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 2xsh_1_C DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX 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 PTCSFLPAMN 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 0.000 175.328 175.510 -0.304 0.000 1.280 18 N CA 0.000 52.920 53.050 -0.217 0.000 0.885 18 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 19 W N 2.410 123.706 121.300 -0.006 0.000 2.226 19 W HA 0.275 4.939 4.660 0.008 0.000 0.379 19 W C 0.677 177.176 176.519 -0.034 0.000 0.923 19 W CA -0.505 56.831 57.345 -0.015 0.000 1.524 19 W CB 0.418 29.870 29.460 -0.014 0.000 1.552 19 W HN 0.407 nan 8.180 nan 0.000 0.337 20 T N -0.098 114.548 114.554 0.154 0.000 2.868 20 T HA 0.151 4.506 4.350 0.009 0.000 0.292 20 T C -1.579 173.175 174.700 0.090 0.000 1.028 20 T CA -1.421 60.730 62.100 0.084 0.000 1.059 20 T CB 1.444 70.332 68.868 0.032 0.000 0.991 20 T HN 0.019 nan 8.240 nan 0.000 0.531 21 P HA -0.132 nan 4.420 nan 0.000 0.216 21 P C 1.344 178.650 177.300 0.011 0.000 1.154 21 P CA 1.205 64.300 63.100 -0.009 0.000 0.865 21 P CB 0.034 31.717 31.700 -0.030 0.000 0.789 22 E N -0.266 119.948 120.200 0.023 0.000 2.033 22 E HA -0.204 4.151 4.350 0.009 0.000 0.199 22 E C 2.187 178.825 176.600 0.063 0.000 1.011 22 E CA 1.899 58.317 56.400 0.030 0.000 0.815 22 E CB -1.341 28.372 29.700 0.022 0.000 0.755 22 E HN 0.157 nan 8.360 nan 0.000 0.451 23 A N 0.418 123.300 122.820 0.104 0.000 1.902 23 A HA -0.176 4.150 4.320 0.009 0.000 0.217 23 A C 2.307 180.048 177.584 0.263 0.000 1.181 23 A CA 1.438 53.590 52.037 0.191 0.000 0.623 23 A CB -0.726 18.403 19.000 0.215 0.000 0.818 23 A HN 0.215 nan 8.150 nan 0.000 0.443 24 I N -0.839 119.851 120.570 0.201 0.000 2.226 24 I HA -0.269 3.906 4.170 0.009 0.000 0.245 24 I C 2.695 178.821 176.117 0.016 0.000 1.100 24 I CA 1.272 62.601 61.300 0.049 0.000 1.374 24 I CB -0.318 37.623 38.000 -0.099 0.000 1.057 24 I HN 0.278 nan 8.210 nan 0.000 0.413 25 R N 0.522 121.028 120.500 0.010 0.000 2.139 25 R HA -0.144 4.201 4.340 0.009 0.000 0.243 25 R C 2.179 178.506 176.300 0.046 0.000 1.145 25 R CA 1.430 57.537 56.100 0.011 0.000 0.976 25 R CB -0.689 29.614 30.300 0.006 0.000 0.866 25 R HN 0.460 nan 8.270 nan 0.000 0.449 26 G N 0.224 109.065 108.800 0.068 0.000 2.848 26 G HA2 -0.075 3.890 3.960 0.009 0.000 0.208 26 G HA3 -0.075 3.890 3.960 0.009 0.000 0.208 26 G C 1.232 176.172 174.900 0.067 0.000 1.152 26 G CA -0.046 45.094 45.100 0.068 0.000 0.789 26 G HN 0.154 nan 8.290 nan 0.000 0.531 27 L N -0.172 121.097 121.223 0.077 0.000 2.446 27 L HA 0.225 4.570 4.340 0.009 0.000 0.219 27 L C 0.086 176.944 176.870 -0.020 0.000 1.116 27 L CA 0.137 55.002 54.840 0.042 0.000 0.844 27 L CB 0.325 42.426 42.059 0.070 0.000 0.970 27 L HN -0.058 nan 8.230 nan 0.000 0.457 28 V N -0.800 119.129 119.914 0.024 0.000 2.760 28 V HA 0.369 4.495 4.120 0.009 0.000 0.309 28 V C -1.273 174.841 176.094 0.034 0.000 1.077 28 V CA -0.731 61.572 62.300 0.005 0.000 0.910 28 V CB 2.623 34.500 31.823 0.090 0.000 1.008 28 V HN -0.074 nan 8.190 nan 0.000 0.424 29 D N 2.988 123.393 120.400 0.008 0.000 2.330 29 D HA 0.219 4.864 4.640 0.009 0.000 0.249 29 D C 0.829 177.128 176.300 -0.002 0.000 1.306 29 D CA -0.316 53.692 54.000 0.013 0.000 0.956 29 D CB 1.920 42.719 40.800 -0.002 0.000 1.261 29 D HN 0.734 nan 8.370 nan 0.000 0.544 30 Q N 1.688 121.489 119.800 0.000 0.000 2.291 30 Q HA -0.106 4.239 4.340 0.009 0.000 0.205 30 Q C 0.635 176.603 176.000 -0.052 0.000 0.970 30 Q CA 0.880 56.659 55.803 -0.039 0.000 0.876 30 Q CB 0.284 28.956 28.738 -0.111 0.000 0.935 30 Q HN 0.219 nan 8.270 nan 0.000 0.455 31 E N 2.077 122.249 120.200 -0.045 0.000 2.028 31 E HA -0.110 4.245 4.350 0.009 0.000 0.191 31 E C 1.631 178.215 176.600 -0.026 0.000 0.988 31 E CA 1.326 57.703 56.400 -0.037 0.000 0.799 31 E CB -0.058 29.625 29.700 -0.028 0.000 0.755 31 E HN 0.484 nan 8.360 nan 0.000 0.447 32 K N -0.549 119.839 120.400 -0.020 0.000 2.400 32 K HA 0.125 4.450 4.320 0.009 0.000 0.194 32 K C 0.565 177.153 176.600 -0.020 0.000 1.033 32 K CA 0.501 56.778 56.287 -0.018 0.000 1.021 32 K CB 0.476 32.967 32.500 -0.014 0.000 0.808 32 K HN 0.235 nan 8.250 nan 0.000 0.505 33 G N 2.185 110.971 108.800 -0.024 0.000 2.353 33 G HA2 -0.239 3.726 3.960 0.009 0.000 0.294 33 G HA3 -0.239 3.726 3.960 0.009 0.000 0.294 33 G C -0.451 174.428 174.900 -0.036 0.000 1.077 33 G CA -0.089 44.996 45.100 -0.025 0.000 1.098 33 G HN 0.132 nan 8.290 nan 0.000 0.511 34 L N -0.547 120.648 121.223 -0.046 0.000 2.386 34 L HA 0.764 5.109 4.340 0.009 0.000 0.271 34 L C 0.280 177.085 176.870 -0.107 0.000 0.993 34 L CA -1.100 53.703 54.840 -0.062 0.000 0.819 34 L CB 2.131 44.165 42.059 -0.043 0.000 1.294 34 L HN 0.111 nan 8.230 nan 0.000 0.414 35 L N 1.985 123.120 121.223 -0.146 0.000 2.362 35 L HA 0.442 4.788 4.340 0.009 0.000 0.275 35 L C -0.576 176.186 176.870 -0.180 0.000 0.998 35 L CA -0.577 54.115 54.840 -0.247 0.000 0.820 35 L CB 2.200 44.022 42.059 -0.396 0.000 1.270 35 L HN 0.529 nan 8.230 nan 0.000 0.415 36 D N 4.822 125.104 120.400 -0.196 0.000 2.317 36 D HA 0.155 4.800 4.640 0.009 0.000 0.252 36 D C -1.781 174.408 176.300 -0.184 0.000 1.174 36 D CA -1.540 52.381 54.000 -0.132 0.000 0.866 36 D CB 2.025 42.780 40.800 -0.074 0.000 1.127 36 D HN 0.239 nan 8.370 nan 0.000 0.467 37 P HA 0.015 nan 4.420 nan 0.000 0.237 37 P C 1.075 178.386 177.300 0.018 0.000 1.178 37 P CA 0.350 63.485 63.100 0.058 0.000 0.766 37 P CB 0.300 32.072 31.700 0.120 0.000 0.876 38 R N 0.495 120.973 120.500 -0.036 0.000 2.159 38 R HA -0.096 4.249 4.340 0.009 0.000 0.237 38 R C 2.385 178.608 176.300 -0.128 0.000 1.131 38 R CA 1.367 57.464 56.100 -0.005 0.000 0.982 38 R CB -1.092 29.266 30.300 0.096 0.000 0.868 38 R HN 0.343 nan 8.270 nan 0.000 0.453 39 I N -2.306 118.046 120.570 -0.363 0.000 2.423 39 I HA -0.281 3.895 4.170 0.009 0.000 0.254 39 I C 1.104 176.845 176.117 -0.627 0.000 1.151 39 I CA 1.592 62.528 61.300 -0.607 0.000 1.421 39 I CB -0.430 36.905 38.000 -1.108 0.000 1.079 39 I HN 0.061 nan 8.210 nan 0.000 0.431 40 Y N 0.908 120.992 120.300 -0.361 0.000 2.511 40 Y HA 0.402 4.957 4.550 0.008 0.000 0.279 40 Y C 2.317 178.128 175.900 -0.148 0.000 1.157 40 Y CA 0.274 58.151 58.100 -0.372 0.000 1.300 40 Y CB 0.131 38.337 38.460 -0.422 0.000 1.052 40 Y HN 0.279 nan 8.280 nan 0.000 0.529 41 A N -1.073 121.780 122.820 0.056 0.000 2.141 41 A HA 0.096 4.421 4.320 0.009 0.000 0.196 41 A C -0.234 177.403 177.584 0.089 0.000 1.502 41 A CA -0.219 51.868 52.037 0.084 0.000 1.075 41 A CB -0.037 19.024 19.000 0.101 0.000 1.217 41 A HN 0.197 nan 8.150 nan 0.000 0.477 42 D N 0.029 120.486 120.400 0.096 0.000 2.401 42 D HA 0.266 4.911 4.640 0.009 0.000 0.254 42 D C 1.135 177.541 176.300 0.177 0.000 1.192 42 D CA 0.096 54.191 54.000 0.158 0.000 0.885 42 D CB 1.019 41.941 40.800 0.204 0.000 1.147 42 D HN 0.228 nan 8.370 nan 0.000 0.478 43 Q N 2.075 121.985 119.800 0.183 0.000 2.084 43 Q HA -0.148 4.198 4.340 0.009 0.000 0.202 43 Q C 1.619 177.771 176.000 0.253 0.000 0.978 43 Q CA 1.599 57.520 55.803 0.198 0.000 0.844 43 Q CB -0.140 28.686 28.738 0.146 0.000 0.898 43 Q HN 0.503 nan 8.270 nan 0.000 0.426 44 S N -0.066 115.794 115.700 0.267 0.000 2.368 44 S HA -0.098 4.377 4.470 0.009 0.000 0.225 44 S C 1.768 176.471 174.600 0.172 0.000 1.030 44 S CA 1.245 59.617 58.200 0.287 0.000 0.999 44 S CB -0.344 63.150 63.200 0.489 0.000 0.844 44 S HN 0.396 nan 8.310 nan 0.000 0.459 45 L N -0.235 121.015 121.223 0.045 0.000 2.083 45 L HA -0.148 4.197 4.340 0.009 0.000 0.209 45 L C 2.329 179.254 176.870 0.090 0.000 1.083 45 L CA 1.526 56.284 54.840 -0.137 0.000 0.752 45 L CB -0.582 41.335 42.059 -0.237 0.000 0.899 45 L HN 0.352 nan 8.230 nan 0.000 0.433 46 Y N 1.291 121.649 120.300 0.097 0.000 2.128 46 Y HA -0.309 4.247 4.550 0.010 0.000 0.284 46 Y C 2.462 178.447 175.900 0.142 0.000 1.154 46 Y CA 1.969 60.170 58.100 0.169 0.000 1.149 46 Y CB -0.167 38.382 38.460 0.148 0.000 0.976 46 Y HN 0.175 nan 8.280 nan 0.000 0.505 47 E N -0.429 119.823 120.200 0.088 0.000 2.077 47 E HA -0.207 4.148 4.350 0.009 0.000 0.193 47 E C 2.093 178.657 176.600 -0.060 0.000 0.989 47 E CA 1.235 57.631 56.400 -0.006 0.000 0.800 47 E CB -0.241 29.520 29.700 0.101 0.000 0.746 47 E HN 0.311 nan 8.360 nan 0.000 0.452 48 L N 1.305 122.509 121.223 -0.032 0.000 2.042 48 L HA -0.203 4.143 4.340 0.009 0.000 0.210 48 L C 2.110 178.919 176.870 -0.102 0.000 1.076 48 L CA 1.758 56.552 54.840 -0.076 0.000 0.749 48 L CB -1.102 40.889 42.059 -0.112 0.000 0.893 48 L HN 0.212 nan 8.230 nan 0.000 0.432 49 E N -0.449 119.712 120.200 -0.065 0.000 2.130 49 E HA -0.237 4.118 4.350 0.009 0.000 0.196 49 E C 2.368 178.994 176.600 0.044 0.000 0.998 49 E CA 0.891 57.306 56.400 0.024 0.000 0.806 49 E CB -0.115 29.762 29.700 0.296 0.000 0.738 49 E HN 0.434 nan 8.360 nan 0.000 0.459 50 L N 0.587 121.766 121.223 -0.073 0.000 2.093 50 L HA -0.188 4.157 4.340 0.009 0.000 0.208 50 L C 2.629 179.511 176.870 0.020 0.000 1.085 50 L CA 1.179 56.002 54.840 -0.029 0.000 0.755 50 L CB -0.308 41.626 42.059 -0.208 0.000 0.904 50 L HN 0.222 nan 8.230 nan 0.000 0.435 51 E N -0.112 120.066 120.200 -0.035 0.000 2.030 51 E HA -0.144 4.212 4.350 0.009 0.000 0.189 51 E C 2.296 178.870 176.600 -0.045 0.000 0.974 51 E CA 0.468 56.846 56.400 -0.037 0.000 0.807 51 E CB 0.244 29.911 29.700 -0.056 0.000 0.771 51 E HN 0.218 nan 8.360 nan 0.000 0.451 52 R N 0.125 120.566 120.500 -0.097 0.000 2.161 52 R HA 0.038 4.383 4.340 0.009 0.000 0.213 52 R C 2.041 178.241 176.300 -0.166 0.000 1.055 52 R CA 0.476 56.478 56.100 -0.164 0.000 0.996 52 R CB 0.115 30.269 30.300 -0.245 0.000 0.901 52 R HN 0.198 nan 8.270 nan 0.000 0.456 53 V N -0.913 118.915 119.914 -0.144 0.000 2.784 53 V HA 0.026 4.152 4.120 0.009 0.000 0.231 53 V C 1.708 177.680 176.094 -0.204 0.000 1.128 53 V CA 0.747 62.924 62.300 -0.204 0.000 1.178 53 V CB -0.451 31.173 31.823 -0.332 0.000 0.943 53 V HN -0.014 nan 8.190 nan 0.000 0.500 54 F N 1.759 121.669 119.950 -0.067 0.000 2.325 54 F HA 0.091 4.624 4.527 0.011 0.000 0.299 54 F C 2.321 178.165 175.800 0.073 0.000 1.090 54 F CA 1.265 59.232 58.000 -0.055 0.000 1.392 54 F CB -0.720 38.199 39.000 -0.134 0.000 1.053 54 F HN 0.259 nan 8.300 nan 0.000 0.521 55 G N 0.340 109.273 108.800 0.221 0.000 2.509 55 G HA2 -0.155 3.810 3.960 0.009 0.000 0.218 55 G HA3 -0.155 3.810 3.960 0.009 0.000 0.218 55 G C 1.334 176.389 174.900 0.259 0.000 1.124 55 G CA 0.552 45.794 45.100 0.238 0.000 0.776 55 G HN 0.474 nan 8.290 nan 0.000 0.547 56 R N -1.090 119.525 120.500 0.191 0.000 2.518 56 R HA 0.334 4.679 4.340 0.009 0.000 0.419 56 R C -0.504 175.950 176.300 0.257 0.000 0.902 56 R CA -0.275 55.966 56.100 0.234 0.000 1.146 56 R CB 0.039 30.546 30.300 0.346 0.000 1.652 56 R HN 0.062 nan 8.270 nan 0.000 0.555 57 S N 0.600 116.381 115.700 0.134 0.000 2.651 57 S HA 0.386 4.862 4.470 0.009 0.000 0.291 57 S C -1.003 173.496 174.600 -0.169 0.000 1.141 57 S CA -0.632 57.654 58.200 0.145 0.000 1.027 57 S CB 0.708 64.044 63.200 0.227 0.000 1.043 57 S HN 0.248 nan 8.310 nan 0.000 0.530 58 W N 2.197 123.310 121.300 -0.311 0.000 2.356 58 W HA 0.453 5.119 4.660 0.009 0.000 0.311 58 W C -0.520 176.085 176.519 0.144 0.000 1.328 58 W CA -0.312 56.903 57.345 -0.216 0.000 1.251 58 W CB 0.016 29.145 29.460 -0.551 0.000 1.280 58 W HN 0.255 nan 8.180 nan 0.000 0.524 59 L N 5.026 126.456 121.223 0.346 0.000 2.329 59 L HA 0.409 4.754 4.340 0.009 0.000 0.279 59 L C -0.205 176.760 176.870 0.158 0.000 1.014 59 L CA -1.485 53.503 54.840 0.247 0.000 0.814 59 L CB 1.096 43.213 42.059 0.096 0.000 1.257 59 L HN 0.170 nan 8.230 nan 0.000 0.424 60 L N 3.380 124.593 121.223 -0.017 0.000 2.410 60 L HA 0.136 4.481 4.340 0.009 0.000 0.273 60 L C 0.462 177.235 176.870 -0.162 0.000 1.144 60 L CA 0.730 55.358 54.840 -0.354 0.000 0.863 60 L CB 0.555 42.429 42.059 -0.308 0.000 1.140 60 L HN 0.582 nan 8.230 nan 0.000 0.463 61 L N 4.534 125.659 121.223 -0.164 0.000 2.575 61 L HA 0.489 4.835 4.340 0.009 0.000 0.228 61 L C 1.042 177.881 176.870 -0.052 0.000 1.075 61 L CA 0.434 55.226 54.840 -0.080 0.000 0.867 61 L CB -0.146 41.860 42.059 -0.088 0.000 1.097 61 L HN 0.892 nan 8.230 nan 0.000 0.485 62 G N -1.480 107.297 108.800 -0.039 0.000 2.347 62 G HA2 -0.002 3.964 3.960 0.009 0.000 0.224 62 G HA3 -0.002 3.964 3.960 0.009 0.000 0.224 62 G C -1.739 173.229 174.900 0.113 0.000 1.318 62 G CA -0.682 44.420 45.100 0.003 0.000 1.016 62 G HN 0.005 nan 8.290 nan 0.000 0.469 63 H N 0.606 119.712 119.070 0.060 0.000 2.679 63 H HA 0.469 5.031 4.556 0.009 0.000 0.367 63 H C 1.090 176.363 175.328 -0.092 0.000 1.162 63 H CA -0.068 55.933 56.048 -0.079 0.000 1.181 63 H CB 2.201 31.802 29.762 -0.269 0.000 1.693 63 H HN 0.639 nan 8.280 nan 0.000 0.538 64 E N 1.050 121.025 120.200 -0.376 0.000 2.160 64 E HA -0.157 4.199 4.350 0.009 0.000 0.195 64 E C 1.640 178.240 176.600 -0.001 0.000 0.991 64 E CA 1.615 57.921 56.400 -0.156 0.000 0.810 64 E CB 0.199 29.774 29.700 -0.209 0.000 0.742 64 E HN 0.575 nan 8.360 nan 0.000 0.466 65 S N -0.278 115.521 115.700 0.165 0.000 2.555 65 S HA -0.092 4.383 4.470 0.009 0.000 0.230 65 S C 1.389 175.944 174.600 -0.074 0.000 0.978 65 S CA 0.559 58.787 58.200 0.046 0.000 0.934 65 S CB -0.378 62.835 63.200 0.021 0.000 0.766 65 S HN 0.372 nan 8.310 nan 0.000 0.533 66 H N 1.042 120.117 119.070 0.008 0.000 2.462 66 H HA 0.149 4.711 4.556 0.010 0.000 0.292 66 H C 0.876 176.167 175.328 -0.062 0.000 1.049 66 H CA 1.107 57.111 56.048 -0.073 0.000 1.334 66 H CB 0.293 29.972 29.762 -0.139 0.000 1.404 66 H HN 0.485 nan 8.280 nan 0.000 0.544 67 V N -1.262 118.696 119.914 0.072 0.000 2.361 67 V HA 0.244 4.369 4.120 0.009 0.000 0.252 67 V C -2.314 173.795 176.094 0.026 0.000 0.986 67 V CA -1.425 60.898 62.300 0.039 0.000 1.033 67 V CB 1.424 33.280 31.823 0.056 0.000 1.282 67 V HN 0.056 nan 8.190 nan 0.000 0.514 68 P HA 0.108 nan 4.420 nan 0.000 0.222 68 P C 0.288 177.595 177.300 0.012 0.000 1.153 68 P CA 1.164 64.269 63.100 0.009 0.000 0.798 68 P CB 0.709 32.409 31.700 0.000 0.000 0.796 69 E N -0.541 119.668 120.200 0.016 0.000 2.263 69 E HA 0.265 4.620 4.350 0.009 0.000 0.264 69 E C -0.228 176.394 176.600 0.037 0.000 0.923 69 E CA -0.680 55.732 56.400 0.020 0.000 0.802 69 E CB 0.751 30.458 29.700 0.011 0.000 1.228 69 E HN -0.200 nan 8.360 nan 0.000 0.417 70 T N 0.873 115.451 114.554 0.039 0.000 2.871 70 T HA 0.269 4.625 4.350 0.009 0.000 0.296 70 T C 1.154 175.897 174.700 0.072 0.000 0.998 70 T CA 1.393 63.527 62.100 0.056 0.000 1.162 70 T CB 0.050 68.945 68.868 0.044 0.000 0.947 70 T HN 0.740 nan 8.240 nan 0.000 0.536 71 G N 3.652 112.520 108.800 0.113 0.000 2.225 71 G HA2 -0.226 3.740 3.960 0.009 0.000 0.254 71 G HA3 -0.226 3.740 3.960 0.009 0.000 0.254 71 G C -0.060 174.979 174.900 0.232 0.000 0.988 71 G CA -0.194 45.001 45.100 0.157 0.000 0.625 71 G HN 0.692 nan 8.290 nan 0.000 0.527 72 D N 1.022 121.504 120.400 0.136 0.000 2.493 72 D HA 0.498 5.144 4.640 0.009 0.000 0.240 72 