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 2xr8_1_S 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 PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.556 175.510 0.076 0.000 1.280 18 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 18 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 19 W N 2.456 123.755 121.300 -0.001 0.000 4.347 19 W HA -0.195 4.465 4.660 -0.001 0.000 0.438 19 W C 0.294 176.796 176.519 -0.028 0.000 1.766 19 W CA 0.647 57.986 57.345 -0.011 0.000 0.722 19 W CB -1.911 27.543 29.460 -0.009 0.000 2.908 19 W HN 0.224 nan 8.180 nan 0.000 0.893 20 T N -0.682 113.981 114.554 0.181 0.000 2.913 20 T HA 0.323 4.672 4.350 -0.001 0.000 0.297 20 T C -1.038 173.724 174.700 0.105 0.000 1.029 20 T CA -1.195 60.966 62.100 0.102 0.000 1.104 20 T CB 1.625 70.522 68.868 0.048 0.000 0.964 20 T HN -0.067 nan 8.240 nan 0.000 0.532 21 P HA -0.161 nan 4.420 nan 0.000 0.217 21 P C 1.456 178.761 177.300 0.008 0.000 1.148 21 P CA 1.209 64.304 63.100 -0.007 0.000 0.834 21 P CB 0.103 31.782 31.700 -0.034 0.000 0.783 22 E N 0.237 120.453 120.200 0.027 0.000 2.058 22 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 22 E C 1.930 178.568 176.600 0.063 0.000 0.997 22 E CA 1.835 58.254 56.400 0.032 0.000 0.801 22 E CB -1.123 28.593 29.700 0.026 0.000 0.746 22 E HN 0.117 nan 8.360 nan 0.000 0.450 23 A N 0.271 123.161 122.820 0.116 0.000 1.930 23 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 23 A C 2.325 180.055 177.584 0.244 0.000 1.175 23 A CA 1.355 53.513 52.037 0.202 0.000 0.627 23 A CB -0.603 18.555 19.000 0.264 0.000 0.815 23 A HN 0.381 nan 8.150 nan 0.000 0.443 24 I N -0.841 119.826 120.570 0.162 0.000 2.315 24 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 24 I C 2.620 178.717 176.117 -0.034 0.000 1.117 24 I CA 1.016 62.307 61.300 -0.014 0.000 1.404 24 I CB -0.265 37.638 38.000 -0.162 0.000 1.071 24 I HN 0.255 nan 8.210 nan 0.000 0.419 25 R N 0.585 121.073 120.500 -0.020 0.000 2.152 25 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 25 R C 2.173 178.488 176.300 0.024 0.000 1.117 25 R CA 1.233 57.322 56.100 -0.018 0.000 0.981 25 R CB -0.530 29.758 30.300 -0.020 0.000 0.870 25 R HN 0.421 nan 8.270 nan 0.000 0.451 26 G N 0.258 109.089 108.800 0.052 0.000 2.848 26 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.208 26 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.208 26 G C 1.246 176.183 174.900 0.062 0.000 1.152 26 G CA -0.010 45.126 45.100 0.060 0.000 0.789 26 G HN 0.138 nan 8.290 nan 0.000 0.531 27 L N -0.355 120.908 121.223 0.067 0.000 2.249 27 L HA 0.199 4.539 4.340 -0.001 0.000 0.207 27 L C 0.275 177.145 176.870 -0.000 0.000 1.090 27 L CA 0.329 55.198 54.840 0.048 0.000 0.802 27 L CB 0.275 42.383 42.059 0.082 0.000 0.947 27 L HN -0.069 nan 8.230 nan 0.000 0.453 28 V N -0.040 119.897 119.914 0.039 0.000 2.483 28 V HA 0.282 4.402 4.120 -0.001 0.000 0.297 28 V C -1.244 174.878 176.094 0.047 0.000 1.027 28 V CA -0.669 61.644 62.300 0.021 0.000 0.855 28 V CB 1.877 33.756 31.823 0.092 0.000 0.995 28 V HN -0.019 nan 8.190 nan 0.000 0.424 29 D N 3.504 123.916 120.400 0.020 0.000 2.461 29 D HA 0.271 4.910 4.640 -0.001 0.000 0.240 29 D C 0.938 177.250 176.300 0.021 0.000 1.094 29 D CA -0.413 53.605 54.000 0.030 0.000 0.868 29 D CB 1.878 42.684 40.800 0.011 0.000 1.062 29 D HN 0.686 nan 8.370 nan 0.000 0.530 30 Q N 2.285 122.108 119.800 0.038 0.000 2.378 30 Q HA -0.028 4.312 4.340 -0.001 0.000 0.205 30 Q C 0.542 176.522 176.000 -0.033 0.000 0.954 30 Q CA 0.692 56.492 55.803 -0.004 0.000 0.901 30 Q CB 0.306 29.012 28.738 -0.053 0.000 0.981 30 Q HN 0.240 nan 8.270 nan 0.000 0.483 31 E N 2.019 122.205 120.200 -0.024 0.000 2.072 31 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 31 E C 1.442 178.031 176.600 -0.017 0.000 0.982 31 E CA 1.127 57.511 56.400 -0.025 0.000 0.803 31 E CB 0.067 29.757 29.700 -0.016 0.000 0.755 31 E HN 0.485 nan 8.360 nan 0.000 0.453 32 K N -0.467 119.926 120.400 -0.012 0.000 2.379 32 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 32 K C 0.606 177.197 176.600 -0.015 0.000 1.031 32 K CA 0.497 56.777 56.287 -0.011 0.000 1.037 32 K CB 0.622 33.117 32.500 -0.008 0.000 0.824 32 K HN 0.178 nan 8.250 nan 0.000 0.516 33 G N 2.288 111.078 108.800 -0.017 0.000 2.324 33 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.292 33 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.292 33 G C -0.423 174.459 174.900 -0.030 0.000 1.079 33 G CA -0.057 45.031 45.100 -0.020 0.000 1.026 33 G HN 0.130 nan 8.290 nan 0.000 0.506 34 L N -0.683 120.517 121.223 -0.039 0.000 2.381 34 L HA 0.811 5.150 4.340 -0.001 0.000 0.268 34 L C 0.307 177.118 176.870 -0.097 0.000 0.997 34 L CA -1.157 53.650 54.840 -0.055 0.000 0.818 34 L CB 2.112 44.149 42.059 -0.036 0.000 1.310 34 L HN 0.113 nan 8.230 nan 0.000 0.416 35 L N 1.225 122.364 121.223 -0.139 0.000 2.381 35 L HA 0.479 4.819 4.340 -0.001 0.000 0.268 35 L C -0.924 175.843 176.870 -0.171 0.000 0.997 35 L CA -0.707 53.992 54.840 -0.235 0.000 0.818 35 L CB 2.348 44.156 42.059 -0.418 0.000 1.310 35 L HN 0.459 nan 8.230 nan 0.000 0.416 36 D N 4.108 124.398 120.400 -0.184 0.000 2.325 36 D HA 0.172 4.812 4.640 -0.001 0.000 0.251 36 D C -1.507 174.699 176.300 -0.158 0.000 1.196 36 D CA -1.848 52.081 54.000 -0.118 0.000 0.866 36 D CB 1.708 42.471 40.800 -0.062 0.000 1.101 36 D HN 0.228 nan 8.370 nan 0.000 0.476 37 P HA -0.157 nan 4.420 nan 0.000 0.223 37 P C 1.293 178.626 177.300 0.054 0.000 1.144 37 P CA 0.544 63.696 63.100 0.087 0.000 0.783 37 P CB 0.328 32.084 31.700 0.093 0.000 0.771 38 R N 1.089 121.583 120.500 -0.011 0.000 2.200 38 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 38 R C 2.407 178.661 176.300 -0.077 0.000 1.127 38 R CA 1.039 57.153 56.100 0.023 0.000 0.989 38 R CB -0.878 29.481 30.300 0.098 0.000 0.869 38 R HN 0.261 nan 8.270 nan 0.000 0.459 39 I N -2.517 117.859 120.570 -0.323 0.000 2.700 39 I HA -0.197 3.973 4.170 -0.001 0.000 0.261 39 I C 0.835 176.579 176.117 -0.622 0.000 1.219 39 I CA 1.280 62.234 61.300 -0.576 0.000 1.463 39 I CB -0.289 37.069 38.000 -1.070 0.000 1.092 39 I HN 0.073 nan 8.210 nan 0.000 0.452 40 Y N 0.985 121.107 120.300 -0.296 0.000 2.497 40 Y HA 0.432 4.982 4.550 -0.001 0.000 0.265 40 Y C 2.491 178.335 175.900 -0.094 0.000 1.111 40 Y CA 0.380 58.295 58.100 -0.309 0.000 1.288 40 Y CB 0.133 38.366 38.460 -0.378 0.000 1.082 40 Y HN 0.202 nan 8.280 nan 0.000 0.536 41 A N -1.376 121.507 122.820 0.106 0.000 2.192 41 A HA 0.057 4.377 4.320 -0.001 0.000 0.208 41 A C 0.342 177.995 177.584 0.116 0.000 1.220 41 A CA -0.172 51.935 52.037 0.117 0.000 0.900 41 A CB 0.175 19.252 19.000 0.127 0.000 0.937 41 A HN 0.113 nan 8.150 nan 0.000 0.487 42 D N 0.056 120.533 120.400 0.129 0.000 2.390 42 D HA 0.154 4.794 4.640 -0.001 0.000 0.249 42 D C 0.813 177.236 176.300 0.205 0.000 1.144 42 D CA 0.117 54.229 54.000 0.188 0.000 0.880 42 D CB 1.493 42.444 40.800 0.252 0.000 1.182 42 D HN 0.241 nan 8.370 nan 0.000 0.451 43 Q N 2.039 121.961 119.800 0.205 0.000 2.049 43 Q HA -0.133 4.206 4.340 -0.001 0.000 0.198 43 Q C 1.848 178.006 176.000 0.263 0.000 0.971 43 Q CA 1.794 57.721 55.803 0.207 0.000 0.833 43 Q CB -0.157 28.672 28.738 0.152 0.000 0.896 43 Q HN 0.483 nan 8.270 nan 0.000 0.434 44 S N -0.375 115.493 115.700 0.281 0.000 2.453 44 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 44 S C 1.854 176.601 174.600 0.244 0.000 1.005 44 S CA 0.704 59.085 58.200 0.301 0.000 0.949 44 S CB -0.281 63.147 63.200 0.379 0.000 0.774 44 S HN 0.379 nan 8.310 nan 0.000 0.510 45 L N -0.467 120.863 121.223 0.178 0.000 2.179 45 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 45 L C 2.507 179.466 176.870 0.148 0.000 1.096 45 L CA 1.197 56.023 54.840 -0.023 0.000 0.779 45 L CB -0.431 41.564 42.059 -0.105 0.000 0.922 45 L HN 0.328 nan 8.230 nan 0.000 0.443 46 Y N 1.182 121.564 120.300 0.136 0.000 2.200 46 Y HA -0.244 4.306 4.550 -0.001 0.000 0.290 46 Y C 2.376 178.372 175.900 0.161 0.000 1.137 46 Y CA 1.665 59.881 58.100 0.193 0.000 1.163 46 Y CB -0.034 38.530 38.460 0.174 0.000 0.988 46 Y HN 0.152 nan 8.280 nan 0.000 0.518 47 E N -0.243 120.036 120.200 0.131 0.000 2.160 47 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 47 E C 1.932 178.510 176.600 -0.037 0.000 0.991 47 E CA 1.225 57.640 56.400 0.025 0.000 0.810 47 E CB -0.268 29.500 29.700 0.114 0.000 0.742 47 E HN 0.373 nan 8.360 nan 0.000 0.466 48 L N 1.201 122.417 121.223 -0.012 0.000 2.156 48 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 48 L C 1.828 178.657 176.870 -0.068 0.000 1.095 48 L CA 1.634 56.442 54.840 -0.052 0.000 0.770 48 L CB -0.102 41.902 42.059 -0.092 0.000 0.914 48 L HN 0.046 nan 8.230 nan 0.000 0.439 49 E N -0.819 119.368 120.200 -0.022 0.000 2.153 49 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 49 E C 2.181 178.847 176.600 0.110 0.000 0.988 49 E CA 0.978 57.429 56.400 0.085 0.000 0.811 49 E CB -0.135 29.763 29.700 0.331 0.000 0.746 49 E HN 0.481 nan 8.360 nan 0.000 0.466 50 L N 0.542 121.732 121.223 -0.055 0.000 2.291 50 L HA -0.130 4.209 4.340 -0.001 0.000 0.214 50 L C 2.497 179.379 176.870 0.019 0.000 1.120 50 L CA 0.907 55.728 54.840 -0.032 0.000 0.799 50 L CB -0.167 41.776 42.059 -0.194 0.000 0.925 50 L HN 0.179 nan 8.230 nan 0.000 0.446 51 E N -0.093 120.095 120.200 -0.019 0.000 2.065 51 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 51 E C 2.219 178.799 176.600 -0.032 0.000 0.960 51 E CA 0.024 56.408 56.400 -0.027 0.000 0.824 51 E CB 0.307 29.979 29.700 -0.047 0.000 0.793 51 E HN 0.213 nan 8.360 nan 0.000 0.459 52 R N 0.301 120.755 120.500 -0.077 0.000 2.161 52 R HA 0.062 4.402 4.340 -0.001 0.000 0.213 52 R C 2.056 178.274 176.300 -0.137 0.000 1.055 52 R CA 0.519 56.533 56.100 -0.143 0.000 0.996 52 R CB 0.192 30.361 30.300 -0.218 0.000 0.901 52 R HN 0.188 nan 8.270 nan 0.000 0.456 53 V N -0.620 119.236 119.914 -0.096 0.000 2.695 53 V HA 0.020 4.139 4.120 -0.001 0.000 