35 L HA 0.459 4.798 4.340 -0.000 0.000 0.275 35 L C -0.603 176.158 176.870 -0.182 0.000 0.998 35 L CA -0.597 54.105 54.840 -0.231 0.000 0.820 35 L CB 2.161 44.002 42.059 -0.365 0.000 1.270 35 L HN 0.504 nan 8.230 nan 0.000 0.415 36 D N 4.219 124.492 120.400 -0.213 0.000 2.317 36 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 36 D C -1.793 174.381 176.300 -0.211 0.000 1.174 36 D CA -1.634 52.271 54.000 -0.158 0.000 0.866 36 D CB 2.090 42.819 40.800 -0.118 0.000 1.127 36 D HN 0.214 nan 8.370 nan 0.000 0.467 37 P HA -0.074 nan 4.420 nan 0.000 0.219 37 P C 1.131 178.419 177.300 -0.020 0.000 1.146 37 P CA 0.855 63.974 63.100 0.033 0.000 0.808 37 P CB 0.250 31.989 31.700 0.066 0.000 0.779 38 R N -0.018 120.445 120.500 -0.061 0.000 2.200 38 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 38 R C 2.305 178.523 176.300 -0.138 0.000 1.127 38 R CA 1.291 57.374 56.100 -0.027 0.000 0.989 38 R CB -1.090 29.245 30.300 0.059 0.000 0.869 38 R HN 0.363 nan 8.270 nan 0.000 0.459 39 I N -2.543 117.799 120.570 -0.380 0.000 2.454 39 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 39 I C 1.148 176.895 176.117 -0.617 0.000 1.156 39 I CA 1.511 62.461 61.300 -0.584 0.000 1.433 39 I CB -0.354 37.038 38.000 -1.013 0.000 1.082 39 I HN 0.042 nan 8.210 nan 0.000 0.432 40 Y N 1.151 121.245 120.300 -0.343 0.000 2.490 40 Y HA 0.340 4.890 4.550 -0.000 0.000 0.285 40 Y C 2.618 178.448 175.900 -0.116 0.000 1.117 40 Y CA 0.487 58.377 58.100 -0.349 0.000 1.262 40 Y CB -0.054 38.150 38.460 -0.426 0.000 1.043 40 Y HN 0.216 nan 8.280 nan 0.000 0.553 41 A N -1.030 121.839 122.820 0.082 0.000 2.013 41 A HA 0.002 4.322 4.320 -0.000 0.000 0.204 41 A C 0.628 178.272 177.584 0.100 0.000 1.262 41 A CA -0.156 51.941 52.037 0.100 0.000 0.800 41 A CB -0.079 18.987 19.000 0.110 0.000 0.909 41 A HN 0.184 nan 8.150 nan 0.000 0.472 42 D N 0.131 120.597 120.400 0.109 0.000 2.458 42 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 42 D C 0.815 177.235 176.300 0.200 0.000 1.146 42 D CA 0.212 54.318 54.000 0.175 0.000 0.877 42 D CB 1.196 42.134 40.800 0.229 0.000 1.176 42 D HN 0.264 nan 8.370 nan 0.000 0.461 43 Q N 2.302 122.222 119.800 0.200 0.000 2.123 43 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 43 Q C 1.736 177.897 176.000 0.269 0.000 0.966 43 Q CA 1.405 57.329 55.803 0.201 0.000 0.845 43 Q CB -0.107 28.716 28.738 0.143 0.000 0.907 43 Q HN 0.402 nan 8.270 nan 0.000 0.439 44 S N 0.060 115.941 115.700 0.303 0.000 2.368 44 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 44 S C 1.795 176.577 174.600 0.303 0.000 1.029 44 S CA 1.089 59.496 58.200 0.346 0.000 0.988 44 S CB -0.312 63.180 63.200 0.486 0.000 0.838 44 S HN 0.379 nan 8.310 nan 0.000 0.462 45 L N -0.065 121.297 121.223 0.232 0.000 2.042 45 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 45 L C 2.356 179.334 176.870 0.180 0.000 1.076 45 L CA 1.646 56.498 54.840 0.020 0.000 0.749 45 L CB -0.605 41.396 42.059 -0.097 0.000 0.893 45 L HN 0.350 nan 8.230 nan 0.000 0.432 46 Y N 1.190 121.585 120.300 0.158 0.000 2.165 46 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 46 Y C 2.439 178.431 175.900 0.153 0.000 1.155 46 Y CA 1.922 60.142 58.100 0.200 0.000 1.164 46 Y CB -0.152 38.407 38.460 0.164 0.000 0.978 46 Y HN 0.198 nan 8.280 nan 0.000 0.513 47 E N 0.044 120.326 120.200 0.136 0.000 2.110 47 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 47 E C 2.151 178.734 176.600 -0.028 0.000 0.988 47 E CA 1.574 57.993 56.400 0.030 0.000 0.804 47 E CB -0.264 29.510 29.700 0.123 0.000 0.745 47 E HN 0.518 nan 8.360 nan 0.000 0.458 48 L N 0.731 121.961 121.223 0.011 0.000 2.093 48 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 48 L C 2.300 179.139 176.870 -0.051 0.000 1.085 48 L CA 1.083 55.906 54.840 -0.030 0.000 0.755 48 L CB -0.417 41.610 42.059 -0.053 0.000 0.904 48 L HN 0.107 nan 8.230 nan 0.000 0.435 49 E N 0.540 120.739 120.200 -0.001 0.000 2.085 49 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 49 E C 2.326 179.015 176.600 0.149 0.000 0.994 49 E CA 1.153 57.626 56.400 0.121 0.000 0.801 49 E CB -0.198 29.728 29.700 0.377 0.000 0.743 49 E HN 0.467 nan 8.360 nan 0.000 0.453 50 L N 0.538 121.713 121.223 -0.080 0.000 2.261 50 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 50 L C 2.505 179.375 176.870 -0.000 0.000 1.114 50 L CA 1.107 55.889 54.840 -0.096 0.000 0.777 50 L CB -0.262 41.627 42.059 -0.283 0.000 0.910 50 L HN 0.226 nan 8.230 nan 0.000 0.440 51 E N -0.347 119.839 120.200 -0.025 0.000 2.134 51 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 51 E C 2.326 178.905 176.600 -0.035 0.000 0.937 51 E CA -0.163 56.218 56.400 -0.032 0.000 0.874 51 E CB 0.272 29.940 29.700 -0.053 0.000 0.853 51 E HN 0.209 nan 8.360 nan 0.000 0.471 52 R N 0.394 120.849 120.500 -0.076 0.000 2.115 52 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 52 R C 2.190 178.409 176.300 -0.135 0.000 1.100 52 R CA 0.821 56.835 56.100 -0.142 0.000 0.980 52 R CB -0.083 30.089 30.300 -0.212 0.000 0.875 52 R HN 0.191 nan 8.270 nan 0.000 0.445 53 V N -0.429 119.429 119.914 -0.093 0.000 2.502 53 V HA -0.020 4.099 4.120 -0.000 0.000 0.234 53 V C 1.854 177.843 176.094 -0.175 0.000 1.072 53 V CA 1.011 63.226 62.300 -0.141 0.000 1.094 53 V CB -0.473 31.222 31.823 -0.213 0.000 0.761 53 V HN 0.003 nan 8.190 nan 0.000 0.489 54 F N 1.659 121.561 119.950 -0.079 0.000 2.325 54 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 54 F C 2.329 178.162 175.800 0.056 0.000 1.090 54 F CA 1.251 59.209 58.000 -0.069 0.000 1.392 54 F CB -0.876 38.033 39.000 -0.152 0.000 1.053 54 F HN 0.232 nan 8.300 nan 0.000 0.521 55 G N 0.527 109.451 108.800 0.207 0.000 2.443 55 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 55 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 55 G C 1.179 176.230 174.900 0.251 0.000 1.131 55 G CA 0.423 45.650 45.100 0.212 0.000 0.775 55 G HN 0.452 nan 8.290 nan 0.000 0.547 56 R N -0.725 119.882 120.500 0.177 0.000 2.698 56 R HA 0.544 4.884 4.340 -0.000 0.000 0.422 56 R C -0.615 175.841 176.300 0.259 0.000 1.073 56 R CA -0.297 55.943 56.100 0.232 0.000 1.054 56 R CB 0.335 30.824 30.300 0.315 0.000 1.373 56 R HN 0.029 nan 8.270 nan 0.000 0.593 57 S N 0.159 115.918 115.700 0.098 0.000 2.607 57 S HA 0.416 4.886 4.470 -0.000 0.000 0.303 57 S C -1.247 173.235 174.600 -0.197 0.000 1.086 57 S CA -0.705 57.547 58.200 0.087 0.000 0.995 57 S CB 0.948 64.254 63.200 0.177 0.000 1.084 57 S HN 0.328 nan 8.310 nan 0.000 0.507 58 W N 2.449 123.542 121.300 -0.344 0.000 2.388 58 W HA 0.485 5.145 4.660 -0.000 0.000 0.308 58 W C -0.676 175.907 176.519 0.106 0.000 1.263 58 W CA -0.315 56.863 57.345 -0.278 0.000 1.286 58 W CB 0.136 29.179 29.460 -0.695 0.000 1.294 58 W HN 0.258 nan 8.180 nan 0.000 0.493 59 L N 5.400 126.849 121.223 0.376 0.000 2.322 59 L HA 0.417 4.756 4.340 -0.000 0.000 0.281 59 L C -0.192 176.813 176.870 0.225 0.000 1.014 59 L CA -1.382 53.633 54.840 0.292 0.000 0.815 59 L CB 1.082 43.207 42.059 0.111 0.000 1.247 59 L HN 0.211 nan 8.230 nan 0.000 0.421 60 L N 3.623 124.881 121.223 0.059 0.000 2.410 60 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 60 L C 0.280 177.055 176.870 -0.159 0.000 1.152 60 L CA 0.637 55.262 54.840 -0.359 0.000 0.855 60 L CB 0.597 42.454 42.059 -0.336 0.000 1.129 60 L HN 0.619 nan 8.230 nan 0.000 0.463 61 L N 4.631 125.745 121.223 -0.181 0.000 2.609 61 L HA 0.581 4.921 4.340 -0.000 0.000 0.230 61 L C 0.996 177.787 176.870 -0.132 0.000 1.064 61 L CA 0.361 55.138 54.840 -0.105 0.000 0.873 61 L CB -0.023 41.969 42.059 -0.111 0.000 1.139 61 L HN 0.878 nan 8.230 nan 0.000 0.490 62 G N -1.794 106.911 108.800 -0.158 0.000 2.368 62 G HA2 0.069 4.029 3.960 -0.000 0.000 0.269 62 G HA3 0.069 4.029 3.960 -0.000 0.000 0.269 62 G C -1.901 172.988 174.900 -0.019 0.000 1.291 62 G CA -0.656 44.289 45.100 -0.259 0.000 0.903 62 G HN -0.044 nan 8.290 nan 0.000 0.483 63 H N 0.328 119.422 119.070 0.040 0.000 2.616 63 H HA 0.460 5.016 4.556 -0.000 0.000 0.353 63 H C 1.040 176.374 175.328 0.009 0.000 1.170 63 H CA -0.133 55.932 56.048 0.027 0.000 1.212 63 H CB 2.229 31.971 29.762 -0.034 0.000 1.653 63 H HN 0.623 nan 8.280 nan 0.000 0.537 64 E N 0.791 120.719 120.200 -0.453 0.000 2.118 64 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 64 E C 1.810 178.393 176.600 -0.027 0.000 0.992 64 E CA 1.590 57.862 56.400 -0.213 0.000 0.804 64 E CB 0.179 29.708 29.700 -0.285 0.000 0.741 64 E HN 0.600 nan 8.360 nan 0.000 0.458 65 S N -0.252 115.526 115.700 0.129 0.000 2.474 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 65 S C 1.468 176.026 174.600 -0.069 0.000 0.997 65 S CA 0.846 59.071 58.200 0.041 0.000 0.949 65 S CB -0.399 62.823 63.200 0.037 0.000 0.766 65 S HN 0.367 nan 8.310 nan 0.000 0.517 66 H N 0.902 119.973 119.070 0.002 0.000 2.491 66 H HA 0.129 4.685 4.556 -0.000 0.000 0.290 66 H C 0.781 176.072 175.328 -0.061 0.000 1.050 66 H CA 1.215 57.224 56.048 -0.064 0.000 1.309 66 H CB 0.211 29.900 29.762 -0.122 0.000 1.392 66 H HN 0.495 nan 8.280 nan 0.000 0.554 67 V N -1.517 118.436 119.914 0.066 0.000 2.405 67 V HA 0.242 4.362 4.120 -0.000 0.000 0.253 67 V C -2.343 173.764 176.094 0.020 0.000 0.963 67 V CA -1.389 60.932 62.300 0.034 0.000 1.003 67 V CB 1.496 33.348 31.823 0.048 0.000 1.251 67 V HN 0.048 nan 8.190 nan 0.000 0.520 68 P HA 0.155 nan 4.420 nan 0.000 0.224 68 P C 0.324 177.630 177.300 0.010 0.000 1.157 68 P CA 1.119 64.221 63.100 0.004 0.000 0.799 68 P CB 0.791 32.488 31.700 -0.005 0.000 0.809 69 E N -0.555 119.654 120.200 0.014 0.000 2.299 69 E HA 0.278 4.628 4.350 -0.000 0.000 0.260 69 E C -0.211 176.414 176.600 0.042 0.000 0.944 69 E CA -0.690 55.723 56.400 0.021 0.000 0.815 69 E CB 0.426 30.134 29.700 0.013 0.000 1.252 69 E HN -0.204 nan 8.360 nan 0.000 0.418 70 T N 0.732 115.313 114.554 0.045 0.000 2.831 70 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 70 T C 1.055 175.804 174.700 0.083 0.000 0.981 70 T CA 1.163 63.301 62.100 0.064 0.000 1.174 70 T CB 0.004 68.902 68.868 0.051 0.000 0.929 70 T HN 0.713 nan 8.240 nan 0.000 0.532 71 G N 3.383 112.261 108.800 0.130 0.000 2.179 71 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 71 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 71 G C -0.197 174.849 174.900 0.244 0.000 0.977 71 G CA -0.346 44.862 45.100 0.179 0.000 0.641 71 G HN 0.694 nan 8.290 nan 0.000 0.533 72 D N 0.620 121.114 120.400 0.157 0.000 2.351 72 D HA 0.561 5.201 4.640 -0.000 0.000 0.251 72 D C 0.561 176.966 176.300 0.175 0.000 1.137 72 D CA 0.341 54.383 54.000 0.069 0.000 0.879 72 D CB 0.469 41.269 40.800 -0.000 0.000 1.181 72 D HN 0.446 nan 8.370 nan 0.000 0.448 73 F N 0.325 120.346 119.950 0.118 0.000 2.603 73 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 73 F C -1.382 174.447 175.800 0.048 0.000 1.066 73 F CA -1.508 56.560 58.000 0.114 0.000 0.941 73 F CB 1.180 40.333 39.000 0.254 0.000 1.291 73 F HN 0.074 nan 8.300 nan 0.000 0.472 74 L N 2.700 124.044 121.223 0.202 0.000 2.471 74 L HA 0.746 5.086 4.340 -0.000 0.000 0.263 74 L C -0.642 176.286 176.870 0.097 0.000 0.985 74 L CA -0.568 54.325 54.840 0.089 0.000 0.868 74 L CB 1.210 43.245 42.059 -0.040 0.000 1.203 74 L HN 1.012 nan 8.230 nan 0.000 0.429 75 A N 3.259 126.182 122.820 0.172 0.000 2.476 75 A HA 0.537 4.857 4.320 -0.000 0.000 0.275 75 A C 0.343 177.987 177.584 0.099 0.000 1.133 75 A CA 0.768 52.840 52.037 0.059 0.000 0.797 75 A CB -0.032 19.024 19.000 0.093 0.000 1.081 75 A HN 0.735 nan 8.150 nan 0.000 0.510 76 T N 1.498 116.008 114.554 -0.073 0.000 2.573 76 T HA 0.724 5.074 4.350 -0.000 0.000 0.259 76 T C -1.301 173.089 174.700 -0.517 0.000 0.886 76 T CA -0.356 61.677 62.100 -0.112 0.000 1.110 76 T CB 0.561 69.426 68.868 -0.005 0.000 1.421 76 T HN 0.471 nan 8.240 nan 0.000 0.523 77 Y N -0.132 119.838 120.300 -0.550 0.000 2.553 77 Y HA 0.687 5.237 4.550 -0.000 0.000 0.347 77 Y C -0.247 175.513 175.900 -0.233 0.000 1.019 77 Y CA -0.944 56.842 58.100 -0.525 0.000 1.032 77 Y CB 2.364 40.204 38.460 -1.033 0.000 1.284 77 Y HN 0.430 nan 8.280 nan 0.000 0.466 78 M N 2.523 122.166 119.600 0.070 0.000 2.022 78 M HA 0.432 4.912 4.480 -0.000 0.000 0.298 78 M C 0.502 176.902 176.300 0.167 0.000 0.909 78 M CA -0.136 55.244 55.300 0.134 0.000 0.914 78 M CB 1.459 34.128 32.600 0.116 0.000 1.486 78 M HN 0.986 nan 8.290 nan 0.000 0.415 79 G N 2.583 111.420 108.800 0.063 0.000 2.601 79 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.306 79 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.306 79 G C 0.443 175.223 174.900 -0.199 0.000 1.172 79 G CA 0.535 45.477 45.100 -0.262 0.000 0.966 79 G HN 0.710 nan 8.290 nan 0.000 0.542 80 E N 1.350 121.485 120.200 -0.110 0.000 2.526 80 E HA 0.140 4.490 4.350 -0.000 0.000 0.208 80 E C -0.535 176.160 176.600 0.158 0.000 0.997 80 E CA -0.183 56.201 56.400 -0.027 0.000 0.961 80 E CB 0.474 30.153 29.700 -0.035 0.000 1.030 80 E HN 0.473 nan 8.360 nan 0.000 0.483 81 D N 3.646 124.138 120.400 0.153 0.000 2.325 81 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 81 D C -2.278 174.055 176.300 0.056 0.000 1.196 81 D CA -1.451 52.627 54.000 0.130 0.000 0.866 81 D CB 1.322 42.211 40.800 0.148 0.000 1.101 81 D HN -0.004 nan 8.370 nan 0.000 0.476 82 P HA 0.022 nan 4.420 nan 0.000 0.276 82 P C -0.296 176.808 177.300 -0.327 0.000 1.235 82 P CA -0.316 62.403 63.100 -0.636 0.000 0.772 82 P CB 1.098 32.480 31.700 -0.531 0.000 0.871 83 V N 1.415 121.097 119.914 -0.386 0.000 3.040 83 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 83 V C -0.643 175.212 176.094 -0.398 0.000 1.115 83 V CA -1.113 61.010 62.300 -0.295 0.000 0.998 83 V CB 2.246 33.937 31.823 -0.219 0.000 1.042 83 V HN 0.201 nan 8.190 nan 0.000 0.433 84 V N 4.049 123.602 119.914 -0.602 0.000 2.378 84 V HA 0.487 4.607 4.120 -0.000 0.000 0.288 84 V C -0.039 175.699 176.094 -0.594 0.000 1.016 84 V CA -0.316 61.584 62.300 -0.667 0.000 0.840 84 V CB 1.429 32.612 31.823 -1.066 0.000 0.994 84 V HN 1.019 nan 8.190 nan 0.000 0.431 85 M N 6.419 125.857 119.600 -0.270 0.000 2.061 85 M HA 0.663 5.143 4.480 -0.000 0.000 0.346 85 M C -1.424 174.868 176.300 -0.013 0.000 1.112 85 M CA -0.290 54.920 55.300 -0.149 0.000 1.021 85 M CB 1.177 33.718 32.600 -0.100 0.000 1.530 85 M HN 0.561 nan 8.290 nan 0.000 0.437 86 V N 5.853 125.783 119.914 0.027 0.000 2.638 86 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 86 V C -1.003 175.185 176.094 0.157 0.000 1.052 86 V CA -0.794 61.611 62.300 0.176 0.000 0.885 86 V CB 2.074 34.086 31.823 0.314 0.000 0.999 86 V HN 0.962 nan 8.190 nan 0.000 0.424 87 R N 5.439 126.027 120.500 0.148 0.000 2.347 87 R HA 0.427 4.767 4.340 -0.000 0.000 0.304 87 R C 0.061 176.435 176.300 0.124 0.000 1.072 87 