D C 0.520 176.925 176.300 0.174 0.000 1.142 72 D CA 0.814 54.852 54.000 0.064 0.000 0.872 72 D CB 0.174 40.975 40.800 0.003 0.000 1.173 72 D HN 0.558 nan 8.370 nan 0.000 0.467 73 F N 0.471 120.480 119.950 0.097 0.000 2.613 73 F HA 0.701 5.233 4.527 0.008 0.000 0.314 73 F C -1.632 174.190 175.800 0.037 0.000 1.075 73 F CA -1.513 56.542 58.000 0.092 0.000 0.945 73 F CB 1.132 40.257 39.000 0.208 0.000 1.310 73 F HN 0.111 nan 8.300 nan 0.000 0.467 74 L N 2.549 123.904 121.223 0.220 0.000 2.439 74 L HA 0.853 5.198 4.340 0.009 0.000 0.270 74 L C -0.971 175.976 176.870 0.128 0.000 0.972 74 L CA -0.668 54.237 54.840 0.109 0.000 0.836 74 L CB 1.717 43.766 42.059 -0.016 0.000 1.255 74 L HN 1.051 nan 8.230 nan 0.000 0.404 75 A N 3.480 126.400 122.820 0.165 0.000 2.309 75 A HA 0.699 5.024 4.320 0.009 0.000 0.290 75 A C 0.026 177.665 177.584 0.092 0.000 1.206 75 A CA 0.300 52.368 52.037 0.051 0.000 0.850 75 A CB 0.584 19.627 19.000 0.073 0.000 1.118 75 A HN 0.796 nan 8.150 nan 0.000 0.523 76 T N 1.127 115.623 114.554 -0.096 0.000 2.598 76 T HA 0.674 5.029 4.350 0.009 0.000 0.289 76 T C -1.633 172.717 174.700 -0.584 0.000 1.056 76 T CA -0.322 61.695 62.100 -0.138 0.000 1.088 76 T CB 0.502 69.368 68.868 -0.003 0.000 1.519 76 T HN 0.470 nan 8.240 nan 0.000 0.488 77 Y N 0.197 120.167 120.300 -0.551 0.000 2.545 77 Y HA 0.689 5.244 4.550 0.008 0.000 0.348 77 Y C -0.051 175.708 175.900 -0.235 0.000 1.002 77 Y CA -0.899 56.906 58.100 -0.491 0.000 1.039 77 Y CB 2.222 40.133 38.460 -0.915 0.000 1.271 77 Y HN 0.413 nan 8.280 nan 0.000 0.467 78 M N 2.921 122.545 119.600 0.040 0.000 2.065 78 M HA 0.411 4.897 4.480 0.009 0.000 0.308 78 M C 0.515 176.879 176.300 0.106 0.000 0.939 78 M CA 0.006 55.353 55.300 0.079 0.000 0.890 78 M CB 0.811 33.433 32.600 0.036 0.000 1.383 78 M HN 1.014 nan 8.290 nan 0.000 0.381 79 G N 2.064 110.827 108.800 -0.062 0.000 2.559 79 G HA2 -0.249 3.717 3.960 0.009 0.000 0.282 79 G HA3 -0.249 3.717 3.960 0.009 0.000 0.282 79 G C 0.323 175.098 174.900 -0.208 0.000 1.177 79 G CA 0.192 45.066 45.100 -0.376 0.000 0.960 79 G HN 0.667 nan 8.290 nan 0.000 0.540 80 E N 1.429 121.569 120.200 -0.101 0.000 2.548 80 E HA 0.171 4.526 4.350 0.009 0.000 0.206 80 E C -0.649 176.049 176.600 0.163 0.000 1.005 80 E CA -0.188 56.209 56.400 -0.004 0.000 0.951 80 E CB 0.476 30.168 29.700 -0.015 0.000 1.035 80 E HN 0.435 nan 8.360 nan 0.000 0.470 81 D N 3.375 123.878 120.400 0.172 0.000 2.313 81 D HA 0.141 4.786 4.640 0.009 0.000 0.239 81 D C -2.310 174.035 176.300 0.074 0.000 1.142 81 D CA -1.540 52.550 54.000 0.150 0.000 0.847 81 D CB 1.568 42.485 40.800 0.196 0.000 1.082 81 D HN -0.003 nan 8.370 nan 0.000 0.480 82 P HA 0.064 nan 4.420 nan 0.000 0.280 82 P C -0.329 176.782 177.300 -0.316 0.000 1.244 82 P CA -0.399 62.324 63.100 -0.629 0.000 0.784 82 P CB 1.296 32.672 31.700 -0.539 0.000 0.913 83 V N 1.119 120.807 119.914 -0.376 0.000 3.040 83 V HA 0.658 4.783 4.120 0.009 0.000 0.312 83 V C -0.650 175.210 176.094 -0.390 0.000 1.115 83 V CA -1.125 61.005 62.300 -0.282 0.000 0.998 83 V CB 2.115 33.809 31.823 -0.215 0.000 1.042 83 V HN 0.213 nan 8.190 nan 0.000 0.433 84 V N 3.571 123.134 119.914 -0.585 0.000 2.398 84 V HA 0.503 4.628 4.120 0.009 0.000 0.286 84 V C 0.036 175.788 176.094 -0.570 0.000 1.026 84 V CA -0.341 61.569 62.300 -0.650 0.000 0.868 84 V CB 1.401 32.570 31.823 -1.090 0.000 0.982 84 V HN 1.032 nan 8.190 nan 0.000 0.443 85 M N 6.583 126.023 119.600 -0.266 0.000 2.088 85 M HA 0.705 5.190 4.480 0.009 0.000 0.346 85 M C -1.312 174.979 176.300 -0.016 0.000 1.111 85 M CA -0.337 54.874 55.300 -0.148 0.000 1.017 85 M CB 1.271 33.821 32.600 -0.084 0.000 1.568 85 M HN 0.603 nan 8.290 nan 0.000 0.445 86 V N 5.517 125.446 119.914 0.024 0.000 2.709 86 V HA 0.606 4.731 4.120 0.009 0.000 0.308 86 V C -0.993 175.192 176.094 0.152 0.000 1.062 86 V CA -0.839 61.564 62.300 0.171 0.000 0.901 86 V CB 2.034 34.056 31.823 0.331 0.000 1.003 86 V HN 0.995 nan 8.190 nan 0.000 0.425 87 R N 4.954 125.541 120.500 0.144 0.000 2.449 87 R HA 0.349 4.694 4.340 0.009 0.000 0.296 87 R C 0.004 176.377 176.300 0.123 0.000 1.047 87 R CA 0.266 56.431 56.100 0.107 0.000 1.018 87 R CB 0.424 30.773 30.300 0.080 0.000 0.962 87 R HN 0.802 nan 8.270 nan 0.000 0.428 88 Q N 3.182 123.043 119.800 0.101 0.000 2.256 88 Q HA 0.083 4.428 4.340 0.009 0.000 0.232 88 Q C 0.608 176.650 176.000 0.070 0.000 0.965 88 Q CA -0.315 55.547 55.803 0.098 0.000 0.908 88 Q CB 0.860 29.652 28.738 0.090 0.000 1.209 88 Q HN 0.639 nan 8.270 nan 0.000 0.489 89 K N 0.967 121.405 120.400 0.064 0.000 2.127 89 K HA -0.210 4.115 4.320 0.009 0.000 0.208 89 K C 0.573 177.194 176.600 0.035 0.000 1.047 89 K CA 1.979 58.292 56.287 0.045 0.000 0.927 89 K CB 0.126 32.650 32.500 0.040 0.000 0.716 89 K HN 0.624 nan 8.250 nan 0.000 0.450 90 D N -0.181 120.241 120.400 0.036 0.000 2.370 90 D HA -0.016 4.629 4.640 0.009 0.000 0.230 90 D C -0.220 176.095 176.300 0.025 0.000 1.143 90 D CA 0.090 54.106 54.000 0.027 0.000 0.834 90 D CB 0.175 40.990 40.800 0.025 0.000 0.944 90 D HN 0.151 nan 8.370 nan 0.000 0.504 91 K N -0.843 119.574 120.400 0.029 0.000 3.529 91 K HA -0.211 4.114 4.320 0.009 0.000 0.313 91 K C 0.505 177.120 176.600 0.025 0.000 1.316 91 K CA 1.151 57.453 56.287 0.024 0.000 0.988 91 K CB -2.382 30.125 32.500 0.012 0.000 1.252 91 K HN 0.548 nan 8.250 nan 0.000 0.438 92 S N 0.668 116.387 115.700 0.033 0.000 2.608 92 S HA 0.557 5.033 4.470 0.009 0.000 0.261 92 S C 0.425 175.054 174.600 0.049 0.000 1.314 92 S CA -0.702 57.519 58.200 0.036 0.000 0.992 92 S CB 1.124 64.349 63.200 0.041 0.000 0.935 92 S HN 0.242 nan 8.310 nan 0.000 0.564 93 I N 1.231 121.829 120.570 0.048 0.000 2.436 93 I HA 0.436 4.611 4.170 0.009 0.000 0.289 93 I C -0.198 175.958 176.117 0.064 0.000 1.010 93 I CA -0.805 60.527 61.300 0.054 0.000 1.098 93 I CB 1.840 39.859 38.000 0.033 0.000 1.266 93 I HN 0.518 nan 8.210 nan 0.000 0.434 94 K N 5.444 125.895 120.400 0.085 0.000 2.203 94 K HA 0.736 5.061 4.320 0.009 0.000 0.251 94 K C -1.086 175.532 176.600 0.030 0.000 0.944 94 K CA -0.837 55.513 56.287 0.105 0.000 0.829 94 K CB 3.053 35.676 32.500 0.204 0.000 1.125 94 K HN 0.262 nan 8.250 nan 0.000 0.430 95 V N 3.695 123.607 119.914 -0.003 0.000 2.483 95 V HA 0.497 4.622 4.120 0.009 0.000 0.297 95 V C -0.968 175.100 176.094 -0.044 0.000 1.027 95 V CA -0.900 61.303 62.300 -0.161 0.000 0.855 95 V CB 0.810 32.509 31.823 -0.207 0.000 0.995 95 V HN 0.713 nan 8.190 nan 0.000 0.424 96 F N 3.278 123.197 119.950 -0.052 0.000 2.603 96 F HA 0.826 5.358 4.527 0.008 0.000 0.317 96 F C -0.833 175.000 175.800 0.055 0.000 1.066 96 F CA -1.796 56.222 58.000 0.029 0.000 0.941 96 F CB 1.166 40.158 39.000 -0.014 0.000 1.291 96 F HN 0.326 nan 8.300 nan 0.000 0.472 97 L N 2.899 124.384 121.223 0.437 0.000 2.578 97 L HA 0.111 4.456 4.340 0.009 0.000 0.279 97 L C 0.419 177.375 176.870 0.142 0.000 1.227 97 L CA 0.455 55.462 54.840 0.278 0.000 0.900 97 L CB -0.355 41.800 42.059 0.162 0.000 1.144 97 L HN 0.775 nan 8.230 nan 0.000 0.496 98 N N 5.280 123.968 118.700 -0.020 0.000 3.178 98 N HA 0.101 4.847 4.740 0.009 0.000 0.300 98 N C -1.040 174.448 175.510 -0.037 0.000 1.242 98 N CA 0.219 53.219 53.050 -0.083 0.000 1.192 98 N CB -0.298 38.073 38.487 -0.193 0.000 1.463 98 N HN 0.694 nan 8.380 nan 0.000 0.539 99 Q N 1.383 121.182 119.800 -0.002 0.000 2.313 99 Q HA 0.149 4.494 4.340 0.009 0.000 0.255 99 Q C -1.499 174.516 176.000 0.026 0.000 0.944 99 Q CA -0.634 55.177 55.803 0.012 0.000 0.881 99 Q CB 0.982 29.728 28.738 0.014 0.000 1.375 99 Q HN 0.372 nan 8.270 nan 0.000 0.422 100 C N 4.425 123.760 119.300 0.058 0.000 2.585 100 C HA 0.339 4.805 4.460 0.009 0.000 0.406 100 C C 1.411 176.486 174.990 0.141 0.000 1.312 100 C CA -0.133 58.969 59.018 0.139 0.000 1.924 100 C CB -0.169 27.688 27.740 0.194 0.000 2.578 100 C HN 0.954 nan 8.230 nan 0.000 0.580 101 R N 2.409 123.073 120.500 0.274 0.000 2.323 101 R HA -0.038 4.307 4.340 0.009 0.000 0.198 101 R C 1.784 178.195 176.300 0.185 0.000 0.988 101 R CA 0.378 56.676 56.100 0.330 0.000 1.041 101 R CB -0.335 30.336 30.300 0.617 0.000 0.926 101 R HN 0.857 nan 8.270 nan 0.000 0.476 102 H N 0.227 119.103 119.070 -0.323 0.000 2.287 102 H HA 0.048 4.610 4.556 0.009 0.000 0.309 102 H C 0.891 176.003 175.328 -0.361 0.000 1.059 102 H CA 1.061 56.678 56.048 -0.717 0.000 1.357 102 H CB 0.555 29.320 29.762 -1.662 0.000 1.409 102 H HN -0.067 nan 8.280 nan 0.000 0.515 103 R N -0.838 119.383 120.500 -0.464 0.000 2.592 103 R HA 0.181 4.527 4.340 0.009 0.000 0.439 103 R C 0.313 176.588 176.300 -0.042 0.000 0.995 103 R CA 0.623 56.529 56.100 -0.324 0.000 1.141 103 R CB 0.542 30.559 30.300 -0.472 0.000 1.495 103 R HN 0.649 nan 8.270 nan 0.000 0.579 104 G N 0.600 109.400 108.800 0.000 0.000 2.176 104 G HA2 -0.332 3.634 3.960 0.009 0.000 0.253 104 G HA3 -0.332 3.634 3.960 0.009 0.000 0.253 104 G C 0.102 175.047 174.900 0.075 0.000 0.979 104 G CA 0.361 45.487 45.100 0.044 0.000 0.641 104 G HN 0.281 nan 8.290 nan 0.000 0.530 105 M N 1.193 120.870 119.600 0.128 0.000 2.252 105 M HA 0.450 4.936 4.480 0.009 0.000 0.333 105 M C 0.893 177.242 176.300 0.082 0.000 1.111 105 M CA -0.615 54.762 55.300 0.128 0.000 1.140 105 M CB 0.345 33.076 32.600 0.218 0.000 1.538 105 M HN 0.301 nan 8.290 nan 0.000 0.448 106 R N 4.133 124.662 120.500 0.050 0.000 2.421 106 R HA 0.127 4.472 4.340 0.009 0.000 0.305 106 R C 0.494 176.813 176.300 0.032 0.000 1.039 106 R CA 0.088 56.200 56.100 0.019 0.000 1.003 106 R CB -0.014 30.291 30.300 0.008 0.000 0.959 106 R HN 0.942 nan 8.270 nan 0.000 0.427 107 I N 2.839 123.407 120.570 -0.003 0.000 2.406 107 I HA -0.116 4.059 4.170 0.009 0.000 0.249 107 I C 0.876 177.002 176.117 0.014 0.000 1.122 107 I CA 0.541 61.853 61.300 0.020 0.000 1.431 107 I CB 0.257 38.191 38.000 -0.110 0.000 1.087 107 I HN 0.521 nan 8.210 nan 0.000 0.424 108 C N 1.844 121.081 119.300 -0.104 0.000 2.293 108 C HA 0.375 4.841 4.460 0.009 0.000 0.323 108 C C 1.511 176.478 174.990 -0.039 0.000 1.240 108 C CA -0.619 58.325 59.018 -0.123 0.000 1.497 108 C CB -0.001 27.474 27.740 -0.441 0.000 2.171 108 C HN 0.362 nan 8.230 nan 0.000 0.465 109 R N 2.632 123.156 120.500 0.040 0.000 2.312 109 R HA 0.133 4.479 4.340 0.009 0.000 0.205 109 R C 0.914 177.272 176.300 0.098 0.000 0.904 109 R CA 0.206 56.344 56.100 0.062 0.000 1.052 109 R CB 0.310 30.649 30.300 0.066 0.000 1.014 109 R HN 0.791 nan 8.270 nan 0.000 0.503 110 S N -0.566 115.229 115.700 0.158 0.000 2.718 110 S HA 0.230 4.706 4.470 0.009 0.000 0.300 110 S C 0.274 175.021 174.600 0.246 0.000 1.117 110 S CA -0.945 57.378 58.200 0.205 0.000 1.002 110 S CB 1.888 65.245 63.200 0.263 0.000 1.092 110 S HN -0.145 nan 8.310 nan 0.000 0.542 111 D N 0.988 121.485 120.400 0.162 0.000 2.144 111 D HA 0.296 4.942 4.640 0.009 0.000 0.200 111 D C 0.782 177.154 176.300 0.121 0.000 0.978 111 D CA 1.728 55.791 54.000 0.105 0.000 0.833 111 D CB -0.138 40.663 40.800 0.002 0.000 0.961 111 D HN 0.823 nan 8.370 nan 0.000 0.470 112 A N -1.665 121.187 122.820 0.053 0.000 2.544 112 A HA 0.649 4.975 4.320 0.009 0.000 0.291 112 A C -0.168 177.013 177.584 -0.671 0.000 1.055 112 A CA -0.020 51.828 52.037 -0.315 0.000 0.651 112 A CB 1.179 20.046 19.000 -0.222 0.000 1.296 112 A HN 0.363 nan 8.150 nan 0.000 0.431 113 G N -0.085 108.009 108.800 -1.176 0.000 2.339 113 G HA2 0.360 4.325 3.960 0.009 0.000 0.275 113 G HA3 0.360 4.325 3.960 0.009 0.000 0.275 113 G C -1.627 172.809 174.900 -0.773 0.000 1.323 113 G CA -0.087 44.540 45.100 -0.788 0.000 0.927 113 G HN 1.248 nan 8.290 nan 0.000 0.486 114 N N 0.387 118.975 118.700 -0.187 0.000 2.314 114 N HA 0.664 5.409 4.740 0.009 0.000 0.294 114 N C -0.490 175.177 175.510 0.263 0.000 1.029 114 N CA 0.224 53.308 53.050 0.056 0.000 0.845 114 N CB 1.953 40.448 38.487 0.012 0.000 1.321 114 N HN 1.174 nan 8.380 nan 0.000 0.481 115 A N 2.865 125.847 122.820 0.270 0.000 2.374 115 A HA 0.450 4.775 4.320 0.009 0.000 0.317 115 A C 0.454 177.974 177.584 -0.107 0.000 1.094 115 A CA -0.573 51.450 52.037 -0.023 0.000 0.765 115 A CB 1.342 20.026 19.000 -0.528 0.000 1.268 115 A HN 0.691 nan 8.150 nan 0.000 0.438 116 K N 0.244 120.563 120.400 -0.136 0.000 2.323 116 K HA 0.428 4.753 4.320 0.009 0.000 0.197 116 K C 0.478 176.990 176.600 -0.146 0.000 1.043 116 K CA 1.249 57.478 56.287 -0.097 0.000 0.997 116 K CB 0.506 32.974 32.500 -0.053 0.000 0.807 116 K HN 0.975 nan 8.250 nan 0.000 0.497 117 A N 0.345 122.988 122.820 -0.295 0.000 2.544 117 A HA 0.643 4.969 4.320 0.009 0.000 0.291 117 A C -1.744 175.527 177.584 -0.522 0.000 1.055 117 A CA -0.836 51.045 52.037 -0.260 0.000 0.651 117 A CB 0.467 19.420 19.000 -0.078 0.000 1.296 117 A HN 0.016 nan 8.150 nan 0.000 0.431 118 F N 0.299 120.324 119.950 0.125 0.000 2.532 118 F HA 0.722 5.254 4.527 0.008 0.000 0.321 118 F C 0.457 176.396 175.800 0.232 0.000 1.089 118 F CA -0.292 57.794 58.000 0.144 0.000 0.926 118 F CB 2.954 42.038 39.000 0.141 0.000 1.168 118 F HN 0.416 nan 8.300 nan 0.000 0.459 119 T N 1.320 116.091 114.554 0.362 0.000 2.881 119 T HA 0.203 4.559 4.350 0.009 0.000 0.290 119 T C -1.035 173.856 174.700 0.317 0.000 1.000 119 T CA -0.567 61.715 62.100 0.303 0.000 0.978 119 T CB 1.409 70.379 68.868 0.169 0.000 0.997 119 T HN 0.813 nan 8.240 nan 0.000 0.443 120 C N 3.807 123.335 119.300 0.379 0.000 2.629 120 C HA 0.258 4.723 4.460 0.009 0.000 0.410 120 C C 2.183 177.313 174.990 0.234 0.000 1.339 120 C CA 0.170 59.383 59.018 0.324 0.000 1.810 120 C CB -0.925 27.049 27.740 0.391 0.000 2.549 120 C HN 1.063 nan 8.230 nan 0.000 0.589 121 S N 4.122 119.930 115.700 0.179 0.000 2.515 121 S HA -0.131 4.344 4.470 0.009 0.000 0.231 121 S C 1.431 176.111 174.600 0.133 0.000 0.987 121 S CA 0.920 59.196 58.200 0.126 0.000 0.936 121 S CB -0.435 62.809 63.200 0.072 0.000 0.766 121 S HN 0.954 nan 8.310 nan 0.000 0.528 122 Y N 1.477 121.764 120.300 -0.023 0.000 2.177 122 Y HA 0.011 4.569 4.550 0.013 0.000 0.291 122 Y C 1.633 177.296 175.900 -0.394 0.000 1.117 122 Y CA 1.044 59.017 58.100 -0.212 0.000 1.114 122 Y CB 0.312 38.655 38.460 -0.194 0.000 1.017 122 Y HN 0.408 nan 8.280 nan 0.000 0.505 123 H N -1.582 117.590 119.070 0.170 0.000 2.916 123 H HA 0.297 4.859 4.556 0.010 0.000 0.262 123 H C 0.962 176.396 175.328 0.176 0.000 1.178 123 H CA 0.390 56.486 56.048 0.081 0.000 1.090 123 H CB 1.058 30.753 29.762 -0.112 0.000 1.657 123 H HN 0.476 nan 8.280 nan 0.000 0.601 124 G N 0.103 109.068 108.800 0.276 0.000 2.179 124 G HA2 -0.298 3.667 3.960 0.009 0.000 0.260 124 G HA3 -0.298 3.667 3.960 0.009 0.000 0.260 124 G C -0.241 174.830 174.900 0.284 0.000 0.977 124 G CA -0.216 45.031 45.100 0.244 0.000 0.641 124 G HN 0.235 nan 8.290 nan 0.000 0.533 125 W N 1.063 122.380 121.300 0.030 0.000 2.435 125 W HA 0.474 5.141 4.660 0.012 0.000 0.337 125 W C 0.660 177.033 176.519 -0.243 0.000 1.300 125 W CA 0.220 57.493 57.345 -0.119 0.000 1.298 125 W CB 0.001 29.430 29.460 -0.052 0.000 1.217 125 W HN 0.759 nan 8.180 nan 0.000 0.565 