0.230 53 V C 1.757 177.748 176.094 -0.173 0.000 1.110 53 V CA 0.780 62.994 62.300 -0.144 0.000 1.159 53 V CB -0.556 31.134 31.823 -0.222 0.000 0.875 53 V HN -0.026 nan 8.190 nan 0.000 0.502 54 F N 1.852 121.763 119.950 -0.064 0.000 2.365 54 F HA 0.073 4.599 4.527 -0.001 0.000 0.300 54 F C 2.277 178.122 175.800 0.075 0.000 1.090 54 F CA 1.270 59.235 58.000 -0.058 0.000 1.408 54 F CB -0.709 38.214 39.000 -0.127 0.000 1.060 54 F HN 0.267 nan 8.300 nan 0.000 0.534 55 G N -0.428 108.510 108.800 0.229 0.000 2.572 55 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.216 55 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.216 55 G C 1.701 176.751 174.900 0.250 0.000 1.133 55 G CA 0.166 45.417 45.100 0.251 0.000 0.791 55 G HN 0.279 nan 8.290 nan 0.000 0.538 56 R N -0.560 120.054 120.500 0.190 0.000 2.453 56 R HA 0.221 4.561 4.340 -0.001 0.000 0.233 56 R C 0.304 176.742 176.300 0.230 0.000 0.895 56 R CA -0.076 56.191 56.100 0.278 0.000 1.028 56 R CB 0.676 31.195 30.300 0.365 0.000 1.255 56 R HN 0.146 nan 8.270 nan 0.000 0.571 57 S N 0.087 115.861 115.700 0.122 0.000 2.652 57 S HA 0.211 4.681 4.470 -0.001 0.000 0.270 57 S C -0.778 173.680 174.600 -0.237 0.000 1.243 57 S CA -0.530 57.718 58.200 0.080 0.000 0.999 57 S CB 0.696 63.989 63.200 0.155 0.000 0.973 57 S HN 0.157 nan 8.310 nan 0.000 0.544 58 W N 2.032 123.092 121.300 -0.400 0.000 2.357 58 W HA 0.463 5.123 4.660 -0.001 0.000 0.317 58 W C -0.783 175.796 176.519 0.101 0.000 1.101 58 W CA -0.358 56.818 57.345 -0.281 0.000 1.380 58 W CB 0.005 29.088 29.460 -0.628 0.000 1.266 58 W HN 0.286 nan 8.180 nan 0.000 0.419 59 L N 5.111 126.515 121.223 0.301 0.000 2.295 59 L HA 0.395 4.735 4.340 -0.001 0.000 0.285 59 L C 0.122 177.097 176.870 0.175 0.000 1.035 59 L CA -1.290 53.695 54.840 0.241 0.000 0.806 59 L CB 0.747 42.863 42.059 0.095 0.000 1.214 59 L HN 0.221 nan 8.230 nan 0.000 0.426 60 L N 3.553 124.765 121.223 -0.018 0.000 2.456 60 L HA 0.139 4.478 4.340 -0.001 0.000 0.272 60 L C 0.332 177.087 176.870 -0.192 0.000 1.189 60 L CA 0.736 55.294 54.840 -0.469 0.000 0.846 60 L CB 0.520 42.282 42.059 -0.493 0.000 1.111 60 L HN 0.610 nan 8.230 nan 0.000 0.475 61 L N 3.981 125.090 121.223 -0.190 0.000 2.717 61 L HA 0.550 4.889 4.340 -0.001 0.000 0.239 61 L C 0.924 177.768 176.870 -0.044 0.000 1.086 61 L CA 0.352 55.145 54.840 -0.077 0.000 0.897 61 L CB 0.190 42.198 42.059 -0.085 0.000 1.214 61 L HN 0.899 nan 8.230 nan 0.000 0.508 62 G N -1.524 107.248 108.800 -0.048 0.000 2.441 62 G HA2 0.057 4.016 3.960 -0.001 0.000 0.222 62 G HA3 0.057 4.016 3.960 -0.001 0.000 0.222 62 G C -1.819 173.127 174.900 0.076 0.000 1.254 62 G CA -0.622 44.469 45.100 -0.014 0.000 0.959 62 G HN -0.018 nan 8.290 nan 0.000 0.474 63 H N 0.284 119.344 119.070 -0.017 0.000 2.771 63 H HA 0.481 5.036 4.556 -0.001 0.000 0.367 63 H C 0.923 176.184 175.328 -0.111 0.000 1.172 63 H CA -0.178 55.789 56.048 -0.136 0.000 1.186 63 H CB 2.383 31.950 29.762 -0.325 0.000 1.790 63 H HN 0.609 nan 8.280 nan 0.000 0.556 64 E N 0.596 120.543 120.200 -0.421 0.000 2.153 64 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 64 E C 1.668 178.254 176.600 -0.024 0.000 0.988 64 E CA 1.532 57.819 56.400 -0.188 0.000 0.811 64 E CB 0.229 29.781 29.700 -0.246 0.000 0.746 64 E HN 0.564 nan 8.360 nan 0.000 0.466 65 S N -0.629 115.138 115.700 0.111 0.000 2.555 65 S HA -0.089 4.381 4.470 -0.001 0.000 0.230 65 S C 1.374 175.956 174.600 -0.030 0.000 0.978 65 S CA 0.524 58.749 58.200 0.043 0.000 0.934 65 S CB -0.374 62.852 63.200 0.042 0.000 0.766 65 S HN 0.372 nan 8.310 nan 0.000 0.533 66 H N 1.046 120.119 119.070 0.006 0.000 2.457 66 H HA 0.119 4.674 4.556 -0.001 0.000 0.294 66 H C 0.765 176.059 175.328 -0.057 0.000 1.064 66 H CA 1.105 57.113 56.048 -0.066 0.000 1.330 66 H CB 0.271 29.957 29.762 -0.127 0.000 1.395 66 H HN 0.481 nan 8.280 nan 0.000 0.541 67 V N -1.954 118.009 119.914 0.083 0.000 2.405 67 V HA 0.254 4.374 4.120 -0.001 0.000 0.253 67 V C -2.558 173.556 176.094 0.034 0.000 0.963 67 V CA -1.553 60.775 62.300 0.047 0.000 1.003 67 V CB 1.236 33.096 31.823 0.062 0.000 1.251 67 V HN 0.013 nan 8.190 nan 0.000 0.520 68 P HA 0.031 nan 4.420 nan 0.000 0.212 68 P C 0.555 177.867 177.300 0.021 0.000 1.180 68 P CA 1.260 64.371 63.100 0.017 0.000 0.902 68 P CB 0.293 31.999 31.700 0.010 0.000 0.778 69 E N -0.271 119.941 120.200 0.020 0.000 2.342 69 E HA 0.150 4.499 4.350 -0.001 0.000 0.257 69 E C 0.068 176.692 176.600 0.040 0.000 1.150 69 E CA -0.046 56.369 56.400 0.024 0.000 0.926 69 E CB -0.579 29.132 29.700 0.017 0.000 1.074 69 E HN -0.010 nan 8.360 nan 0.000 0.449 70 T N 0.737 115.315 114.554 0.041 0.000 2.867 70 T HA 0.329 4.679 4.350 -0.001 0.000 0.297 70 T C 1.151 175.892 174.700 0.069 0.000 0.989 70 T CA 0.788 62.921 62.100 0.055 0.000 1.159 70 T CB 0.210 69.104 68.868 0.043 0.000 0.928 70 T HN 0.684 nan 8.240 nan 0.000 0.538 71 G N 3.182 112.045 108.800 0.105 0.000 2.213 71 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.236 71 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.236 71 G C -0.127 174.903 174.900 0.217 0.000 0.991 71 G CA -0.402 44.779 45.100 0.136 0.000 0.629 71 G HN 0.683 nan 8.290 nan 0.000 0.517 72 D N 1.053 121.542 120.400 0.147 0.000 2.424 72 D HA 0.519 5.159 4.640 -0.001 0.000 0.244 72 D C 0.498 176.923 176.300 0.209 0.000 1.134 72 D CA 0.691 54.747 54.000 0.094 0.000 0.881 72 D CB 0.344 41.157 40.800 0.022 0.000 1.191 72 D HN 0.512 nan 8.370 nan 0.000 0.445 73 F N 0.410 120.428 119.950 0.112 0.000 2.603 73 F HA 0.685 5.212 4.527 -0.001 0.000 0.317 73 F C -1.527 174.301 175.800 0.046 0.000 1.066 73 F CA -1.498 56.570 58.000 0.114 0.000 0.941 73 F CB 1.159 40.307 39.000 0.247 0.000 1.291 73 F HN 0.092 nan 8.300 nan 0.000 0.472 74 L N 2.713 124.045 121.223 0.182 0.000 2.406 74 L HA 0.835 5.175 4.340 -0.001 0.000 0.272 74 L C -0.910 176.029 176.870 0.114 0.000 0.980 74 L CA -0.755 54.125 54.840 0.066 0.000 0.831 74 L CB 1.629 43.662 42.059 -0.043 0.000 1.253 74 L HN 1.014 nan 8.230 nan 0.000 0.406 75 A N 3.551 126.465 122.820 0.157 0.000 2.302 75 A HA 0.671 4.991 4.320 -0.001 0.000 0.295 75 A C 0.052 177.724 177.584 0.147 0.000 1.235 75 A CA 0.179 52.267 52.037 0.085 0.000 0.876 75 A CB 0.353 19.423 19.000 0.117 0.000 1.133 75 A HN 0.777 nan 8.150 nan 0.000 0.533 76 T N 1.208 115.741 114.554 -0.034 0.000 2.626 76 T HA 0.698 5.047 4.350 -0.001 0.000 0.279 76 T C -1.585 172.814 174.700 -0.503 0.000 0.983 76 T CA -0.339 61.717 62.100 -0.073 0.000 1.059 76 T CB 0.660 69.550 68.868 0.036 0.000 1.396 76 T HN 0.441 nan 8.240 nan 0.000 0.519 77 Y N 0.367 120.296 120.300 -0.618 0.000 2.499 77 Y HA 0.649 5.199 4.550 -0.001 0.000 0.347 77 Y C -0.004 175.728 175.900 -0.281 0.000 0.987 77 Y CA -0.861 56.896 58.100 -0.570 0.000 1.044 77 Y CB 2.170 40.013 38.460 -1.029 0.000 1.245 77 Y HN 0.413 nan 8.280 nan 0.000 0.461 78 M N 3.355 122.962 119.600 0.012 0.000 2.158 78 M HA 0.424 4.904 4.480 -0.001 0.000 0.326 78 M C 0.525 176.887 176.300 0.103 0.000 1.014 78 M CA 0.001 55.349 55.300 0.080 0.000 0.961 78 M CB 0.698 33.336 32.600 0.063 0.000 1.327 78 M HN 1.008 nan 8.290 nan 0.000 0.393 79 G N 1.965 110.729 108.800 -0.060 0.000 2.552 79 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.267 79 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.267 79 G C 0.220 174.999 174.900 -0.201 0.000 1.174 79 G CA -0.061 44.815 45.100 -0.374 0.000 0.955 79 G HN 0.673 nan 8.290 nan 0.000 0.546 80 E N 1.477 121.607 120.200 -0.116 0.000 2.465 80 E HA 0.167 4.516 4.350 -0.001 0.000 0.195 80 E C -0.575 176.112 176.600 0.145 0.000 1.028 80 E CA -0.163 56.232 56.400 -0.008 0.000 0.899 80 E CB 0.391 30.089 29.700 -0.004 0.000 1.032 80 E HN 0.385 nan 8.360 nan 0.000 0.468 81 D N 3.092 123.581 120.400 0.149 0.000 2.313 81 D HA 0.149 4.788 4.640 -0.001 0.000 0.239 81 D C -2.323 173.982 176.300 0.008 0.000 1.142 81 D CA -1.694 52.372 54.000 0.110 0.000 0.847 81 D CB 1.631 42.511 40.800 0.135 0.000 1.082 81 D HN -0.014 nan 8.370 nan 0.000 0.480 82 P HA 0.042 nan 4.420 nan 0.000 0.276 82 P C -0.293 176.788 177.300 -0.363 0.000 1.230 82 P CA -0.325 62.370 63.100 -0.675 0.000 0.776 82 P CB 1.206 32.602 31.700 -0.507 0.000 0.888 83 V N 1.205 120.861 119.914 -0.430 0.000 3.141 83 V HA 0.715 4.835 4.120 -0.001 0.000 0.312 83 V C -0.657 175.180 176.094 -0.429 0.000 1.157 83 V CA -1.112 60.992 62.300 -0.326 0.000 1.041 83 V CB 2.138 33.824 31.823 -0.229 0.000 1.071 83 V HN 0.226 nan 8.190 nan 0.000 0.441 84 V N 2.576 122.107 119.914 -0.638 0.000 2.540 84 V HA 0.548 4.668 4.120 -0.001 0.000 0.302 84 V C -0.234 175.537 176.094 -0.540 0.000 1.035 84 V CA -0.368 61.527 62.300 -0.675 0.000 0.873 84 V CB 1.670 32.813 31.823 -1.132 0.000 0.992 84 V HN 1.020 nan 8.190 nan 0.000 0.428 85 M N 6.055 125.519 119.600 -0.227 0.000 2.044 85 M HA 0.694 5.174 4.480 -0.001 0.000 0.333 85 M C -1.652 174.673 176.300 0.040 0.000 1.004 85 M CA -0.458 54.781 55.300 -0.101 0.000 0.954 85 M CB 1.263 33.828 32.600 -0.059 0.000 1.468 85 M HN 0.575 nan 8.290 nan 0.000 0.414 86 V N 5.656 125.622 119.914 0.087 0.000 2.577 86 V HA 0.589 4.709 4.120 -0.001 0.000 0.303 86 V C -0.951 175.254 176.094 0.186 0.000 1.042 86 V CA -0.743 61.693 62.300 0.226 0.000 0.872 86 V CB 1.968 34.028 31.823 0.395 0.000 0.998 86 V HN 0.967 nan 8.190 nan 0.000 0.423 87 R N 5.470 126.068 120.500 0.162 0.000 2.401 87 R HA 0.381 4.720 4.340 -0.001 0.000 0.299 87 R C 0.114 176.488 176.300 0.124 0.000 1.064 87 R CA 0.207 56.376 56.100 0.116 0.000 1.000 87 R CB 0.573 30.925 30.300 0.086 0.000 0.973 87 R HN 0.793 nan 8.270 nan 0.000 0.438 88 Q N 2.975 122.836 119.800 0.101 0.000 2.171 88 Q HA 0.139 4.479 4.340 -0.001 0.000 0.217 88 Q C 0.439 176.479 176.000 0.066 0.000 0.995 88 Q CA -0.606 55.253 55.803 0.093 0.000 0.979 88 Q CB 0.576 29.365 28.738 0.086 0.000 1.152 88 Q HN 0.506 nan 8.270 nan 0.000 0.525 89 K N 1.050 121.484 120.400 0.056 0.000 2.148 89 