R CA 0.104 56.269 56.100 0.107 0.000 0.980 87 R CB 0.664 31.010 30.300 0.077 0.000 0.986 87 R HN 0.774 nan 8.270 nan 0.000 0.448 88 Q N 2.988 122.849 119.800 0.102 0.000 2.162 88 Q HA 0.112 4.452 4.340 -0.000 0.000 0.197 88 Q C 0.483 176.526 176.000 0.072 0.000 1.013 88 Q CA -0.412 55.451 55.803 0.100 0.000 1.040 88 Q CB 0.508 29.301 28.738 0.093 0.000 1.114 88 Q HN 0.660 nan 8.270 nan 0.000 0.547 89 K N 0.776 121.215 120.400 0.065 0.000 2.057 89 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 89 K C 0.759 177.381 176.600 0.036 0.000 1.050 89 K CA 1.579 57.894 56.287 0.047 0.000 0.935 89 K CB 0.048 32.574 32.500 0.043 0.000 0.715 89 K HN 0.609 nan 8.250 nan 0.000 0.439 90 D N 0.620 121.042 120.400 0.037 0.000 2.332 90 D HA -0.080 4.560 4.640 -0.000 0.000 0.244 90 D C -0.137 176.178 176.300 0.026 0.000 1.136 90 D CA 0.328 54.344 54.000 0.028 0.000 0.884 90 D CB -0.001 40.815 40.800 0.027 0.000 0.906 90 D HN 0.227 nan 8.370 nan 0.000 0.520 91 K N -0.788 119.630 120.400 0.030 0.000 3.495 91 K HA -0.209 4.111 4.320 -0.000 0.000 0.315 91 K C 0.214 176.829 176.600 0.025 0.000 1.301 91 K CA 1.076 57.378 56.287 0.025 0.000 0.985 91 K CB -1.755 30.753 32.500 0.013 0.000 1.244 91 K HN 0.524 nan 8.250 nan 0.000 0.433 92 S N 0.536 116.255 115.700 0.032 0.000 2.593 92 S HA 0.516 4.986 4.470 -0.000 0.000 0.269 92 S C 0.312 174.939 174.600 0.046 0.000 1.334 92 S CA -0.729 57.492 58.200 0.034 0.000 1.015 92 S CB 1.128 64.351 63.200 0.038 0.000 0.912 92 S HN 0.244 nan 8.310 nan 0.000 0.541 93 I N 1.925 122.520 120.570 0.041 0.000 2.404 93 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 93 I C 0.028 176.179 176.117 0.056 0.000 0.992 93 I CA -0.705 60.624 61.300 0.048 0.000 1.149 93 I CB 1.663 39.678 38.000 0.025 0.000 1.315 93 I HN 0.764 nan 8.210 nan 0.000 0.446 94 K N 5.170 125.614 120.400 0.074 0.000 2.375 94 K HA 0.802 5.122 4.320 -0.000 0.000 0.249 94 K C -1.618 175.010 176.600 0.046 0.000 0.942 94 K CA -0.821 55.515 56.287 0.082 0.000 0.806 94 K CB 2.724 35.301 32.500 0.129 0.000 1.227 94 K HN 0.307 nan 8.250 nan 0.000 0.430 95 V N 3.461 123.372 119.914 -0.005 0.000 2.407 95 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 95 V C -0.938 175.113 176.094 -0.072 0.000 1.018 95 V CA -0.740 61.472 62.300 -0.147 0.000 0.842 95 V CB 0.330 32.027 31.823 -0.210 0.000 0.996 95 V HN 0.766 nan 8.190 nan 0.000 0.426 96 F N 3.477 123.382 119.950 -0.076 0.000 2.556 96 F HA 0.847 5.374 4.527 -0.000 0.000 0.327 96 F C -0.672 175.139 175.800 0.018 0.000 1.059 96 F CA -1.799 56.197 58.000 -0.007 0.000 0.953 96 F CB 1.157 40.138 39.000 -0.032 0.000 1.227 96 F HN 0.332 nan 8.300 nan 0.000 0.478 97 L N 2.788 124.237 121.223 0.377 0.000 2.499 97 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 97 L C 0.636 177.585 176.870 0.133 0.000 1.195 97 L CA 0.407 55.400 54.840 0.256 0.000 0.882 97 L CB -0.110 42.075 42.059 0.209 0.000 1.133 97 L HN 0.791 nan 8.230 nan 0.000 0.483 98 N N 4.560 123.239 118.700 -0.035 0.000 3.111 98 N HA 0.036 4.776 4.740 -0.000 0.000 0.302 98 N C -0.916 174.572 175.510 -0.038 0.000 1.317 98 N CA 0.247 53.243 53.050 -0.089 0.000 1.151 98 N CB -0.269 38.097 38.487 -0.201 0.000 1.456 98 N HN 0.690 nan 8.380 nan 0.000 0.547 99 Q N 0.702 120.509 119.800 0.013 0.000 2.275 99 Q HA 0.200 4.540 4.340 -0.000 0.000 0.266 99 Q C -1.196 174.840 176.000 0.060 0.000 1.002 99 Q CA -0.660 55.160 55.803 0.027 0.000 0.761 99 Q CB 1.361 30.115 28.738 0.026 0.000 1.255 99 Q HN 0.344 nan 8.270 nan 0.000 0.446 100 C N 4.725 124.072 119.300 0.077 0.000 2.629 100 C HA 0.251 4.711 4.460 -0.000 0.000 0.410 100 C C 1.413 176.505 174.990 0.171 0.000 1.339 100 C CA -0.079 59.044 59.018 0.176 0.000 1.810 100 C CB -0.271 27.586 27.740 0.195 0.000 2.549 100 C HN 0.982 nan 8.230 nan 0.000 0.589 101 R N 2.321 123.002 120.500 0.300 0.000 2.339 101 R HA -0.047 4.292 4.340 -0.000 0.000 0.199 101 R C 1.883 178.317 176.300 0.223 0.000 1.018 101 R CA 0.442 56.743 56.100 0.334 0.000 1.036 101 R CB -0.351 30.287 30.300 0.563 0.000 0.899 101 R HN 0.864 nan 8.270 nan 0.000 0.473 102 H N 0.149 119.082 119.070 -0.229 0.000 2.266 102 H HA 0.038 4.594 4.556 -0.000 0.000 0.308 102 H C 0.798 175.967 175.328 -0.266 0.000 1.057 102 H CA 1.163 56.895 56.048 -0.527 0.000 1.330 102 H CB 0.553 29.501 29.762 -1.356 0.000 1.400 102 H HN -0.087 nan 8.280 nan 0.000 0.503 103 R N -0.756 119.555 120.500 -0.315 0.000 2.616 103 R HA 0.184 4.524 4.340 -0.000 0.000 0.427 103 R C 0.290 176.600 176.300 0.017 0.000 1.030 103 R CA 0.454 56.427 56.100 -0.211 0.000 1.133 103 R CB 0.408 30.560 30.300 -0.247 0.000 1.444 103 R HN 0.690 nan 8.270 nan 0.000 0.578 104 G N 0.587 109.405 108.800 0.030 0.000 2.159 104 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.256 104 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.256 104 G C 0.098 175.039 174.900 0.069 0.000 0.977 104 G CA 0.478 45.609 45.100 0.052 0.000 0.652 104 G HN 0.273 nan 8.290 nan 0.000 0.531 105 M N 0.989 120.655 119.600 0.109 0.000 2.243 105 M HA 0.506 4.986 4.480 -0.000 0.000 0.341 105 M C 0.852 177.188 176.300 0.059 0.000 1.130 105 M CA -1.027 54.330 55.300 0.096 0.000 1.162 105 M CB 0.476 33.175 32.600 0.166 0.000 1.497 105 M HN 0.272 nan 8.290 nan 0.000 0.456 106 R N 4.073 124.590 120.500 0.028 0.000 2.370 106 R HA 0.154 4.494 4.340 -0.000 0.000 0.309 106 R C 0.442 176.752 176.300 0.016 0.000 1.059 106 R CA 0.053 56.156 56.100 0.004 0.000 0.981 106 R CB 0.027 30.325 30.300 -0.004 0.000 0.972 106 R HN 0.933 nan 8.270 nan 0.000 0.437 107 I N 2.825 123.384 120.570 -0.017 0.000 2.277 107 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 107 I C 1.012 177.144 176.117 0.024 0.000 1.094 107 I CA 0.510 61.803 61.300 -0.010 0.000 1.393 107 I CB 0.073 37.968 38.000 -0.175 0.000 1.078 107 I HN 0.487 nan 8.210 nan 0.000 0.417 108 C N 2.055 121.318 119.300 -0.062 0.000 2.264 108 C HA 0.390 4.850 4.460 -0.000 0.000 0.324 108 C C 1.463 176.443 174.990 -0.017 0.000 1.267 108 C CA -0.550 58.433 59.018 -0.057 0.000 1.618 108 C CB -0.147 27.433 27.740 -0.266 0.000 2.278 108 C HN 0.370 nan 8.230 nan 0.000 0.499 109 R N 2.543 123.067 120.500 0.039 0.000 2.397 109 R HA 0.154 4.494 4.340 -0.000 0.000 0.241 109 R C 0.731 177.092 176.300 0.101 0.000 0.914 109 R CA 0.063 56.199 56.100 0.060 0.000 1.071 109 R CB 0.431 30.764 30.300 0.055 0.000 1.116 109 R HN 0.795 nan 8.270 nan 0.000 0.524 110 S N -0.781 115.015 115.700 0.161 0.000 2.638 110 S HA 0.244 4.714 4.470 -0.000 0.000 0.298 110 S C 0.157 174.918 174.600 0.268 0.000 1.111 110 S CA -0.934 57.396 58.200 0.218 0.000 1.027 110 S CB 1.959 65.329 63.200 0.284 0.000 1.064 110 S HN -0.144 nan 8.310 nan 0.000 0.525 111 D N 1.267 121.777 120.400 0.183 0.000 2.097 111 D HA 0.275 4.915 4.640 -0.000 0.000 0.195 111 D C 0.804 177.193 176.300 0.148 0.000 0.989 111 D CA 1.940 56.021 54.000 0.135 0.000 0.827 111 D CB -0.264 40.559 40.800 0.038 0.000 0.966 111 D HN 0.861 nan 8.370 nan 0.000 0.456 112 A N -1.848 121.013 122.820 0.069 0.000 2.586 112 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 112 A C -0.121 177.131 177.584 -0.553 0.000 1.086 112 A CA -0.036 51.845 52.037 -0.259 0.000 0.665 112 A CB 1.298 20.184 19.000 -0.189 0.000 1.279 112 A HN 0.393 nan 8.150 nan 0.000 0.423 113 G N -0.110 108.030 108.800 -1.100 0.000 2.356 113 G HA2 0.344 4.303 3.960 -0.000 0.000 0.266 113 G HA3 0.344 4.303 3.960 -0.000 0.000 0.266 113 G C -1.664 172.787 174.900 -0.749 0.000 1.312 113 G CA -0.111 44.559 45.100 -0.716 0.000 0.922 113 G HN 1.149 nan 8.290 nan 0.000 0.480 114 N N 0.441 119.023 118.700 -0.196 0.000 2.372 114 N HA 0.639 5.378 4.740 -0.000 0.000 0.285 114 N C -0.533 175.117 175.510 0.233 0.000 1.008 114 N CA 0.168 53.237 53.050 0.032 0.000 0.880 114 N CB 1.868 40.358 38.487 0.005 0.000 1.239 114 N HN 1.102 nan 8.380 nan 0.000 0.484 115 A N 3.169 126.146 122.820 0.261 0.000 2.365 115 A HA 0.402 4.722 4.320 -0.000 0.000 0.318 115 A C 0.432 177.951 177.584 -0.109 0.000 1.091 115 A CA -0.604 51.413 52.037 -0.034 0.000 0.763 115 A CB 1.414 20.082 19.000 -0.554 0.000 1.248 115 A HN 0.786 nan 8.150 nan 0.000 0.442 116 K N 0.578 120.902 120.400 -0.126 0.000 2.211 116 K HA 0.412 4.732 4.320 -0.000 0.000 0.201 116 K C 0.561 177.095 176.600 -0.110 0.000 1.052 116 K CA 1.278 57.519 56.287 -0.076 0.000 0.973 116 K CB 0.341 32.818 32.500 -0.039 0.000 0.766 116 K HN 0.826 nan 8.250 nan 0.000 0.466 117 A N 0.365 123.050 122.820 -0.225 0.000 2.610 117 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 117 A C -1.787 175.576 177.584 -0.369 0.000 1.086 117 A CA -0.806 51.125 52.037 -0.175 0.000 0.677 117 A CB 0.717 19.706 19.000 -0.019 0.000 1.278 117 A HN 0.043 nan 8.150 nan 0.000 0.414 118 F N 0.596 120.611 119.950 0.109 0.000 2.469 118 F HA 0.669 5.196 4.527 -0.000 0.000 0.332 118 F C 0.452 176.380 175.800 0.215 0.000 1.103 118 F CA -0.089 57.975 58.000 0.106 0.000 0.979 118 F CB 2.853 41.897 39.000 0.073 0.000 1.137 118 F HN 0.438 nan 8.300 nan 0.000 0.463 119 T N 1.466 116.224 114.554 0.339 0.000 2.881 119 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 119 T C -1.069 173.807 174.700 0.293 0.000 1.000 119 T CA -0.606 61.678 62.100 0.307 0.000 0.978 119 T CB 1.446 70.422 68.868 0.179 0.000 0.997 119 T HN 0.754 nan 8.240 nan 0.000 0.443 120 C N 3.462 122.975 119.300 0.355 0.000 2.585 120 C HA 0.373 4.833 4.460 -0.000 0.000 0.406 120 C C 2.168 177.278 174.990 0.201 0.000 1.312 120 C CA 0.120 59.307 59.018 0.282 0.000 1.924 120 C CB -0.715 27.234 27.740 0.348 0.000 2.578 120 C HN 1.082 nan 8.230 nan 0.000 0.580 121 S N 4.281 120.066 115.700 0.142 0.000 2.461 121 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 121 S C 1.505 176.162 174.600 0.096 0.000 1.005 121 S CA 0.771 59.028 58.200 0.095 0.000 0.942 121 S CB -0.477 62.750 63.200 0.045 0.000 0.776 121 S HN 0.940 nan 8.310 nan 0.000 0.514 122 Y N 1.657 121.910 120.300 -0.078 0.000 2.117 122 Y HA -0.076 4.474 4.550 -0.000 0.000 0.277 122 Y C 1.815 177.469 175.900 -0.410 0.000 1.104 122 Y CA 1.450 59.373 58.100 -0.295 0.000 1.089 122 Y CB 0.108 38.365 38.460 -0.339 0.000 0.999 122 Y HN 0.407 nan 8.280 nan 0.000 0.480 123 H N -1.274 117.879 119.070 0.138 0.000 2.581 123 H HA 0.273 4.829 4.556 -0.000 0.000 0.275 123 H C 0.900 176.324 175.328 0.161 0.000 1.126 123 H CA 0.394 56.457 56.048 0.025 0.000 1.097 123 H CB 0.786 30.404 29.762 -0.240 0.000 1.626 123 H HN 0.564 nan 8.280 nan 0.000 0.565 124 G N 0.391 109.348 108.800 0.262 0.000 2.179 124 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 124 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 124 G C -0.416 174.681 174.900 0.328 0.000 1.010 124 G CA -0.229 45.024 45.100 0.254 0.000 0.736 124 G HN 0.273 nan 8.290 nan 0.000 0.513 125 W N 0.794 122.139 121.300 0.075 0.000 2.489 125 W HA 0.583 5.243 4.660 -0.000 0.000 0.327 125 W C 0.663 177.140 176.519 -0.070 0.000 1.436 125 W CA -0.287 57.039 57.345 -0.032 0.000 1.315 125 W CB 0.062 29.525 29.460 0.005 0.000 1.373 125 W HN 0.628 nan 8.180 nan 0.000 0.557 126 A N 5.191 127.981 122.820 -0.050 0.000 2.306 126 A HA 0.747 5.067 4.320 -0.000 0.000 0.314 126 A C -1.585 175.850 177.584 -0.248 0.000 1.164 126 A CA -0.360 51.662 52.037 -0.025 0.000 0.822 126 A CB 0.500 19.492 19.000 -0.014 0.000 1.130 126 A HN 0.511 nan 8.150 nan 0.000 0.496 127 Y N 0.569 120.942 120.300 0.122 0.000 2.536 127 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 127 Y C 0.230 176.197 175.900 0.112 0.000 1.000 127 Y CA -1.013 57.145 58.100 0.095 0.000 1.051 127 Y CB 1.648 40.163 38.460 0.093 0.000 1.259 127 Y HN 0.844 nan 8.280 nan 0.000 0.468 128 D N 0.703 121.236 120.400 0.221 0.000 2.433 128 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 128 D C 1.026 177.505 176.300 0.297 0.000 1.226 128 D CA -0.489 53.621 54.000 0.183 0.000 1.015 128 D CB 0.592 41.452 40.800 0.099 0.000 1.091 128 D HN 0.617 nan 8.370 nan 0.000 0.527 129 I N -3.596 117.140 120.570 0.277 0.000 3.001 129 I HA 0.073 4.243 4.170 -0.000 0.000 0.268 129 I C 1.706 178.041 176.117 0.364 0.000 1.267 129 I CA 0.923 62.483 61.300 0.434 0.000 1.472 129 I CB -0.334 37.852 38.000 0.310 0.000 1.089 129 I HN 0.316 nan 8.210 nan 0.000 0.468 130 A N 1.208 124.147 122.820 0.199 0.000 2.169 130 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 130 A C 2.052 179.614 177.584 -0.037 0.000 1.153 130 A CA 0.706 52.823 52.037 0.133 0.000 0.756 130 A CB -0.647 18.404 19.000 0.086 0.000 0.813 130 A HN 0.825 nan 8.150 nan 0.000 0.471 131 G N -0.843 107.806 108.800 -0.252 0.000 2.176 131 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 131 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 131 G C 0.251 175.012 174.900 -0.232 0.000 0.986 131 G CA 0.330 44.920 45.100 -0.850 0.000 0.643 131 G HN 0.677 nan 8.290 nan 0.000 0.522 132 K N 0.604 120.985 120.400 -0.032 0.000 2.368 132 K HA 0.484 4.804 4.320 -0.000 0.000 0.282 132 K C 0.298 176.937 176.600 0.065 0.000 1.035 132 K CA -0.802 55.504 56.287 0.031 0.000 0.973 132 K CB 0.442 32.944 32.500 0.004 0.000 0.957 132 K HN 0.183 nan 8.250 nan 0.000 0.474 133 L N 6.640 127.859 121.223 -0.008 0.000 2.433 133 L HA 0.016 4.355 4.340 -0.000 0.000 0.275 133 L C 0.520 177.248 176.870 -0.236 0.000 1.128 133 L CA 0.422 55.092 54.840 -0.283 0.000 0.875 133 L CB 1.096 43.005 42.059 -0.250 0.000 1.171 133 L HN 0.625 nan 8.230 nan 0.000 0.463 134 V N 1.428 121.192 119.914 -0.251 0.000 3.307 134 V HA 0.386 4.506 4.120 -0.000 0.000 0.244 134 V C 0.577 176.562 176.094 -0.182 0.000 1.196 134 V CA 0.004 62.207 62.300 -0.162 0.000 1.132 134 V CB -0.130 31.642 31.823 -0.085 0.000 0.875 134 V HN 0.827 nan 8.190 nan 0.000 0.468 135 N N 0.510 119.071 118.700 -0.231 0.000 2.500 135 N HA 0.420 5.160 4.740 -0.000 0.000 0.291 135 N C -1.824 173.503 175.510 -0.306 0.000 1.092 135 N CA -0.065 52.855 53.050 -0.217 0.000 0.890 135 N CB 2.830 41.233 38.487 -0.139 0.000 1.466 135 N HN 0.120 nan 8.380 nan 0.000 0.507 136 V N 4.781 124.475 119.914 -0.367 0.000 2.370 136 V HA 0.401 4.521 4.120 -0.000 0.000 0.283 136 V C -2.055 173.891 176.094 -0.246 0.000 1.023 136 V CA -1.672 60.330 62.300 -0.497 0.000 0.857 136 V CB 1.403 32.789 31.823 -0.728 0.000 0.985 136 V HN 0.563 nan 8.190 nan 0.000 0.443 137 P HA 0.237 nan 4.420 nan 0.000 0.267 137 P C -0.132 177.154 177.300 -0.023 0.000 1.205 137 P CA 0.081 63.093 63.100 -0.146 0.000 0.765 137 P CB -0.073 31.627 31.700 0.000 0.000 0.828 138 F N -0.052 119.861 119.950 -0.061 0.000 3.074 138 F HA -0.225 4.302 4.527 -0.000 0.000 0.287 138 F C 1.544 177.286 175.800 -0.096 0.000 0.932 138 F CA 0.632 58.593 58.000 -0.066 0.000 0.995 138 F CB -1.826 37.142 39.000 -0.054 0.000 0.966 138 F HN 0.433 