126 A N 5.309 127.969 122.820 -0.267 0.000 2.330 126 A HA 0.793 5.119 4.320 0.009 0.000 0.327 126 A C -1.799 175.490 177.584 -0.492 0.000 1.155 126 A CA -0.590 51.303 52.037 -0.239 0.000 0.803 126 A CB 0.693 19.633 19.000 -0.101 0.000 1.208 126 A HN 0.473 nan 8.150 nan 0.000 0.477 127 Y N 1.081 121.447 120.300 0.111 0.000 2.446 127 Y HA 0.429 4.984 4.550 0.009 0.000 0.345 127 Y C 0.338 176.297 175.900 0.098 0.000 0.984 127 Y CA -0.970 57.182 58.100 0.086 0.000 1.058 127 Y CB 1.642 40.162 38.460 0.101 0.000 1.220 127 Y HN 0.870 nan 8.280 nan 0.000 0.455 128 D N 1.281 121.793 120.400 0.188 0.000 2.414 128 D HA 0.040 4.685 4.640 0.009 0.000 0.251 128 D C 1.008 177.468 176.300 0.265 0.000 1.252 128 D CA -0.409 53.679 54.000 0.147 0.000 0.999 128 D CB 0.596 41.441 40.800 0.075 0.000 1.093 128 D HN 0.627 nan 8.370 nan 0.000 0.515 129 I N -4.148 116.558 120.570 0.228 0.000 3.444 129 I HA 0.181 4.356 4.170 0.009 0.000 0.287 129 I C 1.379 177.745 176.117 0.414 0.000 1.302 129 I CA 0.479 62.020 61.300 0.402 0.000 1.368 129 I CB -0.352 37.794 38.000 0.242 0.000 1.048 129 I HN 0.310 nan 8.210 nan 0.000 0.487 130 A N 1.130 124.094 122.820 0.240 0.000 2.308 130 A HA 0.539 4.865 4.320 0.009 0.000 0.217 130 A C 1.904 179.475 177.584 -0.021 0.000 1.216 130 A CA 0.438 52.582 52.037 0.178 0.000 0.864 130 A CB -0.444 18.619 19.000 0.105 0.000 0.902 130 A HN 0.754 nan 8.150 nan 0.000 0.499 131 G N -0.328 108.274 108.800 -0.329 0.000 2.176 131 G HA2 -0.286 3.679 3.960 0.009 0.000 0.253 131 G HA3 -0.286 3.679 3.960 0.009 0.000 0.253 131 G C 0.329 175.042 174.900 -0.311 0.000 0.979 131 G CA 0.491 44.964 45.100 -1.046 0.000 0.641 131 G HN 0.690 nan 8.290 nan 0.000 0.530 132 K N 0.534 120.897 120.400 -0.061 0.000 2.368 132 K HA 0.456 4.782 4.320 0.009 0.000 0.282 132 K C 0.241 176.908 176.600 0.112 0.000 1.035 132 K CA -0.828 55.474 56.287 0.025 0.000 0.973 132 K CB 0.393 32.893 32.500 -0.000 0.000 0.957 132 K HN 0.203 nan 8.250 nan 0.000 0.474 133 L N 7.041 128.315 121.223 0.084 0.000 2.407 133 L HA 0.039 4.385 4.340 0.009 0.000 0.282 133 L C 0.446 177.192 176.870 -0.207 0.000 1.110 133 L CA 0.369 55.140 54.840 -0.115 0.000 0.863 133 L CB 0.901 42.912 42.059 -0.080 0.000 1.207 133 L HN 0.591 nan 8.230 nan 0.000 0.454 134 V N 1.529 121.300 119.914 -0.239 0.000 3.621 134 V HA 0.409 4.535 4.120 0.009 0.000 0.263 134 V C 0.547 176.511 176.094 -0.217 0.000 1.272 134 V CA 0.004 62.196 62.300 -0.181 0.000 1.080 134 V CB -0.266 31.494 31.823 -0.106 0.000 0.816 134 V HN 0.832 nan 8.190 nan 0.000 0.451 135 N N 0.047 118.571 118.700 -0.294 0.000 2.425 135 N HA 0.420 5.165 4.740 0.009 0.000 0.289 135 N C -2.030 173.249 175.510 -0.386 0.000 1.074 135 N CA -0.085 52.799 53.050 -0.276 0.000 0.905 135 N CB 3.013 41.389 38.487 -0.184 0.000 1.586 135 N HN 0.058 nan 8.380 nan 0.000 0.490 136 V N 4.561 124.229 119.914 -0.411 0.000 2.378 136 V HA 0.418 4.544 4.120 0.009 0.000 0.288 136 V C -2.135 173.827 176.094 -0.220 0.000 1.016 136 V CA -1.667 60.318 62.300 -0.525 0.000 0.840 136 V CB 1.601 32.932 31.823 -0.820 0.000 0.994 136 V HN 0.568 nan 8.190 nan 0.000 0.431 137 P HA 0.251 nan 4.420 nan 0.000 0.268 137 P C 0.107 177.438 177.300 0.053 0.000 1.204 137 P CA 0.194 63.232 63.100 -0.104 0.000 0.768 137 P CB -0.001 31.700 31.700 0.003 0.000 0.842 138 F N -0.541 119.430 119.950 0.034 0.000 3.006 138 F HA -0.279 4.253 4.527 0.008 0.000 0.289 138 F C 1.769 177.626 175.800 0.094 0.000 0.772 138 F CA 1.020 59.047 58.000 0.046 0.000 1.162 138 F CB -1.890 37.131 39.000 0.035 0.000 1.382 138 F HN 0.396 nan 8.300 nan 0.000 0.406 139 E N 1.296 121.610 120.200 0.191 0.000 2.086 139 E HA -0.331 4.025 4.350 0.009 0.000 0.200 139 E C 2.397 179.149 176.600 0.253 0.000 1.012 139 E CA 2.373 58.917 56.400 0.241 0.000 0.812 139 E CB -0.038 29.672 29.700 0.017 0.000 0.743 139 E HN 0.629 nan 8.360 nan 0.000 0.453 140 K N 0.590 121.077 120.400 0.144 0.000 2.097 140 K HA -0.153 4.173 4.320 0.009 0.000 0.205 140 K C 1.803 178.466 176.600 0.106 0.000 1.050 140 K CA 1.739 58.093 56.287 0.112 0.000 0.938 140 K CB -0.642 31.898 32.500 0.067 0.000 0.718 140 K HN 0.183 nan 8.250 nan 0.000 0.442 141 E N -0.563 119.713 120.200 0.127 0.000 2.285 141 E HA 0.168 4.523 4.350 0.009 0.000 0.194 141 E C 1.731 178.332 176.600 0.002 0.000 0.997 141 E CA 1.152 57.601 56.400 0.081 0.000 0.845 141 E CB 0.321 30.102 29.700 0.134 0.000 0.782 141 E HN 0.588 nan 8.360 nan 0.000 0.491 142 A N -1.285 121.531 122.820 -0.006 0.000 2.456 142 A HA 0.369 4.694 4.320 0.009 0.000 0.237 142 A C 0.088 177.337 177.584 -0.559 0.000 1.217 142 A CA -0.212 51.665 52.037 -0.267 0.000 0.962 142 A CB 0.446 19.254 19.000 -0.320 0.000 1.079 142 A HN 0.095 nan 8.150 nan 0.000 0.536 154 D N 5.620 125.653 120.400 -0.612 0.000 2.542 154 D HA 0.347 4.993 4.640 0.009 0.000 0.252 154 D C 0.418 176.326 176.300 -0.653 0.000 1.222 154 D CA -0.403 53.284 54.000 -0.521 0.000 0.895 154 D CB 1.771 42.456 40.800 -0.193 0.000 1.207 154 D HN 0.634 nan 8.370 nan 0.000 0.558 155 K N 1.991 121.930 120.400 -0.768 0.000 2.152 155 K HA -0.138 4.188 4.320 0.009 0.000 0.206 155 K C 1.666 178.130 176.600 -0.227 0.000 1.048 155 K CA 1.267 57.230 56.287 -0.540 0.000 0.933 155 K CB 0.048 32.279 32.500 -0.448 0.000 0.721 155 K HN 0.455 nan 8.250 nan 0.000 0.447 156 A N 1.313 124.012 122.820 -0.202 0.000 2.125 156 A HA -0.168 4.157 4.320 0.009 0.000 0.219 156 A C 1.556 179.069 177.584 -0.119 0.000 1.156 156 A CA 1.308 53.269 52.037 -0.127 0.000 0.671 156 A CB -0.174 18.758 19.000 -0.115 0.000 0.794 156 A HN 0.306 nan 8.150 nan 0.000 0.459 157 E N -2.719 117.390 120.200 -0.152 0.000 2.474 157 E HA 0.003 4.358 4.350 0.009 0.000 0.195 157 E C 0.114 176.442 176.600 -0.454 0.000 1.039 157 E CA -0.065 56.166 56.400 -0.282 0.000 0.881 157 E CB 0.098 29.610 29.700 -0.315 0.000 0.970 157 E HN 0.866 nan 8.360 nan 0.000 0.486 158 W N 0.450 121.721 121.300 -0.047 0.000 2.653 158 W HA 0.308 4.973 4.660 0.008 0.000 0.391 158 W C 0.844 177.486 176.519 0.204 0.000 0.962 158 W CA -0.621 56.789 57.345 0.108 0.000 1.900 158 W CB 0.753 30.326 29.460 0.188 0.000 1.176 158 W HN -0.088 nan 8.180 nan 0.000 0.582 159 G N 2.331 111.271 108.800 0.234 0.000 2.569 159 G HA2 0.304 4.269 3.960 0.009 0.000 0.249 159 G HA3 0.304 4.269 3.960 0.009 0.000 0.249 159 G C -2.085 172.885 174.900 0.117 0.000 1.216 159 G CA -0.859 44.369 45.100 0.213 0.000 0.845 159 G HN -0.258 nan 8.290 nan 0.000 0.568 160 P HA 0.036 nan 4.420 nan 0.000 0.267 160 P C 0.135 177.468 177.300 0.056 0.000 1.200 160 P CA -0.552 62.556 63.100 0.012 0.000 0.772 160 P CB 0.818 32.488 31.700 -0.050 0.000 0.855 161 L N 2.832 124.097 121.223 0.070 0.000 2.559 161 L HA -0.046 4.300 4.340 0.009 0.000 0.282 161 L C 0.427 177.485 176.870 0.313 0.000 1.232 161 L CA 1.052 55.952 54.840 0.099 0.000 0.885 161 L CB -0.266 41.753 42.059 -0.067 0.000 1.131 161 L HN 0.283 nan 8.230 nan 0.000 0.498 162 Q N 4.161 124.133 119.800 0.288 0.000 2.245 162 Q HA 0.608 4.954 4.340 0.009 0.000 0.256 162 Q C -0.477 175.723 176.000 0.333 0.000 0.942 162 Q CA -0.424 55.561 55.803 0.304 0.000 0.896 162 Q CB 1.742 30.584 28.738 0.174 0.000 1.272 162 Q HN 0.843 nan 8.270 nan 0.000 0.442 163 A N 2.692 125.586 122.820 0.124 0.000 2.282 163 A HA 0.555 4.881 4.320 0.009 0.000 0.319 163 A C -0.136 177.405 177.584 -0.072 0.000 1.121 163 A CA -0.607 51.349 52.037 -0.136 0.000 0.836 163 A CB 0.646 19.215 19.000 -0.719 0.000 1.146 163 A HN 0.685 nan 8.150 nan 0.000 0.494 164 R N -0.225 120.207 120.500 -0.113 0.000 2.590 164 R HA 0.434 4.779 4.340 0.009 0.000 0.274 164 R C -1.052 175.285 176.300 0.061 0.000 1.061 164 R CA -0.061 56.026 56.100 -0.022 0.000 1.081 164 R CB 0.575 30.835 30.300 -0.066 0.000 0.984 164 R HN 0.386 nan 8.270 nan 0.000 0.448 165 V N 1.349 121.385 119.914 0.203 0.000 2.577 165 V HA 0.707 4.832 4.120 0.009 0.000 0.303 165 V C -0.551 175.695 176.094 0.254 0.000 1.042 165 V CA -0.846 61.597 62.300 0.238 0.000 0.872 165 V CB 1.738 33.624 31.823 0.105 0.000 0.998 165 V HN 0.940 nan 8.190 nan 0.000 0.423 166 A N 2.851 125.817 122.820 0.245 0.000 2.449 166 A HA 0.878 5.204 4.320 0.009 0.000 0.302 166 A C -0.392 177.234 177.584 0.070 0.000 1.048 166 A CA -0.550 51.495 52.037 0.014 0.000 0.708 166 A CB 2.003 20.782 19.000 -0.368 0.000 1.274 166 A HN 0.648 nan 8.150 nan 0.000 0.410 167 T N 1.232 115.810 114.554 0.040 0.000 2.859 167 T HA 0.525 4.881 4.350 0.009 0.000 0.281 167 T C -1.399 173.364 174.700 0.106 0.000 1.005 167 T CA 0.164 62.313 62.100 0.081 0.000 1.025 167 T CB 0.690 69.555 68.868 -0.006 0.000 0.977 167 T HN 0.496 nan 8.240 nan 0.000 0.458 168 Y N 2.635 122.975 120.300 0.066 0.000 2.426 168 Y HA 0.334 4.889 4.550 0.009 0.000 0.325 168 Y C 0.240 176.155 175.900 0.025 0.000 0.989 168 Y CA -0.826 57.283 58.100 0.015 0.000 1.284 168 Y CB 0.347 38.801 38.460 -0.010 0.000 1.104 168 Y HN 0.749 nan 8.280 nan 0.000 0.481 169 K N 4.672 124.832 120.400 -0.400 0.000 3.257 169 K HA -0.258 4.067 4.320 0.009 0.000 0.270 169 K C 0.925 177.448 176.600 -0.129 0.000 0.984 169 K CA 1.038 57.137 56.287 -0.315 0.000 0.739 169 K CB -1.485 30.747 32.500 -0.447 0.000 1.351 169 K HN 1.242 nan 8.250 nan 0.000 0.463 170 G N -0.752 107.943 108.800 -0.175 0.000 2.308 170 G HA2 -0.291 3.674 3.960 0.009 0.000 0.221 170 G HA3 -0.291 3.674 3.960 0.009 0.000 0.221 170 G C 0.151 174.726 174.900 -0.541 0.000 1.032 170 G CA 0.044 44.902 45.100 -0.404 0.000 0.623 170 G HN 0.208 nan 8.290 nan 0.000 0.506 171 L N 1.643 122.799 121.223 -0.113 0.000 2.371 171 L HA 0.597 4.942 4.340 0.009 0.000 0.272 171 L C 0.351 177.221 176.870 -0.001 0.000 1.124 171 L CA -0.904 53.927 54.840 -0.016 0.000 0.816 171 L CB 1.710 43.854 42.059 0.142 0.000 1.129 171 L HN -0.008 nan 8.230 nan 0.000 0.448 172 V N 3.531 123.380 119.914 -0.107 0.000 2.347 172 V HA 0.354 4.479 4.120 0.009 0.000 0.280 172 V C -0.263 175.750 176.094 -0.135 0.000 1.021 172 V CA -0.340 61.934 62.300 -0.043 0.000 0.847 172 V CB 0.862 32.660 31.823 -0.042 0.000 0.990 172 V HN 0.364 nan 8.190 nan 0.000 0.444 173 F N 2.698 122.702 119.950 0.090 0.000 2.470 173 F HA 0.843 5.375 4.527 0.009 0.000 0.329 173 F C 0.500 176.460 175.800 0.267 0.000 1.072 173 F CA -0.410 57.698 58.000 0.180 0.000 0.989 173 F CB 1.941 41.047 39.000 0.177 0.000 1.193 173 F HN 0.554 nan 8.300 nan 0.000 0.481 174 A N 2.254 125.295 122.820 0.368 0.000 2.498 174 A HA 0.719 5.045 4.320 0.009 0.000 0.298 174 A C -1.512 175.899 177.584 -0.287 0.000 1.075 174 A CA -0.641 51.430 52.037 0.056 0.000 0.714 174 A CB 1.776 20.648 19.000 -0.213 0.000 1.299 174 A HN 0.647 nan 8.150 nan 0.000 0.407 175 N N 0.490 118.744 118.700 -0.742 0.000 2.369 175 N HA 0.237 4.983 4.740 0.009 0.000 0.287 175 N C -0.383 174.765 175.510 -0.604 0.000 1.067 175 N CA -0.528 51.953 53.050 -0.948 0.000 0.888 175 N CB 1.186 38.510 38.487 -1.940 0.000 1.616 175 N HN 0.718 nan 8.380 nan 0.000 0.482 176 W N 0.377 121.524 121.300 -0.255 0.000 2.467 176 W HA 0.074 4.739 4.660 0.008 0.000 0.275 176 W C 0.659 177.097 176.519 -0.136 0.000 1.239 176 W CA -0.189 57.068 57.345 -0.146 0.000 1.266 176 W CB 0.315 29.728 29.460 -0.078 0.000 1.112 176 W HN 0.418 nan 8.180 nan 0.000 0.576 177 D N 0.586 121.013 120.400 0.045 0.000 2.339 177 D HA 0.028 4.674 4.640 0.009 0.000 0.241 177 D C 1.353 177.628 176.300 -0.042 0.000 1.183 177 D CA -0.017 54.019 54.000 0.060 0.000 0.859 177 D CB 1.666 42.572 40.800 0.177 0.000 1.067 177 D HN 0.025 nan 8.370 nan 0.000 0.484 178 V N 2.278 122.195 119.914 0.005 0.000 2.913 178 V HA -0.124 4.001 4.120 0.009 0.000 0.260 178 V C 1.374 177.445 176.094 -0.037 0.000 1.098 178 V CA 1.094 63.386 62.300 -0.015 0.000 1.121 178 V CB -0.242 31.589 31.823 0.013 0.000 0.714 178 V HN 0.370 nan 8.190 nan 0.000 0.487 179 Q N 0.790 120.577 119.800 -0.020 0.000 2.408 179 Q HA 0.455 4.800 4.340 0.009 0.000 0.205 179 Q C 1.234 176.969 176.000 -0.440 0.000 0.919 179 Q CA 0.733 56.502 55.803 -0.056 0.000 0.932 179 Q CB 0.177 29.014 28.738 0.165 0.000 1.058 179 Q HN 0.794 nan 8.270 nan 0.000 0.517 180 A N 2.629 125.077 122.820 -0.620 0.000 2.406 180 A HA 0.352 4.678 4.320 0.009 0.000 0.243 180 A C -2.066 175.118 177.584 -0.668 0.000 1.082 180 A CA -0.904 50.407 52.037 -1.209 0.000 0.786 180 A CB -0.447 18.161 19.000 -0.653 0.000 1.029 180 A HN -0.014 nan 8.150 nan 0.000 0.495 181 P HA 0.070 nan 4.420 nan 0.000 0.268 181 P C -0.384 176.979 177.300 0.105 0.000 1.208 181 P CA -0.174 62.798 63.100 -0.214 0.000 0.777 181 P CB 0.368 31.953 31.700 -0.191 0.000 0.875 182 D N 1.739 122.175 120.400 0.061 0.000 2.361 182 D HA -0.040 4.606 4.640 0.009 0.000 0.239 182 D C 1.076 177.282 176.300 -0.156 0.000 1.200 182 D CA -0.453 53.587 54.000 0.066 0.000 0.915 182 D CB 0.771 41.555 40.800 -0.026 0.000 1.170 182 D HN 0.122 nan 8.370 nan 0.000 0.444 183 L N 0.421 121.240 121.223 -0.674 0.000 2.083 183 L HA -0.199 4.146 4.340 0.009 0.000 0.209 183 L C 2.244 178.845 176.870 -0.448 0.000 1.083 183 L CA 1.693 55.900 54.840 -1.055 0.000 0.752 183 L CB -0.608 40.606 42.059 -1.410 0.000 0.899 183 L HN 0.367 nan 8.230 nan 0.000 0.433 184 E N -0.634 119.402 120.200 -0.274 0.000 2.077 184 E HA -0.178 4.177 4.350 0.009 0.000 0.193 184 E C 2.048 178.598 176.600 -0.083 0.000 0.989 184 E CA 1.950 58.266 56.400 -0.139 0.000 0.800 184 E CB -0.596 29.065 29.700 -0.065 0.000 0.746 184 E HN 0.578 nan 8.360 nan 0.000 0.452 185 T N 0.719 115.233 114.554 -0.066 0.000 2.777 185 T HA -0.164 4.191 4.350 0.009 0.000 0.266 185 T C 1.808 176.520 174.700 0.020 0.000 1.040 185 T CA 1.168 63.240 62.100 -0.046 0.000 1.141 185 T CB -0.593 68.221 68.868 -0.090 0.000 0.868 185 T HN 0.214 nan 8.240 nan 0.000 0.444 186 Y N 1.806 122.074 120.300 -0.053 0.000 2.165 186 Y HA -0.107 4.448 4.550 0.009 0.000 0.286 186 Y C 1.970 178.046 175.900 0.294 0.000 1.155 186 Y CA 1.204 59.422 58.100 0.196 0.000 1.164 186 Y CB -0.425 38.153 38.460 0.197 0.000 0.978 186 Y HN 0.122 nan 8.280 nan 0.000 0.513 187 L N -0.855 120.439 121.223 0.117 0.000 2.131 187 L HA 0.065 4.411 4.340 0.009 0.000 0.206 187 L C 2.030 178.931 176.870 0.051 0.000 1.087 187 L CA 0.562 55.344 54.840 -0.095 0.000 0.767 187 L CB -1.246 40.609 42.059 -0.340 0.000 0.917 187 L HN 0.515 nan 8.230 nan 0.000 0.441 188 G N 1.658 110.503 108.800 0.074 0.000 2.614 188 G HA2 -0.441 3.524 3.960 0.009 0.000 0.303 188 G HA3 -0.441 3.524 3.960 0.009 0.000 0.303 188 G C 0.431 175.414 174.900 0.139 0.000 1.270 188 G CA 0.547 45.721 45.100 0.124 0.000 0.988 188 G HN 0.548 nan 8.290 nan 0.000 0.551 189 D N 1.340 121.879 120.400 0.231 0.000 2.338 189 D HA 0.408 5.053 4.640 0.009 0.000 0.239 189 D C 1.940 178.427 176.300 0.311 0.000 1.095 189 D CA 1.474 55.625 54.000 0.252 0.000 0.888 189 D CB -0.504 40.477 40.800 0.302 0.000 0.899 189 D HN 0.956 nan 8.370 nan 0.000 0.525 190 A N 0.444 123.467 122.820 0.339 0.000 2.119 190 A HA -0.002 4.324 4.320 0.009 0.000 0.216 190 A C 2.232 179.880 177.584 0.106 0.000 1.152 190 A CA 0.205 52.437 