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 89 K C 0.723 177.342 176.600 0.032 0.000 1.050 89 K CA 1.368 57.679 56.287 0.040 0.000 0.942 89 K CB -0.091 32.429 32.500 0.033 0.000 0.724 89 K HN 0.638 nan 8.250 nan 0.000 0.446 90 D N 0.212 120.632 120.400 0.033 0.000 2.323 90 D HA -0.036 4.603 4.640 -0.001 0.000 0.239 90 D C 0.072 176.387 176.300 0.024 0.000 1.129 90 D CA 0.084 54.100 54.000 0.025 0.000 0.865 90 D CB 0.173 40.988 40.800 0.024 0.000 0.913 90 D HN -0.081 nan 8.370 nan 0.000 0.517 91 K N -0.912 119.505 120.400 0.028 0.000 3.500 91 K HA -0.164 4.156 4.320 -0.001 0.000 0.313 91 K C 0.213 176.829 176.600 0.025 0.000 1.338 91 K CA 1.036 57.338 56.287 0.024 0.000 0.963 91 K CB -2.592 29.916 32.500 0.014 0.000 1.267 91 K HN 0.584 nan 8.250 nan 0.000 0.448 92 S N 0.077 115.798 115.700 0.034 0.000 2.707 92 S HA 0.735 5.205 4.470 -0.001 0.000 0.276 92 S C 0.424 175.055 174.600 0.052 0.000 1.179 92 S CA -0.920 57.302 58.200 0.037 0.000 0.992 92 S CB 1.789 65.013 63.200 0.040 0.000 1.030 92 S HN 0.203 nan 8.310 nan 0.000 0.554 93 I N 1.177 121.778 120.570 0.052 0.000 2.418 93 I HA 0.413 4.583 4.170 -0.001 0.000 0.287 93 I C -0.270 175.889 176.117 0.071 0.000 1.008 93 I CA -0.705 60.632 61.300 0.060 0.000 1.104 93 I CB 1.729 39.751 38.000 0.037 0.000 1.264 93 I HN 0.457 nan 8.210 nan 0.000 0.438 94 K N 5.425 125.885 120.400 0.101 0.000 2.156 94 K HA 0.689 5.008 4.320 -0.001 0.000 0.254 94 K C -0.948 175.700 176.600 0.080 0.000 0.950 94 K CA -0.784 55.577 56.287 0.123 0.000 0.849 94 K CB 2.867 35.485 32.500 0.197 0.000 1.100 94 K HN 0.248 nan 8.250 nan 0.000 0.434 95 V N 4.354 124.291 119.914 0.038 0.000 2.443 95 V HA 0.448 4.567 4.120 -0.001 0.000 0.293 95 V C -0.818 175.272 176.094 -0.007 0.000 1.021 95 V CA -0.878 61.357 62.300 -0.109 0.000 0.848 95 V CB 0.532 32.245 31.823 -0.184 0.000 0.998 95 V HN 0.674 nan 8.190 nan 0.000 0.424 96 F N 3.414 123.339 119.950 -0.041 0.000 2.593 96 F HA 0.842 5.369 4.527 -0.001 0.000 0.320 96 F C -0.757 175.079 175.800 0.060 0.000 1.060 96 F CA -1.784 56.235 58.000 0.031 0.000 0.940 96 F CB 1.208 40.196 39.000 -0.019 0.000 1.268 96 F HN 0.318 nan 8.300 nan 0.000 0.475 97 L N 2.780 124.233 121.223 0.383 0.000 2.499 97 L HA 0.158 4.498 4.340 -0.001 0.000 0.273 97 L C 0.558 177.493 176.870 0.109 0.000 1.195 97 L CA 0.410 55.383 54.840 0.223 0.000 0.882 97 L CB -0.173 41.961 42.059 0.125 0.000 1.133 97 L HN 0.789 nan 8.230 nan 0.000 0.483 98 N N 4.731 123.394 118.700 -0.062 0.000 3.111 98 N HA 0.061 4.800 4.740 -0.001 0.000 0.302 98 N C -0.934 174.542 175.510 -0.056 0.000 1.317 98 N CA 0.196 53.177 53.050 -0.115 0.000 1.151 98 N CB -0.230 38.115 38.487 -0.237 0.000 1.456 98 N HN 0.701 nan 8.380 nan 0.000 0.547 99 Q N 0.650 120.447 119.800 -0.005 0.000 2.271 99 Q HA 0.223 4.563 4.340 -0.001 0.000 0.268 99 Q C -1.270 174.753 176.000 0.039 0.000 1.021 99 Q CA -0.673 55.138 55.803 0.013 0.000 0.802 99 Q CB 1.652 30.398 28.738 0.013 0.000 1.282 99 Q HN 0.323 nan 8.270 nan 0.000 0.431 100 C N 4.110 123.452 119.300 0.069 0.000 2.593 100 C HA 0.313 4.773 4.460 -0.001 0.000 0.409 100 C C 1.491 176.580 174.990 0.164 0.000 1.304 100 C CA -0.127 58.982 59.018 0.151 0.000 2.007 100 C CB -0.120 27.729 27.740 0.181 0.000 2.614 100 C HN 0.979 nan 8.230 nan 0.000 0.585 101 R N 1.892 122.569 120.500 0.295 0.000 2.307 101 R HA -0.027 4.312 4.340 -0.001 0.000 0.199 101 R C 1.848 178.299 176.300 0.250 0.000 1.000 101 R CA 0.401 56.715 56.100 0.357 0.000 1.023 101 R CB -0.306 30.359 30.300 0.609 0.000 0.908 101 R HN 0.854 nan 8.270 nan 0.000 0.473 102 H N 0.287 119.217 119.070 -0.233 0.000 2.265 102 H HA -0.023 4.533 4.556 -0.001 0.000 0.305 102 H C 0.971 176.134 175.328 -0.275 0.000 1.054 102 H CA 1.286 56.990 56.048 -0.574 0.000 1.296 102 H CB 0.483 29.388 29.762 -1.429 0.000 1.395 102 H HN -0.091 nan 8.280 nan 0.000 0.502 103 R N -0.787 119.525 120.500 -0.313 0.000 2.616 103 R HA 0.173 4.512 4.340 -0.001 0.000 0.427 103 R C 0.286 176.591 176.300 0.009 0.000 1.030 103 R CA 0.625 56.598 56.100 -0.211 0.000 1.133 103 R CB 0.561 30.675 30.300 -0.310 0.000 1.444 103 R HN 0.685 nan 8.270 nan 0.000 0.578 104 G N 0.529 109.350 108.800 0.034 0.000 2.175 104 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.244 104 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.244 104 G C 0.099 175.045 174.900 0.075 0.000 0.982 104 G CA 0.321 45.456 45.100 0.058 0.000 0.641 104 G HN 0.304 nan 8.290 nan 0.000 0.527 105 M N 1.169 120.841 119.600 0.119 0.000 2.250 105 M HA 0.467 4.947 4.480 -0.001 0.000 0.325 105 M C 0.853 177.197 176.300 0.073 0.000 1.084 105 M CA -0.595 54.770 55.300 0.110 0.000 1.161 105 M CB 0.332 33.042 32.600 0.183 0.000 1.481 105 M HN 0.276 nan 8.290 nan 0.000 0.449 106 R N 4.021 124.547 120.500 0.043 0.000 2.351 106 R HA 0.161 4.500 4.340 -0.001 0.000 0.318 106 R C 0.574 176.892 176.300 0.030 0.000 1.055 106 R CA 0.009 56.118 56.100 0.016 0.000 0.968 106 R CB -0.068 30.236 30.300 0.006 0.000 0.974 106 R HN 0.938 nan 8.270 nan 0.000 0.439 107 I N 2.737 123.304 120.570 -0.004 0.000 2.233 107 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 107 I C 1.043 177.164 176.117 0.006 0.000 1.093 107 I CA 0.708 62.013 61.300 0.009 0.000 1.380 107 I CB 0.077 37.988 38.000 -0.148 0.000 1.067 107 I HN 0.522 nan 8.210 nan 0.000 0.413 108 C N 2.021 121.248 119.300 -0.122 0.000 2.251 108 C HA 0.356 4.816 4.460 -0.001 0.000 0.323 108 C C 1.543 176.512 174.990 -0.036 0.000 1.241 108 C CA -0.574 58.358 59.018 -0.143 0.000 1.601 108 C CB -0.279 27.184 27.740 -0.461 0.000 2.251 108 C HN 0.361 nan 8.230 nan 0.000 0.488 109 R N 2.601 123.130 120.500 0.048 0.000 2.362 109 R HA 0.143 4.483 4.340 -0.001 0.000 0.227 109 R C 0.828 177.195 176.300 0.111 0.000 0.905 109 R CA 0.132 56.275 56.100 0.071 0.000 1.067 109 R CB 0.382 30.726 30.300 0.073 0.000 1.078 109 R HN 0.809 nan 8.270 nan 0.000 0.516 110 S N -0.943 114.864 115.700 0.179 0.000 2.718 110 S HA 0.263 4.733 4.470 -0.001 0.000 0.300 110 S C 0.156 174.914 174.600 0.263 0.000 1.117 110 S CA -0.940 57.395 58.200 0.224 0.000 1.002 110 S CB 1.961 65.331 63.200 0.284 0.000 1.092 110 S HN -0.182 nan 8.310 nan 0.000 0.542 111 D N 1.154 121.653 120.400 0.165 0.000 2.084 111 D HA 0.293 4.933 4.640 -0.001 0.000 0.194 111 D C 0.742 177.097 176.300 0.092 0.000 0.990 111 D CA 2.021 56.082 54.000 0.101 0.000 0.826 111 D CB -0.225 40.575 40.800 0.001 0.000 0.971 111 D HN 0.864 nan 8.370 nan 0.000 0.453 112 A N -2.063 120.740 122.820 -0.027 0.000 2.586 112 A HA 0.719 5.038 4.320 -0.001 0.000 0.290 112 A C -0.124 177.060 177.584 -0.667 0.000 1.086 112 A CA 0.009 51.802 52.037 -0.406 0.000 0.665 112 A CB 1.387 20.220 19.000 -0.278 0.000 1.279 112 A HN 0.398 nan 8.150 nan 0.000 0.423 113 G N -0.066 108.072 108.800 -1.103 0.000 2.350 113 G HA2 0.355 4.314 3.960 -0.001 0.000 0.276 113 G HA3 0.355 4.314 3.960 -0.001 0.000 0.276 113 G C -1.783 172.749 174.900 -0.613 0.000 1.313 113 G CA -0.236 44.470 45.100 -0.656 0.000 0.903 113 G HN 1.044 nan 8.290 nan 0.000 0.490 114 N N 0.468 119.097 118.700 -0.119 0.000 2.362 114 N HA 0.704 5.443 4.740 -0.001 0.000 0.298 114 N C -0.524 175.132 175.510 0.243 0.000 1.048 114 N CA 0.322 53.418 53.050 0.076 0.000 0.858 114 N CB 1.822 40.327 38.487 0.029 0.000 1.218 114 N HN 1.207 nan 8.380 nan 0.000 0.488 115 A N 3.146 126.106 122.820 0.234 0.000 2.356 115 A HA 0.393 4.712 4.320 -0.001 0.000 0.310 115 A C 0.546 178.052 177.584 -0.131 0.000 1.075 115 A CA -0.570 51.442 52.037 -0.042 0.000 0.746 115 A CB 1.177 19.867 19.000 -0.516 0.000 1.221 115 A HN 0.645 nan 8.150 nan 0.000 0.443 116 K N 0.494 120.814 120.400 -0.132 0.000 2.361 116 K HA 0.389 4.709 4.320 -0.001 0.000 0.196 116 K C 0.522 177.036 176.600 -0.144 0.000 1.039 116 K CA 1.256 57.485 56.287 -0.096 0.000 1.001 116 K CB 0.394 32.864 32.500 -0.050 0.000 0.795 116 K HN 1.003 nan 8.250 nan 0.000 0.495 117 A N 0.017 122.665 122.820 -0.286 0.000 2.544 117 A HA 0.628 4.948 4.320 -0.001 0.000 0.291 117 A C -1.755 175.538 177.584 -0.484 0.000 1.055 117 A CA -0.822 51.056 52.037 -0.266 0.000 0.651 117 A CB 0.441 19.400 19.000 -0.068 0.000 1.296 117 A HN 0.015 nan 8.150 nan 0.000 0.431 118 F N 0.438 120.450 119.950 0.103 0.000 2.520 118 F HA 0.702 5.229 4.527 -0.001 0.000 0.322 118 F C 0.409 176.345 175.800 0.227 0.000 1.103 118 F CA -0.232 57.841 58.000 0.120 0.000 0.926 118 F CB 3.043 42.105 39.000 0.103 0.000 1.154 118 F HN 0.477 nan 8.300 nan 0.000 0.453 119 T N 0.991 115.767 114.554 0.372 0.000 2.893 119 T HA 0.245 4.594 4.350 -0.001 0.000 0.293 119 T C -1.210 173.687 174.700 0.328 0.000 1.027 119 T CA -0.620 61.674 62.100 0.323 0.000 0.988 119 T CB 1.668 70.650 68.868 0.190 0.000 1.043 119 T HN 0.752 nan 8.240 nan 0.000 0.461 120 C N 3.369 122.893 119.300 0.373 0.000 2.499 120 C HA 0.384 4.844 4.460 -0.001 0.000 0.386 120 C C 2.152 177.282 174.990 0.233 0.000 1.293 120 C CA 0.021 59.230 59.018 0.318 0.000 1.884 120 C CB -0.935 27.036 27.740 0.386 0.000 2.509 120 C HN 1.075 nan 8.230 nan 0.000 0.566 121 S N 4.318 120.124 115.700 0.177 0.000 2.453 121 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 121 S C 1.544 176.223 174.600 0.132 0.000 1.005 121 S CA 0.916 59.192 58.200 0.126 0.000 0.949 121 S CB -0.513 62.731 63.200 0.073 0.000 0.774 121 S HN 0.942 nan 8.310 nan 0.000 0.510 122 Y N 1.482 121.765 120.300 -0.029 0.000 2.114 122 Y HA -0.100 4.450 4.550 -0.001 0.000 0.284 122 Y C 2.013 177.688 175.900 -0.374 0.000 1.119 122 Y CA 1.546 59.515 58.100 -0.219 0.000 1.108 122 Y CB 0.148 38.487 38.460 -0.201 0.000 0.995 122 Y HN 0.415 nan 8.280 nan 0.000 0.491 123 H N -1.932 117.242 119.070 0.175 0.000 3.058 123 H HA 0.280 4.836 4.556 -0.001 0.000 0.266 123 H C 1.001 176.446 175.328 0.194 0.000 1.135 123 H CA 0.475 56.574 56.048 0.084 0.000 1.174 123 H CB 1.282 30.988 29.762 -0.093 0.000 1.581 123 H HN 0.477 nan 8.280 nan 0.000 0.553 124 G N 0.075 109.054 108.800 0.299 0.000 2.157 