nan 8.300 nan 0.000 0.721 139 E N 0.950 121.142 120.200 -0.014 0.000 2.107 139 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 139 E C 2.403 179.000 176.600 -0.005 0.000 0.982 139 E CA 1.448 57.821 56.400 -0.045 0.000 0.809 139 E CB 0.103 29.768 29.700 -0.058 0.000 0.756 139 E HN 0.641 nan 8.360 nan 0.000 0.459 140 K N 0.962 121.366 120.400 0.006 0.000 2.097 140 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 140 K C 1.772 178.390 176.600 0.029 0.000 1.050 140 K CA 1.721 58.016 56.287 0.014 0.000 0.938 140 K CB -0.642 31.862 32.500 0.006 0.000 0.718 140 K HN 0.092 nan 8.250 nan 0.000 0.442 141 E N -0.454 119.785 120.200 0.064 0.000 2.208 141 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 141 E C 0.791 177.397 176.600 0.009 0.000 0.988 141 E CA 0.892 57.327 56.400 0.059 0.000 0.828 141 E CB 0.275 30.052 29.700 0.128 0.000 0.763 141 E HN 0.690 nan 8.360 nan 0.000 0.478 154 D N 4.828 124.813 120.400 -0.692 0.000 2.787 154 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 154 D C 0.180 176.062 176.300 -0.698 0.000 1.150 154 D CA -0.467 53.205 54.000 -0.546 0.000 0.864 154 D CB 2.214 42.901 40.800 -0.188 0.000 1.481 154 D HN 0.604 nan 8.370 nan 0.000 0.509 155 K N 1.761 121.812 120.400 -0.581 0.000 2.148 155 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 155 K C 1.520 178.024 176.600 -0.160 0.000 1.050 155 K CA 1.040 57.096 56.287 -0.384 0.000 0.942 155 K CB 0.073 32.400 32.500 -0.290 0.000 0.724 155 K HN 0.434 nan 8.250 nan 0.000 0.446 156 A N 1.336 124.073 122.820 -0.137 0.000 2.168 156 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 156 A C 1.576 179.120 177.584 -0.066 0.000 1.152 156 A CA 1.049 53.039 52.037 -0.078 0.000 0.716 156 A CB -0.134 18.823 19.000 -0.072 0.000 0.794 156 A HN 0.282 nan 8.150 nan 0.000 0.465 157 E N -2.235 117.920 120.200 -0.075 0.000 2.340 157 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 157 E C -0.145 176.306 176.600 -0.249 0.000 0.996 157 E CA 0.152 56.462 56.400 -0.150 0.000 0.869 157 E CB 0.072 29.686 29.700 -0.143 0.000 0.835 157 E HN 0.821 nan 8.360 nan 0.000 0.493 158 W N 1.474 122.744 121.300 -0.049 0.000 2.164 158 W HA 0.362 5.021 4.660 -0.000 0.000 0.370 158 W C 0.403 177.021 176.519 0.164 0.000 0.747 158 W CA -0.581 56.819 57.345 0.093 0.000 2.688 158 W CB 0.826 30.397 29.460 0.184 0.000 1.826 158 W HN -0.095 nan 8.180 nan 0.000 0.721 159 G N 1.736 110.669 108.800 0.221 0.000 2.477 159 G HA2 0.552 4.512 3.960 -0.000 0.000 0.304 159 G HA3 0.552 4.512 3.960 -0.000 0.000 0.304 159 G C -2.350 172.671 174.900 0.203 0.000 1.175 159 G CA -1.329 43.917 45.100 0.243 0.000 0.907 159 G HN -0.232 nan 8.290 nan 0.000 0.509 160 P HA 0.102 nan 4.420 nan 0.000 0.269 160 P C -0.043 177.335 177.300 0.130 0.000 1.209 160 P CA -0.600 62.579 63.100 0.132 0.000 0.776 160 P CB 1.108 32.849 31.700 0.067 0.000 0.876 161 L N 2.956 124.257 121.223 0.129 0.000 2.578 161 L HA -0.034 4.306 4.340 -0.000 0.000 0.279 161 L C 0.533 177.606 176.870 0.339 0.000 1.227 161 L CA 0.989 55.922 54.840 0.155 0.000 0.900 161 L CB -0.347 41.725 42.059 0.023 0.000 1.144 161 L HN 0.305 nan 8.230 nan 0.000 0.496 162 Q N 3.594 123.567 119.800 0.288 0.000 2.221 162 Q HA 0.685 5.025 4.340 -0.000 0.000 0.242 162 Q C -0.678 175.492 176.000 0.283 0.000 0.940 162 Q CA -0.312 55.656 55.803 0.275 0.000 0.896 162 Q CB 1.718 30.554 28.738 0.164 0.000 1.226 162 Q HN 0.836 nan 8.270 nan 0.000 0.463 163 A N 1.682 124.523 122.820 0.035 0.000 2.374 163 A HA 0.570 4.889 4.320 -0.000 0.000 0.317 163 A C -0.547 176.959 177.584 -0.130 0.000 1.094 163 A CA -0.736 51.168 52.037 -0.222 0.000 0.765 163 A CB 0.989 19.495 19.000 -0.824 0.000 1.268 163 A HN 0.668 nan 8.150 nan 0.000 0.438 164 R N 0.468 120.877 120.500 -0.152 0.000 2.522 164 R HA 0.353 4.693 4.340 -0.000 0.000 0.284 164 R C -0.870 175.475 176.300 0.074 0.000 1.032 164 R CA 0.101 56.180 56.100 -0.034 0.000 1.049 164 R CB 0.418 30.674 30.300 -0.074 0.000 0.956 164 R HN 0.411 nan 8.270 nan 0.000 0.422 165 V N 2.382 122.406 119.914 0.185 0.000 2.459 165 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 165 V C -0.064 176.183 176.094 0.255 0.000 1.029 165 V CA -0.616 61.820 62.300 0.227 0.000 0.874 165 V CB 1.570 33.454 31.823 0.102 0.000 0.985 165 V HN 0.953 nan 8.190 nan 0.000 0.438 166 A N 3.357 126.321 122.820 0.241 0.000 2.556 166 A HA 0.959 5.279 4.320 -0.000 0.000 0.294 166 A C -0.512 177.111 177.584 0.066 0.000 1.091 166 A CA -0.632 51.410 52.037 0.009 0.000 0.704 166 A CB 2.238 21.009 19.000 -0.382 0.000 1.300 166 A HN 0.689 nan 8.150 nan 0.000 0.406 167 T N 0.446 115.022 114.554 0.036 0.000 2.886 167 T HA 0.516 4.865 4.350 -0.000 0.000 0.292 167 T C -1.596 173.179 174.700 0.125 0.000 1.012 167 T CA -0.089 62.068 62.100 0.095 0.000 0.982 167 T CB 1.137 70.009 68.868 0.006 0.000 1.018 167 T HN 0.537 nan 8.240 nan 0.000 0.451 168 Y N 2.698 123.051 120.300 0.087 0.000 2.464 168 Y HA 0.366 4.916 4.550 -0.000 0.000 0.326 168 Y C 0.390 176.311 175.900 0.035 0.000 0.969 168 Y CA -0.725 57.398 58.100 0.038 0.000 1.270 168 Y CB 0.379 38.858 38.460 0.033 0.000 1.103 168 Y HN 0.767 nan 8.280 nan 0.000 0.491 169 K N 4.503 124.679 120.400 -0.372 0.000 3.156 169 K HA -0.275 4.045 4.320 -0.000 0.000 0.266 169 K C 0.935 177.467 176.600 -0.113 0.000 0.966 169 K CA 0.999 57.113 56.287 -0.288 0.000 0.719 169 K CB -1.514 30.746 32.500 -0.400 0.000 1.333 169 K HN 1.198 nan 8.250 nan 0.000 0.468 170 G N -0.602 108.099 108.800 -0.164 0.000 2.313 170 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 170 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 170 G C 0.089 174.715 174.900 -0.458 0.000 1.023 170 G CA -0.073 44.775 45.100 -0.421 0.000 0.626 170 G HN 0.195 nan 8.290 nan 0.000 0.503 171 L N 2.558 123.737 121.223 -0.074 0.000 2.385 171 L HA 0.450 4.789 4.340 -0.000 0.000 0.281 171 L C 0.605 177.448 176.870 -0.045 0.000 1.106 171 L CA -0.609 54.225 54.840 -0.009 0.000 0.856 171 L CB 1.332 43.460 42.059 0.115 0.000 1.186 171 L HN 0.037 nan 8.230 nan 0.000 0.453 172 V N 4.769 124.593 119.914 -0.149 0.000 2.455 172 V HA 0.222 4.342 4.120 -0.000 0.000 0.273 172 V C 0.025 175.994 176.094 -0.208 0.000 1.045 172 V CA 0.020 62.267 62.300 -0.089 0.000 0.976 172 V CB 0.505 32.283 31.823 -0.075 0.000 0.993 172 V HN 0.348 nan 8.190 nan 0.000 0.475 173 F N 2.489 122.492 119.950 0.088 0.000 2.538 173 F HA 0.840 5.366 4.527 -0.000 0.000 0.325 173 F C 0.392 176.374 175.800 0.303 0.000 1.066 173 F CA -0.469 57.647 58.000 0.192 0.000 0.946 173 F CB 2.013 41.135 39.000 0.203 0.000 1.199 173 F HN 0.576 nan 8.300 nan 0.000 0.473 174 A N 2.103 125.178 122.820 0.425 0.000 2.498 174 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 174 A C -1.579 175.778 177.584 -0.377 0.000 1.075 174 A CA -0.610 51.457 52.037 0.050 0.000 0.714 174 A CB 1.937 20.816 19.000 -0.201 0.000 1.299 174 A HN 0.650 nan 8.150 nan 0.000 0.407 175 N N -0.084 118.130 118.700 -0.810 0.000 2.371 175 N HA 0.276 5.016 4.740 -0.000 0.000 0.280 175 N C -0.437 174.683 175.510 -0.649 0.000 1.084 175 N CA -0.544 51.924 53.050 -0.970 0.000 0.892 175 N CB 1.134 38.553 38.487 -1.780 0.000 1.653 175 N HN 0.674 nan 8.380 nan 0.000 0.480 176 W N 0.253 121.404 121.300 -0.248 0.000 2.443 176 W HA 0.126 4.786 4.660 -0.000 0.000 0.296 176 W C 0.713 177.162 176.519 -0.117 0.000 1.202 176 W CA -0.071 57.192 57.345 -0.136 0.000 1.312 176 W CB 0.082 29.497 29.460 -0.075 0.000 1.120 176 W HN 0.432 nan 8.180 nan 0.000 0.536 177 D N 1.085 121.554 120.400 0.115 0.000 2.363 177 D HA -0.023 4.616 4.640 -0.000 0.000 0.263 177 D C 1.407 177.716 176.300 0.015 0.000 1.258 177 D CA 0.182 54.254 54.000 0.119 0.000 0.907 177 D CB 1.523 42.480 40.800 0.261 0.000 1.107 177 D HN 0.056 nan 8.370 nan 0.000 0.495 178 V N 1.954 121.895 119.914 0.045 0.000 2.809 178 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 178 V C 1.493 177.584 176.094 -0.004 0.000 1.080 178 V CA 1.196 63.506 62.300 0.017 0.000 1.102 178 V CB -0.578 31.266 31.823 0.035 0.000 0.705 178 V HN 0.445 nan 8.190 nan 0.000 0.475 179 Q N 0.790 120.603 119.800 0.021 0.000 2.360 179 Q HA 0.507 4.847 4.340 -0.000 0.000 0.202 179 Q C 1.036 176.833 176.000 -0.339 0.000 0.915 179 Q CA 0.358 56.152 55.803 -0.015 0.000 0.943 179 Q CB 0.421 29.252 28.738 0.155 0.000 1.064 179 Q HN 0.778 nan 8.270 nan 0.000 0.511 180 A N 2.684 125.234 122.820 -0.451 0.000 2.371 180 A HA 0.349 4.668 4.320 -0.000 0.000 0.257 180 A C -2.128 175.127 177.584 -0.549 0.000 1.089 180 A CA -1.261 50.185 52.037 -0.986 0.000 0.794 180 A CB -0.095 18.637 19.000 -0.447 0.000 1.029 180 A HN 0.013 nan 8.150 nan 0.000 0.488 181 P HA 0.137 nan 4.420 nan 0.000 0.270 181 P C -0.662 176.718 177.300 0.134 0.000 1.223 181 P CA -0.155 62.830 63.100 -0.191 0.000 0.785 181 P CB 0.259 31.833 31.700 -0.211 0.000 0.923 182 D N 0.662 121.104 120.400 0.069 0.000 2.362 182 D HA -0.064 4.575 4.640 -0.000 0.000 0.238 182 D C 1.281 177.461 176.300 -0.202 0.000 1.212 182 D CA -0.493 53.527 54.000 0.033 0.000 0.902 182 D CB 0.098 40.874 40.800 -0.040 0.000 1.180 182 D HN 0.087 nan 8.370 nan 0.000 0.445 183 L N 0.132 120.910 121.223 -0.742 0.000 2.081 183 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 183 L C 1.953 178.576 176.870 -0.411 0.000 1.080 183 L CA 1.846 56.068 54.840 -1.030 0.000 0.754 183 L CB -0.764 40.581 42.059 -1.190 0.000 0.893 183 L HN 0.436 nan 8.230 nan 0.000 0.433 184 E N -0.774 119.278 120.200 -0.247 0.000 2.051 184 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 184 E C 2.050 178.612 176.600 -0.064 0.000 0.991 184 E CA 1.953 58.280 56.400 -0.122 0.000 0.799 184 E CB -0.564 29.101 29.700 -0.058 0.000 0.748 184 E HN 0.567 nan 8.360 nan 0.000 0.449 185 T N 0.445 114.977 114.554 -0.037 0.000 2.942 185 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 185 T C 1.756 176.514 174.700 0.097 0.000 1.062 185 T CA 0.760 62.855 62.100 -0.009 0.000 1.139 185 T CB -0.430 68.397 68.868 -0.068 0.000 0.883 185 T HN 0.194 nan 8.240 nan 0.000 0.468 186 Y N 1.985 122.310 120.300 0.042 0.000 2.165 186 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 186 Y C 1.924 178.024 175.900 0.332 0.000 1.155 186 Y CA 1.180 59.469 58.100 0.315 0.000 1.164 186 Y CB -0.422 38.168 38.460 0.216 0.000 0.978 186 Y HN 0.114 nan 8.280 nan 0.000 0.513 187 L N -0.957 120.335 121.223 0.116 0.000 2.023 187 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 187 L C 2.094 178.971 176.870 0.012 0.000 1.073 187 L CA 0.856 55.618 54.840 -0.129 0.000 0.745 187 L CB -1.289 40.560 42.059 -0.351 0.000 0.900 187 L HN 0.517 nan 8.230 nan 0.000 0.435 188 G N 1.204 110.034 108.800 0.050 0.000 2.536 188 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.280 188 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.280 188 G C 0.428 175.401 174.900 0.121 0.000 1.152 188 G CA 0.372 45.542 45.100 0.117 0.000 0.970 188 G HN 0.499 nan 8.290 nan 0.000 0.549 189 D N 1.524 122.056 120.400 0.220 0.000 2.349 189 D HA 0.425 5.065 4.640 -0.000 0.000 0.224 189 D C 1.959 178.448 176.300 0.314 0.000 1.029 189 D CA 1.485 55.635 54.000 0.250 0.000 0.879 189 D CB -0.356 40.637 40.800 0.321 0.000 0.906 189 D HN 1.059 nan 8.370 nan 0.000 0.528 190 A N 0.274 123.308 122.820 0.358 0.000 2.251 190 A HA 0.123 4.443 4.320 -0.000 0.000 0.209 190 A C 2.178 179.842 177.584 0.133 0.000 1.187 190 A CA 0.032 52.284 52.037 0.359 0.000 0.823 190 A CB -0.451 18.761 19.000 0.353 0.000 0.846 190 A HN 0.093 nan 8.150 nan 0.000 0.486 191 R N 0.388 120.895 120.500 0.011 0.000 2.081 191 R HA -0.069 4.270 4.340 -0.000 0.000 0.235 191 R C -1.019 175.275 176.300 -0.010 0.000 1.131 191 R CA 1.907 57.951 56.100 -0.094 0.000 0.960 191 R CB -0.849 29.395 30.300 -0.094 0.000 0.856 191 R HN 0.386 nan 8.270 nan 0.000 0.436 192 P HA -0.106 nan 4.420 nan 0.000 0.221 192 P C 0.276 177.402 177.300 -0.289 0.000 1.150 192 P CA 1.204 64.163 63.100 -0.234 0.000 0.800 192 P CB 0.004 31.430 31.700 -0.455 0.000 0.787 193 Y N -1.457 118.746 120.300 -0.163 0.000 2.509 193 Y HA 0.033 4.583 4.550 -0.000 0.000 0.293 193 Y C 2.329 178.258 175.900 0.049 0.000 1.133 193 Y CA 0.804 58.819 58.100 -0.143 0.000 1.283 193 Y CB -0.818 37.512 38.460 -0.217 0.000 1.001 193 Y HN -0.108 nan 8.280 nan 0.000 0.555 194 M N -0.773 118.972 119.600 0.240 0.000 2.388 194 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 194 M C 1.015 177.439 176.300 0.205 0.000 1.088 194 M CA 0.930 56.403 55.300 0.288 0.000 1.134 194 M CB 0.040 32.794 32.600 0.258 0.000 1.384 194 M HN 0.061 nan 8.290 nan 0.000 0.447 195 D N 0.343 120.841 120.400 0.164 0.000 2.264 195 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 195 D C 2.096 178.421 176.300 0.042 0.000 0.966 195 D CA 1.057 55.120 54.000 0.105 0.000 0.864 195 D CB -0.181 40.669 40.800 0.082 0.000 0.933 195 D HN 0.169 nan 8.370 nan 0.000 0.499 196 V N 0.968 120.908 119.914 0.044 0.000 2.392 196 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 196 V C 2.332 178.512 176.094 0.143 0.000 1.059 196 V CA 1.486 63.819 62.300 0.054 0.000 1.051 196 V CB -0.379 31.509 31.823 0.108 0.000 0.658 196 V HN 0.231 nan 8.190 nan 0.000 0.455 197 M N -1.471 118.237 119.600 0.179 0.000 2.466 197 M HA 0.147 4.627 4.480 -0.000 0.000 0.265 197 M C 1.701 178.045 176.300 0.074 0.000 1.122 197 M CA 1.356 56.767 55.300 0.185 0.000 1.157 197 M CB 0.335 33.017 32.600 0.136 0.000 1.352 197 M HN 0.242 nan 8.290 nan 0.000 0.464 198 L N -1.168 120.083 121.223 0.047 0.000 2.575 198 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 198 L C 0.152 177.015 176.870 -0.012 0.000 1.075 198 L CA 0.152 55.003 54.840 0.019 0.000 0.867 198 L CB 0.366 42.447 42.059 0.036 0.000 1.097 198 L HN 0.073 nan 8.230 nan 0.000 0.485 199 D N -0.338 120.053 120.400 -0.014 0.000 3.010 199 D HA 0.167 4.807 4.640 -0.000 0.000 0.347 199 D C 1.239 177.506 176.300 -0.057 0.000 1.340 199 D CA 0.042 54.018 54.000 -0.041 0.000 0.858 199 D CB 0.418 41.199 40.800 -0.031 0.000 1.111 199 D HN -0.041 nan 8.370 nan 0.000 0.482 200 R N -0.897 119.564 120.500 -0.064 0.000 2.175 200 R HA 0.154 4.494 4.340 -0.000 0.000 0.202 200 R C 0.663 176.914 176.300 -0.082 0.000 1.018 200 R CA 0.614 56.654 56.100 -0.101 0.000 1.029 200 R CB 0.424 30.650 30.300 -0.124 0.000 0.959 200 R HN 0.223 nan 8.270 nan 0.000 0.480 201 T N -1.601 112.923 114.554 -0.050 0.000 2.887 201 T HA 0.302 4.652 4.350 -0.000 0.000 0.288 201 T C -2.177 172.497 174.700 -0.043 0.000 1.021 201 T CA -2.125 59.951 62.100 -0.040 0.000 1.000 201 T CB 2.385 71.246 68.868 -0.011 0.000 1.034 201 T HN -0.201 nan 8.240 nan 0.000 0.467 202 P HA 0.010 nan 4.420 nan 0.000 0.222 202 P C 1.394 178.671 177.300 -0.039 0.000 1.147 202 P CA 0.714 63.786 