52.037 0.324 0.000 0.708 190 A CB -0.333 18.845 19.000 0.297 0.000 0.805 190 A HN 0.134 nan 8.150 nan 0.000 0.460 191 R N -0.050 120.450 120.500 0.001 0.000 2.081 191 R HA -0.105 4.240 4.340 0.009 0.000 0.235 191 R C -0.754 175.548 176.300 0.005 0.000 1.131 191 R CA 1.774 57.843 56.100 -0.051 0.000 0.960 191 R CB -1.432 28.844 30.300 -0.040 0.000 0.856 191 R HN 0.363 nan 8.270 nan 0.000 0.436 192 P HA -0.184 nan 4.420 nan 0.000 0.216 192 P C 0.627 177.708 177.300 -0.366 0.000 1.153 192 P CA 1.477 64.398 63.100 -0.299 0.000 0.858 192 P CB -0.084 31.290 31.700 -0.543 0.000 0.789 193 Y N -1.791 118.394 120.300 -0.192 0.000 2.439 193 Y HA -0.033 4.522 4.550 0.009 0.000 0.292 193 Y C 2.464 178.402 175.900 0.064 0.000 1.130 193 Y CA 0.782 58.788 58.100 -0.157 0.000 1.254 193 Y CB -0.923 37.384 38.460 -0.254 0.000 1.000 193 Y HN -0.096 nan 8.280 nan 0.000 0.554 194 M N -0.559 119.184 119.600 0.238 0.000 2.200 194 M HA -0.161 4.324 4.480 0.009 0.000 0.265 194 M C 1.115 177.521 176.300 0.176 0.000 1.066 194 M CA 1.367 56.831 55.300 0.274 0.000 1.127 194 M CB -0.186 32.551 32.600 0.228 0.000 1.379 194 M HN 0.087 nan 8.290 nan 0.000 0.420 195 D N 0.274 120.757 120.400 0.138 0.000 2.264 195 D HA -0.083 4.562 4.640 0.009 0.000 0.208 195 D C 2.076 178.390 176.300 0.022 0.000 0.966 195 D CA 0.880 54.932 54.000 0.086 0.000 0.864 195 D CB -0.247 40.593 40.800 0.065 0.000 0.933 195 D HN 0.114 nan 8.370 nan 0.000 0.499 196 V N 0.831 120.752 119.914 0.012 0.000 2.324 196 V HA -0.280 3.845 4.120 0.009 0.000 0.250 196 V C 2.349 178.527 176.094 0.141 0.000 1.060 196 V CA 1.702 64.014 62.300 0.020 0.000 1.042 196 V CB -0.387 31.474 31.823 0.065 0.000 0.650 196 V HN 0.268 nan 8.190 nan 0.000 0.450 197 M N -1.239 118.479 119.600 0.196 0.000 2.325 197 M HA 0.051 4.536 4.480 0.009 0.000 0.265 197 M C 1.886 178.242 176.300 0.094 0.000 1.094 197 M CA 1.643 57.072 55.300 0.215 0.000 1.161 197 M CB 0.153 32.806 32.600 0.089 0.000 1.358 197 M HN 0.225 nan 8.290 nan 0.000 0.446 198 L N -0.877 120.372 121.223 0.043 0.000 2.416 198 L HA 0.054 4.399 4.340 0.009 0.000 0.216 198 L C 0.537 177.407 176.870 0.001 0.000 1.098 198 L CA 0.449 55.302 54.840 0.022 0.000 0.840 198 L CB -0.012 42.071 42.059 0.040 0.000 0.981 198 L HN 0.220 nan 8.230 nan 0.000 0.462 199 D N -0.606 119.791 120.400 -0.004 0.000 2.788 199 D HA 0.103 4.748 4.640 0.009 0.000 0.289 199 D C 1.496 177.771 176.300 -0.042 0.000 1.340 199 D CA -0.001 53.980 54.000 -0.031 0.000 0.831 199 D CB 0.369 41.156 40.800 -0.023 0.000 1.103 199 D HN -0.051 nan 8.370 nan 0.000 0.476 200 R N -0.743 119.731 120.500 -0.044 0.000 2.210 200 R HA 0.138 4.483 4.340 0.009 0.000 0.203 200 R C 0.552 176.812 176.300 -0.067 0.000 1.010 200 R CA 0.818 56.868 56.100 -0.082 0.000 1.008 200 R CB 0.339 30.578 30.300 -0.102 0.000 0.923 200 R HN 0.233 nan 8.270 nan 0.000 0.469 201 T N -2.915 111.618 114.554 -0.035 0.000 2.909 201 T HA 0.280 4.635 4.350 0.009 0.000 0.299 201 T C -2.327 172.358 174.700 -0.025 0.000 1.073 201 T CA -1.962 60.123 62.100 -0.024 0.000 0.999 201 T CB 2.514 71.386 68.868 0.007 0.000 1.098 201 T HN -0.249 nan 8.240 nan 0.000 0.477 202 P HA 0.000 nan 4.420 nan 0.000 0.221 202 P C 1.321 178.608 177.300 -0.022 0.000 1.145 202 P CA 0.899 63.982 63.100 -0.029 0.000 0.795 202 P CB -0.217 31.466 31.700 -0.027 0.000 0.775 203 A N -0.756 122.058 122.820 -0.010 0.000 2.169 203 A HA 0.443 4.768 4.320 0.009 0.000 0.212 203 A C 1.278 178.861 177.584 -0.001 0.000 1.153 203 A CA 0.927 52.962 52.037 -0.004 0.000 0.756 203 A CB -0.973 18.030 19.000 0.005 0.000 0.813 203 A HN 0.395 nan 8.150 nan 0.000 0.471 204 G N -1.199 107.600 108.800 -0.002 0.000 2.681 204 G HA2 0.053 4.019 3.960 0.009 0.000 0.220 204 G HA3 0.053 4.019 3.960 0.009 0.000 0.220 204 G C 0.055 174.971 174.900 0.027 0.000 1.353 204 G CA 0.031 45.135 45.100 0.008 0.000 0.872 204 G HN 1.468 nan 8.290 nan 0.000 0.557 205 T N -2.964 111.627 114.554 0.061 0.000 2.950 205 T HA 0.796 5.151 4.350 0.009 0.000 0.288 205 T C -0.308 174.381 174.700 -0.018 0.000 1.035 205 T CA -0.059 62.055 62.100 0.023 0.000 1.028 205 T CB 2.131 71.013 68.868 0.023 0.000 1.109 205 T HN 2.098 nan 8.240 nan 0.000 0.514 206 V N 0.229 120.031 119.914 -0.187 0.000 2.876 206 V HA 0.784 4.909 4.120 0.009 0.000 0.312 206 V C -0.456 175.378 176.094 -0.432 0.000 1.085 206 V CA -0.971 61.141 62.300 -0.313 0.000 0.945 206 V CB 1.674 33.417 31.823 -0.132 0.000 1.017 206 V HN 1.436 nan 8.190 nan 0.000 0.428 207 A N 6.566 129.054 122.820 -0.553 0.000 2.362 207 A HA 0.613 4.938 4.320 0.009 0.000 0.276 207 A C 0.086 177.587 177.584 -0.138 0.000 1.153 207 A CA -0.387 51.456 52.037 -0.323 0.000 0.813 207 A CB -0.091 18.587 19.000 -0.537 0.000 1.081 207 A HN 0.840 nan 8.150 nan 0.000 0.507 208 I N 2.429 122.983 120.570 -0.026 0.000 2.775 208 I HA 0.030 4.206 4.170 0.009 0.000 0.290 208 I C 1.532 177.685 176.117 0.061 0.000 1.203 208 I CA 0.292 61.605 61.300 0.022 0.000 1.433 208 I CB 0.246 38.283 38.000 0.061 0.000 1.354 208 I HN 0.783 nan 8.210 nan 0.000 0.579 209 G N 4.065 112.889 108.800 0.041 0.000 2.484 209 G HA2 0.412 4.377 3.960 0.009 0.000 0.235 209 G HA3 0.412 4.377 3.960 0.009 0.000 0.235 209 G C 0.294 175.243 174.900 0.082 0.000 1.282 209 G CA 0.377 45.511 45.100 0.056 0.000 0.857 209 G HN 1.214 nan 8.290 nan 0.000 0.571 210 G N -0.169 108.678 108.800 0.078 0.000 3.067 210 G HA2 0.287 4.252 3.960 0.009 0.000 0.686 210 G HA3 0.287 4.252 3.960 0.009 0.000 0.686 210 G C -0.626 174.340 174.900 0.111 0.000 1.119 210 G CA 0.051 45.194 45.100 0.073 0.000 0.790 210 G HN 1.452 nan 8.290 nan 0.000 0.605 211 M N 2.358 121.986 119.600 0.046 0.000 2.053 211 M HA 0.566 5.051 4.480 0.009 0.000 0.297 211 M C 0.056 176.371 176.300 0.024 0.000 0.921 211 M CA -0.457 54.873 55.300 0.051 0.000 0.918 211 M CB 1.164 33.705 32.600 -0.098 0.000 1.499 211 M HN 0.611 nan 8.290 nan 0.000 0.422 212 Q N 3.547 123.439 119.800 0.153 0.000 2.352 212 Q HA 0.407 4.752 4.340 0.009 0.000 0.260 212 Q C -0.977 175.131 176.000 0.180 0.000 0.976 212 Q CA 0.281 56.221 55.803 0.229 0.000 0.881 212 Q CB 1.032 30.037 28.738 0.445 0.000 1.235 212 Q HN 0.538 nan 8.270 nan 0.000 0.419 213 K N 2.270 122.766 120.400 0.159 0.000 2.482 213 K HA 0.597 4.922 4.320 0.009 0.000 0.251 213 K C -1.513 175.316 176.600 0.381 0.000 0.936 213 K CA -0.641 55.648 56.287 0.003 0.000 0.791 213 K CB 1.514 33.725 32.500 -0.482 0.000 1.213 213 K HN 0.640 nan 8.250 nan 0.000 0.428 214 W N -0.374 121.014 121.300 0.147 0.000 3.074 214 W HA 0.623 5.287 4.660 0.006 0.000 0.332 214 W C -1.883 174.774 176.519 0.230 0.000 1.253 214 W CA -1.113 56.330 57.345 0.163 0.000 1.180 214 W CB 0.441 29.989 29.460 0.147 0.000 1.445 214 W HN 0.105 nan 8.180 nan 0.000 0.573 215 V N 2.967 123.103 119.914 0.370 0.000 2.417 215 V HA 0.483 4.608 4.120 0.009 0.000 0.291 215 V C -0.208 176.064 176.094 0.297 0.000 1.024 215 V CA -0.828 61.621 62.300 0.248 0.000 0.861 215 V CB 1.003 32.945 31.823 0.198 0.000 0.985 215 V HN 0.503 nan 8.190 nan 0.000 0.436 216 I N 6.907 127.631 120.570 0.256 0.000 2.406 216 I HA 0.387 4.562 4.170 0.009 0.000 0.290 216 I C -2.240 173.999 176.117 0.203 0.000 0.999 216 I CA -2.063 59.409 61.300 0.286 0.000 1.124 216 I CB 2.731 40.974 38.000 0.406 0.000 1.289 216 I HN 0.422 nan 8.210 nan 0.000 0.441 217 P HA 0.084 nan 4.420 nan 0.000 0.237 217 P C -0.644 176.727 177.300 0.119 0.000 1.788 217 P CA -0.061 63.110 63.100 0.119 0.000 1.061 217 P CB -0.359 31.398 31.700 0.094 0.000 1.967 218 C N 0.314 119.691 119.300 0.128 0.000 3.288 218 C HA 0.496 4.961 4.460 0.009 0.000 0.318 218 C C -0.201 174.846 174.990 0.095 0.000 1.356 218 C CA -1.202 57.892 59.018 0.127 0.000 1.359 218 C CB 1.272 29.101 27.740 0.149 0.000 1.688 218 C HN 0.339 nan 8.230 nan 0.000 0.467 219 N N 1.665 120.438 118.700 0.121 0.000 2.492 219 N HA 0.050 4.795 4.740 0.009 0.000 0.260 219 N C 1.304 176.706 175.510 -0.180 0.000 1.215 219 N CA 0.354 53.380 53.050 -0.041 0.000 0.923 219 N CB 0.686 39.054 38.487 -0.199 0.000 1.092 219 N HN 1.015 nan 8.380 nan 0.000 0.448 220 W N 5.117 126.327 121.300 -0.150 0.000 2.350 220 W HA -0.141 4.523 4.660 0.008 0.000 0.289 220 W C 0.791 177.063 176.519 -0.412 0.000 1.215 220 W CA 0.455 57.650 57.345 -0.250 0.000 1.236 220 W CB -0.493 28.958 29.460 -0.016 0.000 1.130 220 W HN 0.525 nan 8.180 nan 0.000 0.541 221 K N 0.384 120.095 120.400 -1.148 0.000 2.147 221 K HA -0.124 4.201 4.320 0.009 0.000 0.205 221 K C 1.953 178.135 176.600 -0.697 0.000 1.049 221 K CA 1.799 57.408 56.287 -1.131 0.000 0.936 221 K CB -0.789 30.950 32.500 -1.268 0.000 0.722 221 K HN 0.128 nan 8.250 nan 0.000 0.446 222 F N 1.294 120.878 119.950 -0.610 0.000 2.126 222 F HA -0.248 4.284 4.527 0.008 0.000 0.299 222 F C 2.652 177.844 175.800 -1.013 0.000 1.096 222 F CA 0.965 58.499 58.000 -0.778 0.000 1.255 222 F CB -0.361 38.007 39.000 -1.052 0.000 0.997 222 F HN 0.059 nan 8.300 nan 0.000 0.479 223 A N 0.148 122.232 122.820 -1.228 0.000 1.873 223 A HA -0.061 4.265 4.320 0.009 0.000 0.215 223 A C 2.362 179.444 177.584 -0.836 0.000 1.186 223 A CA 1.620 52.743 52.037 -1.524 0.000 0.616 223 A CB -1.292 16.269 19.000 -2.397 0.000 0.823 223 A HN 0.306 nan 8.150 nan 0.000 0.442 224 A N -0.584 121.817 122.820 -0.698 0.000 1.933 224 A HA -0.181 4.145 4.320 0.009 0.000 0.218 224 A C 2.065 179.640 177.584 -0.014 0.000 1.175 224 A CA 1.763 53.715 52.037 -0.143 0.000 0.628 224 A CB -0.490 18.542 19.000 0.054 0.000 0.814 224 A HN 0.649 nan 8.150 nan 0.000 0.444 225 E N -0.562 119.547 120.200 -0.151 0.000 2.106 225 E HA -0.235 4.120 4.350 0.009 0.000 0.192 225 E C 2.196 178.812 176.600 0.027 0.000 0.984 225 E CA 1.150 57.497 56.400 -0.088 0.000 0.806 225 E CB -0.179 29.465 29.700 -0.093 0.000 0.750 225 E HN 0.765 nan 8.360 nan 0.000 0.458 226 Q N -0.490 119.348 119.800 0.064 0.000 2.030 226 Q HA -0.186 4.159 4.340 0.009 0.000 0.204 226 Q C 1.849 177.873 176.000 0.040 0.000 0.986 226 Q CA 1.706 57.556 55.803 0.078 0.000 0.843 226 Q CB -0.120 28.768 28.738 0.250 0.000 0.904 226 Q HN 0.276 nan 8.270 nan 0.000 0.420 227 F N -0.742 119.254 119.950 0.076 0.000 2.558 227 F HA -0.096 4.437 4.527 0.009 0.000 0.298 227 F C 2.448 178.370 175.800 0.204 0.000 1.119 227 F CA 0.426 58.516 58.000 0.150 0.000 1.451 227 F CB -0.516 38.667 39.000 0.305 0.000 1.091 227 F HN 0.305 nan 8.300 nan 0.000 0.563 228 C N -1.564 117.911 119.300 0.291 0.000 2.457 228 C HA -0.017 4.448 4.460 0.009 0.000 0.278 228 C C 2.545 177.704 174.990 0.281 0.000 1.309 228 C CA 1.676 60.836 59.018 0.237 0.000 1.735 228 C CB -0.753 27.056 27.740 0.114 0.000 1.992 228 C HN 0.450 nan 8.230 nan 0.000 0.493 229 S N -2.032 113.761 115.700 0.155 0.000 2.583 229 S HA 0.127 4.602 4.470 0.009 0.000 0.264 229 S C -0.269 174.342 174.600 0.017 0.000 1.008 229 S CA 0.087 58.376 58.200 0.149 0.000 1.435 229 S CB -0.339 62.900 63.200 0.065 0.000 1.236 229 S HN 0.578 nan 8.310 nan 0.000 0.669 230 D N 1.703 121.967 120.400 -0.225 0.000 3.088 230 D HA 0.298 4.943 4.640 0.009 0.000 0.310 230 D C 0.862 177.194 176.300 0.054 0.000 1.351 230 D CA -0.273 53.712 54.000 -0.025 0.000 0.921 230 D CB 0.421 41.222 40.800 0.003 0.000 1.045 230 D HN 0.281 nan 8.370 nan 0.000 0.504 231 M N 0.617 120.244 119.600 0.046 0.000 2.229 231 M HA -0.084 4.402 4.480 0.009 0.000 0.264 231 M C 1.506 178.025 176.300 0.365 0.000 1.063 231 M CA 1.273 56.683 55.300 0.184 0.000 1.114 231 M CB -0.470 32.194 32.600 0.107 0.000 1.387 231 M HN 0.417 nan 8.290 nan 0.000 0.420 232 Y N 0.267 120.693 120.300 0.210 0.000 2.096 232 Y HA -0.453 4.102 4.550 0.009 0.000 0.278 232 Y C 2.660 178.521 175.900 -0.066 0.000 1.192 232 Y CA 2.203 60.254 58.100 -0.081 0.000 1.143 232 Y CB -0.411 38.031 38.460 -0.030 0.000 0.963 232 Y HN 0.584 nan 8.280 nan 0.000 0.505 233 H N -0.954 118.076 119.070 -0.067 0.000 2.423 233 H HA -0.041 4.521 4.556 0.009 0.000 0.297 233 H C 1.882 177.168 175.328 -0.069 0.000 1.075 233 H CA 1.322 57.276 56.048 -0.157 0.000 1.342 233 H CB -0.615 29.096 29.762 -0.085 0.000 1.395 233 H HN 0.409 nan 8.280 nan 0.000 0.530 234 A N 0.680 123.163 122.820 -0.562 0.000 2.178 234 A HA 0.226 4.551 4.320 0.009 0.000 0.211 234 A C 2.492 180.090 177.584 0.024 0.000 1.157 234 A CA 0.586 52.475 52.037 -0.247 0.000 0.780 234 A CB -0.498 18.435 19.000 -0.112 0.000 0.828 234 A HN 0.578 nan 8.150 nan 0.000 0.476 235 G N -1.021 107.792 108.800 0.021 0.000 3.126 235 G HA2 0.267 4.233 3.960 0.009 0.000 0.224 235 G HA3 0.267 4.233 3.960 0.009 0.000 0.224 235 G C 1.035 175.857 174.900 -0.130 0.000 1.142 235 G CA 1.190 46.331 45.100 0.069 0.000 0.759 235 G HN 0.566 nan 8.290 nan 0.000 0.550 236 T N -2.261 112.150 114.554 -0.238 0.000 2.435 236 T HA 0.183 4.538 4.350 0.009 0.000 0.177 236 T C 2.091 176.674 174.700 -0.194 0.000 0.716 236 T CA 1.543 63.480 62.100 -0.271 0.000 1.523 236 T CB 0.078 68.658 68.868 -0.480 0.000 2.878 236 T HN 0.059 nan 8.240 nan 0.000 0.405 237 T N -1.653 112.770 114.554 -0.218 0.000 3.000 237 T HA 0.159 4.515 4.350 0.009 0.000 0.248 237 T C 2.040 176.617 174.700 -0.205 0.000 1.034 237 T CA 0.844 62.836 62.100 -0.180 0.000 1.060 237 T CB -0.974 67.796 68.868 -0.164 0.000 0.983 237 T HN 0.372 nan 8.240 nan 0.000 0.482 238 T N 1.586 115.983 114.554 -0.261 0.000 2.699 238 T HA -0.121 4.235 4.350 0.009 0.000 0.268 238 T C 0.980 175.390 174.700 -0.483 0.000 1.036 238 T CA 1.438 63.301 62.100 -0.395 0.000 1.147 238 T CB -0.336 68.257 68.868 -0.459 0.000 0.862 238 T HN 0.510 nan 8.240 nan 0.000 0.446 239 H N -0.148 118.801 119.070 -0.202 0.000 2.475 239 H HA 0.403 4.964 4.556 0.009 0.000 0.276 239 H C 1.463 176.581 175.328 -0.349 0.000 1.126 239 H CA -0.321 55.513 56.048 -0.356 0.000 1.023 239 H CB -0.139 29.433 29.762 -0.317 0.000 1.669 239 H HN 0.270 nan 8.280 nan 0.000 0.573 240 L N 0.501 121.637 121.223 -0.144 0.000 2.083 240 L HA -0.172 4.174 4.340 0.009 0.000 0.209 240 L C 2.410 179.195 176.870 -0.141 0.000 1.083 240 L CA 1.735 56.505 54.840 -0.118 0.000 0.752 240 L CB -0.126 41.872 42.059 -0.101 0.000 0.899 240 L HN 0.263 nan 8.230 nan 0.000 0.433 241 S N -0.814 114.784 115.700 -0.171 0.000 2.436 241 S HA -0.040 4.435 4.470 0.009 0.000 0.228 241 S C 2.049 176.511 174.600 -0.231 0.000 1.014 241 S CA 0.593 58.695 58.200 -0.163 0.000 0.950 241 S CB -0.645 62.472 63.200 -0.139 0.000 0.784 241 S HN 0.401 nan 8.310 nan 0.000 0.504 242 G N 2.306 110.853 108.800 -0.422 0.000 2.421 242 G HA2 -0.084 3.882 3.960 0.009 0.000 0.216 242 G HA3 -0.084 3.882 3.960 0.009 0.000 0.216 242 G C 1.372 176.026 174.900 -0.409 0.000 1.171 242 G CA 1.022 45.659 45.100 -0.772 0.000 0.775 242 G HN 0.548 nan 8.290 nan 0.000 0.543 243 I N 0.122 120.537 120.570 -0.260 0.000 2.179 243 I HA -0.124 4.052 4.170 0.009 0.000 0.242 243 I C 2.581 178.690 176.117 -0.014 0.000 1.088 243 I CA 0.638 61.944 61.300 0.009 0.000 1.357 243 I CB -0.290 37.733 38.000 0.039 0.000 1.051 243 I HN 0.164 nan 8.210 nan 0.000 0.409 244 L N 1.266 122.455 121.223 -0.058 0.000 