124 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.239 124 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.239 124 G C -0.441 174.654 174.900 0.325 0.000 0.982 124 G CA -0.359 44.907 45.100 0.277 0.000 0.650 124 G HN 0.175 nan 8.290 nan 0.000 0.527 125 W N 1.364 122.697 121.300 0.055 0.000 2.417 125 W HA 0.565 5.224 4.660 -0.001 0.000 0.332 125 W C 0.732 177.109 176.519 -0.237 0.000 1.413 125 W CA -0.048 57.232 57.345 -0.109 0.000 1.299 125 W CB -0.048 29.367 29.460 -0.074 0.000 1.304 125 W HN 0.662 nan 8.180 nan 0.000 0.565 126 A N 5.034 127.733 122.820 -0.202 0.000 2.303 126 A HA 0.803 5.123 4.320 -0.001 0.000 0.317 126 A C -1.629 175.675 177.584 -0.467 0.000 1.149 126 A CA -0.383 51.544 52.037 -0.182 0.000 0.822 126 A CB 0.650 19.600 19.000 -0.083 0.000 1.131 126 A HN 0.518 nan 8.150 nan 0.000 0.493 127 Y N 0.367 120.730 120.300 0.104 0.000 2.524 127 Y HA 0.407 4.957 4.550 -0.001 0.000 0.347 127 Y C -0.024 175.927 175.900 0.085 0.000 1.005 127 Y CA -1.097 57.048 58.100 0.076 0.000 1.025 127 Y CB 1.733 40.243 38.460 0.084 0.000 1.275 127 Y HN 0.834 nan 8.280 nan 0.000 0.460 128 D N 1.152 121.667 120.400 0.192 0.000 2.411 128 D HA 0.091 4.731 4.640 -0.001 0.000 0.251 128 D C 1.112 177.548 176.300 0.226 0.000 1.201 128 D CA -0.542 53.541 54.000 0.138 0.000 0.996 128 D CB 0.672 41.514 40.800 0.069 0.000 1.101 128 D HN 0.650 nan 8.370 nan 0.000 0.504 129 I N -3.640 117.045 120.570 0.191 0.000 3.083 129 I HA 0.010 4.180 4.170 -0.001 0.000 0.273 129 I C 1.634 177.941 176.117 0.317 0.000 1.297 129 I CA 0.990 62.483 61.300 0.322 0.000 1.452 129 I CB -0.381 37.742 38.000 0.204 0.000 1.078 129 I HN 0.308 nan 8.210 nan 0.000 0.484 130 A N 1.409 124.327 122.820 0.163 0.000 2.178 130 A HA 0.438 4.758 4.320 -0.001 0.000 0.211 130 A C 1.897 179.431 177.584 -0.085 0.000 1.157 130 A CA 0.589 52.686 52.037 0.101 0.000 0.780 130 A CB -0.620 18.417 19.000 0.062 0.000 0.828 130 A HN 0.874 nan 8.150 nan 0.000 0.476 131 G N -0.374 108.234 108.800 -0.320 0.000 2.165 131 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.226 131 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.226 131 G C -0.131 174.562 174.900 -0.345 0.000 1.035 131 G CA 0.276 44.801 45.100 -0.958 0.000 0.744 131 G HN 0.529 nan 8.290 nan 0.000 0.501 132 K N -0.429 119.941 120.400 -0.049 0.000 2.164 132 K HA 0.585 4.905 4.320 -0.001 0.000 0.258 132 K C -0.156 176.531 176.600 0.144 0.000 0.951 132 K CA -1.173 55.142 56.287 0.047 0.000 0.844 132 K CB 2.215 34.716 32.500 0.002 0.000 1.099 132 K HN 0.095 nan 8.250 nan 0.000 0.435 133 L N 4.371 125.654 121.223 0.100 0.000 2.433 133 L HA -0.004 4.335 4.340 -0.001 0.000 0.275 133 L C 0.558 177.310 176.870 -0.197 0.000 1.128 133 L CA 0.457 55.217 54.840 -0.134 0.000 0.875 133 L CB 0.723 42.707 42.059 -0.126 0.000 1.171 133 L HN 0.625 nan 8.230 nan 0.000 0.463 134 V N 1.387 121.159 119.914 -0.237 0.000 3.570 134 V HA 0.451 4.570 4.120 -0.001 0.000 0.257 134 V C 0.466 176.434 176.094 -0.211 0.000 1.272 134 V CA 0.003 62.197 62.300 -0.176 0.000 1.079 134 V CB 0.021 31.783 31.823 -0.102 0.000 0.829 134 V HN 0.808 nan 8.190 nan 0.000 0.454 135 N N 0.436 118.966 118.700 -0.283 0.000 2.519 135 N HA 0.409 5.149 4.740 -0.001 0.000 0.291 135 N C -1.811 173.480 175.510 -0.365 0.000 1.107 135 N CA -0.016 52.877 53.050 -0.262 0.000 0.904 135 N CB 2.618 41.003 38.487 -0.170 0.000 1.500 135 N HN 0.074 nan 8.380 nan 0.000 0.510 136 V N 4.871 124.544 119.914 -0.402 0.000 2.378 136 V HA 0.453 4.573 4.120 -0.001 0.000 0.288 136 V C -2.054 173.916 176.094 -0.207 0.000 1.016 136 V CA -1.692 60.301 62.300 -0.512 0.000 0.840 136 V CB 1.562 32.903 31.823 -0.803 0.000 0.994 136 V HN 0.534 nan 8.190 nan 0.000 0.431 137 P HA 0.200 nan 4.420 nan 0.000 0.265 137 P C -0.034 177.363 177.300 0.161 0.000 1.193 137 P CA 0.154 63.252 63.100 -0.004 0.000 0.765 137 P CB -0.063 31.749 31.700 0.186 0.000 0.823 138 F N -0.110 119.852 119.950 0.020 0.000 3.091 138 F HA -0.236 4.290 4.527 -0.001 0.000 0.288 138 F C 1.586 177.424 175.800 0.064 0.000 0.907 138 F CA 0.809 58.825 58.000 0.026 0.000 1.028 138 F CB -2.016 36.995 39.000 0.017 0.000 1.022 138 F HN 0.440 nan 8.300 nan 0.000 0.665 139 E N 0.624 120.906 120.200 0.137 0.000 2.150 139 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 139 E C 2.338 179.035 176.600 0.162 0.000 0.985 139 E CA 1.085 57.580 56.400 0.158 0.000 0.814 139 E CB 0.076 29.750 29.700 -0.044 0.000 0.752 139 E HN 0.389 nan 8.360 nan 0.000 0.466 140 K N 0.636 121.091 120.400 0.091 0.000 2.155 140 K HA -0.134 4.186 4.320 -0.001 0.000 0.203 140 K C 1.663 178.317 176.600 0.090 0.000 1.052 140 K CA 1.114 57.446 56.287 0.074 0.000 0.948 140 K CB 0.195 32.716 32.500 0.035 0.000 0.728 140 K HN 0.057 nan 8.250 nan 0.000 0.448 141 E N 0.190 120.466 120.200 0.126 0.000 2.122 141 E HA 0.039 4.389 4.350 -0.001 0.000 0.190 141 E C 0.722 177.343 176.600 0.035 0.000 0.977 141 E CA 0.682 57.147 56.400 0.107 0.000 0.820 141 E CB 0.115 29.935 29.700 0.201 0.000 0.770 141 E HN 0.289 nan 8.360 nan 0.000 0.462 142 A N -0.511 122.327 122.820 0.029 0.000 2.806 142 A HA 0.601 4.920 4.320 -0.001 0.000 0.254 142 A C -0.463 177.076 177.584 -0.074 0.000 1.437 142 A CA -0.675 51.263 52.037 -0.165 0.000 0.903 142 A CB -0.117 18.620 19.000 -0.437 0.000 1.609 142 A HN 0.108 nan 8.150 nan 0.000 0.505 154 D N 5.063 125.098 120.400 -0.609 0.000 2.629 154 D HA 0.385 5.024 4.640 -0.001 0.000 0.250 154 D C 0.314 176.198 176.300 -0.693 0.000 1.126 154 D CA -0.456 53.229 54.000 -0.525 0.000 0.852 154 D CB 2.118 42.792 40.800 -0.210 0.000 1.335 154 D HN 0.610 nan 8.370 nan 0.000 0.518 155 K N 1.911 121.929 120.400 -0.636 0.000 2.147 155 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 155 K C 1.657 178.129 176.600 -0.214 0.000 1.049 155 K CA 1.090 57.097 56.287 -0.467 0.000 0.936 155 K CB 0.054 32.336 32.500 -0.364 0.000 0.722 155 K HN 0.457 nan 8.250 nan 0.000 0.446 156 A N 2.138 124.850 122.820 -0.180 0.000 2.019 156 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 156 A C 1.591 179.114 177.584 -0.100 0.000 1.164 156 A CA 1.489 53.459 52.037 -0.111 0.000 0.644 156 A CB -0.327 18.613 19.000 -0.101 0.000 0.805 156 A HN 0.528 nan 8.150 nan 0.000 0.449 157 E N -3.278 116.838 120.200 -0.140 0.000 2.496 157 E HA 0.128 4.478 4.350 -0.001 0.000 0.200 157 E C 0.146 176.525 176.600 -0.369 0.000 1.016 157 E CA -0.459 55.805 56.400 -0.227 0.000 0.962 157 E CB -0.172 29.371 29.700 -0.262 0.000 1.071 157 E HN 0.734 nan 8.360 nan 0.000 0.457 158 W N 0.787 122.041 121.300 -0.076 0.000 2.284 158 W HA 0.385 5.045 4.660 -0.001 0.000 0.334 158 W C 0.836 177.457 176.519 0.170 0.000 0.917 158 W CA -0.529 56.849 57.345 0.055 0.000 1.621 158 W CB 1.199 30.691 29.460 0.053 0.000 1.129 158 W HN 0.133 nan 8.180 nan 0.000 0.528 159 G N 2.026 110.981 108.800 0.259 0.000 2.634 159 G HA2 0.347 4.307 3.960 -0.001 0.000 0.255 159 G HA3 0.347 4.307 3.960 -0.001 0.000 0.255 159 G C -2.195 172.810 174.900 0.175 0.000 1.205 159 G CA -0.847 44.414 45.100 0.268 0.000 0.884 159 G HN -0.286 nan 8.290 nan 0.000 0.549 160 P HA 0.072 nan 4.420 nan 0.000 0.269 160 P C -0.046 177.309 177.300 0.091 0.000 1.209 160 P CA -0.584 62.556 63.100 0.066 0.000 0.776 160 P CB 0.948 32.650 31.700 0.004 0.000 0.876 161 L N 3.212 124.492 121.223 0.094 0.000 2.559 161 L HA -0.016 4.323 4.340 -0.001 0.000 0.274 161 L C 0.495 177.545 176.870 0.301 0.000 1.205 161 L CA 0.868 55.775 54.840 0.111 0.000 0.907 161 L CB -0.410 41.627 42.059 -0.036 0.000 1.153 161 L HN 0.287 nan 8.230 nan 0.000 0.490 162 Q N 3.902 123.860 119.800 0.264 0.000 2.260 162 Q HA 0.662 5.002 4.340 -0.001 0.000 0.238 162 Q C -0.554 175.642 176.000 0.326 0.000 0.948 162 Q CA -0.183 55.789 55.803 0.282 0.000 0.895 162 Q CB 1.535 30.369 28.738 0.161 0.000 1.218 162 Q HN 0.833 nan 8.270 nan 0.000 0.470 163 A N 1.701 124.585 122.820 0.106 0.000 2.374 163 A HA 0.598 4.918 4.320 -0.001 0.000 0.317 163 A C -0.552 176.966 177.584 -0.110 0.000 1.094 163 A CA -0.777 51.167 52.037 -0.155 0.000 0.765 163 A CB 1.037 19.569 19.000 -0.780 0.000 1.268 163 A HN 0.659 nan 8.150 nan 0.000 0.438 164 R N 0.300 120.715 120.500 -0.142 0.000 2.489 164 R HA 0.383 4.722 4.340 -0.001 0.000 0.287 164 R C -0.902 175.429 176.300 0.051 0.000 1.053 164 R CA 0.081 56.159 56.100 -0.037 0.000 1.036 164 R CB 0.472 30.729 30.300 -0.071 0.000 0.966 164 R HN 0.399 nan 8.270 nan 0.000 0.432 165 V N 2.092 122.105 119.914 0.164 0.000 2.495 165 V HA 0.709 4.828 4.120 -0.001 0.000 0.298 165 V C -0.222 176.014 176.094 0.236 0.000 1.031 165 V CA -0.762 61.660 62.300 0.204 0.000 0.871 165 V CB 1.623 33.503 31.823 0.095 0.000 0.988 165 V HN 0.932 nan 8.190 nan 0.000 0.432 166 A N 3.076 126.042 122.820 0.244 0.000 2.475 166 A HA 0.879 5.199 4.320 -0.001 0.000 0.301 166 A C -0.414 177.215 177.584 0.075 0.000 1.059 166 A CA -0.569 51.490 52.037 0.036 0.000 0.710 166 A CB 2.042 20.861 19.000 -0.301 0.000 1.288 166 A HN 0.653 nan 8.150 nan 0.000 0.408 167 T N 1.254 115.833 114.554 0.041 0.000 2.797 167 T HA 0.481 4.831 4.350 -0.001 0.000 0.279 167 T C -1.371 173.392 174.700 0.104 0.000 0.991 167 T CA 0.113 62.258 62.100 0.074 0.000 0.979 167 T CB 0.697 69.562 68.868 -0.005 0.000 0.943 167 T HN 0.475 nan 8.240 nan 0.000 0.444 168 Y N 3.489 123.813 120.300 0.040 0.000 2.712 168 Y HA 0.297 4.847 4.550 -0.001 0.000 0.328 168 Y C 0.258 176.162 175.900 0.007 0.000 0.995 168 Y CA -0.776 57.322 58.100 -0.003 0.000 1.283 168 Y CB 0.097 38.539 38.460 -0.030 0.000 1.092 168 Y HN 0.693 nan 8.280 nan 0.000 0.519 169 K N 4.326 124.515 120.400 -0.352 0.000 3.689 169 K HA -0.276 4.043 4.320 -0.001 0.000 0.276 169 K C 0.933 177.447 176.600 -0.143 0.000 0.932 169 K CA 0.908 57.022 56.287 -0.289 0.000 0.758 169 K CB -1.605 30.646 32.500 -0.415 0.000 1.500 169 K HN 1.174 nan 8.250 nan 0.000 0.448 170 G N -0.226 108.456 108.800 -0.198 0.000 2.490 170 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.214 