63.100 -0.047 0.000 0.790 202 P CB -0.208 31.466 31.700 -0.044 0.000 0.780 203 A N -0.341 122.463 122.820 -0.026 0.000 2.066 203 A HA 0.369 4.689 4.320 -0.000 0.000 0.218 203 A C 1.335 178.910 177.584 -0.015 0.000 1.157 203 A CA 1.145 53.172 52.037 -0.018 0.000 0.670 203 A CB -1.260 17.736 19.000 -0.007 0.000 0.804 203 A HN 0.403 nan 8.150 nan 0.000 0.453 204 G N -1.483 107.307 108.800 -0.018 0.000 2.725 204 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 204 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 204 G C 0.105 175.012 174.900 0.012 0.000 1.357 204 G CA -0.043 45.051 45.100 -0.009 0.000 0.866 204 G HN 1.310 nan 8.290 nan 0.000 0.548 205 T N -2.615 111.967 114.554 0.046 0.000 2.862 205 T HA 0.781 5.131 4.350 -0.000 0.000 0.276 205 T C 0.056 174.756 174.700 -0.000 0.000 0.974 205 T CA -0.055 62.053 62.100 0.014 0.000 0.966 205 T CB 2.065 70.936 68.868 0.006 0.000 1.072 205 T HN 1.989 nan 8.240 nan 0.000 0.538 206 V N -0.847 118.946 119.914 -0.203 0.000 3.188 206 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 206 V C -1.373 174.449 176.094 -0.452 0.000 1.232 206 V CA -0.961 61.165 62.300 -0.290 0.000 1.043 206 V CB 2.080 33.840 31.823 -0.106 0.000 1.068 206 V HN 1.426 nan 8.190 nan 0.000 0.439 207 A N 4.636 127.189 122.820 -0.445 0.000 2.317 207 A HA 0.768 5.088 4.320 -0.000 0.000 0.327 207 A C -0.414 177.073 177.584 -0.160 0.000 1.178 207 A CA -0.667 51.190 52.037 -0.300 0.000 0.817 207 A CB 0.627 19.379 19.000 -0.415 0.000 1.189 207 A HN 0.684 nan 8.150 nan 0.000 0.489 208 I N 2.310 122.852 120.570 -0.047 0.000 2.710 208 I HA 0.055 4.225 4.170 -0.000 0.000 0.286 208 I C 1.439 177.570 176.117 0.023 0.000 1.181 208 I CA 0.512 61.813 61.300 0.002 0.000 1.430 208 I CB -0.099 37.934 38.000 0.055 0.000 1.367 208 I HN 0.795 nan 8.210 nan 0.000 0.577 209 G N 3.912 112.720 108.800 0.014 0.000 2.484 209 G HA2 0.393 4.353 3.960 -0.000 0.000 0.235 209 G HA3 0.393 4.353 3.960 -0.000 0.000 0.235 209 G C 0.425 175.369 174.900 0.075 0.000 1.282 209 G CA 0.403 45.521 45.100 0.030 0.000 0.857 209 G HN 1.233 nan 8.290 nan 0.000 0.571 210 G N -0.051 108.802 108.800 0.089 0.000 2.721 210 G HA2 0.207 4.167 3.960 -0.000 0.000 0.686 210 G HA3 0.207 4.167 3.960 -0.000 0.000 0.686 210 G C -0.526 174.453 174.900 0.132 0.000 1.236 210 G CA 0.096 45.247 45.100 0.085 0.000 0.786 210 G HN 1.325 nan 8.290 nan 0.000 0.616 211 M N 1.476 121.118 119.600 0.071 0.000 2.259 211 M HA 0.553 5.033 4.480 -0.000 0.000 0.304 211 M C 0.094 176.417 176.300 0.038 0.000 1.019 211 M CA -0.624 54.726 55.300 0.084 0.000 0.922 211 M CB 1.427 34.013 32.600 -0.023 0.000 1.600 211 M HN 0.641 nan 8.290 nan 0.000 0.433 212 Q N 4.077 123.972 119.800 0.159 0.000 2.304 212 Q HA 0.330 4.670 4.340 -0.000 0.000 0.260 212 Q C -1.133 174.971 176.000 0.173 0.000 0.965 212 Q CA 0.216 56.164 55.803 0.242 0.000 0.898 212 Q CB 0.966 29.982 28.738 0.465 0.000 1.196 212 Q HN 0.492 nan 8.270 nan 0.000 0.402 213 K N 3.150 123.625 120.400 0.124 0.000 2.545 213 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 213 K C -1.512 175.267 176.600 0.298 0.000 0.948 213 K CA -0.514 55.738 56.287 -0.058 0.000 0.827 213 K CB 1.161 33.377 32.500 -0.473 0.000 1.128 213 K HN 0.577 nan 8.250 nan 0.000 0.429 214 W N 0.325 121.705 121.300 0.132 0.000 3.083 214 W HA 0.635 5.295 4.660 -0.000 0.000 0.333 214 W C -1.688 174.971 176.519 0.234 0.000 1.217 214 W CA -1.146 56.297 57.345 0.162 0.000 1.170 214 W CB 0.601 30.151 29.460 0.149 0.000 1.437 214 W HN 0.031 nan 8.180 nan 0.000 0.557 215 V N 3.768 123.890 119.914 0.347 0.000 2.347 215 V HA 0.384 4.504 4.120 -0.000 0.000 0.280 215 V C -0.086 176.184 176.094 0.292 0.000 1.021 215 V CA -0.781 61.662 62.300 0.239 0.000 0.847 215 V CB 0.749 32.687 31.823 0.192 0.000 0.990 215 V HN 0.518 nan 8.190 nan 0.000 0.444 216 I N 7.476 128.209 120.570 0.270 0.000 2.339 216 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 216 I C -2.065 174.181 176.117 0.215 0.000 0.994 216 I CA -2.067 59.416 61.300 0.306 0.000 1.191 216 I CB 2.396 40.659 38.000 0.439 0.000 1.343 216 I HN 0.410 nan 8.210 nan 0.000 0.458 217 P HA 0.063 nan 4.420 nan 0.000 0.241 217 P C -0.560 176.813 177.300 0.121 0.000 1.760 217 P CA -0.047 63.127 63.100 0.123 0.000 1.081 217 P CB -0.382 31.377 31.700 0.098 0.000 1.975 218 C N 0.334 119.711 119.300 0.129 0.000 3.291 218 C HA 0.510 4.970 4.460 -0.000 0.000 0.316 218 C C -0.169 174.882 174.990 0.102 0.000 1.391 218 C CA -1.217 57.871 59.018 0.117 0.000 1.394 218 C CB 1.299 29.112 27.740 0.122 0.000 1.744 218 C HN 0.333 nan 8.230 nan 0.000 0.461 219 N N 1.466 120.255 118.700 0.149 0.000 2.518 219 N HA 0.077 4.817 4.740 -0.000 0.000 0.266 219 N C 1.204 176.632 175.510 -0.136 0.000 1.196 219 N CA 0.199 53.262 53.050 0.022 0.000 0.947 219 N CB 0.715 39.143 38.487 -0.098 0.000 1.098 219 N HN 1.007 nan 8.380 nan 0.000 0.450 220 W N 4.872 126.100 121.300 -0.121 0.000 2.374 220 W HA -0.091 4.569 4.660 0.000 0.000 0.288 220 W C 0.843 177.126 176.519 -0.394 0.000 1.218 220 W CA 0.358 57.562 57.345 -0.235 0.000 1.245 220 W CB -0.482 28.984 29.460 0.009 0.000 1.126 220 W HN 0.518 nan 8.180 nan 0.000 0.545 221 K N 0.361 120.044 120.400 -1.195 0.000 2.147 221 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 221 K C 1.947 178.130 176.600 -0.694 0.000 1.049 221 K CA 1.788 57.380 56.287 -1.158 0.000 0.936 221 K CB -0.686 31.098 32.500 -1.194 0.000 0.722 221 K HN 0.113 nan 8.250 nan 0.000 0.446 222 F N 0.998 120.569 119.950 -0.631 0.000 2.102 222 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 222 F C 2.614 177.845 175.800 -0.948 0.000 1.105 222 F CA 0.995 58.538 58.000 -0.761 0.000 1.239 222 F CB -0.321 38.094 39.000 -0.974 0.000 0.991 222 F HN 0.057 nan 8.300 nan 0.000 0.474 223 A N 0.047 122.167 122.820 -1.166 0.000 1.898 223 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 223 A C 2.335 179.451 177.584 -0.779 0.000 1.181 223 A CA 1.631 52.776 52.037 -1.488 0.000 0.620 223 A CB -1.243 16.328 19.000 -2.381 0.000 0.819 223 A HN 0.321 nan 8.150 nan 0.000 0.442 224 A N -0.512 121.917 122.820 -0.651 0.000 1.873 224 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 224 A C 2.078 179.641 177.584 -0.036 0.000 1.186 224 A CA 1.716 53.663 52.037 -0.150 0.000 0.616 224 A CB -0.529 18.477 19.000 0.010 0.000 0.823 224 A HN 0.612 nan 8.150 nan 0.000 0.442 225 E N -0.513 119.578 120.200 -0.182 0.000 2.150 225 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 225 E C 2.170 178.757 176.600 -0.021 0.000 0.985 225 E CA 1.266 57.579 56.400 -0.145 0.000 0.814 225 E CB -0.156 29.438 29.700 -0.175 0.000 0.752 225 E HN 0.769 nan 8.360 nan 0.000 0.466 226 Q N -0.594 119.219 119.800 0.023 0.000 2.050 226 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 226 Q C 1.683 177.641 176.000 -0.070 0.000 0.980 226 Q CA 1.341 57.148 55.803 0.007 0.000 0.840 226 Q CB -0.066 28.744 28.738 0.120 0.000 0.898 226 Q HN 0.273 nan 8.270 nan 0.000 0.424 227 F N -0.968 119.002 119.950 0.033 0.000 2.748 227 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 227 F C 2.238 178.137 175.800 0.165 0.000 1.154 227 F CA 0.209 58.270 58.000 0.102 0.000 1.446 227 F CB -0.225 38.932 39.000 0.261 0.000 1.112 227 F HN 0.280 nan 8.300 nan 0.000 0.584 228 C N -1.739 117.698 119.300 0.228 0.000 2.507 228 C HA 0.119 4.579 4.460 -0.000 0.000 0.280 228 C C 2.478 177.584 174.990 0.193 0.000 1.345 228 C CA 1.295 60.422 59.018 0.182 0.000 1.736 228 C CB -0.609 27.170 27.740 0.065 0.000 2.060 228 C HN 0.444 nan 8.230 nan 0.000 0.498 229 S N -1.604 114.148 115.700 0.085 0.000 2.551 229 S HA 0.137 4.607 4.470 -0.000 0.000 0.276 229 S C -0.419 174.177 174.600 -0.007 0.000 1.051 229 S CA 0.100 58.356 58.200 0.093 0.000 1.377 229 S CB -0.425 62.785 63.200 0.017 0.000 1.208 229 S HN 0.520 nan 8.310 nan 0.000 0.656 230 D N 1.964 122.258 120.400 -0.176 0.000 2.524 230 D HA 0.340 4.980 4.640 -0.000 0.000 0.222 230 D C 0.597 176.902 176.300 0.010 0.000 1.142 230 D CA -0.163 53.825 54.000 -0.021 0.000 0.973 230 D CB 0.842 41.647 40.800 0.008 0.000 1.025 230 D HN 0.300 nan 8.370 nan 0.000 0.519 231 M N 2.779 122.431 119.600 0.087 0.000 2.435 231 M HA 0.068 4.548 4.480 -0.000 0.000 0.265 231 M C 1.333 177.887 176.300 0.423 0.000 1.104 231 M CA 0.815 56.209 55.300 0.155 0.000 1.140 231 M CB -0.266 32.292 32.600 -0.070 0.000 1.372 231 M HN 0.493 nan 8.290 nan 0.000 0.456 232 Y N 0.400 120.910 120.300 0.350 0.000 2.181 232 Y HA -0.427 4.123 4.550 -0.000 0.000 0.284 232 Y C 2.612 178.594 175.900 0.136 0.000 1.179 232 Y CA 2.103 60.354 58.100 0.253 0.000 1.179 232 Y CB -0.237 38.321 38.460 0.163 0.000 0.973 232 Y HN 0.556 nan 8.280 nan 0.000 0.519 233 H N -1.155 117.958 119.070 0.072 0.000 2.395 233 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 233 H C 2.043 177.375 175.328 0.006 0.000 1.070 233 H CA 1.261 57.270 56.048 -0.066 0.000 1.356 233 H CB -0.712 29.021 29.762 -0.049 0.000 1.401 233 H HN 0.381 nan 8.280 nan 0.000 0.524 234 A N 0.974 123.426 122.820 -0.613 0.000 2.016 234 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 234 A C 2.518 180.165 177.584 0.106 0.000 1.162 234 A CA 0.888 52.809 52.037 -0.193 0.000 0.662 234 A CB -0.775 18.193 19.000 -0.052 0.000 0.812 234 A HN 0.586 nan 8.150 nan 0.000 0.450 235 G N -1.145 107.763 108.800 0.179 0.000 3.284 235 G HA2 0.327 4.287 3.960 -0.000 0.000 0.236 235 G HA3 0.327 4.287 3.960 -0.000 0.000 0.236 235 G C 0.839 175.717 174.900 -0.037 0.000 1.158 235 G CA 1.173 46.402 45.100 0.215 0.000 0.774 235 G HN 0.594 nan 8.290 nan 0.000 0.545 236 T N -3.386 111.099 114.554 -0.115 0.000 2.977 236 T HA 0.153 4.503 4.350 -0.000 0.000 0.152 236 T C 1.943 176.556 174.700 -0.146 0.000 0.867 236 T CA 1.247 63.235 62.100 -0.187 0.000 0.917 236 T CB 0.275 68.927 68.868 -0.360 0.000 2.051 236 T HN 0.043 nan 8.240 nan 0.000 0.350 237 T N -0.813 113.636 114.554 -0.176 0.000 2.964 237 T HA 0.181 4.530 4.350 -0.000 0.000 0.249 237 T C 1.998 176.590 174.700 -0.180 0.000 1.000 237 T CA 0.840 62.847 62.100 -0.156 0.000 0.992 237 T CB -0.795 67.983 68.868 -0.151 0.000 1.087 237 T HN 0.379 nan 8.240 nan 0.000 0.489 238 T N 1.735 116.149 114.554 -0.233 0.000 2.720 238 T HA -0.121 4.228 4.350 -0.000 0.000 0.268 238 T C 1.003 175.430 174.700 -0.455 0.000 1.037 238 T CA 1.372 63.254 62.100 -0.364 0.000 1.144 238 T CB -0.334 68.292 68.868 -0.403 0.000 0.864 238 T HN 0.502 nan 8.240 nan 0.000 0.444 239 H N 0.026 119.017 119.070 -0.131 0.000 2.475 239 H HA 0.406 4.962 4.556 -0.000 0.000 0.276 239 H C 1.497 176.661 175.328 -0.274 0.000 1.126 239 H CA -0.333 55.568 56.048 -0.246 0.000 1.023 239 H CB -0.177 29.499 29.762 -0.145 0.000 1.669 239 H HN 0.273 nan 8.280 nan 0.000 0.573 240 L N 0.567 121.719 121.223 -0.117 0.000 2.046 240 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 240 L C 2.368 179.150 176.870 -0.147 0.000 1.077 240 L CA 1.773 56.546 54.840 -0.111 0.000 0.747 240 L CB -0.190 41.810 42.059 -0.098 0.000 0.896 240 L HN 0.259 nan 8.230 nan 0.000 0.432 241 S N -0.888 114.708 115.700 -0.174 0.000 2.461 241 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 241 S C 1.971 176.403 174.600 -0.280 0.000 1.005 241 S CA 0.537 58.627 58.200 -0.184 0.000 0.942 241 S CB -0.439 62.669 63.200 -0.154 0.000 0.776 241 S HN 0.413 nan 8.310 nan 0.000 0.514 242 G N 2.283 110.801 108.800 -0.470 0.000 2.394 242 G HA2 0.016 3.976 3.960 -0.000 0.000 0.214 242 G HA3 0.016 3.976 3.960 -0.000 0.000 0.214 242 G C 1.348 175.820 174.900 -0.714 0.000 1.176 242 G CA 0.761 45.276 45.100 -0.975 0.000 0.786 242 G HN 0.549 nan 8.290 nan 0.000 0.533 243 I N 0.103 120.424 120.570 -0.415 0.000 2.226 243 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 243 I C 2.550 178.619 176.117 -0.079 0.000 1.100 243 I CA 0.442 61.688 61.300 -0.091 0.000 1.374 243 I CB -0.217 37.773 38.000 -0.016 0.000 1.057 243 I HN 0.107 nan 8.210 nan 0.000 0.413 244 L N 1.041 122.196 121.223 -0.114 0.000 2.127 244 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 244 L C 2.526 179.350 176.870 -0.077 0.000 1.089 244 L CA 2.013 56.802 54.840 -0.084 0.000 0.757 244 L CB -0.572 41.432 42.059 -0.092 0.000 0.899 244 L HN 0.227 nan 8.230 nan 0.000 0.434 245 A N -1.209 121.547 122.820 -0.106 0.000 2.014 245 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 245 A C 2.189 179.749 177.584 -0.040 0.000 1.163 245 A CA 1.251 53.238 52.037 -0.083 0.000 0.652 245 A CB -1.055 17.878 19.000 -0.113 0.000 0.808 245 A HN 0.486 nan 8.150 nan 0.000 0.449 246 G N -0.393 108.399 108.800 -0.013 0.000 2.939 246 G HA2 0.361 4.321 3.960 -0.000 0.000 0.210 246 G HA3 0.361 4.321 3.960 -0.000 0.000 0.210 246 G C 0.614 175.523 174.900 0.016 0.000 1.160 246 G CA 0.504 45.620 45.100 0.028 0.000 0.770 246 G HN 0.664 nan 8.290 nan 0.000 0.543 247 I N -1.467 119.103 120.570 -0.001 0.000 2.498 247 I HA 0.550 4.720 4.170 -0.000 0.000 0.301 247 I C -2.262 173.850 176.117 -0.008 0.000 0.984 247 I CA -3.026 58.273 61.300 -0.002 0.000 1.204 247 I CB 1.538 39.535 38.000 -0.005 0.000 1.362 247 I HN -0.258 nan 8.210 nan 0.000 0.471 248 P HA 0.114 nan 4.420 nan 0.000 0.266 248 P C -2.207 175.086 177.300 -0.012 0.000 1.193 248 P CA -0.877 62.219 63.100 -0.007 0.000 0.770 248 P CB -0.209 31.490 31.700 -0.003 0.000 0.836 249 P HA -0.179 nan 4.420 nan 0.000 0.218 249 P C 1.049 178.339 177.300 -0.016 0.000 1.146 249 P CA 1.553 64.642 63.100 -0.018 0.000 0.813 249 P CB 0.105 31.795 31.700 -0.017 0.000 0.778 250 E N -1.977 118.215 120.200 -0.012 0.000 2.170 250 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 250 E C 0.613 177.207 176.600 -0.011 0.000 0.981 250 E CA 0.609 57.003 56.400 -0.011 0.000 0.830 250 E CB -0.433 29.262 29.700 -0.008 0.000 0.775 250 E HN 0.184 nan 8.360 nan 0.000 0.470 251 M N 1.387 120.980 119.600 -0.011 0.000 2.274 251 M HA 0.199 4.679 4.480 -0.000 0.000 0.344 251 M C -0.486 175.805 176.300 -0.015 0.000 1.161 251 M CA -0.386 54.908 55.300 -0.011 0.000 1.126 251 M CB 1.100 33.696 32.600 -0.007 0.000 1.522 251 M HN -0.036 nan 8.290 nan 0.000 0.461 252 D N 0.467 120.858 120.400 -0.016 0.000 2.666 252 D HA 0.390 5.030 4.640 -0.000 0.000 0.252 252 D C 0.559 176.847 176.300 -0.021 0.000 1.143 252 D CA -0.738 53.249 54.000 -0.021 0.000 1.096 252 D CB 0.361 41.148 40.800 -0.022 0.000 1.260 252 D HN 0.447 nan 8.370 nan 0.000 0.633 253 L N -0.157 121.050 121.223 -0.026 0.000 2.083 253 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 253 L C 2.220 179.080 176.870 -0.018 0.000 1.083 253 L CA 1.662 56.487 54.840 -0.025 0.000 0.752 253 L CB -0.560 41.479 42.059 -0.033 0.000 0.899 253 L HN 0.534 nan 8.230 nan 0.000 0.433 254 S N -0.913 114.778 115.700 -0.016 0.000 2.474 254 