2.051 244 L HA -0.262 4.083 4.340 0.009 0.000 0.214 244 L C 2.487 179.337 176.870 -0.033 0.000 1.076 244 L CA 2.238 57.052 54.840 -0.044 0.000 0.758 244 L CB -0.614 41.409 42.059 -0.060 0.000 0.890 244 L HN 0.239 nan 8.230 nan 0.000 0.433 245 A N -1.227 121.566 122.820 -0.045 0.000 2.067 245 A HA 0.024 4.349 4.320 0.009 0.000 0.219 245 A C 2.169 179.758 177.584 0.010 0.000 1.158 245 A CA 1.384 53.406 52.037 -0.026 0.000 0.661 245 A CB -1.043 17.931 19.000 -0.043 0.000 0.801 245 A HN 0.560 nan 8.150 nan 0.000 0.452 246 G N -0.469 108.349 108.800 0.030 0.000 2.784 246 G HA2 0.344 4.309 3.960 0.009 0.000 0.208 246 G HA3 0.344 4.309 3.960 0.009 0.000 0.208 246 G C 0.739 175.655 174.900 0.026 0.000 1.120 246 G CA 0.347 45.475 45.100 0.047 0.000 0.774 246 G HN 0.635 nan 8.290 nan 0.000 0.528 247 I N -0.571 120.009 120.570 0.017 0.000 2.882 247 I HA 0.431 4.607 4.170 0.009 0.000 0.286 247 I C -2.374 173.747 176.117 0.007 0.000 1.139 247 I CA -2.062 59.243 61.300 0.009 0.000 1.379 247 I CB 0.356 38.359 38.000 0.005 0.000 1.410 247 I HN -0.233 nan 8.210 nan 0.000 0.594 248 P HA 0.071 nan 4.420 nan 0.000 0.264 248 P C -2.087 175.214 177.300 0.002 0.000 1.179 248 P CA -0.654 62.449 63.100 0.005 0.000 0.763 248 P CB -0.171 31.531 31.700 0.004 0.000 0.806 249 P HA -0.224 nan 4.420 nan 0.000 0.217 249 P C 0.841 178.139 177.300 -0.004 0.000 1.148 249 P CA 1.624 64.723 63.100 -0.003 0.000 0.834 249 P CB 0.039 31.737 31.700 -0.002 0.000 0.783 250 E N -1.533 118.666 120.200 -0.002 0.000 2.230 250 E HA 0.018 4.373 4.350 0.009 0.000 0.192 250 E C 1.183 177.781 176.600 -0.003 0.000 0.987 250 E CA 0.248 56.646 56.400 -0.002 0.000 0.841 250 E CB -0.463 29.236 29.700 -0.001 0.000 0.783 250 E HN 0.278 nan 8.360 nan 0.000 0.481 251 M N 2.554 122.152 119.600 -0.002 0.000 2.185 251 M HA 0.089 4.574 4.480 0.009 0.000 0.357 251 M C -1.057 175.239 176.300 -0.006 0.000 1.260 251 M CA -0.474 54.824 55.300 -0.003 0.000 1.124 251 M CB 0.724 33.324 32.600 -0.001 0.000 1.600 251 M HN -0.041 nan 8.290 nan 0.000 0.467 252 D N 4.163 124.558 120.400 -0.007 0.000 2.340 252 D HA 0.186 4.831 4.640 0.009 0.000 0.243 252 D C 0.876 177.169 176.300 -0.012 0.000 0.988 252 D CA -0.676 53.318 54.000 -0.011 0.000 0.959 252 D CB 1.131 41.923 40.800 -0.013 0.000 1.226 252 D HN 0.764 nan 8.370 nan 0.000 0.509 253 L N 0.549 121.762 121.223 -0.017 0.000 2.085 253 L HA -0.365 3.981 4.340 0.009 0.000 0.218 253 L C 2.562 179.424 176.870 -0.013 0.000 1.080 253 L CA 2.475 57.304 54.840 -0.018 0.000 0.776 253 L CB -0.550 41.493 42.059 -0.027 0.000 0.891 253 L HN 0.584 nan 8.230 nan 0.000 0.437 254 S N -1.059 114.634 115.700 -0.012 0.000 2.370 254 S HA -0.301 4.175 4.470 0.009 0.000 0.226 254 S C 1.755 176.352 174.600 -0.005 0.000 1.033 254 S CA 1.462 59.657 58.200 -0.008 0.000 1.011 254 S CB -0.458 62.737 63.200 -0.008 0.000 0.852 254 S HN 0.447 nan 8.310 nan 0.000 0.457 255 Q N 1.886 121.684 119.800 -0.004 0.000 2.224 255 Q HA 0.368 4.713 4.340 0.009 0.000 0.203 255 Q C 1.032 177.031 176.000 -0.001 0.000 0.970 255 Q CA 0.842 56.644 55.803 -0.002 0.000 0.865 255 Q CB -0.604 28.133 28.738 -0.001 0.000 0.922 255 Q HN 0.730 nan 8.270 nan 0.000 0.445 256 A N 1.389 124.207 122.820 -0.003 0.000 2.526 256 A HA -0.009 4.317 4.320 0.009 0.000 0.267 256 A C -0.057 177.524 177.584 -0.004 0.000 1.095 256 A CA -0.124 51.912 52.037 -0.002 0.000 0.775 256 A CB -0.194 18.806 19.000 0.000 0.000 1.036 256 A HN 0.178 nan 8.150 nan 0.000 0.510 257 Q N 1.877 121.673 119.800 -0.007 0.000 2.300 257 Q HA 0.298 4.644 4.340 0.009 0.000 0.280 257 Q C -0.618 175.368 176.000 -0.024 0.000 1.033 257 Q CA 0.680 56.477 55.803 -0.011 0.000 0.903 257 Q CB 0.134 28.865 28.738 -0.011 0.000 1.195 257 Q HN 0.627 nan 8.270 nan 0.000 0.386 258 I N 7.705 128.266 120.570 -0.015 0.000 2.301 258 I HA 0.266 4.441 4.170 0.009 0.000 0.292 258 I C -1.940 174.150 176.117 -0.045 0.000 1.046 258 I CA -2.013 59.279 61.300 -0.013 0.000 1.282 258 I CB 0.857 38.871 38.000 0.024 0.000 1.409 258 I HN 0.565 nan 8.210 nan 0.000 0.484 259 P HA 0.200 nan 4.420 nan 0.000 0.282 259 P C 0.386 177.608 177.300 -0.130 0.000 1.262 259 P CA -0.301 62.608 63.100 -0.318 0.000 0.773 259 P CB 0.847 31.984 31.700 -0.938 0.000 0.879 260 T N -1.371 113.188 114.554 0.010 0.000 3.087 260 T HA 0.235 4.590 4.350 0.009 0.000 0.283 260 T C 0.329 175.128 174.700 0.166 0.000 0.956 260 T CA -0.302 61.905 62.100 0.178 0.000 0.894 260 T CB -0.047 68.982 68.868 0.268 0.000 1.160 260 T HN 0.112 nan 8.240 nan 0.000 0.532 261 K N 1.305 121.771 120.400 0.109 0.000 2.211 261 K HA 0.679 5.005 4.320 0.009 0.000 0.275 261 K C 0.111 176.792 176.600 0.136 0.000 1.024 261 K CA -0.234 56.146 56.287 0.155 0.000 0.887 261 K CB 1.395 33.978 32.500 0.137 0.000 1.084 261 K HN 0.479 nan 8.250 nan 0.000 0.463 262 G N 2.212 111.031 108.800 0.032 0.000 2.324 262 G HA2 0.086 4.051 3.960 0.009 0.000 0.293 262 G HA3 0.086 4.051 3.960 0.009 0.000 0.293 262 G C -1.760 172.862 174.900 -0.463 0.000 1.297 262 G CA -0.924 44.043 45.100 -0.222 0.000 0.853 262 G HN 0.587 nan 8.290 nan 0.000 0.535 263 N N -0.767 117.316 118.700 -1.029 0.000 2.571 263 N HA 0.652 5.397 4.740 0.009 0.000 0.273 263 N C -1.028 173.618 175.510 -1.441 0.000 1.340 263 N CA -0.762 51.622 53.050 -1.110 0.000 0.789 263 N CB 2.491 40.334 38.487 -1.074 0.000 1.514 263 N HN 0.622 nan 8.380 nan 0.000 0.499 264 Q N 1.063 120.328 119.800 -0.891 0.000 2.331 264 Q HA 0.446 4.791 4.340 0.009 0.000 0.272 264 Q C -1.889 173.948 176.000 -0.272 0.000 1.062 264 Q CA -0.644 54.795 55.803 -0.606 0.000 0.806 264 Q CB 1.817 30.357 28.738 -0.330 0.000 1.312 264 Q HN 0.580 nan 8.270 nan 0.000 0.431 265 F N 3.252 123.030 119.950 -0.288 0.000 2.469 265 F HA 0.584 5.116 4.527 0.009 0.000 0.332 265 F C -1.151 174.579 175.800 -0.117 0.000 1.103 265 F CA -0.751 57.144 58.000 -0.176 0.000 0.979 265 F CB 1.260 40.017 39.000 -0.405 0.000 1.137 265 F HN 0.496 nan 8.300 nan 0.000 0.463 266 R N 5.220 125.211 120.500 -0.849 0.000 2.393 266 R HA 0.728 5.074 4.340 0.009 0.000 0.315 266 R C -1.048 174.577 176.300 -1.124 0.000 0.952 266 R CA -0.782 54.825 56.100 -0.821 0.000 0.842 266 R CB 1.226 31.306 30.300 -0.367 0.000 1.163 266 R HN 0.928 nan 8.270 nan 0.000 0.450 267 A N 3.452 125.653 122.820 -1.031 0.000 2.511 267 A HA 0.316 4.642 4.320 0.009 0.000 0.242 267 A C 1.336 178.810 177.584 -0.185 0.000 1.069 267 A CA 0.530 52.286 52.037 -0.469 0.000 0.763 267 A CB 0.518 19.491 19.000 -0.044 0.000 1.001 267 A HN 1.049 nan 8.150 nan 0.000 0.498 268 A N 2.213 125.063 122.820 0.049 0.000 1.884 268 A HA -0.075 4.250 4.320 0.009 0.000 0.219 268 A C 0.775 178.422 177.584 0.105 0.000 1.197 268 A CA 1.777 53.870 52.037 0.094 0.000 0.637 268 A CB -0.427 18.677 19.000 0.173 0.000 0.827 268 A HN 1.234 nan 8.150 nan 0.000 0.450 269 W N -2.602 118.636 121.300 -0.104 0.000 2.883 269 W HA 0.473 5.138 4.660 0.009 0.000 0.335 269 W C 0.483 176.720 176.519 -0.470 0.000 1.083 269 W CA 0.173 57.392 57.345 -0.211 0.000 1.233 269 W CB 1.660 31.057 29.460 -0.104 0.000 1.412 269 W HN 0.860 nan 8.180 nan 0.000 0.490 270 G N 2.346 110.130 108.800 -1.693 0.000 2.205 270 G HA2 0.154 4.119 3.960 0.009 0.000 0.180 270 G HA3 0.154 4.119 3.960 0.009 0.000 0.180 270 G C 0.885 174.534 174.900 -2.084 0.000 1.004 270 G CA 0.301 43.911 45.100 -2.483 0.000 0.670 270 G HN 2.080 nan 8.290 nan 0.000 0.496 271 G N -0.336 107.667 108.800 -1.328 0.000 2.148 271 G HA2 -0.242 3.723 3.960 0.009 0.000 0.254 271 G HA3 -0.242 3.723 3.960 0.009 0.000 0.254 271 G C 0.269 174.915 174.900 -0.423 0.000 0.981 271 G CA 0.824 45.450 45.100 -0.789 0.000 0.670 271 G HN 1.382 nan 8.290 nan 0.000 0.528 272 H N 0.419 119.373 119.070 -0.194 0.000 2.615 272 H HA 0.613 5.174 4.556 0.009 0.000 0.363 272 H C 0.765 176.020 175.328 -0.121 0.000 1.148 272 H CA 0.460 56.490 56.048 -0.031 0.000 1.401 272 H CB 1.409 31.206 29.762 0.058 0.000 1.461 272 H HN 0.780 nan 8.280 nan 0.000 0.588 273 G N -0.559 108.306 108.800 0.108 0.000 2.698 273 G HA2 0.428 4.393 3.960 0.009 0.000 0.293 273 G HA3 0.428 4.393 3.960 0.009 0.000 0.293 273 G C -1.293 173.692 174.900 0.142 0.000 1.437 273 G CA -0.463 44.639 45.100 0.003 0.000 0.852 273 G HN 0.644 nan 8.290 nan 0.000 0.499 274 S N -1.345 114.435 115.700 0.132 0.000 2.570 274 S HA 0.902 5.377 4.470 0.009 0.000 0.270 274 S C -0.361 174.155 174.600 -0.139 0.000 1.149 274 S CA 0.165 58.380 58.200 0.025 0.000 0.837 274 S CB 1.793 65.056 63.200 0.105 0.000 1.124 274 S HN 1.933 nan 8.310 nan 0.000 0.465 275 G N 1.296 109.746 108.800 -0.584 0.000 2.696 275 G HA2 0.739 4.704 3.960 0.009 0.000 0.295 275 G HA3 0.739 4.704 3.960 0.009 0.000 0.295 275 G C -1.836 172.830 174.900 -0.390 0.000 1.398 275 G CA -0.572 44.139 45.100 -0.648 0.000 0.920 275 G HN 1.022 nan 8.290 nan 0.000 0.492 276 W N 0.218 121.233 121.300 -0.474 0.000 3.248 276 W HA 0.694 5.359 4.660 0.009 0.000 0.311 276 W C -1.768 174.539 176.519 -0.355 0.000 1.258 276 W CA -1.972 55.148 57.345 -0.375 0.000 1.191 276 W CB 0.808 30.132 29.460 -0.228 0.000 1.389 276 W HN 0.556 nan 8.180 nan 0.000 0.561 277 Y N 1.496 121.839 120.300 0.073 0.000 2.304 277 Y HA 0.501 5.057 4.550 0.009 0.000 0.327 277 Y C 0.465 176.487 175.900 0.203 0.000 1.209 277 Y CA -1.008 57.110 58.100 0.030 0.000 1.299 277 Y CB 1.282 39.772 38.460 0.049 0.000 1.249 277 Y HN 0.204 nan 8.280 nan 0.000 0.519 278 V N 2.661 122.781 119.914 0.344 0.000 2.495 278 V HA 0.221 4.346 4.120 0.009 0.000 0.298 278 V C -0.142 176.103 176.094 0.253 0.000 1.031 278 V CA -0.824 61.689 62.300 0.354 0.000 0.871 278 V CB 1.414 33.482 31.823 0.409 0.000 0.988 278 V HN 0.982 nan 8.190 nan 0.000 0.432 279 D N 1.406 121.944 120.400 0.230 0.000 2.304 279 D HA -0.171 4.474 4.640 0.009 0.000 0.162 279 D C 0.657 177.027 176.300 0.117 0.000 1.458 279 D CA 1.947 56.044 54.000 0.161 0.000 1.334 279 D CB -0.220 40.666 40.800 0.143 0.000 1.250 279 D HN 0.779 nan 8.370 nan 0.000 0.458 280 E N 1.271 121.530 120.200 0.098 0.000 2.035 280 E HA 0.315 4.670 4.350 0.009 0.000 0.271 280 E C -1.926 174.688 176.600 0.024 0.000 0.953 280 E CA -1.831 54.586 56.400 0.029 0.000 0.777 280 E CB 1.207 30.882 29.700 -0.041 0.000 1.104 280 E HN 0.051 nan 8.360 nan 0.000 0.408 281 P HA 0.137 nan 4.420 nan 0.000 0.255 281 P C 1.072 178.387 177.300 0.024 0.000 1.248 281 P CA 0.134 63.271 63.100 0.062 0.000 0.807 281 P CB 0.589 32.336 31.700 0.079 0.000 1.150 282 G N 1.780 110.574 108.800 -0.010 0.000 2.469 282 G HA2 -0.308 3.657 3.960 0.009 0.000 0.219 282 G HA3 -0.308 3.657 3.960 0.009 0.000 0.219 282 G C 1.718 176.616 174.900 -0.004 0.000 1.150 282 G CA 1.484 46.575 45.100 -0.015 0.000 0.763 282 G HN 0.433 nan 8.290 nan 0.000 0.561 283 S N 0.729 116.424 115.700 -0.009 0.000 2.348 283 S HA -0.096 4.379 4.470 0.009 0.000 0.221 283 S C 2.283 176.908 174.600 0.040 0.000 1.033 283 S CA 1.369 59.602 58.200 0.055 0.000 1.010 283 S CB -0.595 62.688 63.200 0.138 0.000 0.891 283 S HN 0.212 nan 8.310 nan 0.000 0.442 284 L N 1.025 122.268 121.223 0.033 0.000 2.083 284 L HA 0.095 4.440 4.340 0.009 0.000 0.209 284 L C 2.340 179.171 176.870 -0.065 0.000 1.083 284 L CA 1.361 56.186 54.840 -0.025 0.000 0.752 284 L CB -0.883 41.165 42.059 -0.017 0.000 0.899 284 L HN 0.359 nan 8.230 nan 0.000 0.433 285 L N -0.443 120.760 121.223 -0.035 0.000 2.042 285 L HA -0.152 4.193 4.340 0.009 0.000 0.210 285 L C 2.453 179.278 176.870 -0.074 0.000 1.076 285 L CA 2.108 56.918 54.840 -0.050 0.000 0.749 285 L CB -0.870 41.180 42.059 -0.016 0.000 0.893 285 L HN 0.309 nan 8.230 nan 0.000 0.432 286 A N -1.824 120.974 122.820 -0.036 0.000 1.930 286 A HA -0.043 4.282 4.320 0.009 0.000 0.215 286 A C 2.186 179.746 177.584 -0.040 0.000 1.176 286 A CA 1.473 53.503 52.037 -0.013 0.000 0.632 286 A CB -0.761 18.268 19.000 0.049 0.000 0.819 286 A HN 0.262 nan 8.150 nan 0.000 0.445 287 V N -0.396 119.470 119.914 -0.081 0.000 2.255 287 V HA -0.179 3.946 4.120 0.009 0.000 0.243 287 V C 2.338 178.270 176.094 -0.270 0.000 1.038 287 V CA 1.884 64.080 62.300 -0.174 0.000 1.008 287 V CB -0.476 31.205 31.823 -0.237 0.000 0.645 287 V HN 0.501 nan 8.190 nan 0.000 0.449 288 M N -0.936 118.467 119.600 -0.328 0.000 2.337 288 M HA 0.356 4.842 4.480 0.009 0.000 0.256 288 M C 1.033 176.919 176.300 -0.690 0.000 1.075 288 M CA 0.898 55.889 55.300 -0.514 0.000 1.024 288 M CB -0.137 32.252 32.600 -0.351 0.000 1.429 288 M HN 0.530 nan 8.290 nan 0.000 0.497 289 G N 1.994 110.513 108.800 -0.468 0.000 2.828 289 G HA2 -0.182 3.784 3.960 0.009 0.000 0.463 289 G HA3 -0.182 3.784 3.960 0.009 0.000 0.463 289 G C -2.269 172.539 174.900 -0.154 0.000 1.394 289 G CA -0.438 44.483 45.100 -0.297 0.000 0.862 289 G HN 0.135 nan 8.290 nan 0.000 0.540 290 P HA -0.016 nan 4.420 nan 0.000 0.217 290 P C 1.627 178.930 177.300 0.004 0.000 1.154 290 P CA 1.628 64.717 63.100 -0.019 0.000 0.841 290 P CB 0.007 31.707 31.700 0.001 0.000 0.788 291 K N -0.207 120.192 120.400 -0.002 0.000 2.026 291 K HA -0.063 4.263 4.320 0.009 0.000 0.208 291 K C 2.136 178.762 176.600 0.044 0.000 1.048 291 K CA 1.305 57.608 56.287 0.026 0.000 0.929 291 K CB -0.835 31.675 32.500 0.016 0.000 0.713 291 K HN -0.010 nan 8.250 nan 0.000 0.439 292 V N 1.286 121.170 119.914 -0.049 0.000 2.358 292 V HA -0.211 3.914 4.120 0.009 0.000 0.246 292 V C 2.174 178.327 176.094 0.099 0.000 1.047 292 V CA 2.001 64.252 62.300 -0.081 0.000 1.035 292 V CB -0.599 30.960 31.823 -0.441 0.000 0.658 292 V HN 0.395 nan 8.190 nan 0.000 0.452 293 T N -0.578 113.997 114.554 0.035 0.000 2.684 293 T HA -0.323 4.033 4.350 0.009 0.000 0.267 293 T C 1.914 176.726 174.700 0.188 0.000 1.036 293 T CA 2.069 64.232 62.100 0.106 0.000 1.148 293 T CB -0.259 68.632 68.868 0.039 0.000 0.863 293 T HN 0.412 nan 8.240 nan 0.000 0.436 294 Q N 0.195 120.084 119.800 0.149 0.000 2.002 294 Q HA -0.161 4.184 4.340 0.009 0.000 0.204 294 Q C 1.974 178.096 176.000 0.202 0.000 0.988 294 Q CA 1.804 57.697 55.803 0.149 0.000 0.843 294 Q CB -0.789 28.020 28.738 0.118 0.000 0.908 294 Q HN 0.684 nan 8.270 nan 0.000 0.420 295 Y N -0.647 119.729 120.300 0.127 0.000 2.151 295 Y HA -0.284 4.271 4.550 0.009 0.000 0.284 295 Y C 1.963 177.989 175.900 0.210 0.000 1.166 295 Y CA 2.188 60.383 58.100 0.158 0.000 1.163 295 Y CB -0.483 38.091 38.460 0.190 0.000 0.974 295 Y HN 0.428 nan 8.280 nan 0.000 0.511 296 W N 0.660 122.037 121.300 0.128 0.000 2.467 296 W HA -0.133 4.533 4.660 0.009 0.000 0.275 296 W C 1.542 178.057 176.519 -0.008 0.000 1.239 296 W CA 2.218 59.599 57.345 0.059 0.000 1.266 296 W CB 0.000 29.548 29.460 0.146 0.000 1.112 296 W HN 0.361 nan 8.180 nan 0.000 0.576 297 T N -3.640 110.979 114.554 0.107 0.000 2.964 297 T HA 0.158 4.513 4.350 0.009 0.000 0.250 297 T C 0.246 174.941 174.700 -0.008 0.000 0.982 297 T CA -0.004 62.118 62.100 0.038 0.000 0.959 297 T CB 0.613 69.571 68.868 0.149 0.000 1.141 297 T HN -0.248 nan 8.240 nan 0.000 0.494 298 E N 0.762 120.965 120.200 0.005 0.000 2.312 298 E HA 0.626 4.982 4.350 0.009 0.000 