170 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.214 170 G C 0.182 174.771 174.900 -0.519 0.000 1.151 170 G CA -0.056 44.744 45.100 -0.499 0.000 0.684 170 G HN 0.240 nan 8.290 nan 0.000 0.518 171 L N 2.084 123.251 121.223 -0.094 0.000 2.462 171 L HA 0.449 4.789 4.340 -0.001 0.000 0.272 171 L C 0.428 177.311 176.870 0.021 0.000 1.166 171 L CA -0.406 54.449 54.840 0.026 0.000 0.880 171 L CB 1.296 43.472 42.059 0.195 0.000 1.142 171 L HN 0.092 nan 8.230 nan 0.000 0.473 172 V N 4.827 124.675 119.914 -0.111 0.000 2.364 172 V HA 0.332 4.452 4.120 -0.001 0.000 0.272 172 V C -0.131 175.872 176.094 -0.151 0.000 1.036 172 V CA -0.250 62.019 62.300 -0.051 0.000 0.880 172 V CB 0.796 32.590 31.823 -0.050 0.000 0.991 172 V HN 0.356 nan 8.190 nan 0.000 0.460 173 F N 2.759 122.762 119.950 0.089 0.000 2.492 173 F HA 0.845 5.372 4.527 -0.001 0.000 0.327 173 F C 0.442 176.415 175.800 0.288 0.000 1.079 173 F CA -0.454 57.657 58.000 0.185 0.000 0.967 173 F CB 2.015 41.131 39.000 0.194 0.000 1.169 173 F HN 0.552 nan 8.300 nan 0.000 0.472 174 A N 2.289 125.327 122.820 0.364 0.000 2.469 174 A HA 0.764 5.083 4.320 -0.001 0.000 0.299 174 A C -1.464 175.888 177.584 -0.386 0.000 1.098 174 A CA -0.629 51.419 52.037 0.018 0.000 0.737 174 A CB 1.892 20.755 19.000 -0.227 0.000 1.312 174 A HN 0.667 nan 8.150 nan 0.000 0.414 175 N N 0.042 118.256 118.700 -0.809 0.000 2.371 175 N HA 0.242 4.981 4.740 -0.001 0.000 0.280 175 N C -0.446 174.661 175.510 -0.670 0.000 1.084 175 N CA -0.485 51.959 53.050 -1.010 0.000 0.892 175 N CB 1.227 38.552 38.487 -1.937 0.000 1.653 175 N HN 0.713 nan 8.380 nan 0.000 0.480 176 W N 0.400 121.541 121.300 -0.265 0.000 2.480 176 W HA 0.112 4.772 4.660 -0.001 0.000 0.299 176 W C 0.726 177.168 176.519 -0.128 0.000 1.187 176 W CA -0.090 57.167 57.345 -0.147 0.000 1.347 176 W CB 0.055 29.467 29.460 -0.080 0.000 1.121 176 W HN 0.434 nan 8.180 nan 0.000 0.533 177 D N 0.913 121.381 120.400 0.113 0.000 2.382 177 D HA -0.020 4.620 4.640 -0.001 0.000 0.259 177 D C 1.360 177.655 176.300 -0.009 0.000 1.224 177 D CA 0.161 54.225 54.000 0.107 0.000 0.894 177 D CB 1.606 42.563 40.800 0.262 0.000 1.127 177 D HN 0.025 nan 8.370 nan 0.000 0.487 178 V N 2.051 121.979 119.914 0.024 0.000 2.667 178 V HA -0.156 3.964 4.120 -0.001 0.000 0.252 178 V C 1.629 177.703 176.094 -0.034 0.000 1.065 178 V CA 1.150 63.446 62.300 -0.006 0.000 1.083 178 V CB -0.635 31.199 31.823 0.019 0.000 0.692 178 V HN 0.486 nan 8.190 nan 0.000 0.468 179 Q N 0.714 120.505 119.800 -0.015 0.000 2.403 179 Q HA 0.441 4.780 4.340 -0.001 0.000 0.203 179 Q C 1.064 176.846 176.000 -0.365 0.000 0.932 179 Q CA 0.367 56.139 55.803 -0.053 0.000 0.945 179 Q CB 0.320 29.121 28.738 0.105 0.000 1.045 179 Q HN 0.786 nan 8.270 nan 0.000 0.511 180 A N 2.773 125.275 122.820 -0.530 0.000 2.351 180 A HA 0.337 4.656 4.320 -0.001 0.000 0.257 180 A C -2.124 175.110 177.584 -0.583 0.000 1.087 180 A CA -1.196 50.176 52.037 -1.108 0.000 0.798 180 A CB -0.095 18.537 19.000 -0.614 0.000 1.033 180 A HN 0.002 nan 8.150 nan 0.000 0.488 181 P HA 0.107 nan 4.420 nan 0.000 0.272 181 P C -0.538 176.848 177.300 0.142 0.000 1.223 181 P CA -0.290 62.703 63.100 -0.179 0.000 0.784 181 P CB 0.465 32.047 31.700 -0.197 0.000 0.923 182 D N 1.569 122.019 120.400 0.084 0.000 2.372 182 D HA -0.054 4.586 4.640 -0.001 0.000 0.243 182 D C 1.244 177.415 176.300 -0.216 0.000 1.297 182 D CA -0.481 53.555 54.000 0.061 0.000 0.958 182 D CB 0.584 41.368 40.800 -0.026 0.000 1.114 182 D HN 0.092 nan 8.370 nan 0.000 0.496 183 L N 0.211 121.029 121.223 -0.674 0.000 1.994 183 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 183 L C 2.311 178.912 176.870 -0.448 0.000 1.071 183 L CA 1.743 56.011 54.840 -0.953 0.000 0.745 183 L CB -0.817 40.602 42.059 -1.067 0.000 0.892 183 L HN 0.340 nan 8.230 nan 0.000 0.431 184 E N -0.755 119.273 120.200 -0.287 0.000 2.118 184 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 184 E C 2.039 178.572 176.600 -0.112 0.000 0.992 184 E CA 1.861 58.152 56.400 -0.181 0.000 0.804 184 E CB -0.780 28.866 29.700 -0.089 0.000 0.741 184 E HN 0.564 nan 8.360 nan 0.000 0.458 185 T N 0.600 115.108 114.554 -0.076 0.000 2.770 185 T HA -0.137 4.213 4.350 -0.001 0.000 0.263 185 T C 1.791 176.538 174.700 0.077 0.000 1.039 185 T CA 1.057 63.138 62.100 -0.031 0.000 1.142 185 T CB -0.549 68.277 68.868 -0.069 0.000 0.868 185 T HN 0.194 nan 8.240 nan 0.000 0.435 186 Y N 1.864 122.175 120.300 0.018 0.000 2.165 186 Y HA -0.106 4.444 4.550 -0.001 0.000 0.286 186 Y C 1.990 178.077 175.900 0.312 0.000 1.155 186 Y CA 1.195 59.490 58.100 0.325 0.000 1.164 186 Y CB -0.448 38.151 38.460 0.232 0.000 0.978 186 Y HN 0.110 nan 8.280 nan 0.000 0.513 187 L N -0.933 120.321 121.223 0.053 0.000 2.005 187 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 187 L C 2.087 178.948 176.870 -0.014 0.000 1.072 187 L CA 0.859 55.580 54.840 -0.199 0.000 0.744 187 L CB -1.304 40.505 42.059 -0.417 0.000 0.895 187 L HN 0.517 nan 8.230 nan 0.000 0.433 188 G N 1.206 110.022 108.800 0.026 0.000 2.556 188 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.283 188 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.283 188 G C 0.359 175.323 174.900 0.106 0.000 1.177 188 G CA 0.402 45.563 45.100 0.101 0.000 0.978 188 G HN 0.523 nan 8.290 nan 0.000 0.554 189 D N 1.487 122.014 120.400 0.211 0.000 2.336 189 D HA 0.427 5.067 4.640 -0.001 0.000 0.229 189 D C 1.916 178.380 176.300 0.274 0.000 1.061 189 D CA 1.460 55.602 54.000 0.235 0.000 0.875 189 D CB -0.371 40.617 40.800 0.314 0.000 0.904 189 D HN 0.992 nan 8.370 nan 0.000 0.525 190 A N 0.526 123.522 122.820 0.294 0.000 2.123 190 A HA 0.030 4.350 4.320 -0.001 0.000 0.214 190 A C 2.227 179.863 177.584 0.087 0.000 1.152 190 A CA 0.057 52.255 52.037 0.267 0.000 0.728 190 A CB -0.326 18.855 19.000 0.301 0.000 0.814 190 A HN 0.082 nan 8.150 nan 0.000 0.464 191 R N 0.043 120.532 120.500 -0.017 0.000 2.096 191 R HA -0.137 4.202 4.340 -0.001 0.000 0.240 191 R C -0.790 175.529 176.300 0.031 0.000 1.139 191 R CA 1.991 58.058 56.100 -0.054 0.000 0.952 191 R CB -1.429 28.825 30.300 -0.076 0.000 0.854 191 R HN 0.372 nan 8.270 nan 0.000 0.436 192 P HA -0.168 nan 4.420 nan 0.000 0.216 192 P C 0.555 177.646 177.300 -0.349 0.000 1.150 192 P CA 1.417 64.368 63.100 -0.248 0.000 0.837 192 P CB -0.059 31.363 31.700 -0.462 0.000 0.786 193 Y N -1.743 118.447 120.300 -0.184 0.000 2.395 193 Y HA -0.010 4.540 4.550 -0.001 0.000 0.293 193 Y C 2.449 178.368 175.900 0.031 0.000 1.123 193 Y CA 0.728 58.719 58.100 -0.182 0.000 1.227 193 Y CB -0.863 37.423 38.460 -0.290 0.000 1.012 193 Y HN -0.116 nan 8.280 nan 0.000 0.552 194 M N -0.432 119.319 119.600 0.251 0.000 2.156 194 M HA -0.184 4.296 4.480 -0.001 0.000 0.264 194 M C 1.267 177.677 176.300 0.184 0.000 1.067 194 M CA 1.396 56.880 55.300 0.307 0.000 1.131 194 M CB -0.271 32.527 32.600 0.330 0.000 1.368 194 M HN 0.118 nan 8.290 nan 0.000 0.416 195 D N 0.491 120.975 120.400 0.139 0.000 2.221 195 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 195 D C 2.095 178.396 176.300 0.003 0.000 0.982 195 D CA 1.089 55.123 54.000 0.057 0.000 0.857 195 D CB -0.379 40.441 40.800 0.033 0.000 0.934 195 D HN 0.174 nan 8.370 nan 0.000 0.475 196 V N 0.965 120.881 119.914 0.004 0.000 2.380 196 V HA -0.260 3.860 4.120 -0.001 0.000 0.251 196 V C 2.316 178.486 176.094 0.127 0.000 1.063 196 V CA 1.653 63.963 62.300 0.017 0.000 1.055 196 V CB -0.393 31.461 31.823 0.051 0.000 0.657 196 V HN 0.263 nan 8.190 nan 0.000 0.455 197 M N -1.422 118.267 119.600 0.148 0.000 2.556 197 M HA 0.100 4.579 4.480 -0.001 0.000 0.264 197 M C 1.892 178.223 176.300 0.051 0.000 1.163 197 M CA 1.397 56.787 55.300 0.150 0.000 1.186 197 M CB 0.245 32.892 32.600 0.079 0.000 1.321 197 M HN 0.224 nan 8.290 nan 0.000 0.485 198 L N -0.652 120.579 121.223 0.013 0.000 2.168 198 L HA 0.040 4.380 4.340 -0.001 0.000 0.203 198 L C 0.702 177.551 176.870 -0.036 0.000 1.078 198 L CA 0.697 55.527 54.840 -0.016 0.000 0.780 198 L CB -0.177 41.868 42.059 -0.023 0.000 0.939 198 L HN 0.175 nan 8.230 nan 0.000 0.451 199 D N -0.428 119.947 120.400 -0.042 0.000 3.071 199 D HA 0.090 4.730 4.640 -0.001 0.000 0.259 199 D C 1.490 177.752 176.300 -0.063 0.000 1.331 199 D CA 0.027 53.992 54.000 -0.060 0.000 0.861 199 D CB 0.267 41.032 40.800 -0.059 0.000 1.059 199 D HN -0.026 nan 8.370 nan 0.000 0.486 200 R N -0.925 119.538 120.500 -0.062 0.000 2.161 200 R HA 0.126 4.466 4.340 -0.001 0.000 0.213 200 R C 0.157 176.411 176.300 -0.077 0.000 1.055 200 R CA 0.751 56.794 56.100 -0.094 0.000 0.996 200 R CB 0.409 30.652 30.300 -0.095 0.000 0.901 200 R HN 0.139 nan 8.270 nan 0.000 0.456 201 T N -0.024 114.503 114.554 -0.046 0.000 2.912 201 T HA 0.202 4.552 4.350 -0.001 0.000 0.299 201 T C -2.205 172.475 174.700 -0.032 0.000 1.052 201 T CA -1.566 60.515 62.100 -0.033 0.000 0.996 201 T CB 2.400 71.266 68.868 -0.004 0.000 1.070 201 T HN -0.164 nan 8.240 nan 0.000 0.465 202 P HA -0.122 nan 4.420 nan 0.000 0.216 202 P C 1.424 178.710 177.300 -0.024 0.000 1.150 202 P CA 1.020 64.102 63.100 -0.030 0.000 0.837 202 P CB -0.090 31.594 31.700 -0.026 0.000 0.786 203 A N -0.434 122.378 122.820 -0.013 0.000 1.969 203 A HA 0.312 4.631 4.320 -0.001 0.000 0.218 203 A C 1.360 178.941 177.584 -0.005 0.000 1.169 203 A CA 1.497 53.531 52.037 -0.006 0.000 0.635 203 A CB -1.312 17.690 19.000 0.004 0.000 0.810 203 A HN 0.451 nan 8.150 nan 0.000 0.445 204 G N -1.822 106.974 108.800 -0.007 0.000 2.698 204 G HA2 0.089 4.048 3.960 -0.001 0.000 0.225 204 G HA3 0.089 4.048 3.960 -0.001 0.000 0.225 204 G C 0.072 174.980 174.900 0.013 0.000 1.345 204 G CA 0.067 45.166 45.100 -0.001 0.000 0.871 204 G HN 1.479 nan 8.290 nan 0.000 0.540 205 T N -2.583 111.993 114.554 0.038 0.000 2.928 205 T HA 0.723 5.073 4.350 -0.001 0.000 0.284 205 T C -0.106 174.570 174.700 -0.040 0.000 1.008 205 T CA -0.237 61.859 62.100 -0.007 0.000 1.057 205 T