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 254 S C 2.121 176.716 174.600 -0.008 0.000 0.997 254 S CA 1.073 59.266 58.200 -0.012 0.000 0.949 254 S CB -0.421 62.772 63.200 -0.011 0.000 0.766 254 S HN 0.524 nan 8.310 nan 0.000 0.517 255 Q N 1.031 120.827 119.800 -0.008 0.000 2.172 255 Q HA 0.554 4.894 4.340 -0.000 0.000 0.200 255 Q C 1.265 177.264 176.000 -0.002 0.000 0.964 255 Q CA 1.151 56.952 55.803 -0.004 0.000 0.855 255 Q CB -0.832 nan 28.738 nan 0.000 0.918 255 Q HN 1.019 nan 8.270 nan 0.000 0.444 256 A N 0.410 123.228 122.820 -0.004 0.000 2.304 256 A HA 0.626 4.946 4.320 -0.000 0.000 0.323 256 A C -0.413 177.169 177.584 -0.003 0.000 1.195 256 A CA -0.508 51.528 52.037 -0.002 0.000 0.826 256 A CB 1.286 20.286 19.000 -0.001 0.000 1.184 256 A HN 0.397 nan 8.150 nan 0.000 0.496 257 Q N 1.680 121.479 119.800 -0.002 0.000 2.226 257 Q HA 0.598 4.938 4.340 -0.000 0.000 0.256 257 Q C -0.730 175.268 176.000 -0.004 0.000 0.962 257 Q CA -0.453 55.350 55.803 0.001 0.000 0.887 257 Q CB 0.781 29.523 28.738 0.007 0.000 1.282 257 Q HN 0.643 nan 8.270 nan 0.000 0.449 258 I N 4.908 125.483 120.570 0.008 0.000 2.662 258 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 258 I C -1.707 174.420 176.117 0.017 0.000 1.161 258 I CA -1.399 59.913 61.300 0.020 0.000 1.415 258 I CB -0.030 37.994 38.000 0.039 0.000 1.385 258 I HN 0.523 nan 8.210 nan 0.000 0.552 259 P HA 0.029 nan 4.420 nan 0.000 0.268 259 P C 0.372 177.731 177.300 0.097 0.000 1.205 259 P CA 0.002 62.987 63.100 -0.192 0.000 0.771 259 P CB 0.859 32.032 31.700 -0.878 0.000 0.858 260 T N -1.390 113.253 114.554 0.149 0.000 3.010 260 T HA 0.170 4.520 4.350 -0.000 0.000 0.253 260 T C 0.456 175.342 174.700 0.310 0.000 0.939 260 T CA -0.133 62.173 62.100 0.342 0.000 0.910 260 T CB -0.040 69.003 68.868 0.292 0.000 1.226 260 T HN 0.102 nan 8.240 nan 0.000 0.508 261 K N 1.858 122.386 120.400 0.213 0.000 2.322 261 K HA 0.669 4.988 4.320 -0.000 0.000 0.283 261 K C 0.375 177.073 176.600 0.164 0.000 1.042 261 K CA 0.797 57.211 56.287 0.212 0.000 0.958 261 K CB 0.912 33.521 32.500 0.182 0.000 0.984 261 K HN 0.643 nan 8.250 nan 0.000 0.473 262 G N 1.707 110.530 108.800 0.038 0.000 2.339 262 G HA2 0.104 4.064 3.960 -0.000 0.000 0.302 262 G HA3 0.104 4.064 3.960 -0.000 0.000 0.302 262 G C -1.667 172.921 174.900 -0.521 0.000 1.425 262 G CA -0.935 44.007 45.100 -0.263 0.000 0.899 262 G HN 0.502 nan 8.290 nan 0.000 0.619 263 N N -0.455 117.593 118.700 -1.086 0.000 2.405 263 N HA 0.576 5.316 4.740 -0.000 0.000 0.285 263 N C -1.200 173.330 175.510 -1.634 0.000 1.262 263 N CA -0.625 51.716 53.050 -1.181 0.000 0.773 263 N CB 2.719 40.608 38.487 -0.997 0.000 1.490 263 N HN 0.639 nan 8.380 nan 0.000 0.486 264 Q N 0.912 120.112 119.800 -1.000 0.000 2.347 264 Q HA 0.406 4.746 4.340 -0.000 0.000 0.271 264 Q C -1.862 173.941 176.000 -0.327 0.000 1.064 264 Q CA -0.629 54.756 55.803 -0.698 0.000 0.800 264 Q CB 1.944 30.436 28.738 -0.410 0.000 1.304 264 Q HN 0.531 nan 8.270 nan 0.000 0.438 265 F N 3.700 123.458 119.950 -0.321 0.000 2.449 265 F HA 0.504 5.031 4.527 -0.000 0.000 0.342 265 F C -1.064 174.638 175.800 -0.164 0.000 1.127 265 F CA -0.745 57.135 58.000 -0.200 0.000 0.975 265 F CB 1.088 39.859 39.000 -0.382 0.000 1.146 265 F HN 0.489 nan 8.300 nan 0.000 0.444 266 R N 5.139 125.188 120.500 -0.753 0.000 2.312 266 R HA 0.741 5.081 4.340 -0.000 0.000 0.311 266 R C -0.563 175.023 176.300 -1.190 0.000 1.004 266 R CA -0.602 55.026 56.100 -0.787 0.000 0.902 266 R CB 1.092 31.168 30.300 -0.374 0.000 1.073 266 R HN 0.880 nan 8.270 nan 0.000 0.457 267 A N 3.278 125.494 122.820 -1.008 0.000 2.445 267 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 267 A C 1.135 178.595 177.584 -0.207 0.000 1.075 267 A CA 0.410 52.130 52.037 -0.530 0.000 0.777 267 A CB 0.602 19.507 19.000 -0.158 0.000 1.013 267 A HN 1.023 nan 8.150 nan 0.000 0.493 268 A N 1.167 124.007 122.820 0.034 0.000 1.902 268 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 268 A C 0.590 178.254 177.584 0.133 0.000 1.181 268 A CA 1.545 53.636 52.037 0.091 0.000 0.623 268 A CB -0.244 18.855 19.000 0.165 0.000 0.818 268 A HN 1.234 nan 8.150 nan 0.000 0.443 269 W N -3.111 118.135 121.300 -0.090 0.000 3.274 269 W HA 0.460 5.120 4.660 -0.000 0.000 0.327 269 W C 0.362 176.655 176.519 -0.377 0.000 1.172 269 W CA 0.170 57.410 57.345 -0.173 0.000 1.217 269 W CB 1.209 30.623 29.460 -0.077 0.000 1.376 269 W HN 0.735 nan 8.180 nan 0.000 0.507 270 G N 1.775 109.566 108.800 -1.682 0.000 2.421 270 G HA2 0.211 4.171 3.960 -0.000 0.000 0.188 270 G HA3 0.211 4.171 3.960 -0.000 0.000 0.188 270 G C 0.928 174.494 174.900 -2.224 0.000 1.001 270 G CA 0.448 44.158 45.100 -2.317 0.000 0.693 270 G HN 2.110 nan 8.290 nan 0.000 0.479 271 G N 0.192 108.149 108.800 -1.405 0.000 2.147 271 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 271 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 271 G C 0.238 174.834 174.900 -0.507 0.000 1.005 271 G CA 0.841 45.425 45.100 -0.860 0.000 0.713 271 G HN 1.220 nan 8.290 nan 0.000 0.515 272 H N 0.082 118.983 119.070 -0.282 0.000 2.546 272 H HA 0.657 5.213 4.556 -0.000 0.000 0.365 272 H C 0.786 175.999 175.328 -0.192 0.000 1.220 272 H CA 0.472 56.448 56.048 -0.120 0.000 1.386 272 H CB 1.512 31.248 29.762 -0.044 0.000 1.510 272 H HN 0.870 nan 8.280 nan 0.000 0.591 273 G N -0.728 108.098 108.800 0.042 0.000 2.702 273 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 273 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 273 G C -1.391 173.541 174.900 0.054 0.000 1.463 273 G CA -0.420 44.643 45.100 -0.062 0.000 0.890 273 G HN 0.596 nan 8.290 nan 0.000 0.534 274 S N -0.762 114.966 115.700 0.046 0.000 2.546 274 S HA 0.857 5.327 4.470 -0.000 0.000 0.272 274 S C -0.117 174.397 174.600 -0.142 0.000 1.140 274 S CA 0.092 58.274 58.200 -0.030 0.000 0.920 274 S CB 1.638 64.837 63.200 -0.001 0.000 1.083 274 S HN 1.722 nan 8.310 nan 0.000 0.476 275 G N 2.412 110.809 108.800 -0.672 0.000 2.571 275 G HA2 0.776 4.736 3.960 -0.000 0.000 0.304 275 G HA3 0.776 4.736 3.960 -0.000 0.000 0.304 275 G C -1.568 173.001 174.900 -0.551 0.000 1.314 275 G CA -0.784 43.862 45.100 -0.756 0.000 0.975 275 G HN 0.863 nan 8.290 nan 0.000 0.485 276 W N 0.811 121.768 121.300 -0.572 0.000 3.213 276 W HA 0.681 5.341 4.660 0.000 0.000 0.318 276 W C -1.885 174.385 176.519 -0.415 0.000 1.248 276 W CA -2.031 55.043 57.345 -0.453 0.000 1.187 276 W CB 0.834 30.118 29.460 -0.292 0.000 1.403 276 W HN 0.516 nan 8.180 nan 0.000 0.556 277 Y N 1.777 122.081 120.300 0.006 0.000 2.299 277 Y HA 0.504 5.053 4.550 -0.000 0.000 0.326 277 Y C 0.467 176.473 175.900 0.178 0.000 1.164 277 Y CA -1.008 57.084 58.100 -0.013 0.000 1.234 277 Y CB 1.329 39.799 38.460 0.016 0.000 1.219 277 Y HN 0.213 nan 8.280 nan 0.000 0.497 278 V N 2.819 122.935 119.914 0.336 0.000 2.483 278 V HA 0.151 4.271 4.120 -0.000 0.000 0.295 278 V C -0.507 175.741 176.094 0.257 0.000 1.035 278 V CA -1.182 61.332 62.300 0.357 0.000 0.896 278 V CB 1.411 33.479 31.823 0.408 0.000 0.986 278 V HN 0.858 nan 8.190 nan 0.000 0.447 279 D N 3.050 123.588 120.400 0.229 0.000 2.697 279 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 279 D C 0.205 176.580 176.300 0.126 0.000 1.167 279 D CA 1.045 55.143 54.000 0.164 0.000 0.656 279 D CB -0.456 40.432 40.800 0.146 0.000 1.025 279 D HN 0.870 nan 8.370 nan 0.000 0.419 280 E N -0.497 119.777 120.200 0.124 0.000 3.909 280 E HA 0.177 4.527 4.350 -0.000 0.000 0.236 280 E C -1.842 174.792 176.600 0.058 0.000 1.222 280 E CA -0.982 55.449 56.400 0.051 0.000 1.205 280 E CB 0.856 30.533 29.700 -0.039 0.000 1.249 280 E HN -0.008 nan 8.360 nan 0.000 0.411 281 P HA -0.038 nan 4.420 nan 0.000 0.230 281 P C 1.242 178.574 177.300 0.054 0.000 1.158 281 P CA 0.645 63.793 63.100 0.081 0.000 0.769 281 P CB 0.391 32.142 31.700 0.085 0.000 0.807 282 G N 1.155 109.973 108.800 0.030 0.000 2.422 282 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 282 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 282 G C 1.758 176.671 174.900 0.023 0.000 1.140 282 G CA 1.115 46.226 45.100 0.018 0.000 0.775 282 G HN 0.442 nan 8.290 nan 0.000 0.545 283 S N 0.517 116.232 115.700 0.026 0.000 2.368 283 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 283 S C 2.244 176.915 174.600 0.119 0.000 1.029 283 S CA 1.178 59.423 58.200 0.075 0.000 0.988 283 S CB -0.392 62.862 63.200 0.090 0.000 0.838 283 S HN 0.202 nan 8.310 nan 0.000 0.462 284 L N 0.879 122.178 121.223 0.128 0.000 2.093 284 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 284 L C 2.215 179.090 176.870 0.009 0.000 1.085 284 L CA 1.295 56.212 54.840 0.129 0.000 0.755 284 L CB -0.890 41.217 42.059 0.080 0.000 0.904 284 L HN 0.372 nan 8.230 nan 0.000 0.435 285 L N 0.065 121.291 121.223 0.006 0.000 2.056 285 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 285 L C 2.451 179.296 176.870 -0.042 0.000 1.078 285 L CA 1.992 56.817 54.840 -0.026 0.000 0.749 285 L CB -1.099 40.962 42.059 0.003 0.000 0.901 285 L HN 0.274 nan 8.230 nan 0.000 0.433 286 A N -1.758 121.055 122.820 -0.012 0.000 2.121 286 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 286 A C 2.010 179.584 177.584 -0.017 0.000 1.154 286 A CA 1.743 53.786 52.037 0.011 0.000 0.679 286 A CB -0.508 18.526 19.000 0.057 0.000 0.795 286 A HN 0.341 nan 8.150 nan 0.000 0.458 287 V N -1.851 117.972 119.914 -0.152 0.000 2.806 287 V HA 0.052 4.172 4.120 -0.000 0.000 0.239 287 V C 2.112 177.991 176.094 -0.358 0.000 1.113 287 V CA 0.985 63.063 62.300 -0.370 0.000 1.137 287 V CB -0.200 31.107 31.823 -0.859 0.000 0.865 287 V HN 0.412 nan 8.190 nan 0.000 0.482 288 M N -0.184 119.178 119.600 -0.398 0.000 2.461 288 M HA 0.404 4.884 4.480 -0.000 0.000 0.255 288 M C 1.046 176.727 176.300 -1.031 0.000 1.137 288 M CA 1.068 55.993 55.300 -0.626 0.000 1.086 288 M CB 0.097 32.482 32.600 -0.359 0.000 1.356 288 M HN 0.524 nan 8.290 nan 0.000 0.487 289 G N 1.172 109.656 108.800 -0.526 0.000 2.746 289 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 289 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 289 G C -2.549 172.247 174.900 -0.173 0.000 1.350 289 G CA -0.801 44.117 45.100 -0.304 0.000 0.837 289 G HN 0.075 nan 8.290 nan 0.000 0.564 290 P HA -0.029 nan 4.420 nan 0.000 0.216 290 P C 1.947 179.246 177.300 -0.001 0.000 1.153 290 P CA 1.552 64.642 63.100 -0.016 0.000 0.844 290 P CB 0.090 31.796 31.700 0.009 0.000 0.787 291 K N -0.256 120.136 120.400 -0.012 0.000 2.032 291 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 291 K C 2.055 178.668 176.600 0.021 0.000 1.048 291 K CA 1.215 57.511 56.287 0.015 0.000 0.927 291 K CB -1.484 31.019 32.500 0.006 0.000 0.712 291 K HN 0.103 nan 8.250 nan 0.000 0.441 292 V N 1.606 121.460 119.914 -0.100 0.000 2.427 292 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 292 V C 2.270 178.416 176.094 0.088 0.000 1.051 292 V CA 1.998 64.219 62.300 -0.131 0.000 1.048 292 V CB -0.782 30.742 31.823 -0.499 0.000 0.666 292 V HN 0.369 nan 8.190 nan 0.000 0.456 293 T N -0.736 113.839 114.554 0.035 0.000 2.788 293 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 293 T C 1.959 176.770 174.700 0.185 0.000 1.044 293 T CA 1.217 63.383 62.100 0.109 0.000 1.139 293 T CB -0.216 68.680 68.868 0.047 0.000 0.867 293 T HN 0.389 nan 8.240 nan 0.000 0.454 294 Q N 0.057 119.950 119.800 0.154 0.000 2.046 294 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 294 Q C 2.071 178.192 176.000 0.201 0.000 0.975 294 Q CA 1.284 57.178 55.803 0.152 0.000 0.836 294 Q CB -0.660 28.147 28.738 0.115 0.000 0.896 294 Q HN 0.659 nan 8.270 nan 0.000 0.428 295 Y N 0.064 120.444 120.300 0.132 0.000 2.193 295 Y HA -0.267 4.283 4.550 -0.000 0.000 0.285 295 Y C 2.041 178.064 175.900 0.205 0.000 1.166 295 Y CA 1.667 59.864 58.100 0.161 0.000 1.181 295 Y CB -0.218 38.363 38.460 0.202 0.000 0.976 295 Y HN 0.264 nan 8.280 nan 0.000 0.520 296 W N 0.560 121.969 121.300 0.181 0.000 2.476 296 W HA -0.124 4.536 4.660 -0.000 0.000 0.281 296 W C 1.802 178.337 176.519 0.025 0.000 1.230 296 W CA 2.292 59.706 57.345 0.115 0.000 1.287 296 W CB -0.119 29.445 29.460 0.173 0.000 1.108 296 W HN 0.314 nan 8.180 nan 0.000 0.567 297 T N -2.889 111.786 114.554 0.201 0.000 3.026 297 T HA 0.128 4.478 4.350 -0.000 0.000 0.245 297 T C 0.262 174.979 174.700 0.029 0.000 1.004 297 T CA 0.201 62.374 62.100 0.121 0.000 1.069 297 T CB 0.528 69.506 68.868 0.183 0.000 1.005 297 T HN -0.256 nan 8.240 nan 0.000 0.472 298 E N 0.672 120.887 120.200 0.025 0.000 2.317 298 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 298 E C 0.150 176.734 176.600 -0.027 0.000 0.885 298 E CA -0.240 56.160 56.400 0.001 0.000 0.760 298 E CB 1.915 31.631 29.700 0.028 0.000 1.227 298 E HN 0.609 nan 8.360 nan 0.000 0.434 299 G N 2.184 110.961 108.800 -0.039 0.000 2.384 299 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.668 299 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.668 299 G C -2.409 172.446 174.900 -0.076 0.000 1.280 299 G CA -0.560 44.514 45.100 -0.045 0.000 0.992 299 G HN 0.364 nan 8.290 nan 0.000 0.512 300 P HA 0.102 nan 4.420 nan 0.000 0.217 300 P C 2.118 179.347 177.300 -0.118 0.000 1.151 300 P CA 2.655 65.712 63.100 -0.072 0.000 0.828 300 P CB 0.001 31.677 31.700 -0.041 0.000 0.788 301 A N 0.214 122.929 122.820 -0.174 0.000 1.898 301 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 301 A C 2.318 179.687 177.584 -0.359 0.000 1.181 301 A CA 1.878 53.741 52.037 -0.290 0.000 0.620 301 A CB -1.525 17.180 19.000 -0.492 0.000 0.819 301 A HN 0.189 nan 8.150 nan 0.000 0.442 302 A N -0.395 122.213 122.820 -0.353 0.000 1.968 302 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 302 A C 1.873 179.317 177.584 -0.233 0.000 1.169 302 A CA 1.511 53.352 52.037 -0.327 0.000 0.638 302 A CB -0.372 18.480 19.000 -0.247 0.000 0.812 302 A HN 0.613 nan 8.150 nan 0.000 0.446 303 E N -0.753 119.346 120.200 -0.169 0.000 2.107 303 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 303 E C 1.882 178.409 176.600 -0.122 0.000 0.982 303 E CA 0.935 57.261 56.400 -0.123 0.000 0.809 303 E CB -0.175 29.473 29.700 -0.088 0.000 0.756 303 E HN 0.506 nan 8.360 nan 0.000 0.459 304 L N 0.854 121.998 121.223 -0.131 0.000 2.046 304 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 304 L C 2.111 178.903 176.870 -0.130 0.000 1.077 304 L CA 2.024 56.795 54.840 -0.115 0.000 0.747 304 L CB -0.490 41.504 42.059 -0.107 0.000 0.896 304 L HN 0.040 nan 8.230 nan 0.000 0.432 305 A N -1.208 121.504 122.820 -0.182 0.000 1.968 305 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 305 A C 2.315 179.790 177.584 -0.181 0.000 1.169 305 A CA 1.406 53.320 52.037 -0.205 0.000 0.638 305 A CB -0.608 18.201 19.000 -0.318 0.000 0.812 305 A HN 0.606 nan 8.150 nan 0.000 0.446 306 E N -0.648 119.450 120.200 -0.171 0.000 2.150 306 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 306 E C 2.137 178.681 176.600 -0.093 0.000 0.985 306 E CA 1.114 57.435 56.400 -0.133 0.000 0.814 306 E CB -0.072 29.558 29.700 -0.117 0.000 0.752 306 E HN 0.781 nan 8.360 nan 0.000 0.466 307 Q N 0.144 119.895 119.800 -0.082 0.000 2.096 307 Q HA -0.082 4.258 4.340 -0.000 0.000 0.197 307 Q C 2.137 178.117 176.000 -0.033 0.000 0.964 307 Q CA 0.708 56.477 55.803 -0.055 0.000 0.838 307 Q CB 0.151 28.855 28.738 -0.056 0.000 0.906 307 Q HN 0.121 nan 8.270 nan 0.000 0.444 308 R N -0.229 120.244 120.500 -0.045 0.000 2.152 308 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 308 R C 1.449 177.794 176.300 0.076 0.000 1.117 308 R CA 0.767 56.855 56.100 -0.021 0.000 0.981 308 R CB 0.076 30.343 30.300 -0.056 0.000 0.870 308 R HN 0.228 nan 8.270 nan 0.000 0.451 309 L N -0.670 120.564 121.223 0.020 0.000 2.741 309 L HA 0.200 4.540 4.340 -0.000 0.000 0.237 309 L C 1.731 178.557 176.870 -0.074 0.000 1.178 309 L CA -0.256 54.576 54.840 -0.013 0.000 0.973 309 L CB 0.921 42.916 42.059 -0.107 0.000 1.255 309 L HN 0.193 nan 8.230 nan 0.000 0.498 310 G N -0.800 108.001 108.800 0.001 0.000 2.511 310 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 310 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 310 G C 1.442 176.324 174.900 -0.030 0.000 1.133 310 G CA 0.377 45.456 45.100 -0.035 0.000 0.792 310 G HN 0.608 nan 8.290 nan 0.000 0.539 311 H N 0.835 119.858 119.070 -0.079 0.000 2.561 311 H HA -0.011 4.545 4.556 -0.000 0.000 0.278 311 H C 1.543 176.825 175.328 -0.076 0.000 1.014 311 H CA 1.566 57.573 56.048 -0.069 0.000 1.211 311 H CB -0.543 29.183 29.762 -0.060 0.000 1.365 311 H HN 0.383 nan 8.280 nan 0.000 0.594 312 T N -4.780 109.457 114.554 -0.527 0.000 3.010 312 T HA 0.331 4.681 4.350 -0.000 0.000 0.257 312 T C 1.667 176.204 174.700 -0.271 0.000 1.020 312 T CA 0.302 62.131 62.100 -0.451 0.000 0.938 312 T CB -0.040 68.485 68.868 -0.571 0.000 1.049 312 T HN 0.470 nan 8.240 nan 0.000 0.522 313 G N 1.844 110.517 108.800 -0.211 0.000 2.166 313 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 313 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 313 G C -0.018 174.764 174.900 -0.197 0.000 0.986 313 G CA 0.484 45.484 45.100 -0.166 0.000 0.683 313 G HN 0.588 nan 8.290 nan 0.000 0.527 314 M N 1.447 120.917 119.600 -0.216 0.000 2.216 314 M HA 0.359 4.839 4.480 -0.000 0.000 0.356 314 M C -1.768 174.450 176.300 -0.137 0.000 1.205 314 M CA -1.735 53.442 55.300 -0.205 0.000 1.122 314 M CB 1.171 33.650 32.600 -0.203 0.000 1.571 314 M HN -0.064 nan 8.290 nan 0.000 0.464 315 P HA 0.059 nan 4.420 nan 0.000 0.238 315 P C 0.753 178.075 177.300 0.036 0.000 1.794 315 P CA -0.213 62.876 63.100 -0.020 0.000 1.088 315 P CB -0.449 31.259 31.700 0.014 0.000 1.923 316 V N 1.000 120.896 119.914 -0.030 0.000 2.720 316 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 316 V C 1.889 178.001 176.094 0.029 0.000 1.082 316 V CA 1.113 63.395 62.300 -0.030 0.000 1.101 316 V CB -1.214 30.524 31.823 -0.142 0.000 0.693 316 V HN 0.208 nan 8.190 nan 0.000 0.479 317 R N 0.148 120.653 120.500 0.008 0.000 2.275 317 R HA 0.183 4.523 4.340 -0.000 0.000 0.199 317 R C 2.213 178.626 176.300 0.189 0.000 0.989 317 R CA 0.638 56.772 56.100 0.057 0.000 1.016 317 R CB -0.108 30.188 30.300 -0.006 0.000 0.918 317 R HN 0.520 nan 8.270 nan 0.000 0.473 318 R N -0.289 120.324 120.500 0.189 0.000 2.290 318 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 318 R C 0.271 176.746 176.300 0.292 0.000 0.913 318 R CA 0.117 56.352 56.100 0.225 0.000 1.040 318 R CB 0.344 30.768 30.300 0.207 0.000 0.992 318 R HN 0.033 nan 8.270 nan 0.000 0.500 319 M N 1.866 121.649 119.600 0.304 0.000 2.120 319 M HA 0.195 4.675 4.480 -0.000 0.000 0.354 319 M C -0.525 175.941 176.300 0.277 0.000 1.287 319 M CA -0.430 55.046 55.300 0.294 0.000 1.103 319 M CB 1.494 34.145 32.600 0.085 0.000 1.623 319 M HN -0.174 nan 8.290 nan 0.000 0.471 320 V N -0.120 119.935 119.914 0.236 0.000 3.007 320 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 320 V C 0.500 176.655 176.094 0.101 0.000 1.120 320 V CA -0.565 61.796 62.300 0.102 0.000 0.980 320 V CB 1.336 33.249 31.823 0.150 0.000 1.033 320 V HN 1.037 nan 8.190 nan 0.000 0.429 321 G N 0.982 109.738 108.800 -0.073 0.000 2.323 321 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.292 321 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.292 321 G C 0.077 174.848 174.900 -0.215 0.000 1.040 321 G CA 0.885 45.942 45.100 -0.072 0.000 0.942 321 G HN 1.234 nan 8.290 nan 0.000 0.506 322 Q N -0.056 119.538 119.800 -0.343 0.000 2.327 322 Q HA 0.496 4.835 4.340 -0.000 0.000 0.254 322 Q C 0.498 176.396 176.000 -0.170 0.000 0.952 322 Q CA -0.384 55.298 55.803 -0.202 0.000 0.884 322 Q CB 0.413 29.089 28.738 -0.104 0.000 1.224 322 Q HN 0.854 nan 8.270 nan 0.000 0.422 323 H N 1.837 120.872 119.070 -0.059 0.000 2.690 323 H HA 0.713 5.269 4.556 -0.000 0.000 0.368 323 H C -1.216 174.112 175.328 0.002 0.000 1.150 323 H CA -1.021 55.018 56.048 -0.015 0.000 1.174 323 H CB 1.423 31.154 29.762 -0.052 0.000 1.684 323 H HN 0.590 nan 8.280 nan 0.000 0.538 324 M N 1.921 121.560 119.600 0.066 0.000 2.470 324 M HA 0.467 4.947 4.480 -0.000 0.000 0.285 324 M C -1.679 174.470 176.300 -0.251 0.000 1.213 324 M CA -0.330 54.862 55.300 -0.180 0.000 0.901 324 M CB 2.655 34.969 32.600 -0.477 0.000 1.718 324 M HN 0.892 nan 8.290 nan 0.000 0.469 325 T N 4.403 118.915 114.554 -0.069 0.000 2.841 325 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 325 T C -0.796 173.998 174.700 0.156 0.000 0.991 325 T CA -0.524 61.607 62.100 0.052 0.000 0.966 325 T CB 1.182 70.174 68.868 0.207 0.000 0.962 325 T HN 0.392 nan 8.240 nan 0.000 0.438 326 I N 3.799 124.513 120.570 0.240 0.000 2.291 326 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 326 I C 0.298 176.751 176.117 0.560 0.000 1.050 326 I CA -1.131 60.428 61.300 0.432 0.000 1.245 326 I CB -0.086 38.133 38.000 0.366 0.000 1.405 326 I HN 0.658 nan 8.210 nan 0.000 0.478 327 F N 10.316 130.551 119.950 0.474 0.000 2.635 327 F HA 0.011 4.538 4.527 -0.000 0.000 0.379 327 F C -1.240 174.782 175.800 0.370 0.000 1.094 327 F CA -0.231 57.925 58.000 0.259 0.000 1.300 327 F CB 0.601 39.563 39.000 -0.063 0.000 1.035 327 F HN 0.401 nan 8.300 nan 0.000 0.581 328 P HA 0.022 nan 4.420 nan 0.000 0.221 328 P C 0.479 177.681 177.300 -0.164 0.000 1.152 328 P CA 1.156 63.688 63.100 -0.945 0.000 0.851 328 P CB 0.254 31.082 31.700 -1.454 0.000 0.833 329 T N -4.573 109.994 114.554 0.021 0.000 3.288 329 T HA 0.218 4.568 4.350 -0.000 0.000 0.293 329 T C 0.097 174.922 174.700 0.208 0.000 1.008 329 T CA -0.410 61.873 62.100 0.305 0.000 0.929 329 T CB -1.497 67.514 68.868 0.238 0.000 1.152 329 T HN 0.002 nan 8.240 nan 0.000 0.517 330 C N 2.780 122.221 119.300 0.235 0.000 2.225 330 C HA 0.757 5.217 4.460 -0.000 0.000 0.328 330 C C -0.066 175.033 174.990 0.180 0.000 1.187 330 C CA -0.169 58.984 59.018 0.224 0.000 1.665 330 C CB -1.460 26.567 27.740 0.479 0.000 2.253 330 C HN 0.582 nan 8.230 nan 0.000 0.497 331 S N 5.366 121.051 115.700 -0.024 0.000 2.502 331 S HA 0.890 5.360 4.470 -0.000 0.000 0.304 331 S C -0.854 173.697 174.600 -0.081 0.000 1.097 331 S CA -0.372 57.756 58.200 -0.121 0.000 1.045 331 S CB 1.030 64.129 63.200 -0.170 0.000 1.019 331 S HN 0.758 nan 8.310 nan 0.000 0.481 332 F N 0.059 120.056 119.950 0.079 0.000 2.631 332 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 332 F C -1.612 174.305 175.800 0.195 0.000 1.097 332 F CA -1.455 56.581 58.000 0.061 0.000 0.952 332 F CB 0.897 39.895 39.000 -0.004 0.000 1.307 332 F HN 0.246 nan 8.300 nan 0.000 0.450 333 L N 2.906 124.305 121.223 0.294 0.000 2.321 333 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 333 L C -2.029 174.850 176.870 0.015 0.000 1.050 333 L CA -1.583 53.310 54.840 0.088 0.000 0.893 333 L CB 1.163 43.227 42.059 0.008 0.000 1.272 333 L HN 0.420 nan 8.230 nan 0.000 0.435 334 P HA -0.147 nan 4.420 nan 0.000 0.216 334 P C 1.367 178.619 177.300 -0.080 0.000 1.153 334 P CA 1.372 64.553 63.100 0.136 0.000 0.858 334 P CB 0.179 32.013 31.700 0.224 0.000 0.789 335 T N -1.711 112.543 114.554 -0.500 0.000 2.951 335 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 335 T C 1.255 175.625 174.700 -0.549 0.000 1.073 335 T CA 1.081 62.531 62.100 -1.083 0.000 1.134 335 T CB -0.857 67.334 68.868 -1.128 0.000 0.884 335 T HN 0.181 nan 8.240 nan 0.000 0.479 336 F N 0.812 120.688 119.950 -0.123 0.000 2.749 336 F HA 0.293 4.820 4.527 -0.000 0.000 0.300 336 F C 0.869 176.791 175.800 0.205 0.000 1.103 336 F CA -0.741 57.294 58.000 0.059 0.000 1.342 336 F CB -0.388 38.648 39.000 0.060 0.000 1.098 336 F HN -0.005 nan 8.300 nan 0.000 0.586 337 N N 1.197 120.033 118.700 0.228 0.000 2.714 337 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 337 N C -0.376 175.173 175.510 0.065 0.000 1.117 337 N CA 0.465 53.579 53.050 0.107 0.000 0.719 337 N CB -1.619 36.836 38.487 -0.053 0.000 1.081 337 N HN 0.418 nan 8.380 nan 0.000 0.557 338 N N 0.584 119.334 118.700 0.084 0.000 2.498 338 N HA 0.537 5.277 4.740 -0.000 0.000 0.287 338 N C -0.716 174.753 175.510 -0.068 0.000 1.097 338 N CA -0.211 52.834 53.050 -0.008 0.000 0.973 338 N CB 0.979 39.401 38.487 -0.108 0.000 1.153 338 N HN 0.325 nan 8.380 nan 0.000 0.472 339 I N 2.464 122.883 120.570 -0.252 0.000 2.722 339 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 339 I C -1.476 174.342 176.117 -0.498 0.000 1.267 339 I CA -0.723 60.361 61.300 -0.361 0.000 1.036 339 I CB 1.385 39.055 38.000 -0.549 0.000 1.281 339 I HN 0.602 nan 8.210 nan 0.000 0.423 340 R N 6.937 127.169 120.500 -0.446 0.000 2.771 340 R HA 0.625 4.965 4.340 -0.000 0.000 0.274 340 R C -2.027 173.853 176.300 -0.698 0.000 0.987 340 R CA -0.841 54.929 56.100 -0.551 0.000 0.908 340 R CB 1.677 31.517 30.300 -0.766 0.000 1.213 340 R HN 0.583 nan 8.270 nan 0.000 0.468 341 I N 1.466 121.698 120.570 -0.563 0.000 2.362 341 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 341 I C -0.691 174.985 176.117 -0.735 0.000 0.994 341 I CA -0.763 60.176 61.300 -0.602 0.000 1.158 341 I CB 1.149 38.900 38.000 -0.414 0.000 1.315 341 I HN 0.450 nan 8.210 nan 0.000 0.451 342 W N 5.303 126.434 121.300 -0.282 0.000 2.358 342 W HA 0.325 4.985 4.660 -0.000 0.000 0.307 342 W C 0.162 176.485 176.519 -0.327 0.000 1.203 342 W CA -0.574 56.633 57.345 -0.232 0.000 1.279 342 W CB 0.054 29.486 29.460 -0.046 0.000 1.264 342 W HN 0.356 nan 8.180 nan 0.000 0.474 343 H N 4.609 123.659 119.070 -0.032 0.000 2.594 343 H HA 0.215 4.771 4.556 -0.000 0.000 0.304 343 H C -1.999 173.244 175.328 -0.142 0.000 1.068 343 H CA -2.438 53.481 56.048 -0.216 0.000 1.308 343 H CB 0.782 30.255 29.762 -0.482 0.000 1.409 343 H HN 0.100 nan 8.280 nan 0.000 0.460 344 P HA 0.120 nan 4.420 nan 0.000 0.271 344 P C 0.098 177.383 177.300 -0.024 0.000 1.216 344 P CA -0.422 62.648 63.100 -0.051 0.000 0.776 344 P CB 1.183 32.694 31.700 -0.316 0.000 0.881 345 R N 2.162 122.659 120.500 -0.005 0.000 2.674 345 R HA 0.478 4.818 4.340 -0.000 0.000 0.270 345 R C 0.541 176.719 176.300 -0.204 0.000 1.492 345 R CA -0.217 55.842 56.100 -0.068 0.000 1.624 345 R CB 0.377 30.647 30.300 -0.050 0.000 1.307 345 R HN 0.933 nan 8.270 nan 0.000 0.683 346 G N 2.125 110.579 108.800 -0.577 0.000 2.756 346 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.678 346 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.678 346 G C -2.026 172.345 174.900 -0.882 0.000 1.349 346 G CA -0.709 43.740 45.100 -1.084 0.000 0.847 346 G HN 0.106 nan 8.290 nan 0.000 0.548 347 P HA 0.028 nan 4.420 nan 0.000 0.233 347 P C 0.765 178.047 177.300 -0.030 0.000 1.167 347 P CA 0.946 63.965 63.100 -0.135 0.000 0.770 347 P CB 0.136 31.827 31.700 -0.014 0.000 0.837 348 N N -0.125 118.537 118.700 -0.064 0.000 2.234 348 N HA 0.108 4.848 4.740 -0.000 0.000 0.227 348 N C -0.013 175.510 175.510 0.021 0.000 1.151 348 N CA 0.186 53.240 53.050 0.006 0.000 0.865 348 N CB 1.357 39.848 38.487 0.007 0.000 1.066 348 N HN 0.349 nan 8.380 nan 0.000 0.515 349 E N 0.852 121.058 120.200 0.010 0.000 2.380 349 E HA 0.388 4.738 4.350 -0.000 0.000 0.281 349 E C -1.510 175.129 176.600 0.066 0.000 0.999 349 E CA -0.624 55.802 56.400 0.043 0.000 0.800 349 E CB 1.891 31.604 29.700 0.022 0.000 1.228 349 E HN 0.102 nan 8.360 nan 0.000 0.436 350 I N -1.203 119.431 120.570 0.107 0.000 3.074 350 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 350 I C -0.860 175.337 176.117 0.134 0.000 1.153 350 I CA -0.933 60.444 61.300 0.129 0.000 0.993 350 I CB 2.296 40.400 38.000 0.174 0.000 1.237 350 I HN 0.354 nan 8.210 nan 0.000 0.443 351 E N 1.990 122.272 120.200 0.137 0.000 2.183 351 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 351 E C -1.382 175.305 176.600 0.146 0.000 0.919 351 E CA -0.976 55.530 56.400 0.176 0.000 0.781 351 E CB 2.915 32.782 29.700 0.277 0.000 1.140 351 E HN 0.434 nan 8.360 nan 0.000 0.402 352 V N 2.958 122.837 119.914 -0.059 0.000 2.370 352 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 352 V C -1.027 174.972 176.094 -0.158 0.000 1.029 352 V CA -0.753 61.347 62.300 -0.333 0.000 0.870 352 V CB 0.414 31.623 31.823 -1.023 0.000 0.984 352 V HN 0.619 nan 8.190 nan 0.000 0.451 353 W N 3.682 124.744 121.300 -0.397 0.000 2.338 353 W HA 0.776 5.436 4.660 -0.000 0.000 0.315 353 W C 0.107 176.560 176.519 -0.109 0.000 1.005 353 W CA -0.803 56.445 57.345 -0.161 0.000 1.380 353 W CB 1.579 31.019 29.460 -0.033 0.000 1.235 353 W HN 0.659 nan 8.180 nan 0.000 0.409 354 A N 4.754 127.679 122.820 0.175 0.000 2.350 354 A HA 0.974 5.294 4.320 -0.000 0.000 0.324 354 A C -1.247 176.557 177.584 0.368 0.000 1.118 354 A CA -0.516 51.641 52.037 0.201 0.000 0.783 354 A CB 1.036 20.193 19.000 0.262 0.000 1.236 354 A HN 0.567 nan 8.150 nan 0.000 0.457 355 F N -1.002 119.022 119.950 0.123 0.000 2.685 355 F HA 0.856 5.383 4.527 -0.000 0.000 0.315 355 F C -0.415 175.454 175.800 0.114 0.000 1.126 355 F CA -0.800 57.282 58.000 0.137 0.000 0.950 355 F CB 1.474 40.584 39.000 0.184 0.000 1.360 355 F HN 0.371 nan 8.300 nan 0.000 0.469 356 T N 2.442 117.113 114.554 0.194 0.000 2.863 356 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 356 T C -0.603 174.122 174.700 0.042 0.000 1.009 356 T CA -0.601 61.538 62.100 0.065 0.000 0.989 356 T CB 1.692 70.639 68.868 0.132 0.000 1.004 356 T HN 0.559 nan 8.240 nan 0.000 0.455 357 L N 2.654 123.836 121.223 -0.068 0.000 2.352 357 L HA 0.882 5.222 4.340 -0.000 0.000 0.269 357 L C -0.289 176.437 176.870 -0.240 0.000 1.034 357 L CA -1.117 53.635 54.840 -0.147 0.000 0.806 357 L CB 