0.267 298 E C 0.355 176.940 176.600 -0.025 0.000 0.894 298 E CA 0.006 56.404 56.400 -0.004 0.000 0.773 298 E CB 1.856 31.572 29.700 0.027 0.000 1.241 298 E HN 0.614 nan 8.360 nan 0.000 0.432 299 G N 2.386 111.168 108.800 -0.030 0.000 2.660 299 G HA2 -0.183 3.782 3.960 0.009 0.000 0.247 299 G HA3 -0.183 3.782 3.960 0.009 0.000 0.247 299 G C -2.182 172.681 174.900 -0.063 0.000 1.328 299 G CA -0.419 44.664 45.100 -0.030 0.000 0.884 299 G HN 0.404 nan 8.290 nan 0.000 0.531 300 P HA 0.006 nan 4.420 nan 0.000 0.214 300 P C 2.330 179.568 177.300 -0.102 0.000 1.163 300 P CA 3.149 66.215 63.100 -0.057 0.000 0.883 300 P CB -0.183 31.503 31.700 -0.024 0.000 0.788 301 A N -0.175 122.559 122.820 -0.143 0.000 1.933 301 A HA -0.099 4.226 4.320 0.009 0.000 0.218 301 A C 2.329 179.720 177.584 -0.322 0.000 1.175 301 A CA 2.112 54.006 52.037 -0.239 0.000 0.628 301 A CB -1.590 17.183 19.000 -0.379 0.000 0.814 301 A HN 0.204 nan 8.150 nan 0.000 0.444 302 A N -0.293 122.329 122.820 -0.330 0.000 1.930 302 A HA -0.129 4.196 4.320 0.009 0.000 0.217 302 A C 1.910 179.350 177.584 -0.239 0.000 1.175 302 A CA 1.580 53.422 52.037 -0.325 0.000 0.627 302 A CB -0.428 18.419 19.000 -0.255 0.000 0.815 302 A HN 0.620 nan 8.150 nan 0.000 0.443 303 E N -0.832 119.268 120.200 -0.167 0.000 2.152 303 E HA -0.104 4.251 4.350 0.009 0.000 0.192 303 E C 1.852 178.379 176.600 -0.122 0.000 0.983 303 E CA 0.828 57.152 56.400 -0.126 0.000 0.818 303 E CB -0.151 29.496 29.700 -0.088 0.000 0.758 303 E HN 0.491 nan 8.360 nan 0.000 0.467 304 L N 0.888 122.036 121.223 -0.126 0.000 2.093 304 L HA -0.088 4.257 4.340 0.009 0.000 0.208 304 L C 2.123 178.917 176.870 -0.126 0.000 1.085 304 L CA 1.754 56.529 54.840 -0.107 0.000 0.755 304 L CB -0.508 41.495 42.059 -0.093 0.000 0.904 304 L HN 0.024 nan 8.230 nan 0.000 0.435 305 A N -0.742 121.970 122.820 -0.179 0.000 1.877 305 A HA -0.270 4.055 4.320 0.009 0.000 0.216 305 A C 2.337 179.811 177.584 -0.183 0.000 1.186 305 A CA 1.806 53.718 52.037 -0.207 0.000 0.620 305 A CB -0.770 18.032 19.000 -0.331 0.000 0.822 305 A HN 0.582 nan 8.150 nan 0.000 0.443 306 E N -0.593 119.496 120.200 -0.185 0.000 2.110 306 E HA -0.278 4.078 4.350 0.009 0.000 0.193 306 E C 2.240 178.773 176.600 -0.111 0.000 0.988 306 E CA 1.389 57.697 56.400 -0.152 0.000 0.804 306 E CB -0.152 29.465 29.700 -0.139 0.000 0.745 306 E HN 0.781 nan 8.360 nan 0.000 0.458 307 Q N 0.468 120.212 119.800 -0.093 0.000 2.050 307 Q HA -0.210 4.135 4.340 0.009 0.000 0.202 307 Q C 2.140 178.116 176.000 -0.041 0.000 0.980 307 Q CA 1.455 57.221 55.803 -0.063 0.000 0.840 307 Q CB -0.033 28.669 28.738 -0.059 0.000 0.898 307 Q HN 0.166 nan 8.270 nan 0.000 0.424 308 R N -0.190 120.282 120.500 -0.047 0.000 2.152 308 R HA -0.021 4.324 4.340 0.009 0.000 0.232 308 R C 1.834 178.167 176.300 0.054 0.000 1.117 308 R CA 0.941 57.033 56.100 -0.014 0.000 0.981 308 R CB 0.022 30.299 30.300 -0.038 0.000 0.870 308 R HN 0.353 nan 8.270 nan 0.000 0.451 309 L N -0.816 120.394 121.223 -0.021 0.000 2.640 309 L HA 0.199 4.545 4.340 0.009 0.000 0.230 309 L C 1.974 178.729 176.870 -0.193 0.000 1.123 309 L CA -0.122 54.658 54.840 -0.101 0.000 0.900 309 L CB 0.285 42.237 42.059 -0.178 0.000 1.146 309 L HN 0.253 nan 8.230 nan 0.000 0.484 310 G N 0.637 109.392 108.800 -0.075 0.000 2.485 310 G HA2 -0.300 3.665 3.960 0.009 0.000 0.221 310 G HA3 -0.300 3.665 3.960 0.009 0.000 0.221 310 G C 1.432 176.282 174.900 -0.084 0.000 1.115 310 G CA 0.913 45.964 45.100 -0.082 0.000 0.751 310 G HN 0.644 nan 8.290 nan 0.000 0.567 311 H N 0.668 119.694 119.070 -0.074 0.000 2.543 311 H HA -0.058 4.504 4.556 0.009 0.000 0.286 311 H C 1.977 177.262 175.328 -0.072 0.000 1.037 311 H CA 1.694 57.703 56.048 -0.064 0.000 1.250 311 H CB -0.694 29.034 29.762 -0.056 0.000 1.373 311 H HN 0.449 nan 8.280 nan 0.000 0.580 312 T N -3.969 110.235 114.554 -0.583 0.000 3.037 312 T HA 0.282 4.638 4.350 0.009 0.000 0.252 312 T C 1.839 176.389 174.700 -0.251 0.000 1.073 312 T CA 0.713 62.553 62.100 -0.432 0.000 1.091 312 T CB -0.242 68.310 68.868 -0.527 0.000 0.935 312 T HN 0.543 nan 8.240 nan 0.000 0.488 313 G N 1.749 110.420 108.800 -0.215 0.000 2.162 313 G HA2 -0.251 3.714 3.960 0.009 0.000 0.260 313 G HA3 -0.251 3.714 3.960 0.009 0.000 0.260 313 G C 0.059 174.845 174.900 -0.190 0.000 0.976 313 G CA 0.300 45.303 45.100 -0.161 0.000 0.655 313 G HN 0.581 nan 8.290 nan 0.000 0.533 314 M N 1.180 120.647 119.600 -0.222 0.000 2.200 314 M HA 0.286 4.772 4.480 0.009 0.000 0.355 314 M C -2.039 174.166 176.300 -0.158 0.000 1.283 314 M CA -1.445 53.727 55.300 -0.213 0.000 1.124 314 M CB 0.809 33.289 32.600 -0.200 0.000 1.625 314 M HN -0.100 nan 8.290 nan 0.000 0.463 315 P HA 0.049 nan 4.420 nan 0.000 0.238 315 P C 0.972 178.277 177.300 0.008 0.000 1.794 315 P CA -0.223 62.844 63.100 -0.055 0.000 1.088 315 P CB -0.439 31.243 31.700 -0.030 0.000 1.923 316 V N 1.719 121.589 119.914 -0.073 0.000 2.490 316 V HA -0.247 3.879 4.120 0.009 0.000 0.250 316 V C 1.914 177.944 176.094 -0.107 0.000 1.061 316 V CA 1.299 63.533 62.300 -0.110 0.000 1.064 316 V CB -1.077 30.612 31.823 -0.223 0.000 0.670 316 V HN 0.193 nan 8.190 nan 0.000 0.461 317 R N 0.161 120.596 120.500 -0.109 0.000 2.237 317 R HA 0.060 4.406 4.340 0.009 0.000 0.219 317 R C 2.438 178.774 176.300 0.060 0.000 1.080 317 R CA 1.265 57.314 56.100 -0.086 0.000 0.995 317 R CB -0.263 29.985 30.300 -0.088 0.000 0.875 317 R HN 0.558 nan 8.270 nan 0.000 0.462 318 R N -0.140 120.427 120.500 0.112 0.000 2.246 318 R HA 0.142 4.487 4.340 0.009 0.000 0.199 318 R C 0.393 176.863 176.300 0.283 0.000 0.984 318 R CA 0.272 56.489 56.100 0.195 0.000 1.015 318 R CB 0.155 30.580 30.300 0.208 0.000 0.930 318 R HN 0.087 nan 8.270 nan 0.000 0.475 319 M N 2.025 121.794 119.600 0.281 0.000 2.220 319 M HA 0.090 4.576 4.480 0.009 0.000 0.343 319 M C -0.341 176.227 176.300 0.448 0.000 1.470 319 M CA -0.009 55.486 55.300 0.326 0.000 1.161 319 M CB 1.207 33.876 32.600 0.115 0.000 1.737 319 M HN -0.136 nan 8.290 nan 0.000 0.464 320 V N 0.960 121.109 119.914 0.392 0.000 2.313 320 V HA 0.891 5.017 4.120 0.009 0.000 0.262 320 V C 0.034 176.277 176.094 0.248 0.000 1.011 320 V CA -0.461 62.031 62.300 0.321 0.000 0.858 320 V CB 0.251 32.236 31.823 0.271 0.000 1.104 320 V HN 1.086 nan 8.190 nan 0.000 0.456 321 G N 2.023 110.908 108.800 0.141 0.000 3.435 321 G HA2 0.133 4.098 3.960 0.009 0.000 0.683 321 G HA3 0.133 4.098 3.960 0.009 0.000 0.683 321 G C -1.210 173.751 174.900 0.102 0.000 1.189 321 G CA -0.117 45.045 45.100 0.104 0.000 1.069 321 G HN 1.139 nan 8.290 nan 0.000 0.508 322 Q N 0.706 120.538 119.800 0.053 0.000 2.377 322 Q HA 0.681 5.026 4.340 0.009 0.000 0.279 322 Q C -0.761 175.272 176.000 0.057 0.000 1.049 322 Q CA -1.005 54.839 55.803 0.067 0.000 0.825 322 Q CB 1.939 30.765 28.738 0.147 0.000 1.401 322 Q HN 1.214 nan 8.270 nan 0.000 0.404 323 H N 1.572 120.672 119.070 0.049 0.000 2.717 323 H HA 0.792 5.353 4.556 0.009 0.000 0.366 323 H C -1.354 174.001 175.328 0.045 0.000 1.132 323 H CA -0.894 55.161 56.048 0.012 0.000 1.180 323 H CB 1.765 31.475 29.762 -0.086 0.000 1.678 323 H HN 0.634 nan 8.280 nan 0.000 0.537 324 M N 2.131 121.781 119.600 0.082 0.000 2.421 324 M HA 0.490 4.975 4.480 0.009 0.000 0.287 324 M C -1.742 174.475 176.300 -0.139 0.000 1.183 324 M CA -0.269 54.974 55.300 -0.096 0.000 0.916 324 M CB 2.587 34.983 32.600 -0.341 0.000 1.701 324 M HN 0.855 nan 8.290 nan 0.000 0.470 325 T N 4.625 119.203 114.554 0.039 0.000 2.812 325 T HA 0.551 4.907 4.350 0.009 0.000 0.282 325 T C -0.699 174.112 174.700 0.185 0.000 0.990 325 T CA -0.515 61.655 62.100 0.116 0.000 0.960 325 T CB 1.072 70.094 68.868 0.256 0.000 0.948 325 T HN 0.425 nan 8.240 nan 0.000 0.438 326 I N 3.968 124.670 120.570 0.220 0.000 2.301 326 I HA 0.267 4.442 4.170 0.009 0.000 0.292 326 I C 0.255 176.696 176.117 0.541 0.000 1.046 326 I CA -0.840 60.675 61.300 0.359 0.000 1.282 326 I CB 0.040 38.230 38.000 0.317 0.000 1.409 326 I HN 0.650 nan 8.210 nan 0.000 0.484 327 F N 10.281 130.579 119.950 0.580 0.000 2.572 327 F HA 0.143 4.676 4.527 0.010 0.000 0.370 327 F C -1.267 174.797 175.800 0.440 0.000 1.103 327 F CA -0.642 57.576 58.000 0.363 0.000 1.286 327 F CB 0.769 39.836 39.000 0.111 0.000 1.105 327 F HN 0.378 nan 8.300 nan 0.000 0.583 328 P HA -0.009 nan 4.420 nan 0.000 0.218 328 P C 0.440 177.649 177.300 -0.150 0.000 1.151 328 P CA 1.401 63.923 63.100 -0.962 0.000 0.850 328 P CB 0.138 31.009 31.700 -1.382 0.000 0.801 329 T N -4.488 110.092 114.554 0.043 0.000 3.288 329 T HA 0.239 4.594 4.350 0.009 0.000 0.293 329 T C 0.052 174.850 174.700 0.164 0.000 1.008 329 T CA -0.478 61.794 62.100 0.286 0.000 0.929 329 T CB -1.482 67.519 68.868 0.221 0.000 1.152 329 T HN 0.071 nan 8.240 nan 0.000 0.517 330 C N 2.387 121.799 119.300 0.185 0.000 2.251 330 C HA 0.810 5.275 4.460 0.009 0.000 0.323 330 C C -0.183 174.881 174.990 0.123 0.000 1.241 330 C CA -0.133 58.963 59.018 0.129 0.000 1.601 330 C CB -0.828 27.107 27.740 0.325 0.000 2.251 330 C HN 0.565 nan 8.230 nan 0.000 0.488 331 S N 4.512 120.178 115.700 -0.057 0.000 2.568 331 S HA 0.969 5.444 4.470 0.009 0.000 0.293 331 S C -0.913 173.687 174.600 -0.001 0.000 1.089 331 S CA -0.382 57.777 58.200 -0.069 0.000 0.945 331 S CB 1.427 64.593 63.200 -0.057 0.000 1.077 331 S HN 0.896 nan 8.310 nan 0.000 0.485 332 F N -0.787 119.288 119.950 0.208 0.000 2.713 332 F HA 0.658 5.190 4.527 0.009 0.000 0.311 332 F C -1.973 173.955 175.800 0.213 0.000 1.141 332 F CA -1.390 56.689 58.000 0.132 0.000 0.939 332 F CB 0.900 39.920 39.000 0.034 0.000 1.325 332 F HN 0.302 nan 8.300 nan 0.000 0.453 333 L N 1.961 123.387 121.223 0.338 0.000 2.408 333 L HA 0.381 4.726 4.340 0.009 0.000 0.257 333 L C -2.158 174.781 176.870 0.115 0.000 1.053 333 L CA -1.629 53.302 54.840 0.152 0.000 0.922 333 L CB 1.331 43.340 42.059 -0.084 0.000 1.261 333 L HN 0.384 nan 8.230 nan 0.000 0.458 334 P HA -0.259 nan 4.420 nan 0.000 0.216 334 P C 1.532 178.696 177.300 -0.226 0.000 1.154 334 P CA 1.634 64.830 63.100 0.159 0.000 0.865 334 P CB 0.418 32.311 31.700 0.322 0.000 0.789 335 A N -0.391 122.109 122.820 -0.534 0.000 1.968 335 A HA -0.130 4.195 4.320 0.009 0.000 0.217 335 A C 1.951 179.182 177.584 -0.589 0.000 1.169 335 A CA 1.824 53.041 52.037 -1.366 0.000 0.638 335 A CB -1.153 17.180 19.000 -1.111 0.000 0.812 335 A HN 0.222 nan 8.150 nan 0.000 0.446 336 M N -3.786 115.698 119.600 -0.193 0.000 2.414 336 M HA 0.260 4.745 4.480 0.009 0.000 0.251 336 M C 0.077 176.524 176.300 0.244 0.000 1.116 336 M CA 0.672 56.025 55.300 0.089 0.000 1.056 336 M CB -0.355 32.285 32.600 0.067 0.000 1.388 336 M HN 0.210 nan 8.290 nan 0.000 0.487 337 N N 2.146 120.883 118.700 0.061 0.000 2.776 337 N HA -0.161 4.585 4.740 0.009 0.000 0.250 337 N C -0.585 174.905 175.510 -0.034 0.000 1.112 337 N CA 0.611 53.649 53.050 -0.020 0.000 0.733 337 N CB -1.954 36.417 38.487 -0.193 0.000 1.097 337 N HN 0.672 nan 8.380 nan 0.000 0.558 338 N N 0.622 119.306 118.700 -0.026 0.000 2.458 338 N HA 0.328 5.074 4.740 0.009 0.000 0.270 338 N C -0.701 174.748 175.510 -0.103 0.000 1.102 338 N CA 0.041 53.045 53.050 -0.077 0.000 0.967 338 N CB 0.526 38.895 38.487 -0.196 0.000 1.078 338 N HN 0.091 nan 8.380 nan 0.000 0.471 339 I N 3.409 123.812 120.570 -0.279 0.000 2.509 339 I HA 0.403 4.579 4.170 0.009 0.000 0.293 339 I C -0.110 175.743 176.117 -0.440 0.000 1.020 339 I CA -0.578 60.492 61.300 -0.383 0.000 1.088 339 I CB 1.719 39.223 38.000 -0.826 0.000 1.267 339 I HN 0.428 nan 8.210 nan 0.000 0.430 340 R N 6.111 126.337 120.500 -0.456 0.000 2.686 340 R HA 0.808 5.153 4.340 0.009 0.000 0.283 340 R C -1.467 174.348 176.300 -0.807 0.000 0.978 340 R CA -0.799 54.883 56.100 -0.697 0.000 0.897 340 R CB 1.800 31.423 30.300 -1.129 0.000 1.192 340 R HN 0.415 nan 8.270 nan 0.000 0.457 341 I N 1.516 121.683 120.570 -0.672 0.000 2.354 341 I HA 0.333 4.508 4.170 0.009 0.000 0.292 341 I C -0.763 174.843 176.117 -0.852 0.000 0.989 341 I CA -0.738 60.148 61.300 -0.691 0.000 1.188 341 I CB 1.110 38.816 38.000 -0.490 0.000 1.342 341 I HN 0.470 nan 8.210 nan 0.000 0.457 342 W N 4.916 125.995 121.300 -0.368 0.000 2.316 342 W HA 0.380 5.044 4.660 0.007 0.000 0.308 342 W C 0.003 176.264 176.519 -0.432 0.000 1.106 342 W CA -0.613 56.547 57.345 -0.308 0.000 1.262 342 W CB 0.322 29.721 29.460 -0.102 0.000 1.233 342 W HN 0.345 nan 8.180 nan 0.000 0.447 343 H N 4.527 123.538 119.070 -0.099 0.000 2.640 343 H HA 0.225 4.787 4.556 0.009 0.000 0.297 343 H C -2.025 173.176 175.328 -0.211 0.000 1.073 343 H CA -2.283 53.587 56.048 -0.297 0.000 1.305 343 H CB 0.773 30.215 29.762 -0.533 0.000 1.404 343 H HN 0.089 nan 8.280 nan 0.000 0.459 344 P HA 0.137 nan 4.420 nan 0.000 0.271 344 P C 0.181 177.461 177.300 -0.034 0.000 1.218 344 P CA -0.456 62.601 63.100 -0.073 0.000 0.780 344 P CB 1.324 32.844 31.700 -0.301 0.000 0.901 345 R N 1.551 122.055 120.500 0.006 0.000 2.647 345 R HA 0.464 4.809 4.340 0.009 0.000 0.295 345 R C 0.465 176.643 176.300 -0.202 0.000 1.267 345 R CA -0.173 55.891 56.100 -0.060 0.000 1.386 345 R CB 0.335 30.603 30.300 -0.053 0.000 1.309 345 R HN 0.949 nan 8.270 nan 0.000 0.692 346 G N 1.766 110.207 108.800 -0.599 0.000 2.661 346 G HA2 -0.185 3.780 3.960 0.009 0.000 0.685 346 G HA3 -0.185 3.780 3.960 0.009 0.000 0.685 346 G C -2.106 172.238 174.900 -0.927 0.000 1.298 346 G CA -0.733 43.652 45.100 -1.192 0.000 0.855 346 G HN 0.009 nan 8.290 nan 0.000 0.560 347 P HA -0.023 nan 4.420 nan 0.000 0.222 347 P C 0.839 178.105 177.300 -0.055 0.000 1.147 347 P CA 1.197 64.201 63.100 -0.162 0.000 0.790 347 P CB 0.062 31.739 31.700 -0.038 0.000 0.780 348 N N -0.351 118.302 118.700 -0.077 0.000 2.214 348 N HA 0.106 4.852 4.740 0.009 0.000 0.214 348 N C 0.126 175.647 175.510 0.018 0.000 1.132 348 N CA 0.203 53.252 53.050 -0.002 0.000 0.856 348 N CB 1.260 39.747 38.487 0.001 0.000 1.020 348 N HN 0.349 nan 8.380 nan 0.000 0.509 349 E N 0.853 121.057 120.200 0.006 0.000 2.375 349 E HA 0.414 4.769 4.350 0.009 0.000 0.280 349 E C -1.420 175.219 176.600 0.065 0.000 0.972 349 E CA -0.605 55.820 56.400 0.041 0.000 0.782 349 E CB 2.178 31.888 29.700 0.018 0.000 1.229 349 E HN 0.088 nan 8.360 nan 0.000 0.439 350 I N -1.136 119.495 120.570 0.101 0.000 2.934 350 I HA 0.595 4.771 4.170 0.009 0.000 0.306 350 I C -0.759 175.431 176.117 0.121 0.000 1.110 350 I CA -0.958 60.412 61.300 0.117 0.000 1.019 350 I CB 2.243 40.340 38.000 0.163 0.000 1.227 350 I HN 0.361 nan 8.210 nan 0.000 0.434 351 E N 2.377 122.645 120.200 0.113 0.000 2.191 351 E HA 0.536 4.892 4.350 0.009 0.000 0.278 351 E C -1.238 175.437 176.600 0.125 0.000 0.972 351 E CA -0.921 55.575 56.400 0.160 0.000 0.804 351 E CB 2.721 32.582 29.700 0.268 0.000 1.110 351 E HN 0.419 nan 8.360 nan 0.000 0.394 352 V N 3.253 123.132 119.914 -0.059 0.000 2.370 352 V HA 0.267 4.393 4.120 0.009 0.000 0.279 352 V C -0.980 175.006 176.094 -0.179 0.000 1.029 352 V CA -0.772 61.330 62.300 -0.330 0.000 0.870 352 V CB 0.326 31.560 31.823 -0.982 0.000 0.984 352 V HN 0.598 nan 8.190 nan 0.000 0.451 353 W N 3.243 124.298 121.300 -0.408 0.000 2.471 353 W HA 0.806 5.470 4.660 0.007 0.000 0.318 353 W C 0.017 176.442 176.519 -0.156 0.000 1.034 353 W CA -0.959 56.281 57.345 -0.175 0.000 1.224 353 W CB 1.790 31.250 29.460 -0.001 0.000 1.335 353 W HN 0.666 nan 8.180 nan 0.000 0.452 354 A N 4.798 127.732 122.820 0.190 0.000 2.414 354 A HA 0.965 5.290 4.320 0.009 0.000 0.306 354 A C -1.411 176.380 177.584 0.347 0.000 1.054 354 A CA -0.573 51.573 52.037 0.182 0.000 0.724 354 A CB 1.170 20.319 19.000 0.248 0.000 1.267 354 A HN 0.628 nan 8.150 nan 0.000 0.418 355 F N -0.403 119.615 119.950 0.114 0.000 2.715 355 F HA 0.903 5.435 4.527 0.008 0.000 0.318 355 F C -0.272 175.591 175.800 0.105 0.000 1.141 355 F CA -0.380 57.698 58.000 0.130 0.000 0.950 355 F CB 1.597 40.705 39.000 0.180 0.000 1.374 355 F HN 0.682 nan 8.300 nan 0.000 0.477 356 T N 0.536 115.202 114.554 0.188 0.000 2.900 356 T HA 0.727 5.082 4.350 0.009 0.000 0.295 356 T C -1.502 173.216 174.700 0.030 0.000 1.044 356 T CA -0.694 61.420 62.100 0.023 0.000 0.995 356 T CB 1.548 70.463 68.868 0.078 0.000 1.072 356 T HN 0.824 nan 8.240 nan 0.000 0.473 357 L N 3.340 124.502 121.223 -0.101 0.000 2.334 357 L HA 0.821 5.166 4.340 0.009 0.000 0.276 357 L C -0.077 176.632 176.870 -0.267 0.000 1.014 357 L CA -1.302 53.442 54.840 -0.161 0.000 0.815 357 L CB 2.010 43.978 42.059 -0.152 0.000 1.268 357 L HN 0.750 nan 8.230 nan 0.000 0.428 358 V N -2.162 117.605 119.914 -0.245 0.000 2.960 358 V HA 0.518 4.644 4.120 0.009 0.000 0.315 358 V C -0.651 175.358 176.094 -0.143 0.000 1.087 358 V CA -1.071 61.056 62.300 -0.287 0.000 0.982 358 V CB 1.970 33.658 31.823 -0.224 0.000 1.039 358 V HN 0.543 nan 8.190 nan 0.000 0.437 359 D N 2.100 122.461 120.400 -0.064 0.000 2.493 359 D HA 0.299 4.945 4.640 0.009 0.000 0.240 359 D C 1.194 177.497 176.300 0.005 0.000 1.142 359 D CA 0.859 54.877 54.000 0.029 0.000 0.872 359 D CB 1.688 42.586 40.800 0.163 0.000 1.173 359 D HN 0.920 nan 8.370 nan 0.000 0.467 360 A N 3.223 126.045 122.820 0.003 0.000 1.972 360 A HA -0.194 4.131 4.320 0.009 0.000 0.219 360 A C 1.270 178.860 177.584 0.011 0.000 1.169 360 A CA 1.431 53.465 52.037 -0.004 0.000 0.635 360 A CB -0.113 18.887 19.000 -0.000 0.000 0.810 360 A HN 0.597 nan 8.150 nan 0.000 0.446 361 D N -0.636 119.784 120.400 0.033 0.000 2.427 361 D HA 0.441 5.086 4.640 0.009 0.000 0.224 361 D C 0.342 176.687 176.300 0.074 0.000 1.157 361 D CA 0.266 54.292 54.000 0.044 0.000 0.828 361 D CB -0.562 40.263 40.800 0.040 0.000 0.974 361 D HN 0.330 nan 8.370 nan 0.000 0.498 362 A N 1.191 124.055 122.820 0.073 0.000 2.425 362 A HA 0.477 4.803 4.320 0.009 0.000 0.249 362 A C -2.188 175.407 177.584 0.018 0.000 1.084 362 A CA -1.045 51.033 52.037 0.067 0.000 0.781 362 A CB -0.101 18.873 19.000 -0.044 0.000 1.019 362 A HN 0.074 nan 8.150 nan 0.000 0.490 363 P HA 0.100 nan 4.420 nan 0.000 0.266 363 P C 0.941 178.236 177.300 -0.009 0.000 1.193 363 P CA 0.750 63.860 63.100 0.016 0.000 0.770 363 P CB 0.605 32.324 31.700 0.032 0.000 0.836 364 A N 3.120 125.941 122.820 0.003 0.000 1.917 364 A HA -0.267 4.058 4.320 0.009 0.000 0.219 364 A C 1.873 179.459 177.584 0.002 0.000 1.182 364 A CA 1.975 54.014 52.037 0.002 0.000 0.633 364 A CB -1.155 17.848 19.000 0.006 0.000 0.819 364 A HN 0.603 nan 8.150 nan 0.000 0.448 365 E N -0.010 120.192 120.200 0.003 0.000 2.097 365 E HA -0.184 4.172 4.350 0.009 0.000 0.196 365 E C 1.830 178.428 176.600 -0.004 0.000 1.000 365 E CA 1.429 57.832 56.400 0.004 0.000 0.804 365 E CB -0.285 29.421 29.700 0.010 0.000 0.740 365 E HN 0.573 nan 8.360 nan 0.000 0.454 366 I N 1.085 121.634 120.570 -0.035 0.000 2.252 366 I HA -0.211 3.964 4.170 0.009 0.000 0.245 366 I C 1.902 178.048 176.117 0.048 0.000 1.102 366 I CA 1.376 62.633 61.300 -0.073 0.000 1.385 366 I CB -0.861 36.956 38.000 -0.305 0.000 1.064 366 I HN 0.112 nan 8.210 nan 0.000 0.414 367 K N 0.477 120.899 120.400 0.036 0.000 2.063 367 K HA -0.247 4.078 4.320 0.009 0.000 0.208 367 K C 2.034 178.691 176.600 0.095 0.000 1.048 367 K CA 1.610 57.943 56.287 0.077 0.000 0.928 367 K CB -0.128 32.383 32.500 0.018 0.000 0.713 367 K HN 0.143 nan 8.250 nan 0.000 0.442 368 E N 1.422 121.653 120.200 0.052 0.000 2.077 368 E HA -0.189 4.166 4.350 0.009 0.000 0.193 368 E C 1.785 178.412 176.600 0.045 0.000 0.989 368 E CA 1.428 57.850 56.400 0.038 0.000 0.800 368 E CB 0.030 29.739 29.700 0.014 0.000 0.746 368 E HN 0.146 nan 8.360 nan 0.000 0.452 369 E N -0.358 119.872 120.200 0.051 0.000 2.051 369 E HA -0.196 4.160 4.350 0.009 0.000 0.192 369 E C 2.139 178.804 176.600 0.108 0.000 0.991 369 E CA 1.131 57.575 56.400 0.073 0.000 0.799 369 E CB -0.572 29.145 29.700 0.029 0.000 0.748 369 E HN 0.486 nan 8.360 nan 0.000 0.449 370 Y N 0.942 121.280 120.300 0.064 0.000 2.165 370 Y HA -0.217 4.339 4.550 0.009 0.000 0.286 370 Y C 2.807 178.752 175.900 0.073 0.000 1.155 370 Y CA 1.734 59.874 58.100 0.067 0.000 1.164 370 Y CB -0.057 38.416 38.460 0.021 0.000 0.978 370 Y HN -0.013 nan 8.280 nan 0.000 0.513 371 R N 0.373 120.994 120.500 0.203 0.000 2.070 371 R HA -0.174 4.171 4.340 0.009 0.000 0.233 371 R C 2.354 178.692 176.300 0.065 0.000 1.137 371 R CA 1.542 57.714 56.100 0.120 0.000 0.945 371 R CB -0.159 30.185 30.300 0.074 0.000 0.845 371 R HN 0.277 nan 8.270 nan 0.000 0.430 372 R N -0.783 119.713 120.500 -0.007 0.000 2.083 372 R HA -0.140 4.205 4.340 0.009 0.000 0.237 372 R C 2.245 178.439 176.300 -0.177 0.000 1.137 372 R CA 1.564 57.581 56.100 -0.139 0.000 0.951 372 R CB -0.458 29.674 30.300 -0.280 0.000 0.851 372 R HN 0.489 nan 8.270 nan 0.000 0.434 373 H N -0.193 118.875 119.070 -0.002 0.000 2.470 373 H HA 0.064 4.625 4.556 0.009 0.000 0.289 373 H C 1.753 177.077 175.328 -0.007 0.000 1.033 373 H CA 0.507 56.535 56.048 -0.034 0.000 1.331 373 H CB 0.011 29.732 29.762 -0.068 0.000 1.414 373 H HN 0.283 nan 8.280 nan 0.000 0.545 374 N N 0.901 119.721 118.700 0.200 0.000 2.084 374 N HA -0.103 4.642 4.740 0.009 0.000 0.190 374 N C 2.078 177.684 175.510 0.160 0.000 1.030 374 N CA 0.823 54.034 53.050 0.267 0.000 0.849 374 N CB 0.015 38.675 38.487 0.289 0.000 1.012 374 N HN 0.271 nan 8.380 nan 0.000 0.423 375 I N 1.233 121.856 120.570 0.087 0.000 2.118 375 I HA -0.298 3.878 4.170 0.009 0.000 0.241 375 I C 2.740 178.843 176.117 -0.024 0.000 1.070 375 I CA 1.172 62.492 61.300 0.032 0.000 1.327 375 I CB -0.293 37.710 38.000 0.005 0.000 1.034 375 I HN 0.130 nan 8.210 nan 0.000 0.405 376 R N 0.837 121.304 120.500 -0.054 0.000 2.105 376 R HA -0.176 4.169 4.340 0.009 0.000 0.239 376 R C 1.978 178.213 176.300 -0.108 0.000 1.135 376 R CA 1.788 57.843 56.100 -0.074 0.000 0.967 376 R CB -0.086 30.172 30.300 -0.069 0.000 0.861 376 R HN 0.447 nan 8.270 nan 0.000 0.442 377 N N -1.063 117.503 118.700 -0.224 0.000 2.436 377 N HA -0.019 4.726 4.740 0.009 0.000 0.178 377 N C 0.509 175.633 175.510 -0.643 0.000 1.026 377 N CA 0.938 53.651 53.050 -0.562 0.000 0.880 377 N CB 0.293 38.065 38.487 -1.192 0.000 1.061 377 N HN 0.151 nan 8.380 nan 0.000 0.434 378 F N 0.320 120.336 119.950 0.111 0.000 2.729 378 F HA 0.315 4.847 4.527 0.008 0.000 0.315 378 F C 1.172 177.060 175.800 0.147 0.000 1.102 378 F CA -0.744 57.358 58.000 0.169 0.000 1.204 378 F CB -0.208 38.910 39.000 0.195 0.000 1.052 378 F HN -0.224 nan 8.300 nan 0.000 0.551 379 S N 0.709 116.470 115.700 0.102 0.000 2.617 379 S HA 0.491 4.966 4.470 0.009 0.000 0.259 379 S C 1.786 176.071 174.600 -0.525 0.000 1.301 379 S CA 0.111 58.233 58.200 -0.130 0.000 0.984 379 S CB 1.232 64.376 63.200 -0.094 0.000 0.954 379 S HN 0.219 nan 8.310 nan 0.000 0.572 380 A N 1.287 123.479 122.820 -1.047 0.000 2.024 380 A HA 0.122 4.448 4.320 0.009 0.000 0.220 380 A C 1.927 179.218 177.584 -0.489 0.000 1.164 380 A CA 1.641 52.966 52.037 -1.186 0.000 0.643 380 A CB -1.463 16.828 19.000 -1.183 0.000 0.806 380 A HN 1.164 nan 8.150 nan 0.000 0.451 381 G N -0.521 108.093 108.800 -0.309 0.000 3.141 381 G HA2 0.393 4.358 3.960 0.009 0.000 0.218 381 G HA3 0.393 4.358 3.960 0.009 0.000 0.218 381 G C 0.715 175.540 174.900 -0.124 0.000 1.170 381 G CA 0.401 45.398 45.100 -0.173 0.000 0.769 381 G HN 0.717 nan 8.290 nan 0.000 0.546 382 G N 0.169 108.895 108.800 -0.124 0.000 2.432 382 G HA2 0.298 4.263 3.960 0.009 0.000 0.239 382 G HA3 0.298 4.263 3.960 0.009 0.000 0.239 382 G C 1.310 176.186 174.900 -0.039 0.000 1.291 382 G CA 0.259 45.316 45.100 -0.072 0.000 0.863 382 G HN 0.584 nan 8.290 nan 0.000 0.560 383 V N 0.519 120.409 119.914 -0.041 0.000 2.867 383 V HA -0.051 4.074 4.120 0.009 0.000 0.260 383 V C 1.857 177.884 176.094 -0.111 0.000 1.099 383 V CA 1.368 63.629 62.300 -0.064 0.000 1.122 383 V CB -0.891 30.894 31.823 -0.064 0.000 0.708 383 V HN 0.521 nan 8.190 nan 0.000 0.490 384 F N 0.931 120.781 119.950 -0.166 0.000 2.222 384 F HA 0.220 4.752 4.527 0.008 0.000 0.285 384 F C 2.464 178.338 175.800 0.124 0.000 1.068 384 F CA 1.410 59.336 58.000 -0.123 0.000 1.265 384 F CB -0.702 38.080 39.000 -0.364 0.000 1.087 384 F HN 0.176 nan 8.300 nan 0.000 0.511 385 E N 0.796 121.194 120.200 0.330 0.000 2.086 385 E HA -0.286 4.070 4.350 0.009 0.000 0.200 385 E C 2.002 178.699 176.600 0.161 0.000 1.012 385 E CA 1.951 58.545 56.400 0.323 0.000 0.812 385 E CB -0.427 29.443 29.700 0.283 0.000 0.743 385 E HN 0.438 nan 8.360 nan 0.000 0.453 386 Q N -0.342 119.494 119.800 0.060 0.000 2.118 386 Q HA -0.223 4.122 4.340 0.009 0.000 0.211 386 Q C 1.688 177.676 176.000 -0.021 0.000 0.998 386 Q CA 1.834 57.635 55.803 -0.004 0.000 0.872 386 Q CB -0.196 28.519 28.738 -0.038 0.000 0.925 386 Q HN 0.432 nan 8.270 nan 0.000 0.414 387 D N -0.101 120.292 120.400 -0.012 0.000 2.249 387 D HA -0.081 4.565 4.640 0.009 0.000 0.205 387 D C 1.308 177.481 176.300 -0.212 0.000 0.962 387 D CA 0.590 54.528 54.000 -0.104 0.000 0.860 387 D CB -0.146 40.572 40.800 -0.137 0.000 0.955 387 D HN 0.197 nan 8.370 nan 0.000 0.505 388 D N 0.776 121.062 120.400 -0.189 0.000 2.092 388 D HA -0.119 4.527 4.640 0.009 0.000 0.193 388 D C 2.187 177.986 176.300 -0.834 0.000 0.994 388 D CA 1.417 55.038 54.000 -0.630 0.000 0.828 388 D CB -0.489 39.953 40.800 -0.597 0.000 0.963 388 D HN 0.246 nan 8.370 nan 0.000 0.450 389 G N 0.764 109.349 108.800 -0.358 0.000 2.442 389 G HA2 -0.314 3.652 3.960 0.009 0.000 0.219 389 G HA3 -0.314 3.652 3.960 0.009 0.000 0.219 389 G C 1.582 176.453 174.900 -0.048 0.000 1.141 389 G CA 1.158 46.222 45.100 -0.060 0.000 0.763 389 G HN 0.267 nan 8.290 nan 0.000 0.554 390 E N 1.200 121.340 120.200 -0.101 0.000 2.085 390 E HA -0.137 4.219 4.350 0.009 0.000 0.194 390 E C 2.349 178.883 176.600 -0.111 0.000 0.994 390 E CA 1.501 57.851 56.400 -0.084 0.000 0.801 390 E CB -0.264 29.380 29.700 -0.093 0.000 0.743 390 E HN 0.340 nan 8.360 nan 0.000 0.453 391 N N -0.071 118.509 118.700 -0.200 0.000 2.028 391 N HA -0.154 4.591 4.740 0.009 0.000 0.194 391 N C 1.543 177.001 175.510 -0.087 0.000 1.050 391 N CA 1.516 54.455 53.050 -0.185 0.000 0.848 391 N CB -0.747 37.581 38.487 -0.265 0.000 1.038 391 N HN 0.328 nan 8.380 nan 0.000 0.423 392 W N 1.602 122.785 121.300 -0.196 0.000 2.321 392 W HA -0.060 4.604 4.660 0.007 0.000 0.306 392 W C 2.371 178.756 176.519 -0.223 0.000 1.217 392 W CA 0.216 57.391 57.345 -0.283 0.000 1.257 392 W CB -1.393 27.979 29.460 -0.147 0.000 1.145 392 W HN -0.132 nan 8.180 nan 0.000 0.509 393 V N 0.686 120.668 119.914 0.113 0.000 2.287 393 V HA -0.288 3.838 4.120 0.009 0.000 0.248 393 V C 2.446 178.536 176.094 -0.006 0.000 1.053 393 V CA 2.244 64.580 62.300 0.060 0.000 1.027 393 V CB -0.701 31.158 31.823 0.060 0.000 0.646 393 V HN 0.019 nan 8.190 nan 0.000 0.447 394 E N -0.290 119.886 120.200 -0.040 0.000 2.106 394 E HA -0.112 4.244 4.350 0.009 0.000 0.192 394 E C 2.111 178.650 176.600 -0.102 0.000 0.984 394 E CA 1.100 57.462 56.400 -0.062 0.000 0.806 394 E CB -0.302 29.357 29.700 -0.068 0.000 0.750 394 E HN 0.599 nan 8.360 nan 0.000 0.458 395 I N 0.789 121.252 120.570 -0.179 0.000 2.127 395 I HA -0.327 3.849 4.170 0.009 0.000 0.241 395 I C 2.634 178.628 176.117 -0.205 0.000 1.075 395 I CA 1.318 62.441 61.300 -0.296 0.000 1.334 395 I CB -0.255 37.339 38.000 -0.677 0.000 1.040 395 I HN 0.087 nan 8.210 nan 0.000 0.405 396 Q N 1.346 121.055 119.800 -0.151 0.000 2.124 396 Q HA -0.252 4.094 4.340 0.009 0.000 0.202 396 Q C 2.015 178.018 176.000 0.006 0.000 0.977 396 Q CA 1.789 57.587 55.803 -0.009 0.000 0.850 396 Q CB -0.156 28.610 28.738 0.045 0.000 0.901 396 Q HN 0.224 nan 8.270 nan 0.000 0.429 397 K N -0.568 119.825 120.400 -0.011 0.000 2.063 397 K HA -0.076 4.249 4.320 0.009 0.000 0.208 397 K C 1.853 178.451 176.600 -0.004 0.000 1.048 397 K CA 1.913 58.199 56.287 -0.001 0.000 0.928 397 K CB -1.050 31.446 32.500 -0.006 0.000 0.713 397 K HN 0.285 nan 8.250 nan 0.000 0.442 398 G N 0.820 109.605 108.800 -0.024 0.000 2.422 398 G HA2 -0.198 3.768 3.960 0.009 0.000 0.218 398 G HA3 -0.198 3.768 3.960 0.009 0.000 0.218 398 G C 1.410 176.312 174.900 0.002 0.000 1.146 398 G CA 0.960 46.048 45.100 -0.020 0.000 0.769 398 G HN 0.329 nan 8.290 nan 0.000 0.547 399 L N -0.024 121.207 121.223 0.014 0.000 2.450 399 L HA 0.005 4.350 4.340 0.009 0.000 0.224 399 L C 2.939 179.840 176.870 0.052 0.000 1.149 399 L CA 0.303 55.170 54.840 0.044 0.000 0.816 399 L CB -0.250 41.859 42.059 0.083 0.000 0.932 399 L HN 0.209 nan 8.230 nan 0.000 0.449 400 R N 0.321 120.848 120.500 0.045 0.000 2.152 400 R HA -0.025 4.320 4.340 0.009 0.000 0.232 400 R C 1.262 177.601 176.300 0.065 0.000 1.117 400 R CA 0.664 56.796 56.100 0.053 0.000 0.981 400 R CB -0.450 29.875 30.300 0.043 0.000 0.870 400 R HN 0.323 nan 8.270 nan 0.000 0.451 401 G N -0.511 108.323 108.800 0.056 0.000 2.442 401 G HA2 -0.059 3.907 3.960 0.009 0.000 0.249 401 G HA3 -0.059 3.907 3.960 0.009 0.000 0.249 401 G C 0.003 174.960 174.900 0.096 0.000 1.263 401 G CA -0.455 44.689 45.100 0.075 0.000 0.846 401 G HN 0.148 nan 8.290 nan 0.000 0.555 402 Y N 1.747 122.061 120.300 0.022 0.000 2.070 402 Y HA -0.148 4.407 4.550 0.008 0.000 0.280 402 Y C 2.535 178.449 175.900 0.023 0.000 1.148 402 Y CA 2.081 60.195 58.100 0.024 0.000 1.125 402 Y CB 0.157 38.629 38.460 0.019 0.000 0.975 402 Y HN 0.380 nan 8.280 nan 0.000 0.492 403 K N 0.453 120.800 120.400 -0.089 0.000 2.209 403 K HA -0.059 4.267 4.320 0.009 0.000 0.204 403 K C 2.222 178.733 176.600 -0.147 0.000 1.048 403 K CA 1.010 57.193 56.287 -0.174 0.000 0.940 403 K CB -0.822 31.678 32.500 -0.001 0.000 0.729 403 K HN 0.478 nan 8.250 nan 0.000 0.451 404 A N 1.282 124.054 122.820 -0.080 0.000 2.067 404 A HA -0.117 4.208 4.320 0.009 0.000 0.219 404 A C 1.658 179.206 177.584 -0.060 0.000 1.158 404 A CA 1.263 53.269 52.037 -0.051 0.000 0.661 404 A CB -0.093 18.897 19.000 -0.017 0.000 0.801 404 A HN 0.225 nan 8.150 nan 0.000 0.452 405 K N -0.150 120.186 120.400 -0.105 0.000 2.373 405 K HA 0.066 4.391 4.320 0.009 0.000 0.202 405 K C 1.356 177.871 176.600 -0.141 0.000 1.025 405 K CA 0.652 56.889 56.287 -0.083 0.000 