CB 2.082 70.936 68.868 -0.024 0.000 1.018 205 T HN 1.508 nan 8.240 nan 0.000 0.493 206 V N 1.236 121.046 119.914 -0.173 0.000 2.656 206 V HA 0.704 4.823 4.120 -0.001 0.000 0.307 206 V C 0.360 176.230 176.094 -0.374 0.000 1.051 206 V CA -1.258 60.898 62.300 -0.239 0.000 0.893 206 V CB 1.663 33.426 31.823 -0.100 0.000 0.999 206 V HN 1.319 nan 8.190 nan 0.000 0.426 207 A N 5.475 127.988 122.820 -0.512 0.000 2.409 207 A HA 0.660 4.980 4.320 -0.001 0.000 0.262 207 A C -0.114 177.392 177.584 -0.130 0.000 1.113 207 A CA -0.223 51.619 52.037 -0.326 0.000 0.790 207 A CB -0.059 18.591 19.000 -0.583 0.000 1.046 207 A HN 0.760 nan 8.150 nan 0.000 0.496 208 I N 2.233 122.800 120.570 -0.003 0.000 2.634 208 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 208 I C 1.464 177.631 176.117 0.084 0.000 1.124 208 I CA 0.026 61.349 61.300 0.038 0.000 1.417 208 I CB 0.678 38.719 38.000 0.068 0.000 1.396 208 I HN 0.754 nan 8.210 nan 0.000 0.571 209 G N 3.613 112.450 108.800 0.062 0.000 2.484 209 G HA2 0.423 4.382 3.960 -0.001 0.000 0.235 209 G HA3 0.423 4.382 3.960 -0.001 0.000 0.235 209 G C 0.255 175.208 174.900 0.088 0.000 1.282 209 G CA 0.370 45.513 45.100 0.072 0.000 0.857 209 G HN 1.183 nan 8.290 nan 0.000 0.571 210 G N -0.049 108.795 108.800 0.074 0.000 3.039 210 G HA2 0.214 4.173 3.960 -0.001 0.000 0.686 210 G HA3 0.214 4.173 3.960 -0.001 0.000 0.686 210 G C -0.502 174.449 174.900 0.086 0.000 1.066 210 G CA 0.064 45.196 45.100 0.053 0.000 0.774 210 G HN 1.338 nan 8.290 nan 0.000 0.591 211 M N 2.470 122.079 119.600 0.015 0.000 2.053 211 M HA 0.508 4.988 4.480 -0.001 0.000 0.297 211 M C 0.215 176.509 176.300 -0.010 0.000 0.921 211 M CA -0.619 54.697 55.300 0.027 0.000 0.918 211 M CB 1.012 33.548 32.600 -0.107 0.000 1.499 211 M HN 0.624 nan 8.290 nan 0.000 0.422 212 Q N 3.968 123.843 119.800 0.125 0.000 2.313 212 Q HA 0.300 4.639 4.340 -0.001 0.000 0.266 212 Q C -1.038 175.057 176.000 0.159 0.000 0.989 212 Q CA 0.368 56.292 55.803 0.202 0.000 0.890 212 Q CB 0.875 29.852 28.738 0.398 0.000 1.200 212 Q HN 0.517 nan 8.270 nan 0.000 0.396 213 K N 2.747 123.216 120.400 0.115 0.000 2.471 213 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 213 K C -1.447 175.346 176.600 0.322 0.000 0.938 213 K CA -0.591 55.681 56.287 -0.026 0.000 0.796 213 K CB 1.343 33.569 32.500 -0.456 0.000 1.161 213 K HN 0.625 nan 8.250 nan 0.000 0.425 214 W N 0.014 121.405 121.300 0.153 0.000 3.042 214 W HA 0.631 5.291 4.660 -0.000 0.000 0.342 214 W C -1.861 174.796 176.519 0.231 0.000 1.240 214 W CA -1.080 56.364 57.345 0.166 0.000 1.166 214 W CB 0.513 30.059 29.460 0.143 0.000 1.469 214 W HN 0.076 nan 8.180 nan 0.000 0.579 215 V N 3.347 123.485 119.914 0.374 0.000 2.357 215 V HA 0.420 4.540 4.120 -0.001 0.000 0.284 215 V C -0.161 176.119 176.094 0.310 0.000 1.018 215 V CA -0.797 61.654 62.300 0.252 0.000 0.841 215 V CB 0.881 32.825 31.823 0.201 0.000 0.991 215 V HN 0.507 nan 8.190 nan 0.000 0.437 216 I N 7.339 128.076 120.570 0.277 0.000 2.362 216 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 216 I C -2.133 174.122 176.117 0.230 0.000 0.994 216 I CA -2.058 59.430 61.300 0.315 0.000 1.158 216 I CB 2.633 40.900 38.000 0.444 0.000 1.315 216 I HN 0.413 nan 8.210 nan 0.000 0.451 217 P HA 0.088 nan 4.420 nan 0.000 0.230 217 P C -0.599 176.784 177.300 0.138 0.000 1.791 217 P CA -0.077 63.104 63.100 0.136 0.000 1.020 217 P CB -0.442 31.321 31.700 0.104 0.000 1.977 218 C N -0.289 119.107 119.300 0.161 0.000 3.241 218 C HA 0.509 4.968 4.460 -0.001 0.000 0.312 218 C C 0.025 175.106 174.990 0.151 0.000 1.350 218 C CA -1.262 57.855 59.018 0.164 0.000 1.415 218 C CB 1.159 29.009 27.740 0.184 0.000 1.770 218 C HN 0.311 nan 8.230 nan 0.000 0.466 219 N N 1.449 120.262 118.700 0.189 0.000 2.441 219 N HA 0.027 4.766 4.740 -0.001 0.000 0.251 219 N C 1.182 176.642 175.510 -0.082 0.000 1.242 219 N CA 0.456 53.531 53.050 0.041 0.000 0.898 219 N CB 0.637 39.061 38.487 -0.105 0.000 1.100 219 N HN 1.011 nan 8.380 nan 0.000 0.443 220 W N 4.175 125.428 121.300 -0.079 0.000 2.425 220 W HA -0.038 4.621 4.660 -0.001 0.000 0.277 220 W C 0.791 177.094 176.519 -0.359 0.000 1.231 220 W CA 0.258 57.490 57.345 -0.189 0.000 1.248 220 W CB -0.455 29.027 29.460 0.037 0.000 1.117 220 W HN 0.500 nan 8.180 nan 0.000 0.568 221 K N 0.232 120.025 120.400 -1.011 0.000 2.288 221 K HA -0.057 4.262 4.320 -0.001 0.000 0.201 221 K C 1.809 178.031 176.600 -0.630 0.000 1.048 221 K CA 1.216 56.901 56.287 -1.002 0.000 0.956 221 K CB -0.546 31.278 32.500 -1.127 0.000 0.746 221 K HN 0.124 nan 8.250 nan 0.000 0.461 222 F N 0.797 120.393 119.950 -0.590 0.000 2.206 222 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 222 F C 2.508 177.674 175.800 -1.057 0.000 1.090 222 F CA 0.750 58.270 58.000 -0.799 0.000 1.323 222 F CB -0.117 38.261 39.000 -1.037 0.000 1.028 222 F HN 0.031 nan 8.300 nan 0.000 0.492 223 A N -0.025 122.099 122.820 -1.159 0.000 1.898 223 A HA 0.065 4.384 4.320 -0.001 0.000 0.214 223 A C 2.316 179.421 177.584 -0.798 0.000 1.183 223 A CA 1.230 52.390 52.037 -1.461 0.000 0.622 223 A CB -1.116 16.497 19.000 -2.311 0.000 0.824 223 A HN 0.271 nan 8.150 nan 0.000 0.444 224 A N -0.227 122.217 122.820 -0.628 0.000 1.877 224 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 224 A C 2.070 179.655 177.584 0.001 0.000 1.186 224 A CA 1.792 53.753 52.037 -0.127 0.000 0.620 224 A CB -0.580 18.468 19.000 0.081 0.000 0.822 224 A HN 0.602 nan 8.150 nan 0.000 0.443 225 E N -0.677 119.446 120.200 -0.128 0.000 2.110 225 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 225 E C 2.214 178.840 176.600 0.044 0.000 0.988 225 E CA 1.283 57.641 56.400 -0.071 0.000 0.804 225 E CB -0.173 29.484 29.700 -0.072 0.000 0.745 225 E HN 0.745 nan 8.360 nan 0.000 0.458 226 Q N -0.780 119.060 119.800 0.067 0.000 2.170 226 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 226 Q C 1.680 177.691 176.000 0.018 0.000 0.976 226 Q CA 1.234 57.084 55.803 0.079 0.000 0.858 226 Q CB 0.014 28.854 28.738 0.170 0.000 0.907 226 Q HN 0.273 nan 8.270 nan 0.000 0.433 227 F N -1.439 118.567 119.950 0.093 0.000 2.569 227 F HA -0.057 4.470 4.527 -0.001 0.000 0.295 227 F C 2.373 178.312 175.800 0.233 0.000 1.115 227 F CA 0.228 58.326 58.000 0.164 0.000 1.450 227 F CB -0.441 38.730 39.000 0.285 0.000 1.107 227 F HN 0.238 nan 8.300 nan 0.000 0.563 228 C N -1.427 118.057 119.300 0.308 0.000 2.466 228 C HA -0.027 4.433 4.460 -0.001 0.000 0.278 228 C C 2.721 177.854 174.990 0.237 0.000 1.288 228 C CA 1.697 60.851 59.018 0.226 0.000 1.722 228 C CB -0.750 27.057 27.740 0.112 0.000 2.017 228 C HN 0.468 nan 8.230 nan 0.000 0.488 229 S N -1.843 113.953 115.700 0.160 0.000 2.612 229 S HA 0.150 4.620 4.470 -0.001 0.000 0.278 229 S C -0.200 174.435 174.600 0.059 0.000 1.082 229 S CA -0.006 58.281 58.200 0.145 0.000 1.185 229 S CB -0.366 62.871 63.200 0.061 0.000 1.077 229 S HN 0.575 nan 8.310 nan 0.000 0.585 230 D N 2.018 122.358 120.400 -0.099 0.000 2.468 230 D HA 0.297 4.936 4.640 -0.001 0.000 0.218 230 D C 0.455 176.698 176.300 -0.095 0.000 1.155 230 D CA -0.105 53.907 54.000 0.019 0.000 0.924 230 D CB 1.127 42.007 40.800 0.133 0.000 1.029 230 D HN 0.332 nan 8.370 nan 0.000 0.515 231 M N 3.726 123.343 119.600 0.029 0.000 2.534 231 M HA 0.065 4.544 4.480 -0.001 0.000 0.263 231 M C 1.463 177.960 176.300 0.330 0.000 1.152 231 M CA 0.580 55.938 55.300 0.097 0.000 1.145 231 M CB -0.215 32.424 32.600 0.064 0.000 1.333 231 M HN 0.459 nan 8.290 nan 0.000 0.477 232 Y N 0.841 121.310 120.300 0.281 0.000 2.096 232 Y HA -0.472 4.077 4.550 -0.001 0.000 0.276 232 Y C 2.631 178.549 175.900 0.030 0.000 1.209 232 Y CA 2.318 60.485 58.100 0.112 0.000 1.137 232 Y CB -0.334 38.182 38.460 0.094 0.000 0.956 232 Y HN 0.566 nan 8.280 nan 0.000 0.506 233 H N -1.244 117.861 119.070 0.057 0.000 2.389 233 H HA -0.056 4.499 4.556 -0.001 0.000 0.299 233 H C 2.065 177.409 175.328 0.027 0.000 1.081 233 H CA 1.237 57.249 56.048 -0.060 0.000 1.345 233 H CB -0.690 29.056 29.762 -0.026 0.000 1.393 233 H HN 0.415 nan 8.280 nan 0.000 0.520 234 A N 1.127 123.640 122.820 -0.512 0.000 2.016 234 A HA 0.107 4.426 4.320 -0.001 0.000 0.217 234 A C 2.620 180.270 177.584 0.110 0.000 1.162 234 A CA 0.873 52.870 52.037 -0.066 0.000 0.662 234 A CB -0.840 18.148 19.000 -0.020 0.000 0.812 234 A HN 0.585 nan 8.150 nan 0.000 0.450 235 G N -1.083 107.784 108.800 0.113 0.000 2.985 235 G HA2 0.264 4.223 3.960 -0.001 0.000 0.209 235 G HA3 0.264 4.223 3.960 -0.001 0.000 0.209 235 G C 0.956 175.799 174.900 -0.096 0.000 1.165 235 G CA 1.442 46.609 45.100 0.111 0.000 0.776 235 G HN 0.647 nan 8.290 nan 0.000 0.541 236 T N -3.168 111.294 114.554 -0.152 0.000 1.812 236 T HA 0.191 4.541 4.350 -0.001 0.000 0.173 236 T C 2.039 176.657 174.700 -0.136 0.000 0.710 236 T CA 1.207 63.186 62.100 -0.202 0.000 1.065 236 T CB 0.199 68.838 68.868 -0.382 0.000 3.214 236 T HN 0.017 nan 8.240 nan 0.000 0.403 237 T N -0.852 113.605 114.554 -0.161 0.000 3.031 237 T HA 0.117 4.466 4.350 -0.001 0.000 0.254 237 T C 2.062 176.676 174.700 -0.143 0.000 1.060 237 T CA 1.192 63.212 62.100 -0.133 0.000 1.135 237 T CB -1.193 67.594 68.868 -0.135 0.000 0.896 237 T HN 0.444 nan 8.240 nan 0.000 0.472 238 T N 1.542 115.992 114.554 -0.174 0.000 2.699 238 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 238 T C 1.226 175.705 174.700 -0.369 0.000 1.036 238 T CA 1.460 63.386 62.100 -0.290 0.000 1.147 238 T CB -0.376 68.304 68.868 -0.313 0.000 0.862 238 T HN 0.518 nan 8.240 nan 0.000 0.446 239 H N 0.122 119.152 119.070 -0.068 0.000 2.505 239 H HA 0.378 4.934 4.556 -0.001 0.000 0.286 239 H C 1.705 176.890 175.328 -0.239 0.000 1.072 239 H CA -0.224 55.713 56.048 -0.186 0.000 1.141 239 H CB -0.166 29.549 29.762 -0.078 0.000 1.550 239 H HN 0.294 nan 8.280 nan 0.000 0.547 240 L N 0.598 121.773 121.223 -0.081 0.000 2.042 240 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 240 L C 2.473 179.270 176.870 -0.121 0.000 