1.537 43.499 42.059 -0.160 0.000 1.244 357 L HN 0.467 nan 8.230 nan 0.000 0.447 358 V N -2.620 117.145 119.914 -0.248 0.000 3.012 358 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 358 V C -1.020 174.964 176.094 -0.183 0.000 1.166 358 V CA -1.134 60.982 62.300 -0.307 0.000 0.974 358 V CB 1.898 33.591 31.823 -0.218 0.000 1.040 358 V HN 0.515 nan 8.190 nan 0.000 0.428 359 D N 1.929 122.251 120.400 -0.130 0.000 2.455 359 D HA 0.391 5.031 4.640 -0.000 0.000 0.241 359 D C 1.256 177.543 176.300 -0.022 0.000 1.138 359 D CA 0.834 54.821 54.000 -0.023 0.000 0.877 359 D CB 1.913 42.770 40.800 0.096 0.000 1.187 359 D HN 0.940 nan 8.370 nan 0.000 0.451 360 A N 3.045 125.858 122.820 -0.011 0.000 1.940 360 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 360 A C 1.423 179.010 177.584 0.006 0.000 1.176 360 A CA 1.886 53.917 52.037 -0.010 0.000 0.631 360 A CB -0.239 18.760 19.000 -0.002 0.000 0.814 360 A HN 0.654 nan 8.150 nan 0.000 0.446 361 D N -0.628 119.787 120.400 0.026 0.000 2.349 361 D HA 0.406 5.046 4.640 -0.000 0.000 0.214 361 D C 0.707 177.047 176.300 0.067 0.000 1.063 361 D CA 0.345 54.368 54.000 0.039 0.000 0.847 361 D CB -0.495 40.327 40.800 0.037 0.000 0.933 361 D HN 0.406 nan 8.370 nan 0.000 0.513 362 A N 1.295 124.161 122.820 0.077 0.000 2.540 362 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 362 A C -2.112 175.496 177.584 0.039 0.000 1.061 362 A CA -0.802 51.285 52.037 0.082 0.000 0.758 362 A CB -0.254 18.720 19.000 -0.045 0.000 0.991 362 A HN 0.100 nan 8.150 nan 0.000 0.502 363 P HA 0.177 nan 4.420 nan 0.000 0.268 363 P C 0.917 178.229 177.300 0.021 0.000 1.208 363 P CA 0.592 63.719 63.100 0.045 0.000 0.777 363 P CB 0.661 32.402 31.700 0.069 0.000 0.875 364 A N 2.352 125.186 122.820 0.023 0.000 1.948 364 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 364 A C 2.128 179.725 177.584 0.023 0.000 1.177 364 A CA 2.039 54.087 52.037 0.019 0.000 0.636 364 A CB -1.226 17.785 19.000 0.018 0.000 0.815 364 A HN 0.689 nan 8.150 nan 0.000 0.449 365 E N -0.653 119.562 120.200 0.025 0.000 2.106 365 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 365 E C 1.746 178.360 176.600 0.023 0.000 0.984 365 E CA 1.070 57.486 56.400 0.027 0.000 0.806 365 E CB -0.069 29.650 29.700 0.031 0.000 0.750 365 E HN 0.519 nan 8.360 nan 0.000 0.458 366 I N 1.205 121.778 120.570 0.006 0.000 2.333 366 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 366 I C 2.141 178.302 176.117 0.072 0.000 1.106 366 I CA 1.168 62.450 61.300 -0.029 0.000 1.411 366 I CB -0.812 37.069 38.000 -0.198 0.000 1.082 366 I HN 0.117 nan 8.210 nan 0.000 0.420 367 K N 0.543 120.974 120.400 0.052 0.000 2.032 367 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 367 K C 1.975 178.644 176.600 0.115 0.000 1.048 367 K CA 1.736 58.072 56.287 0.082 0.000 0.927 367 K CB -0.145 32.370 32.500 0.025 0.000 0.712 367 K HN 0.130 nan 8.250 nan 0.000 0.441 368 E N 1.235 121.479 120.200 0.074 0.000 2.150 368 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 368 E C 1.719 178.368 176.600 0.083 0.000 0.985 368 E CA 1.248 57.687 56.400 0.065 0.000 0.814 368 E CB 0.103 29.826 29.700 0.038 0.000 0.752 368 E HN 0.170 nan 8.360 nan 0.000 0.466 369 E N -0.697 119.555 120.200 0.085 0.000 2.107 369 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 369 E C 1.843 178.517 176.600 0.123 0.000 0.982 369 E CA 0.816 57.274 56.400 0.097 0.000 0.809 369 E CB -0.289 29.408 29.700 -0.004 0.000 0.756 369 E HN 0.483 nan 8.360 nan 0.000 0.459 370 Y N 0.885 121.236 120.300 0.086 0.000 2.242 370 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 370 Y C 2.703 178.672 175.900 0.114 0.000 1.137 370 Y CA 1.291 59.450 58.100 0.098 0.000 1.181 370 Y CB -0.036 38.455 38.460 0.052 0.000 0.989 370 Y HN -0.048 nan 8.280 nan 0.000 0.527 371 R N 0.592 121.232 120.500 0.233 0.000 2.070 371 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 371 R C 2.264 178.626 176.300 0.104 0.000 1.137 371 R CA 1.773 57.963 56.100 0.150 0.000 0.945 371 R CB -0.134 30.225 30.300 0.099 0.000 0.845 371 R HN 0.277 nan 8.270 nan 0.000 0.430 372 R N -1.197 119.336 120.500 0.055 0.000 2.075 372 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 372 R C 2.209 178.441 176.300 -0.113 0.000 1.126 372 R CA 1.782 57.850 56.100 -0.054 0.000 0.963 372 R CB -0.434 29.787 30.300 -0.133 0.000 0.858 372 R HN 0.464 nan 8.270 nan 0.000 0.435 373 H N 0.045 119.102 119.070 -0.021 0.000 2.395 373 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 373 H C 1.878 177.174 175.328 -0.053 0.000 1.070 373 H CA 1.099 57.103 56.048 -0.072 0.000 1.356 373 H CB -0.014 29.681 29.762 -0.112 0.000 1.401 373 H HN 0.228 nan 8.280 nan 0.000 0.524 374 N N 0.292 119.113 118.700 0.201 0.000 2.104 374 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 374 N C 1.695 177.307 175.510 0.169 0.000 1.024 374 N CA 1.381 54.607 53.050 0.294 0.000 0.853 374 N CB 0.003 38.685 38.487 0.324 0.000 1.008 374 N HN 0.282 nan 8.380 nan 0.000 0.424 375 I N 1.055 121.675 120.570 0.083 0.000 2.142 375 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 375 I C 2.703 178.788 176.117 -0.053 0.000 1.078 375 I CA 0.967 62.281 61.300 0.023 0.000 1.343 375 I CB -0.297 37.704 38.000 0.002 0.000 1.046 375 I HN 0.111 nan 8.210 nan 0.000 0.405 376 R N 1.030 121.471 120.500 -0.099 0.000 2.103 376 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 376 R C 1.931 178.126 176.300 -0.174 0.000 1.142 376 R CA 2.022 58.038 56.100 -0.139 0.000 0.960 376 R CB -0.111 30.084 30.300 -0.175 0.000 0.858 376 R HN 0.459 nan 8.270 nan 0.000 0.439 377 N N -1.246 117.265 118.700 -0.315 0.000 2.436 377 N HA -0.019 4.721 4.740 -0.000 0.000 0.178 377 N C 0.695 175.870 175.510 -0.558 0.000 1.026 377 N CA 0.928 53.609 53.050 -0.615 0.000 0.880 377 N CB 0.258 37.872 38.487 -1.456 0.000 1.061 377 N HN 0.171 nan 8.380 nan 0.000 0.434 378 F N 0.794 120.782 119.950 0.063 0.000 2.706 378 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 378 F C 1.406 177.258 175.800 0.088 0.000 1.096 378 F CA -0.773 57.307 58.000 0.133 0.000 1.219 378 F CB -0.262 38.852 39.000 0.190 0.000 1.051 378 F HN -0.184 nan 8.300 nan 0.000 0.568 379 S N 0.567 116.302 115.700 0.060 0.000 2.625 379 S HA 0.490 4.960 4.470 -0.000 0.000 0.258 379 S C 1.815 176.045 174.600 -0.616 0.000 1.256 379 S CA -0.049 58.031 58.200 -0.200 0.000 0.983 379 S CB 0.704 63.828 63.200 -0.127 0.000 1.032 379 S HN 0.141 nan 8.310 nan 0.000 0.572 380 A N 0.248 122.463 122.820 -1.008 0.000 1.933 380 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 380 A C 2.016 179.318 177.584 -0.469 0.000 1.175 380 A CA 1.539 52.919 52.037 -1.095 0.000 0.628 380 A CB -1.625 16.852 19.000 -0.872 0.000 0.814 380 A HN 1.167 nan 8.150 nan 0.000 0.444 381 G N -0.627 107.992 108.800 -0.301 0.000 3.042 381 G HA2 0.398 4.358 3.960 -0.000 0.000 0.212 381 G HA3 0.398 4.358 3.960 -0.000 0.000 0.212 381 G C 0.749 175.566 174.900 -0.138 0.000 1.166 381 G CA 0.426 45.420 45.100 -0.175 0.000 0.767 381 G HN 0.737 nan 8.290 nan 0.000 0.546 382 G N 0.203 108.916 108.800 -0.144 0.000 2.484 382 G HA2 0.267 4.227 3.960 -0.000 0.000 0.235 382 G HA3 0.267 4.227 3.960 -0.000 0.000 0.235 382 G C 1.349 176.207 174.900 -0.070 0.000 1.282 382 G CA 0.289 45.329 45.100 -0.099 0.000 0.857 382 G HN 0.598 nan 8.290 nan 0.000 0.571 383 V N 0.196 120.063 119.914 -0.078 0.000 2.759 383 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 383 V C 1.975 177.986 176.094 -0.138 0.000 1.080 383 V CA 1.437 63.675 62.300 -0.103 0.000 1.101 383 V CB -0.857 30.893 31.823 -0.122 0.000 0.698 383 V HN 0.526 nan 8.190 nan 0.000 0.477 384 F N 0.653 120.494 119.950 -0.181 0.000 2.243 384 F HA 0.244 4.771 4.527 -0.000 0.000 0.287 384 F C 2.469 178.354 175.800 0.141 0.000 1.067 384 F CA 1.380 59.316 58.000 -0.107 0.000 1.304 384 F CB -0.482 38.272 39.000 -0.410 0.000 1.087 384 F HN 0.111 nan 8.300 nan 0.000 0.513 385 E N 0.567 120.954 120.200 0.312 0.000 2.085 385 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 385 E C 2.085 178.765 176.600 0.133 0.000 0.994 385 E CA 1.557 58.141 56.400 0.307 0.000 0.801 385 E CB -0.271 29.604 29.700 0.292 0.000 0.743 385 E HN 0.363 nan 8.360 nan 0.000 0.453 386 Q N -0.167 119.657 119.800 0.040 0.000 2.156 386 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 386 Q C 1.519 177.491 176.000 -0.047 0.000 0.995 386 Q CA 1.795 57.582 55.803 -0.025 0.000 0.877 386 Q CB -0.155 28.551 28.738 -0.053 0.000 0.920 386 Q HN 0.390 nan 8.270 nan 0.000 0.416 387 D N -0.129 120.250 120.400 -0.036 0.000 2.234 387 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 387 D C 1.270 177.432 176.300 -0.230 0.000 0.962 387 D CA 0.659 54.587 54.000 -0.119 0.000 0.855 387 D CB -0.131 40.588 40.800 -0.135 0.000 0.951 387 D HN 0.228 nan 8.370 nan 0.000 0.500 388 D N 0.609 120.869 120.400 -0.234 0.000 2.084 388 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 388 D C 2.190 177.885 176.300 -1.007 0.000 0.985 388 D CA 1.280 54.877 54.000 -0.672 0.000 0.826 388 D CB -0.459 39.996 40.800 -0.575 0.000 0.978 388 D HN 0.241 nan 8.370 nan 0.000 0.456 389 G N 0.854 109.358 108.800 -0.493 0.000 2.422 389 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 389 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 389 G C 1.586 176.435 174.900 -0.086 0.000 1.146 389 G CA 1.060 46.070 45.100 -0.151 0.000 0.769 389 G HN 0.259 nan 8.290 nan 0.000 0.547 390 E N 1.210 121.333 120.200 -0.128 0.000 2.058 390 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 390 E C 2.191 178.724 176.600 -0.112 0.000 0.997 390 E CA 1.796 58.141 56.400 -0.091 0.000 0.801 390 E CB -0.538 29.104 29.700 -0.097 0.000 0.746 390 E HN 0.634 nan 8.360 nan 0.000 0.450 391 N N -0.894 117.685 118.700 -0.202 0.000 2.142 391 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 391 N C 1.376 176.832 175.510 -0.091 0.000 1.023 391 N CA 1.098 54.041 53.050 -0.179 0.000 0.852 391 N CB -0.235 38.110 38.487 -0.238 0.000 0.998 391 N HN 0.263 nan 8.380 nan 0.000 0.424 392 W N 1.153 122.339 121.300 -0.190 0.000 2.363 392 W HA -0.004 4.656 4.660 -0.000 0.000 0.296 392 W C 2.096 178.478 176.519 -0.228 0.000 1.212 392 W CA 0.174 57.347 57.345 -0.287 0.000 1.260 392 W CB -1.204 28.160 29.460 -0.160 0.000 1.131 392 W HN -0.101 nan 8.180 nan 0.000 0.530 393 V N 0.355 120.335 119.914 0.111 0.000 2.343 393 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 393 V C 2.156 178.248 176.094 -0.004 0.000 1.051 393 V CA 2.379 64.716 62.300 0.062 0.000 1.036 393 V CB -0.778 31.085 31.823 0.068 0.000 0.654 393 V HN -0.013 nan 8.190 nan 0.000 0.451 394 E N -0.180 119.998 120.200 -0.037 0.000 2.285 394 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 394 E C 1.896 178.440 176.600 -0.093 0.000 0.997 394 E CA 0.734 57.100 56.400 -0.056 0.000 0.845 394 E CB -0.194 29.470 29.700 -0.060 0.000 0.782 394 E HN 0.628 nan 8.360 nan 0.000 0.491 395 I N 0.007 120.477 120.570 -0.167 0.000 2.163 395 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 395 I C 2.348 178.360 176.117 -0.175 0.000 1.081 395 I CA 0.981 62.125 61.300 -0.259 0.000 1.353 395 I CB -0.250 37.390 38.000 -0.600 0.000 1.054 395 I HN 0.128 nan 8.210 nan 0.000 0.407 396 Q N 1.474 121.186 119.800 -0.146 0.000 2.061 396 Q HA -0.274 4.065 4.340 -0.000 0.000 0.204 396 Q C 2.067 178.074 176.000 0.011 0.000 0.984 396 Q CA 1.997 57.794 55.803 -0.011 0.000 0.846 396 Q CB -0.236 28.520 28.738 0.030 0.000 0.902 396 Q HN 0.242 nan 8.270 nan 0.000 0.421 397 K N -0.763 119.635 120.400 -0.003 0.000 2.103 397 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 397 K C 1.822 178.425 176.600 0.005 0.000 1.048 397 K CA 1.880 58.171 56.287 0.006 0.000 0.930 397 K CB -0.963 31.538 32.500 0.001 0.000 0.716 397 K HN 0.293 nan 8.250 nan 0.000 0.444 398 G N 0.332 109.125 108.800 -0.012 0.000 2.422 398 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 398 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 398 G C 1.173 176.081 174.900 0.013 0.000 1.140 398 G CA 0.656 45.752 45.100 -0.008 0.000 0.775 398 G HN 0.316 nan 8.290 nan 0.000 0.545 399 L N 0.188 121.427 121.223 0.027 0.000 2.645 399 L HA 0.207 4.547 4.340 -0.000 0.000 0.235 399 L C 2.557 179.466 176.870 0.065 0.000 1.150 399 L CA -0.154 54.720 54.840 0.057 0.000 0.911 399 L CB -0.000 42.120 42.059 0.102 0.000 1.077 399 L HN 0.170 nan 8.230 nan 0.000 0.438 400 R N 0.090 120.622 120.500 0.054 0.000 2.161 400 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 400 R C 1.264 177.607 176.300 0.073 0.000 1.055 400 R CA 0.423 56.559 56.100 0.061 0.000 0.996 400 R CB -0.073 30.256 30.300 0.048 0.000 0.901 400 R HN 0.311 nan 8.270 nan 0.000 0.456 401 G N -0.417 108.423 108.800 0.066 0.000 2.527 401 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.248 401 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.248 401 G C -0.004 174.963 174.900 0.112 0.000 1.231 401 G CA -0.395 44.757 45.100 0.086 0.000 0.838 401 G HN 0.165 nan 8.290 nan 0.000 0.570 402 Y N 1.278 121.593 120.300 0.025 0.000 2.133 402 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 402 Y C 2.463 178.379 175.900 0.026 0.000 1.134 402 Y CA 1.899 60.016 58.100 0.027 0.000 1.133 402 Y CB 0.177 38.650 38.460 0.022 0.000 0.987 402 Y HN 0.353 nan 8.280 nan 0.000 0.502 403 K N 0.537 120.862 120.400 -0.124 0.000 2.283 403 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 403 K C 2.163 178.679 176.600 -0.141 0.000 1.048 403 K CA 0.913 57.074 56.287 -0.210 0.000 0.948 403 K CB -0.678 31.803 32.500 -0.031 0.000 0.742 403 K HN 0.470 nan 8.250 nan 0.000 0.458 404 A N 1.234 124.012 122.820 -0.070 0.000 2.066 404 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 404 A C 1.748 179.306 177.584 -0.044 0.000 1.157 404 A CA 1.192 53.206 52.037 -0.039 0.000 0.670 404 A CB -0.061 18.936 19.000 -0.004 0.000 0.804 404 A HN 0.207 nan 8.150 nan 0.000 0.453 405 K N -0.065 120.287 120.400 -0.081 0.000 2.353 405 K HA 0.041 4.361 4.320 -0.000 0.000 0.195 405 K C 1.440 177.966 176.600 -0.123 0.000 1.031 405 K CA 0.710 56.958 56.287 -0.064 0.000 1.079 405 K CB 0.309 32.798 32.500 -0.018 0.000 0.857 405 K HN 0.529 nan 8.250 nan 0.000 0.535 406 S N 0.133 115.701 115.700 -0.220 0.000 2.631 406 S HA 0.058 4.528 4.470 -0.000 0.000 0.217 406 S C 0.396 174.918 174.600 -0.130 0.000 0.958 406 S CA -0.158 57.891 58.200 -0.252 0.000 0.920 406 S CB 0.107 63.036 63.200 -0.453 0.000 0.776 406 S HN 0.158 nan 8.310 nan 0.000 0.517 407 Q N 1.270 121.017 119.800 -0.089 0.000 2.340 407 Q HA 0.454 4.794 4.340 -0.000 0.000 0.276 407 Q C -2.971 173.005 176.000 -0.040 0.000 1.048 407 Q CA -2.226 53.544 55.803 -0.055 0.000 0.832 407 Q CB 2.568 31.277 28.738 -0.049 0.000 