1.115 405 K CB 0.359 32.837 32.500 -0.037 0.000 0.858 405 K HN 0.547 nan 8.250 nan 0.000 0.525 406 S N -0.231 115.337 115.700 -0.219 0.000 2.548 406 S HA 0.100 4.575 4.470 0.009 0.000 0.215 406 S C 0.556 175.083 174.600 -0.122 0.000 0.976 406 S CA -0.215 57.839 58.200 -0.243 0.000 0.908 406 S CB 0.239 63.202 63.200 -0.395 0.000 0.781 406 S HN 0.121 nan 8.310 nan 0.000 0.519 407 Q N 1.504 121.251 119.800 -0.087 0.000 2.359 407 Q HA 0.486 4.831 4.340 0.009 0.000 0.274 407 Q C -2.925 173.049 176.000 -0.043 0.000 1.074 407 Q CA -2.378 53.393 55.803 -0.054 0.000 0.810 407 Q CB 2.526 31.236 28.738 -0.047 0.000 1.342 407 Q HN 0.211 nan 8.270 nan 0.000 0.427 408 P HA 0.121 nan 4.420 nan 0.000 0.272 408 P C -0.820 176.460 177.300 -0.034 0.000 1.230 408 P CA -0.049 63.027 63.100 -0.040 0.000 0.788 408 P CB 0.874 32.550 31.700 -0.040 0.000 0.949 409 L N 1.644 122.844 121.223 -0.038 0.000 2.343 409 L HA 0.351 4.696 4.340 0.009 0.000 0.275 409 L C 1.075 177.925 176.870 -0.034 0.000 1.056 409 L CA -0.787 54.038 54.840 -0.025 0.000 0.804 409 L CB 0.748 42.806 42.059 -0.003 0.000 1.203 409 L HN 0.413 nan 8.230 nan 0.000 0.440 410 N N 1.877 120.567 118.700 -0.016 0.000 2.401 410 N HA 0.255 5.000 4.740 0.009 0.000 0.255 410 N C -0.563 174.942 175.510 -0.008 0.000 1.110 410 N CA -0.033 53.010 53.050 -0.012 0.000 0.949 410 N CB 1.544 40.031 38.487 0.000 0.000 1.110 410 N HN 0.712 nan 8.380 nan 0.000 0.490 411 A N 4.144 126.952 122.820 -0.021 0.000 2.985 411 A HA 0.194 4.519 4.320 0.009 0.000 0.303 411 A C 0.747 178.324 177.584 -0.010 0.000 1.048 411 A CA -0.392 51.641 52.037 -0.007 0.000 1.016 411 A CB 0.160 19.152 19.000 -0.014 0.000 1.118 411 A HN 0.759 nan 8.150 nan 0.000 0.529 412 Q N -0.420 119.371 119.800 -0.015 0.000 2.319 412 Q HA 0.240 4.585 4.340 0.009 0.000 0.202 412 Q C 0.561 176.546 176.000 -0.024 0.000 0.896 412 Q CA -0.036 55.756 55.803 -0.018 0.000 0.942 412 Q CB 0.238 28.967 28.738 -0.015 0.000 1.083 412 Q HN 0.781 nan 8.270 nan 0.000 0.510 413 M N 0.405 119.982 119.600 -0.039 0.000 2.303 413 M HA 0.054 4.539 4.480 0.009 0.000 0.350 413 M C 0.569 176.848 176.300 -0.035 0.000 1.518 413 M CA 1.133 56.394 55.300 -0.064 0.000 1.070 413 M CB 0.203 32.716 32.600 -0.145 0.000 1.910 413 M HN 0.448 nan 8.290 nan 0.000 0.458 414 G N 4.004 112.796 108.800 -0.014 0.000 2.148 414 G HA2 -0.264 3.701 3.960 0.009 0.000 0.254 414 G HA3 -0.264 3.701 3.960 0.009 0.000 0.254 414 G C -0.262 174.638 174.900 -0.001 0.000 0.981 414 G CA -0.055 45.050 45.100 0.009 0.000 0.670 414 G HN 0.659 nan 8.290 nan 0.000 0.528 415 L N 0.834 122.051 121.223 -0.010 0.000 2.584 415 L HA 0.463 4.809 4.340 0.009 0.000 0.272 415 L C 1.686 178.551 176.870 -0.009 0.000 1.195 415 L CA 2.081 56.913 54.840 -0.013 0.000 0.920 415 L CB 0.246 42.296 42.059 -0.015 0.000 1.173 415 L HN 1.510 nan 8.230 nan 0.000 0.489 416 G N 3.894 112.688 108.800 -0.010 0.000 2.199 416 G HA2 -0.332 3.633 3.960 0.009 0.000 0.254 416 G HA3 -0.332 3.633 3.960 0.009 0.000 0.254 416 G C 1.239 176.143 174.900 0.005 0.000 0.982 416 G CA 0.549 45.646 45.100 -0.005 0.000 0.632 416 G HN 0.618 nan 8.290 nan 0.000 0.529 417 R N 0.341 120.847 120.500 0.010 0.000 2.300 417 R HA 0.323 4.668 4.340 0.009 0.000 0.199 417 R C 0.758 177.081 176.300 0.038 0.000 0.920 417 R CA 0.551 56.664 56.100 0.023 0.000 1.046 417 R CB 0.324 30.640 30.300 0.026 0.000 0.984 417 R HN 0.327 nan 8.270 nan 0.000 0.493 418 S N 1.271 116.989 115.700 0.030 0.000 2.586 418 S HA 0.247 4.722 4.470 0.009 0.000 0.274 418 S C -0.256 174.379 174.600 0.057 0.000 1.281 418 S CA -0.599 57.627 58.200 0.044 0.000 1.035 418 S CB 1.280 64.490 63.200 0.016 0.000 0.962 418 S HN 0.158 nan 8.310 nan 0.000 0.512 419 Q N -0.576 119.279 119.800 0.092 0.000 2.511 419 Q HA 0.502 4.847 4.340 0.009 0.000 0.289 419 Q C -0.454 175.630 176.000 0.140 0.000 1.021 419 Q CA -1.017 54.846 55.803 0.100 0.000 0.785 419 Q CB 0.832 29.626 28.738 0.093 0.000 1.472 419 Q HN 0.567 nan 8.270 nan 0.000 0.411 420 T N -3.645 110.985 114.554 0.127 0.000 3.086 420 T HA 0.260 4.616 4.350 0.009 0.000 0.250 420 T C 0.965 175.762 174.700 0.161 0.000 1.074 420 T CA 0.432 62.623 62.100 0.151 0.000 0.988 420 T CB 0.071 69.011 68.868 0.120 0.000 0.988 420 T HN 0.753 nan 8.240 nan 0.000 0.530 421 G N 0.077 108.968 108.800 0.152 0.000 3.453 421 G HA2 0.114 4.079 3.960 0.009 0.000 0.263 421 G HA3 0.114 4.079 3.960 0.009 0.000 0.263 421 G C 0.186 175.170 174.900 0.140 0.000 1.060 421 G CA -0.487 44.688 45.100 0.125 0.000 0.793 421 G HN 0.570 nan 8.290 nan 0.000 0.532 422 H N 2.267 121.415 119.070 0.130 0.000 3.167 422 H HA -0.014 4.548 4.556 0.009 0.000 0.306 422 H C -0.892 174.480 175.328 0.073 0.000 0.965 422 H CA -0.424 55.708 56.048 0.138 0.000 1.408 422 H CB 1.741 31.655 29.762 0.253 0.000 1.406 422 H HN 0.094 nan 8.280 nan 0.000 0.576 423 P HA -0.118 nan 4.420 nan 0.000 0.218 423 P C 0.494 177.766 177.300 -0.047 0.000 1.149 423 P CA 1.060 64.110 63.100 -0.084 0.000 0.817 423 P CB 0.581 32.184 31.700 -0.162 0.000 0.785 424 D N -1.234 119.190 120.400 0.040 0.000 2.323 424 D HA 0.098 4.743 4.640 0.009 0.000 0.218 424 D C 0.330 176.288 176.300 -0.571 0.000 0.973 424 D CA 0.646 54.400 54.000 -0.410 0.000 0.890 424 D CB -0.080 40.214 40.800 -0.843 0.000 1.011 424 D HN 0.238 nan 8.370 nan 0.000 0.499 425 F N 1.779 121.928 119.950 0.331 0.000 2.507 425 F HA 0.383 4.915 4.527 0.009 0.000 0.328 425 F C -2.196 173.760 175.800 0.260 0.000 1.136 425 F CA -2.358 55.770 58.000 0.213 0.000 0.930 425 F CB 2.223 41.450 39.000 0.377 0.000 1.166 425 F HN -0.289 nan 8.300 nan 0.000 0.436 426 P HA 0.478 nan 4.420 nan 0.000 0.276 426 P C 0.267 177.809 177.300 0.403 0.000 1.261 426 P CA 0.124 63.378 63.100 0.257 0.000 0.800 426 P CB 1.392 33.147 31.700 0.092 0.000 1.066 427 G N 0.473 109.496 108.800 0.371 0.000 2.698 427 G HA2 -0.214 3.751 3.960 0.009 0.000 0.225 427 G HA3 -0.214 3.751 3.960 0.009 0.000 0.225 427 G C -0.519 174.618 174.900 0.395 0.000 1.345 427 G CA -0.522 44.870 45.100 0.486 0.000 0.871 427 G HN 0.836 nan 8.290 nan 0.000 0.540 428 N N -0.207 118.673 118.700 0.300 0.000 2.400 428 N HA 0.343 5.088 4.740 0.009 0.000 0.267 428 N C -0.149 175.460 175.510 0.166 0.000 1.208 428 N CA -0.249 52.891 53.050 0.150 0.000 0.951 428 N CB 0.175 38.669 38.487 0.011 0.000 1.227 428 N HN 0.495 nan 8.380 nan 0.000 0.488 429 V N 2.113 122.146 119.914 0.198 0.000 2.555 429 V HA 0.718 4.843 4.120 0.009 0.000 0.302 429 V C 0.794 176.950 176.094 0.103 0.000 1.038 429 V CA -0.542 61.862 62.300 0.174 0.000 0.887 429 V CB 1.609 33.592 31.823 0.266 0.000 0.991 429 V HN 0.764 nan 8.190 nan 0.000 0.434 430 G N 1.818 110.628 108.800 0.017 0.000 3.058 430 G HA2 0.473 4.438 3.960 0.009 0.000 0.282 430 G HA3 0.473 4.438 3.960 0.009 0.000 0.282 430 G C -1.807 173.089 174.900 -0.006 0.000 1.248 430 G CA -0.565 44.558 45.100 0.038 0.000 0.822 430 G HN 0.439 nan 8.290 nan 0.000 0.579 431 Y N -0.017 120.213 120.300 -0.117 0.000 2.301 431 Y HA 0.412 4.968 4.550 0.009 0.000 0.328 431 Y C 1.552 177.305 175.900 -0.246 0.000 1.242 431 Y CA -0.082 57.920 58.100 -0.164 0.000 1.323 431 Y CB 1.770 40.182 38.460 -0.080 0.000 1.266 431 Y HN 0.296 nan 8.280 nan 0.000 0.527 432 V N 5.751 125.104 119.914 -0.935 0.000 2.392 432 V HA -0.263 3.863 4.120 0.009 0.000 0.249 432 V C -0.100 175.589 176.094 -0.674 0.000 1.059 432 V CA 1.710 63.454 62.300 -0.927 0.000 1.051 432 V CB -0.700 30.487 31.823 -1.060 0.000 0.658 432 V HN 0.655 nan 8.190 nan 0.000 0.455 433 Y N 0.889 120.709 120.300 -0.801 0.000 2.751 433 Y HA 0.726 5.281 4.550 0.009 0.000 0.333 433 Y C 0.316 176.074 175.900 -0.237 0.000 1.122 433 Y CA -0.615 57.259 58.100 -0.377 0.000 1.367 433 Y CB -0.083 38.247 38.460 -0.217 0.000 1.242 433 Y HN 0.296 nan 8.280 nan 0.000 0.505 434 A N 1.522 124.311 122.820 -0.052 0.000 2.564 434 A HA 0.766 5.091 4.320 0.009 0.000 0.291 434 A C -0.268 177.292 177.584 -0.041 0.000 1.102 434 A CA -0.856 51.152 52.037 -0.048 0.000 0.660 434 A CB 1.231 20.219 19.000 -0.021 0.000 1.283 434 A HN 0.496 nan 8.150 nan 0.000 0.430 435 E N -0.665 119.517 120.200 -0.029 0.000 2.876 435 E HA 0.093 4.449 4.350 0.009 0.000 0.208 435 E C 0.311 176.907 176.600 -0.006 0.000 0.981 435 E CA -0.093 56.306 56.400 -0.001 0.000 1.174 435 E CB 0.982 30.689 29.700 0.012 0.000 1.047 435 E HN 0.627 nan 8.360 nan 0.000 0.477 436 E N 1.430 121.612 120.200 -0.031 0.000 2.077 436 E HA -0.129 4.226 4.350 0.009 0.000 0.193 436 E C 1.861 178.415 176.600 -0.077 0.000 0.989 436 E CA 1.641 58.010 56.400 -0.052 0.000 0.800 436 E CB 0.001 29.665 29.700 -0.060 0.000 0.746 436 E HN 0.302 nan 8.360 nan 0.000 0.452 437 A N 0.802 123.573 122.820 -0.082 0.000 1.877 437 A HA -0.038 4.288 4.320 0.009 0.000 0.216 437 A C 2.459 180.002 177.584 -0.069 0.000 1.186 437 A CA 2.113 54.088 52.037 -0.103 0.000 0.620 437 A CB -1.111 17.847 19.000 -0.069 0.000 0.822 437 A HN 0.370 nan 8.150 nan 0.000 0.443 438 A N -0.066 122.746 122.820 -0.014 0.000 1.892 438 A HA -0.232 4.093 4.320 0.009 0.000 0.218 438 A C 2.261 179.902 177.584 0.094 0.000 1.188 438 A CA 1.788 53.840 52.037 0.025 0.000 0.631 438 A CB -0.544 18.535 19.000 0.131 0.000 0.822 438 A HN 0.562 nan 8.150 nan 0.000 0.447 439 R N -1.120 119.430 120.500 0.084 0.000 2.081 439 R HA -0.107 4.238 4.340 0.009 0.000 0.235 439 R C 2.425 178.757 176.300 0.052 0.000 1.131 439 R CA 1.140 57.295 56.100 0.093 0.000 0.960 439 R CB -0.687 29.623 30.300 0.018 0.000 0.856 439 R HN 0.553 nan 8.270 nan 0.000 0.436 440 G N 0.956 109.732 108.800 -0.040 0.000 2.418 440 G HA2 -0.304 3.661 3.960 0.009 0.000 0.217 440 G HA3 -0.304 3.661 3.960 0.009 0.000 0.217 440 G C 1.402 176.227 174.900 -0.125 0.000 1.158 440 G CA 0.634 45.679 45.100 -0.091 0.000 0.771 440 G HN 0.203 nan 8.290 nan 0.000 0.545 441 M N -0.788 118.713 119.600 -0.166 0.000 2.086 441 M HA -0.044 4.441 4.480 0.009 0.000 0.261 441 M C 2.415 178.593 176.300 -0.203 0.000 1.067 441 M CA 1.474 56.632 55.300 -0.238 0.000 1.116 441 M CB -0.135 32.307 32.600 -0.265 0.000 1.348 441 M HN 0.377 nan 8.290 nan 0.000 0.407 442 Y N -1.492 118.795 120.300 -0.022 0.000 2.314 442 Y HA -0.246 4.309 4.550 0.008 0.000 0.293 442 Y C 2.433 178.376 175.900 0.071 0.000 1.129 442 Y CA 1.549 59.638 58.100 -0.018 0.000 1.201 442 Y CB -0.588 37.797 38.460 -0.125 0.000 0.999 442 Y HN 0.451 nan 8.280 nan 0.000 0.541 443 H N -0.815 118.299 119.070 0.073 0.000 2.293 443 H HA -0.215 4.346 4.556 0.009 0.000 0.300 443 H C 2.341 177.615 175.328 -0.090 0.000 1.082 443 H CA 2.277 58.322 56.048 -0.005 0.000 1.308 443 H CB -0.463 29.269 29.762 -0.050 0.000 1.375 443 H HN 0.345 nan 8.280 nan 0.000 0.495 444 H N -1.346 117.498 119.070 -0.376 0.000 2.387 444 H HA -0.173 4.388 4.556 0.009 0.000 0.299 444 H C 2.023 177.013 175.328 -0.563 0.000 1.090 444 H CA 1.386 57.038 56.048 -0.659 0.000 1.332 444 H CB -0.397 28.777 29.762 -0.980 0.000 1.386 444 H HN 0.605 nan 8.280 nan 0.000 0.516 445 W N 1.330 122.292 121.300 -0.563 0.000 2.335 445 W HA -0.253 4.412 4.660 0.008 0.000 0.311 445 W C 2.595 178.947 176.519 -0.279 0.000 1.213 445 W CA 1.741 58.942 57.345 -0.240 0.000 1.274 445 W CB -0.370 29.117 29.460 0.045 0.000 1.148 445 W HN 0.075 nan 8.180 nan 0.000 0.498 446 M N 1.182 120.743 119.600 -0.065 0.000 2.149 446 M HA -0.216 4.269 4.480 0.009 0.000 0.261 446 M C 1.918 177.935 176.300 -0.472 0.000 1.064 446 M CA 1.955 57.086 55.300 -0.281 0.000 1.102 446 M CB -0.832 31.750 32.600 -0.031 0.000 1.369 446 M HN 0.154 nan 8.290 nan 0.000 0.408 447 R N -0.567 119.610 120.500 -0.538 0.000 2.075 447 R HA -0.075 4.271 4.340 0.009 0.000 0.232 447 R C 2.244 178.225 176.300 -0.531 0.000 1.126 447 R CA 1.666 57.455 56.100 -0.519 0.000 0.963 447 R CB -0.301 29.671 30.300 -0.547 0.000 0.858 447 R HN 0.468 nan 8.270 nan 0.000 0.435 448 M N -0.276 118.922 119.600 -0.671 0.000 2.254 448 M HA -0.089 4.396 4.480 0.009 0.000 0.265 448 M C 2.070 178.054 176.300 -0.527 0.000 1.066 448 M CA 1.198 56.144 55.300 -0.591 0.000 1.123 448 M CB -0.037 32.237 32.600 -0.544 0.000 1.388 448 M HN 0.091 nan 8.290 nan 0.000 0.425 449 M N -0.329 118.885 119.600 -0.644 0.000 2.319 449 M HA -0.062 4.424 4.480 0.009 0.000 0.265 449 M C 2.041 178.087 176.300 -0.425 0.000 1.068 449 M CA 1.442 56.362 55.300 -0.633 0.000 1.118 449 M CB -0.843 31.137 32.600 -1.034 0.000 1.395 449 M HN 0.315 nan 8.290 nan 0.000 0.435 450 S N -1.838 113.637 115.700 -0.374 0.000 2.540 450 S HA 0.198 4.673 4.470 0.009 0.000 0.222 450 S C 0.323 174.800 174.600 -0.206 0.000 1.008 450 S CA -0.485 57.567 58.200 -0.246 0.000 0.939 450 S CB 0.281 63.358 63.200 -0.205 0.000 0.865 450 S HN 0.398 nan 8.310 nan 0.000 0.499 451 E N 2.975 123.024 120.200 -0.252 0.000 2.121 451 E HA 0.276 4.632 4.350 0.009 0.000 0.255 451 E C -2.011 174.437 176.600 -0.253 0.000 0.906 451 E CA -2.369 53.902 56.400 -0.215 0.000 0.745 451 E CB 1.433 31.012 29.700 -0.202 0.000 1.155 451 E HN 0.193 nan 8.360 nan 0.000 0.424 452 P HA -0.142 nan 4.420 nan 0.000 0.218 452 P C 0.051 177.230 177.300 -0.203 0.000 1.148 452 P CA 0.871 63.862 63.100 -0.181 0.000 0.822 452 P CB 0.390 32.024 31.700 -0.109 0.000 0.784 453 S N -1.246 114.355 115.700 -0.165 0.000 2.475 453 S HA 0.205 4.680 4.470 0.009 0.000 0.298 453 S C 0.234 174.778 174.600 -0.095 0.000 1.119 453 S CA -0.662 57.482 58.200 -0.093 0.000 1.085 453 S CB 0.809 64.003 63.200 -0.011 0.000 1.028 453 S HN 0.104 nan 8.310 nan 0.000 0.489 454 W N 1.753 123.075 121.300 0.037 0.000 2.595 454 W HA -0.009 4.657 4.660 0.009 0.000 0.257 454 W C 2.250 178.794 176.519 0.042 0.000 1.267 454 W CA 0.536 57.916 57.345 0.059 0.000 1.300 454 W CB -0.119 29.377 29.460 0.059 0.000 1.120 454 W HN 0.899 nan 8.180 nan 0.000 0.618 455 A N 0.225 123.180 122.820 0.224 0.000 1.892 455 A HA -0.294 4.031 4.320 0.009 0.000 0.218 455 A C 2.003 179.657 177.584 0.117 0.000 1.188 455 A CA 2.744 54.865 52.037 0.139 0.000 0.631 455 A CB -1.353 17.700 19.000 0.087 0.000 0.822 455 A HN 0.315 nan 8.150 nan 0.000 0.447 456 T N -3.346 111.264 114.554 0.094 0.000 3.035 456 T HA 0.192 4.547 4.350 0.009 0.000 0.259 456 T C 1.797 176.577 174.700 0.134 0.000 1.078 456 T CA 0.889 63.038 62.100 0.082 0.000 1.132 456 T CB -0.164 68.723 68.868 0.032 0.000 0.900 456 T HN 0.241 nan 8.240 nan 0.000 0.480 457 L N 0.867 122.193 121.223 0.171 0.000 2.162 457 L HA 0.227 4.572 4.340 0.009 0.000 0.205 457 L C 1.395 178.633 176.870 0.615 0.000 1.086 457 L CA 0.420 55.429 54.840 0.282 0.000 0.778 457 L CB -0.198 41.835 42.059 -0.043 0.000 0.928 457 L HN 0.423 nan 8.230 nan 0.000 0.446 458 K N 1.097 121.806 120.400 0.515 0.000 2.336 458 K HA 0.145 4.470 4.320 0.009 0.000 0.262 458 K C -2.356 174.063 176.600 -0.302 0.000 0.992 458 K CA -1.264 55.089 56.287 0.111 0.000 0.927 458 K CB -0.455 32.070 32.500 0.041 0.000 0.956 458 K HN -0.086 nan 8.250 nan 0.000 0.495 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.599 63.100 -0.835 0.000 0.800 459 P CB 0.000 31.155 31.700 -0.909 0.000 0.726