1.076 240 L CA 1.905 56.694 54.840 -0.085 0.000 0.749 240 L CB -0.348 41.664 42.059 -0.078 0.000 0.893 240 L HN 0.261 nan 8.230 nan 0.000 0.432 241 S N -0.742 114.868 115.700 -0.150 0.000 2.461 241 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 241 S C 2.021 176.479 174.600 -0.238 0.000 1.005 241 S CA 0.532 58.636 58.200 -0.159 0.000 0.942 241 S CB -0.500 62.618 63.200 -0.136 0.000 0.776 241 S HN 0.400 nan 8.310 nan 0.000 0.514 242 G N 2.055 110.613 108.800 -0.403 0.000 2.403 242 G HA2 0.015 3.975 3.960 -0.001 0.000 0.216 242 G HA3 0.015 3.975 3.960 -0.001 0.000 0.216 242 G C 1.349 175.906 174.900 -0.571 0.000 1.154 242 G CA 0.788 45.423 45.100 -0.775 0.000 0.784 242 G HN 0.566 nan 8.290 nan 0.000 0.538 243 I N -0.070 120.289 120.570 -0.351 0.000 2.315 243 I HA -0.052 4.118 4.170 -0.001 0.000 0.248 243 I C 2.507 178.587 176.117 -0.061 0.000 1.117 243 I CA 0.309 61.564 61.300 -0.075 0.000 1.404 243 I CB -0.119 37.881 38.000 -0.001 0.000 1.071 243 I HN 0.105 nan 8.210 nan 0.000 0.419 244 L N 0.955 122.120 121.223 -0.096 0.000 2.083 244 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 244 L C 2.558 179.388 176.870 -0.066 0.000 1.083 244 L CA 1.898 56.696 54.840 -0.071 0.000 0.752 244 L CB -0.527 41.485 42.059 -0.079 0.000 0.899 244 L HN 0.211 nan 8.230 nan 0.000 0.433 245 A N -1.148 121.615 122.820 -0.094 0.000 2.067 245 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 245 A C 2.168 179.729 177.584 -0.038 0.000 1.158 245 A CA 1.317 53.309 52.037 -0.076 0.000 0.661 245 A CB -1.040 17.896 19.000 -0.107 0.000 0.801 245 A HN 0.495 nan 8.150 nan 0.000 0.452 246 G N -0.432 108.360 108.800 -0.013 0.000 2.838 246 G HA2 0.358 4.318 3.960 -0.001 0.000 0.210 246 G HA3 0.358 4.318 3.960 -0.001 0.000 0.210 246 G C 0.662 175.574 174.900 0.021 0.000 1.153 246 G CA 0.474 45.591 45.100 0.029 0.000 0.778 246 G HN 0.650 nan 8.290 nan 0.000 0.539 247 I N -1.421 119.152 120.570 0.005 0.000 2.577 247 I HA 0.532 4.702 4.170 -0.001 0.000 0.305 247 I C -2.219 173.897 176.117 -0.001 0.000 0.986 247 I CA -2.923 58.380 61.300 0.005 0.000 1.189 247 I CB 1.343 39.344 38.000 0.002 0.000 1.355 247 I HN -0.256 nan 8.210 nan 0.000 0.476 248 P HA 0.054 nan 4.420 nan 0.000 0.263 248 P C -2.054 175.242 177.300 -0.007 0.000 1.175 248 P CA -0.838 62.261 63.100 -0.001 0.000 0.761 248 P CB -0.278 31.423 31.700 0.001 0.000 0.794 249 P HA -0.152 nan 4.420 nan 0.000 0.221 249 P C 0.665 177.958 177.300 -0.013 0.000 1.145 249 P CA 1.456 64.547 63.100 -0.015 0.000 0.795 249 P CB 0.212 31.903 31.700 -0.015 0.000 0.775 250 E N -1.632 118.562 120.200 -0.009 0.000 2.474 250 E HA 0.150 4.500 4.350 -0.001 0.000 0.194 250 E C 1.008 177.604 176.600 -0.008 0.000 1.041 250 E CA 0.032 56.427 56.400 -0.008 0.000 0.874 250 E CB -0.187 29.510 29.700 -0.006 0.000 0.914 250 E HN 0.268 nan 8.360 nan 0.000 0.498 251 M N 1.397 120.992 119.600 -0.008 0.000 2.233 251 M HA 0.124 4.604 4.480 -0.001 0.000 0.355 251 M C -0.751 175.542 176.300 -0.011 0.000 1.191 251 M CA -0.359 54.937 55.300 -0.007 0.000 1.101 251 M CB 0.874 33.472 32.600 -0.003 0.000 1.592 251 M HN -0.102 nan 8.290 nan 0.000 0.461 252 D N 2.496 122.890 120.400 -0.010 0.000 2.340 252 D HA 0.136 4.776 4.640 -0.001 0.000 0.251 252 D C 0.606 176.897 176.300 -0.014 0.000 1.080 252 D CA -0.422 53.570 54.000 -0.014 0.000 0.971 252 D CB 1.379 42.172 40.800 -0.013 0.000 1.137 252 D HN 0.480 nan 8.370 nan 0.000 0.475 253 L N 1.431 122.642 121.223 -0.019 0.000 2.362 253 L HA -0.142 4.197 4.340 -0.001 0.000 0.219 253 L C 2.103 178.965 176.870 -0.015 0.000 1.134 253 L CA 1.317 56.145 54.840 -0.020 0.000 0.807 253 L CB -0.641 41.401 42.059 -0.028 0.000 0.927 253 L HN 0.419 nan 8.230 nan 0.000 0.447 254 S N -0.610 115.082 115.700 -0.013 0.000 2.402 254 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 254 S C 1.483 176.080 174.600 -0.005 0.000 1.021 254 S CA 0.912 59.107 58.200 -0.009 0.000 0.974 254 S CB -0.566 62.629 63.200 -0.009 0.000 0.800 254 S HN 0.766 nan 8.310 nan 0.000 0.484 255 Q N 0.884 120.682 119.800 -0.004 0.000 2.211 255 Q HA 0.639 4.979 4.340 -0.001 0.000 0.231 255 Q C 0.092 176.094 176.000 0.002 0.000 0.865 255 Q CA -0.223 55.581 55.803 0.000 0.000 0.997 255 Q CB 0.161 28.899 28.738 0.001 0.000 1.101 255 Q HN 0.479 nan 8.270 nan 0.000 0.468 256 A N 1.531 124.352 122.820 0.001 0.000 2.320 256 A HA 0.267 4.587 4.320 -0.001 0.000 0.287 256 A C -0.329 177.258 177.584 0.005 0.000 1.181 256 A CA -0.535 51.505 52.037 0.004 0.000 0.831 256 A CB 0.793 19.795 19.000 0.003 0.000 1.102 256 A HN 0.394 nan 8.150 nan 0.000 0.513 257 Q N 2.208 122.011 119.800 0.005 0.000 2.244 257 Q HA 0.225 4.565 4.340 -0.001 0.000 0.278 257 Q C -0.610 175.384 176.000 -0.010 0.000 1.093 257 Q CA 0.641 56.443 55.803 -0.001 0.000 0.916 257 Q CB 0.105 28.841 28.738 -0.004 0.000 1.159 257 Q HN 0.640 nan 8.270 nan 0.000 0.384 258 I N 7.430 127.999 120.570 -0.002 0.000 2.322 258 I HA 0.351 4.521 4.170 -0.001 0.000 0.292 258 I C -2.160 173.950 176.117 -0.012 0.000 1.060 258 I CA -2.538 58.765 61.300 0.005 0.000 1.309 258 I CB 0.985 39.003 38.000 0.029 0.000 1.415 258 I HN 0.662 nan 8.210 nan 0.000 0.492 259 P HA 0.225 nan 4.420 nan 0.000 0.282 259 P C 0.016 177.332 177.300 0.027 0.000 1.274 259 P CA -0.269 62.680 63.100 -0.252 0.000 0.770 259 P CB 0.904 32.006 31.700 -0.996 0.000 0.867 260 T N -0.873 113.750 114.554 0.115 0.000 3.043 260 T HA 0.188 4.538 4.350 -0.001 0.000 0.272 260 T C 0.404 175.272 174.700 0.280 0.000 0.990 260 T CA -0.195 62.092 62.100 0.312 0.000 0.897 260 T CB 0.083 69.134 68.868 0.305 0.000 1.111 260 T HN 0.173 nan 8.240 nan 0.000 0.529 261 K N 1.025 121.528 120.400 0.171 0.000 2.293 261 K HA 0.631 4.951 4.320 -0.001 0.000 0.267 261 K C -0.286 176.410 176.600 0.160 0.000 1.010 261 K CA -0.337 56.066 56.287 0.193 0.000 0.875 261 K CB 0.803 33.401 32.500 0.164 0.000 1.106 261 K HN 0.480 nan 8.250 nan 0.000 0.450 262 G N 2.330 111.152 108.800 0.036 0.000 2.342 262 G HA2 0.189 4.148 3.960 -0.001 0.000 0.297 262 G HA3 0.189 4.148 3.960 -0.001 0.000 0.297 262 G C -1.771 172.836 174.900 -0.489 0.000 1.313 262 G CA -0.732 44.229 45.100 -0.232 0.000 0.830 262 G HN 0.544 nan 8.290 nan 0.000 0.506 263 N N -0.520 117.542 118.700 -1.064 0.000 2.571 263 N HA 0.544 5.283 4.740 -0.001 0.000 0.273 263 N C -1.312 173.238 175.510 -1.600 0.000 1.340 263 N CA -0.561 51.808 53.050 -1.136 0.000 0.789 263 N CB 2.636 40.565 38.487 -0.929 0.000 1.514 263 N HN 0.691 nan 8.380 nan 0.000 0.499 264 Q N 0.716 119.925 119.800 -0.985 0.000 2.397 264 Q HA 0.488 4.827 4.340 -0.001 0.000 0.275 264 Q C -1.865 173.951 176.000 -0.306 0.000 1.090 264 Q CA -0.649 54.739 55.803 -0.691 0.000 0.809 264 Q CB 2.104 30.603 28.738 -0.399 0.000 1.362 264 Q HN 0.541 nan 8.270 nan 0.000 0.431 265 F N 2.934 122.701 119.950 -0.305 0.000 2.507 265 F HA 0.586 5.113 4.527 -0.001 0.000 0.325 265 F C -1.293 174.431 175.800 -0.126 0.000 1.116 265 F CA -0.762 57.136 58.000 -0.169 0.000 0.930 265 F CB 1.461 40.255 39.000 -0.343 0.000 1.146 265 F HN 0.553 nan 8.300 nan 0.000 0.447 266 R N 5.032 124.999 120.500 -0.888 0.000 2.445 266 R HA 0.780 5.120 4.340 -0.001 0.000 0.308 266 R C -0.926 174.610 176.300 -1.272 0.000 0.961 266 R CA -0.752 54.821 56.100 -0.878 0.000 0.862 266 R CB 1.406 31.465 30.300 -0.401 0.000 1.144 266 R HN 0.918 nan 8.270 nan 0.000 0.447 267 A N 3.201 125.438 122.820 -0.971 0.000 2.445 267 A HA 0.358 4.677 4.320 -0.001 0.000 0.242 267 A C 1.205 178.694 177.584 -0.159 0.000 1.075 267 A CA 0.424 52.219 52.037 -0.403 0.000 0.777 267 A CB 0.589 19.570 19.000 -0.032 0.000 1.013 267 A HN 1.044 nan 8.150 nan 0.000 0.493 268 A N 1.706 124.562 122.820 0.060 0.000 1.865 268 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 268 A C 0.731 178.411 177.584 0.160 0.000 1.191 268 A CA 1.716 53.820 52.037 0.112 0.000 0.623 268 A CB -0.389 18.718 19.000 0.178 0.000 0.826 268 A HN 1.236 nan 8.150 nan 0.000 0.444 269 W N -3.144 118.138 121.300 -0.030 0.000 3.032 269 W HA 0.470 5.130 4.660 -0.001 0.000 0.335 269 W C 0.532 176.897 176.519 -0.257 0.000 1.154 269 W CA 0.191 57.493 57.345 -0.070 0.000 1.204 269 W CB 1.475 30.942 29.460 0.011 0.000 1.416 269 W HN 0.838 nan 8.180 nan 0.000 0.521 270 G N 1.420 109.295 108.800 -1.541 0.000 2.316 270 G HA2 0.138 4.097 3.960 -0.001 0.000 0.203 270 G HA3 0.138 4.097 3.960 -0.001 0.000 0.203 270 G C 1.006 174.511 174.900 -2.324 0.000 0.999 270 G CA 0.536 44.239 45.100 -2.329 0.000 0.649 270 G HN 2.166 nan 8.290 nan 0.000 0.489 271 G N -0.005 107.975 108.800 -1.366 0.000 2.143 271 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.249 271 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.249 271 G C 0.283 174.847 174.900 -0.561 0.000 0.981 271 G CA 0.937 45.505 45.100 -0.887 0.000 0.665 271 G HN 1.390 nan 8.290 nan 0.000 0.528 272 H N 0.347 119.268 119.070 -0.248 0.000 2.603 272 H HA 0.617 5.173 4.556 -0.001 0.000 0.370 272 H C 0.802 176.074 175.328 -0.094 0.000 1.225 272 H CA 0.545 56.557 56.048 -0.059 0.000 1.410 272 H CB 1.354 31.134 29.762 0.029 0.000 1.495 272 H HN 0.916 nan 8.280 nan 0.000 0.602 273 G N -0.934 107.949 108.800 0.140 0.000 2.632 273 G HA2 0.400 4.359 3.960 -0.001 0.000 0.292 273 G HA3 0.400 4.359 3.960 -0.001 0.000 0.292 273 G C -1.435 173.546 174.900 0.135 0.000 1.465 273 G CA -0.435 44.699 45.100 0.057 0.000 0.824 273 G HN 0.628 nan 8.290 nan 0.000 0.509 274 S N -1.360 114.410 115.700 0.116 0.000 2.533 274 S HA 0.848 5.317 4.470 -0.001 0.000 0.271 274 S C -0.203 174.296 174.600 -0.168 0.000 1.143 274 S CA 0.161 58.338 58.200 -0.038 0.000 0.891 274 S CB 1.644 64.807 63.200 -0.062 0.000 1.105 274 S HN 1.818 nan 8.310 nan 0.000 0.468 275 G N 1.970 110.353 108.800 -0.695 0.000 2.571 275 G HA2 0.803 4.762 3.960 -0.001 0.000 0.304 275 G HA3 0.803 4.762 3.960 -0.001 0.000 0.304 275 G C -1.575 172.992 174.900 -0.554 0.000 1.314 275 G CA -0.732 43.881 45.100 -0.813 0.000 0.975 275 G