1.373 407 Q HN 0.160 nan 8.270 nan 0.000 0.409 408 P HA 0.086 nan 4.420 nan 0.000 0.272 408 P C -0.887 176.398 177.300 -0.025 0.000 1.223 408 P CA 0.021 63.100 63.100 -0.036 0.000 0.784 408 P CB 0.762 32.441 31.700 -0.035 0.000 0.923 409 L N 2.039 123.247 121.223 -0.025 0.000 2.312 409 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 409 L C 1.056 177.919 176.870 -0.012 0.000 1.070 409 L CA -0.702 54.135 54.840 -0.005 0.000 0.805 409 L CB 0.362 42.436 42.059 0.024 0.000 1.174 409 L HN 0.389 nan 8.230 nan 0.000 0.434 410 N N 1.740 120.443 118.700 0.005 0.000 2.452 410 N HA 0.303 5.043 4.740 -0.000 0.000 0.266 410 N C -0.126 175.393 175.510 0.016 0.000 1.175 410 N CA 0.140 53.195 53.050 0.008 0.000 0.945 410 N CB 0.822 39.319 38.487 0.018 0.000 1.063 410 N HN 0.724 nan 8.380 nan 0.000 0.472 411 A N 3.437 126.260 122.820 0.006 0.000 2.795 411 A HA 0.160 4.480 4.320 -0.000 0.000 0.282 411 A C 0.409 177.998 177.584 0.007 0.000 0.964 411 A CA -0.425 51.623 52.037 0.018 0.000 1.045 411 A CB 0.151 19.162 19.000 0.018 0.000 1.174 411 A HN 0.812 nan 8.150 nan 0.000 0.493 412 Q N -0.470 119.329 119.800 -0.001 0.000 2.360 412 Q HA 0.224 4.564 4.340 -0.000 0.000 0.202 412 Q C 0.668 176.658 176.000 -0.018 0.000 0.915 412 Q CA -0.038 55.760 55.803 -0.008 0.000 0.943 412 Q CB 0.177 28.910 28.738 -0.007 0.000 1.064 412 Q HN 0.767 nan 8.270 nan 0.000 0.511 413 M N 0.988 120.570 119.600 -0.030 0.000 2.356 413 M HA 0.075 4.555 4.480 -0.000 0.000 0.348 413 M C 0.305 176.584 176.300 -0.035 0.000 1.595 413 M CA 1.123 56.388 55.300 -0.058 0.000 1.095 413 M CB 0.056 32.579 32.600 -0.127 0.000 1.963 413 M HN 0.433 nan 8.290 nan 0.000 0.459 414 G N 4.514 113.303 108.800 -0.019 0.000 2.225 414 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 414 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 414 G C -0.604 174.291 174.900 -0.008 0.000 1.060 414 G CA -0.222 44.878 45.100 -0.000 0.000 0.833 414 G HN 0.688 nan 8.290 nan 0.000 0.498 415 L N 0.514 121.730 121.223 -0.012 0.000 2.361 415 L HA 0.562 4.901 4.340 -0.000 0.000 0.278 415 L C 1.544 178.408 176.870 -0.010 0.000 1.113 415 L CA 1.593 56.425 54.840 -0.013 0.000 0.849 415 L CB 0.741 42.793 42.059 -0.012 0.000 1.155 415 L HN 1.517 nan 8.230 nan 0.000 0.452 416 G N 4.018 112.811 108.800 -0.012 0.000 2.198 416 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 416 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 416 G C 0.864 175.765 174.900 0.001 0.000 1.025 416 G CA 0.497 45.593 45.100 -0.007 0.000 0.769 416 G HN 0.637 nan 8.290 nan 0.000 0.507 417 R N 0.165 120.667 120.500 0.003 0.000 2.700 417 R HA 0.347 4.687 4.340 -0.000 0.000 0.377 417 R C 0.427 176.743 176.300 0.026 0.000 1.130 417 R CA 0.637 56.745 56.100 0.014 0.000 1.055 417 R CB 0.418 30.724 30.300 0.011 0.000 1.387 417 R HN 0.531 nan 8.270 nan 0.000 0.580 418 S N -0.120 115.595 115.700 0.024 0.000 2.570 418 S HA 0.571 5.041 4.470 -0.000 0.000 0.286 418 S C -0.691 173.941 174.600 0.052 0.000 1.099 418 S CA -0.865 57.357 58.200 0.036 0.000 0.913 418 S CB 2.379 65.585 63.200 0.009 0.000 1.085 418 S HN 0.279 nan 8.310 nan 0.000 0.480 419 Q N -0.653 119.198 119.800 0.086 0.000 2.565 419 Q HA 0.631 4.971 4.340 -0.000 0.000 0.294 419 Q C -0.436 175.647 176.000 0.137 0.000 1.005 419 Q CA -0.903 54.959 55.803 0.098 0.000 0.771 419 Q CB 0.945 29.743 28.738 0.101 0.000 1.486 419 Q HN 0.653 nan 8.270 nan 0.000 0.422 420 T N -3.498 111.133 114.554 0.128 0.000 3.069 420 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 420 T C 0.933 175.727 174.700 0.157 0.000 1.053 420 T CA 0.267 62.459 62.100 0.153 0.000 0.964 420 T CB 0.124 69.067 68.868 0.124 0.000 1.005 420 T HN 0.727 nan 8.240 nan 0.000 0.532 421 G N 0.824 109.710 108.800 0.144 0.000 3.782 421 G HA2 0.242 4.202 3.960 -0.000 0.000 0.288 421 G HA3 0.242 4.202 3.960 -0.000 0.000 0.288 421 G C -0.432 174.550 174.900 0.137 0.000 1.300 421 G CA -0.548 44.622 45.100 0.116 0.000 1.261 421 G HN 0.614 nan 8.290 nan 0.000 0.591 422 H N 1.410 120.548 119.070 0.114 0.000 2.620 422 H HA 0.317 4.873 4.556 -0.000 0.000 0.313 422 H C -0.866 174.503 175.328 0.069 0.000 1.075 422 H CA -1.425 54.700 56.048 0.128 0.000 1.397 422 H CB 2.109 32.011 29.762 0.233 0.000 1.446 422 H HN 0.031 nan 8.280 nan 0.000 0.493 423 P HA -0.098 nan 4.420 nan 0.000 0.223 423 P C 0.276 177.485 177.300 -0.151 0.000 1.151 423 P CA 0.978 63.979 63.100 -0.165 0.000 0.787 423 P CB 0.711 32.283 31.700 -0.214 0.000 0.788 424 D N -1.311 118.998 120.400 -0.151 0.000 2.379 424 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 424 D C 0.204 176.143 176.300 -0.601 0.000 1.006 424 D CA 0.596 54.318 54.000 -0.463 0.000 0.893 424 D CB 0.205 40.525 40.800 -0.800 0.000 1.019 424 D HN 0.198 nan 8.370 nan 0.000 0.503 425 F N 1.205 121.399 119.950 0.408 0.000 2.547 425 F HA 0.381 4.908 4.527 -0.000 0.000 0.316 425 F C -2.146 173.782 175.800 0.214 0.000 1.121 425 F CA -2.269 55.868 58.000 0.227 0.000 0.911 425 F CB 2.261 41.471 39.000 0.351 0.000 1.179 425 F HN -0.295 nan 8.300 nan 0.000 0.443 426 P HA 0.452 nan 4.420 nan 0.000 0.276 426 P C 0.258 177.762 177.300 0.341 0.000 1.252 426 P CA 0.150 63.371 63.100 0.203 0.000 0.802 426 P CB 1.358 33.080 31.700 0.036 0.000 1.035 427 G N 1.135 110.133 108.800 0.329 0.000 2.681 427 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 427 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 427 G C -0.422 174.701 174.900 0.372 0.000 1.353 427 G CA -0.516 44.849 45.100 0.441 0.000 0.872 427 G HN 0.765 nan 8.290 nan 0.000 0.557 428 N N -0.064 118.810 118.700 0.290 0.000 2.399 428 N HA 0.443 5.183 4.740 -0.000 0.000 0.259 428 N C -0.160 175.441 175.510 0.153 0.000 1.160 428 N CA 0.210 53.346 53.050 0.144 0.000 0.946 428 N CB 0.653 39.147 38.487 0.011 0.000 1.156 428 N HN 0.744 nan 8.380 nan 0.000 0.489 429 V N 1.818 121.827 119.914 0.159 0.000 2.604 429 V HA 0.860 4.979 4.120 -0.000 0.000 0.305 429 V C 0.831 176.939 176.094 0.023 0.000 1.043 429 V CA -0.652 61.711 62.300 0.105 0.000 0.888 429 V CB 1.496 33.402 31.823 0.139 0.000 0.995 429 V HN 0.701 nan 8.190 nan 0.000 0.429 430 G N 1.524 110.288 108.800 -0.060 0.000 3.135 430 G HA2 0.501 4.460 3.960 -0.000 0.000 0.278 430 G HA3 0.501 4.460 3.960 -0.000 0.000 0.278 430 G C -1.668 173.193 174.900 -0.066 0.000 1.302 430 G CA -0.689 44.395 45.100 -0.027 0.000 0.880 430 G HN 0.408 nan 8.290 nan 0.000 0.574 431 Y N -0.227 119.986 120.300 -0.144 0.000 2.457 431 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 431 Y C 1.639 177.370 175.900 -0.281 0.000 1.240 431 Y CA 0.160 58.156 58.100 -0.173 0.000 1.437 431 Y CB 1.613 40.030 38.460 -0.073 0.000 1.328 431 Y HN 0.226 nan 8.280 nan 0.000 0.588 432 V N 5.540 124.855 119.914 -0.998 0.000 2.515 432 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 432 V C -0.035 175.579 176.094 -0.801 0.000 1.058 432 V CA 1.387 63.088 62.300 -0.999 0.000 1.064 432 V CB -0.660 30.463 31.823 -1.167 0.000 0.675 432 V HN 0.661 nan 8.190 nan 0.000 0.461 433 Y N 1.149 121.041 120.300 -0.680 0.000 2.724 433 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 433 Y C 0.325 176.131 175.900 -0.157 0.000 1.276 433 Y CA -0.172 57.761 58.100 -0.277 0.000 1.597 433 Y CB -0.232 38.160 38.460 -0.114 0.000 1.584 433 Y HN 0.276 nan 8.280 nan 0.000 0.478 434 A N 0.905 123.701 122.820 -0.039 0.000 2.588 434 A HA 0.757 5.077 4.320 -0.000 0.000 0.290 434 A C -0.181 177.377 177.584 -0.042 0.000 1.136 434 A CA -0.868 51.145 52.037 -0.040 0.000 0.681 434 A CB 1.307 20.294 19.000 -0.022 0.000 1.282 434 A HN 0.465 nan 8.150 nan 0.000 0.421 435 E N -0.566 119.615 120.200 -0.033 0.000 2.812 435 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 435 E C 0.509 177.098 176.600 -0.019 0.000 0.986 435 E CA -0.073 56.322 56.400 -0.009 0.000 1.119 435 E CB 0.898 30.607 29.700 0.016 0.000 1.046 435 E HN 0.666 nan 8.360 nan 0.000 0.474 436 E N 1.274 121.447 120.200 -0.046 0.000 2.051 436 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 436 E C 1.855 178.397 176.600 -0.097 0.000 0.991 436 E CA 1.683 58.043 56.400 -0.067 0.000 0.799 436 E CB -0.027 29.627 29.700 -0.076 0.000 0.748 436 E HN 0.273 nan 8.360 nan 0.000 0.449 437 A N 0.417 123.168 122.820 -0.116 0.000 2.015 437 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 437 A C 2.339 179.854 177.584 -0.114 0.000 1.163 437 A CA 1.690 53.635 52.037 -0.153 0.000 0.646 437 A CB -0.727 18.182 19.000 -0.152 0.000 0.806 437 A HN 0.370 nan 8.150 nan 0.000 0.448 438 A N 0.021 122.805 122.820 -0.060 0.000 1.897 438 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 438 A C 2.213 179.806 177.584 0.015 0.000 1.181 438 A CA 1.285 53.295 52.037 -0.045 0.000 0.620 438 A CB -0.429 18.603 19.000 0.053 0.000 0.821 438 A HN 0.514 nan 8.150 nan 0.000 0.443 439 R N -0.789 119.743 120.500 0.053 0.000 2.120 439 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 439 R C 2.261 178.591 176.300 0.049 0.000 1.123 439 R CA 1.110 57.263 56.100 0.089 0.000 0.975 439 R CB -0.516 29.799 30.300 0.026 0.000 0.866 439 R HN 0.538 nan 8.270 nan 0.000 0.446 440 G N 0.499 109.265 108.800 -0.056 0.000 2.421 440 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 440 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 440 G C 1.367 176.185 174.900 -0.137 0.000 1.143 440 G CA 0.121 45.156 45.100 -0.108 0.000 0.784 440 G HN 0.161 nan 8.290 nan 0.000 0.541 441 M N -0.826 118.673 119.600 -0.168 0.000 2.156 441 M HA 0.061 4.541 4.480 -0.000 0.000 0.264 441 M C 2.220 178.445 176.300 -0.125 0.000 1.067 441 M CA 1.201 56.378 55.300 -0.205 0.000 1.131 441 M CB -0.024 32.430 32.600 -0.244 0.000 1.368 441 M HN 0.394 nan 8.290 nan 0.000 0.416 442 Y N -1.671 118.644 120.300 0.024 0.000 2.337 442 Y HA -0.221 4.329 4.550 -0.000 0.000 0.293 442 Y C 2.409 178.379 175.900 0.116 0.000 1.123 442 Y CA 1.306 59.430 58.100 0.040 0.000 1.201 442 Y CB -0.389 38.024 38.460 -0.078 0.000 1.011 442 Y HN 0.410 nan 8.280 nan 0.000 0.545 443 H N -0.965 118.171 119.070 0.110 0.000 2.321 443 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 443 H C 2.138 177.434 175.328 -0.053 0.000 1.087 443 H CA 2.327 58.390 56.048 0.025 0.000 1.319 443 H CB -0.207 29.541 29.762 -0.024 0.000 1.379 443 H HN 0.328 nan 8.280 nan 0.000 0.501 444 H N -1.329 117.610 119.070 -0.217 0.000 2.423 444 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 444 H C 1.999 177.056 175.328 -0.452 0.000 1.075 444 H CA 1.585 57.337 56.048 -0.494 0.000 1.342 444 H CB -0.433 28.822 29.762 -0.844 0.000 1.395 444 H HN 0.574 nan 8.280 nan 0.000 0.530 445 W N 0.525 121.592 121.300 -0.389 0.000 2.354 445 W HA -0.249 4.411 4.660 -0.000 0.000 0.315 445 W C 2.371 178.776 176.519 -0.189 0.000 1.206 445 W CA 1.924 59.212 57.345 -0.096 0.000 1.290 445 W CB -0.346 29.218 29.460 0.174 0.000 1.152 445 W HN 0.218 nan 8.180 nan 0.000 0.489 446 M N 1.255 120.827 119.600 -0.047 0.000 2.080 446 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 446 M C 1.939 177.962 176.300 -0.462 0.000 1.068 446 M CA 2.037 57.156 55.300 -0.302 0.000 1.109 446 M CB -0.982 31.559 32.600 -0.099 0.000 1.342 446 M HN 0.139 nan 8.290 nan 0.000 0.405 447 R N -0.365 119.842 120.500 -0.488 0.000 2.083 447 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 447 R C 2.305 178.308 176.300 -0.494 0.000 1.137 447 R CA 1.927 57.742 56.100 -0.474 0.000 0.951 447 R CB -0.406 29.611 30.300 -0.472 0.000 0.851 447 R HN 0.482 nan 8.270 nan 0.000 0.434 448 M N -0.280 118.940 119.600 -0.633 0.000 2.358 448 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 448 M C 1.988 177.994 176.300 -0.491 0.000 1.064 448 M CA 1.162 56.128 55.300 -0.558 0.000 1.093 448 M CB 0.019 32.313 32.600 -0.511 0.000 1.401 448 M HN 0.181 nan 8.290 nan 0.000 0.440 449 M N -0.952 118.294 119.600 -0.590 0.000 2.357 449 M HA -0.022 4.458 4.480 -0.000 0.000 0.266 449 M C 2.262 178.324 176.300 -0.397 0.000 1.095 449 M CA 1.336 56.293 55.300 -0.572 0.000 1.156 449 M CB -0.622 31.429 32.600 -0.915 0.000 1.365 449 M HN 0.279 nan 8.290 nan 0.000 0.447 450 S N -0.828 114.653 115.700 -0.364 0.000 2.524 450 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 450 S C 0.392 174.872 174.600 -0.200 0.000 0.987 450 S CA -0.199 57.855 58.200 -0.245 0.000 0.909 450 S CB -0.039 63.030 63.200 -0.218 0.000 0.781 450 S HN 0.420 nan 8.310 nan 0.000 0.521 451 E N 2.036 122.094 120.200 -0.237 0.000 2.145 451 E HA 0.318 4.668 4.350 -0.000 0.000 0.270 451 E C -2.293 174.169 176.600 -0.230 0.000 0.906 451 E CA -2.297 53.984 56.400 -0.199 0.000 0.761 451 E CB 1.854 31.443 29.700 -0.185 0.000 1.116 451 E HN 0.161 nan 8.360 nan 0.000 0.408 452 P HA -0.018 nan 4.420 nan 0.000 0.234 452 P C 0.227 177.417 177.300 -0.184 0.000 1.175 452 P CA 0.308 63.304 63.100 -0.174 0.000 0.801 452 P CB 0.564 32.199 31.700 -0.108 0.000 0.891 453 S N -1.193 114.421 115.700 -0.143 0.000 2.451 453 S HA 0.259 4.729 4.470 -0.000 0.000 0.301 453 S C 0.185 174.758 174.600 -0.046 0.000 1.116 453 S CA -0.718 57.441 58.200 -0.068 0.000 1.093 453 S CB 0.225 63.423 63.200 -0.003 0.000 1.017 453 S HN 0.039 nan 8.310 nan 0.000 0.482 454 W N 3.265 124.586 121.300 0.036 0.000 2.611 454 W HA 0.016 4.675 4.660 -0.000 0.000 0.251 454 W C 2.254 178.794 176.519 0.035 0.000 1.265 454 W CA 0.446 57.825 57.345 0.056 0.000 1.295 454 W CB 0.039 29.536 29.460 0.062 0.000 1.129 454 W HN 0.908 nan 8.180 nan 0.000 0.630 455 A N -0.238 122.721 122.820 0.233 0.000 2.015 455 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 455 A C 1.956 179.606 177.584 0.109 0.000 1.163 455 A CA 2.174 54.294 52.037 0.139 0.000 0.646 455 A CB -1.033 18.020 19.000 0.089 0.000 0.806 455 A HN 0.303 nan 8.150 nan 0.000 0.448 456 T N -3.157 111.457 114.554 0.100 0.000 3.039 456 T HA 0.199 4.548 4.350 -0.000 0.000 0.250 456 T C 1.800 176.579 174.700 0.131 0.000 1.052 456 T CA 0.680 62.827 62.100 0.079 0.000 1.125 456 T CB -0.350 68.536 68.868 0.030 0.000 0.908 456 T HN 0.204 nan 8.240 nan 0.000 0.473 457 L N 1.348 122.677 121.223 0.176 0.000 2.156 457 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 457 L C 1.551 178.753 176.870 0.553 0.000 1.095 457 L CA 0.580 55.605 54.840 0.310 0.000 0.770 457 L CB -0.430 41.673 42.059 0.074 0.000 0.914 457 L HN 0.434 nan 8.230 nan 0.000 0.439 458 K N 0.955 121.577 120.400 0.370 0.000 2.397 458 K HA 0.130 4.450 4.320 -0.000 0.000 0.265 458 K C -2.303 174.064 176.600 -0.387 0.000 0.982 458 K CA -1.309 54.940 56.287 -0.063 0.000 0.931 458 K CB -0.458 32.016 32.500 -0.043 0.000 0.943 458 K HN -0.161 nan 8.250 nan 0.000 0.501 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.696 63.100 -0.674 0.000 0.800 459 P CB 0.000 31.300 31.700 -0.667 0.000 0.726