HN 0.946 nan 8.290 nan 0.000 0.485 276 W N 0.516 121.453 121.300 -0.605 0.000 3.146 276 W HA 0.676 5.336 4.660 -0.001 0.000 0.319 276 W C -1.971 174.279 176.519 -0.449 0.000 1.258 276 W CA -1.976 55.071 57.345 -0.497 0.000 1.189 276 W CB 0.758 30.020 29.460 -0.330 0.000 1.412 276 W HN 0.537 nan 8.180 nan 0.000 0.567 277 Y N 1.307 121.626 120.300 0.030 0.000 2.320 277 Y HA 0.584 5.134 4.550 -0.001 0.000 0.324 277 Y C 0.231 176.250 175.900 0.200 0.000 1.190 277 Y CA -1.219 56.885 58.100 0.006 0.000 1.215 277 Y CB 1.590 40.073 38.460 0.037 0.000 1.221 277 Y HN 0.214 nan 8.280 nan 0.000 0.486 278 V N 2.706 122.829 119.914 0.349 0.000 2.448 278 V HA 0.171 4.290 4.120 -0.001 0.000 0.295 278 V C -0.769 175.481 176.094 0.261 0.000 1.025 278 V CA -1.102 61.415 62.300 0.361 0.000 0.859 278 V CB 1.369 33.446 31.823 0.423 0.000 0.988 278 V HN 0.896 nan 8.190 nan 0.000 0.431 279 D N 3.861 124.401 120.400 0.233 0.000 2.746 279 D HA -0.157 4.483 4.640 -0.001 0.000 0.241 279 D C 0.115 176.492 176.300 0.128 0.000 1.140 279 D CA 0.882 54.982 54.000 0.167 0.000 0.707 279 D CB -0.384 40.501 40.800 0.143 0.000 1.034 279 D HN 0.824 nan 8.370 nan 0.000 0.423 280 E N -0.414 119.867 120.200 0.135 0.000 3.626 280 E HA 0.161 4.511 4.350 -0.001 0.000 0.245 280 E C -1.693 174.963 176.600 0.093 0.000 1.236 280 E CA -1.023 55.417 56.400 0.065 0.000 1.072 280 E CB 1.045 30.712 29.700 -0.055 0.000 1.309 280 E HN 0.024 nan 8.360 nan 0.000 0.400 281 P HA -0.099 nan 4.420 nan 0.000 0.225 281 P C 1.275 178.624 177.300 0.083 0.000 1.148 281 P CA 0.739 63.906 63.100 0.112 0.000 0.779 281 P CB 0.435 32.199 31.700 0.107 0.000 0.780 282 G N 1.112 109.946 108.800 0.057 0.000 2.408 282 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 282 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 282 G C 1.802 176.730 174.900 0.048 0.000 1.150 282 G CA 1.155 46.279 45.100 0.041 0.000 0.776 282 G HN 0.442 nan 8.290 nan 0.000 0.542 283 S N 0.447 116.178 115.700 0.052 0.000 2.399 283 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 283 S C 2.251 176.944 174.600 0.155 0.000 1.022 283 S CA 1.275 59.534 58.200 0.098 0.000 0.983 283 S CB -0.306 62.948 63.200 0.090 0.000 0.803 283 S HN 0.196 nan 8.310 nan 0.000 0.480 284 L N 0.980 122.296 121.223 0.156 0.000 2.109 284 L HA 0.244 4.584 4.340 -0.001 0.000 0.207 284 L C 2.189 179.086 176.870 0.044 0.000 1.086 284 L CA 1.335 56.269 54.840 0.157 0.000 0.760 284 L CB -0.994 41.129 42.059 0.107 0.000 0.910 284 L HN 0.413 nan 8.230 nan 0.000 0.437 285 L N 0.139 121.382 121.223 0.032 0.000 2.017 285 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 285 L C 2.505 179.361 176.870 -0.023 0.000 1.073 285 L CA 2.144 56.980 54.840 -0.007 0.000 0.745 285 L CB -1.089 40.980 42.059 0.016 0.000 0.894 285 L HN 0.246 nan 8.230 nan 0.000 0.432 286 A N -1.196 121.631 122.820 0.011 0.000 1.940 286 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 286 A C 2.174 179.761 177.584 0.006 0.000 1.176 286 A CA 2.158 54.212 52.037 0.028 0.000 0.631 286 A CB -0.958 18.084 19.000 0.069 0.000 0.814 286 A HN 0.363 nan 8.150 nan 0.000 0.446 287 V N -1.225 118.637 119.914 -0.087 0.000 2.500 287 V HA -0.038 4.082 4.120 -0.001 0.000 0.243 287 V C 2.076 177.996 176.094 -0.289 0.000 1.039 287 V CA 1.532 63.657 62.300 -0.291 0.000 1.053 287 V CB -0.322 31.067 31.823 -0.725 0.000 0.695 287 V HN 0.504 nan 8.190 nan 0.000 0.463 288 M N -0.630 118.778 119.600 -0.321 0.000 2.306 288 M HA 0.399 4.879 4.480 -0.001 0.000 0.292 288 M C 0.925 176.694 176.300 -0.884 0.000 1.018 288 M CA 0.821 55.776 55.300 -0.575 0.000 1.007 288 M CB 0.368 32.761 32.600 -0.346 0.000 1.510 288 M HN 0.481 nan 8.290 nan 0.000 0.537 289 G N 1.856 110.371 108.800 -0.476 0.000 2.796 289 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.571 289 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.571 289 G C -2.560 172.241 174.900 -0.165 0.000 1.370 289 G CA -0.776 44.152 45.100 -0.287 0.000 0.856 289 G HN 0.119 nan 8.290 nan 0.000 0.538 290 P HA 0.046 nan 4.420 nan 0.000 0.217 290 P C 1.789 179.084 177.300 -0.009 0.000 1.151 290 P CA 1.470 64.557 63.100 -0.021 0.000 0.828 290 P CB 0.037 31.739 31.700 0.004 0.000 0.788 291 K N -0.528 119.854 120.400 -0.029 0.000 2.097 291 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 291 K C 1.939 178.543 176.600 0.008 0.000 1.050 291 K CA 0.904 57.191 56.287 0.000 0.000 0.938 291 K CB -1.364 31.131 32.500 -0.008 0.000 0.718 291 K HN -0.037 nan 8.250 nan 0.000 0.442 292 V N 0.608 120.460 119.914 -0.103 0.000 2.379 292 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 292 V C 1.793 177.942 176.094 0.092 0.000 1.044 292 V CA 2.070 64.297 62.300 -0.121 0.000 1.036 292 V CB -0.630 30.911 31.823 -0.469 0.000 0.664 292 V HN 0.347 nan 8.190 nan 0.000 0.453 293 T N -0.366 114.216 114.554 0.046 0.000 2.720 293 T HA -0.295 4.054 4.350 -0.001 0.000 0.268 293 T C 1.913 176.731 174.700 0.196 0.000 1.037 293 T CA 1.935 64.111 62.100 0.126 0.000 1.144 293 T CB -0.236 68.672 68.868 0.067 0.000 0.864 293 T HN 0.432 nan 8.240 nan 0.000 0.444 294 Q N 0.312 120.206 119.800 0.157 0.000 2.050 294 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 294 Q C 1.955 178.077 176.000 0.205 0.000 0.980 294 Q CA 1.519 57.414 55.803 0.153 0.000 0.840 294 Q CB -0.705 28.103 28.738 0.117 0.000 0.898 294 Q HN 0.678 nan 8.270 nan 0.000 0.424 295 Y N -0.853 119.528 120.300 0.135 0.000 2.274 295 Y HA -0.225 4.324 4.550 -0.001 0.000 0.290 295 Y C 1.851 177.881 175.900 0.216 0.000 1.145 295 Y CA 1.901 60.100 58.100 0.165 0.000 1.203 295 Y CB -0.272 38.309 38.460 0.202 0.000 0.984 295 Y HN 0.396 nan 8.280 nan 0.000 0.533 296 W N 0.534 121.908 121.300 0.124 0.000 2.576 296 W HA -0.085 4.575 4.660 -0.001 0.000 0.270 296 W C 1.606 178.123 176.519 -0.004 0.000 1.255 296 W CA 2.009 59.390 57.345 0.061 0.000 1.314 296 W CB -0.012 29.541 29.460 0.154 0.000 1.101 296 W HN 0.294 nan 8.180 nan 0.000 0.595 297 T N -2.967 111.672 114.554 0.141 0.000 2.978 297 T HA 0.136 4.485 4.350 -0.001 0.000 0.248 297 T C 0.363 175.062 174.700 -0.001 0.000 1.018 297 T CA 0.116 62.255 62.100 0.065 0.000 1.026 297 T CB 0.535 69.499 68.868 0.160 0.000 1.032 297 T HN -0.226 nan 8.240 nan 0.000 0.485 298 E N 0.722 120.926 120.200 0.008 0.000 2.339 298 E HA 0.642 4.992 4.350 -0.001 0.000 0.262 298 E C 0.400 176.978 176.600 -0.036 0.000 0.934 298 E CA -0.249 56.146 56.400 -0.008 0.000 0.802 298 E CB 1.562 31.276 29.700 0.024 0.000 1.275 298 E HN 0.562 nan 8.360 nan 0.000 0.427 299 G N 0.851 109.631 108.800 -0.033 0.000 2.757 299 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.638 299 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.638 299 G C -2.268 172.590 174.900 -0.070 0.000 1.344 299 G CA -0.402 44.677 45.100 -0.035 0.000 0.855 299 G HN 0.398 nan 8.290 nan 0.000 0.537 300 P HA 0.069 nan 4.420 nan 0.000 0.217 300 P C 2.155 179.391 177.300 -0.107 0.000 1.150 300 P CA 2.791 65.853 63.100 -0.064 0.000 0.832 300 P CB -0.047 31.634 31.700 -0.032 0.000 0.787 301 A N -0.064 122.667 122.820 -0.149 0.000 1.968 301 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 301 A C 2.275 179.657 177.584 -0.336 0.000 1.169 301 A CA 1.758 53.651 52.037 -0.239 0.000 0.638 301 A CB -1.430 17.369 19.000 -0.334 0.000 0.812 301 A HN 0.196 nan 8.150 nan 0.000 0.446 302 A N -0.313 122.301 122.820 -0.343 0.000 1.970 302 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 302 A C 1.851 179.285 177.584 -0.251 0.000 1.170 302 A CA 1.315 53.144 52.037 -0.347 0.000 0.645 302 A CB -0.340 18.485 19.000 -0.292 0.000 0.816 302 A HN 0.589 nan 8.150 nan 0.000 0.447 303 E N -0.624 119.469 120.200 -0.178 0.000 2.077 303 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 303 E C 1.858 178.377 176.600 -0.135 0.000 0.989 303 E CA 1.204 57.524 56.400 -0.134 0.000 0.800 303 E CB -0.204 29.439 29.700 -0.095 0.000 0.746 303 E HN 0.482 nan 8.360 nan 0.000 0.452 304 L N 0.624 121.764 121.223 -0.138 0.000 2.141 304 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 304 L C 2.052 178.837 176.870 -0.142 0.000 1.094 304 L CA 1.662 56.430 54.840 -0.120 0.000 0.763 304 L CB -0.386 41.612 42.059 -0.102 0.000 0.908 304 L HN 0.031 nan 8.230 nan 0.000 0.437 305 A N -1.078 121.623 122.820 -0.198 0.000 1.929 305 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 305 A C 2.310 179.764 177.584 -0.216 0.000 1.176 305 A CA 1.451 53.351 52.037 -0.229 0.000 0.628 305 A CB -0.548 18.245 19.000 -0.345 0.000 0.816 305 A HN 0.550 nan 8.150 nan 0.000 0.444 306 E N -0.392 119.683 120.200 -0.208 0.000 2.150 306 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 306 E C 2.123 178.635 176.600 -0.147 0.000 0.985 306 E CA 1.057 57.348 56.400 -0.182 0.000 0.814 306 E CB -0.062 29.542 29.700 -0.159 0.000 0.752 306 E HN 0.767 nan 8.360 nan 0.000 0.466 307 Q N -0.168 119.559 119.800 -0.122 0.000 2.049 307 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 307 Q C 2.219 178.172 176.000 -0.078 0.000 0.971 307 Q CA 1.083 56.832 55.803 -0.090 0.000 0.833 307 Q CB -0.011 28.683 28.738 -0.073 0.000 0.896 307 Q HN 0.137 nan 8.270 nan 0.000 0.434 308 R N 0.085 120.535 120.500 -0.084 0.000 2.120 308 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 308 R C 1.311 177.572 176.300 -0.066 0.000 1.123 308 R CA 0.832 56.903 56.100 -0.049 0.000 0.975 308 R CB -0.032 30.232 30.300 -0.060 0.000 0.866 308 R HN 0.150 nan 8.270 nan 0.000 0.446 309 L N -0.396 120.717 121.223 -0.183 0.000 2.653 309 L HA 0.181 4.521 4.340 -0.001 0.000 0.231 309 L C 1.826 178.442 176.870 -0.423 0.000 1.153 309 L CA 0.114 54.737 54.840 -0.363 0.000 0.933 309 L CB 0.676 42.553 42.059 -0.303 0.000 1.175 309 L HN 0.157 nan 8.230 nan 0.000 0.473 310 G N -0.835 107.812 108.800 -0.255 0.000 2.509 310 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 310 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 310 G C 1.407 176.209 174.900 -0.164 0.000 1.124 310 G CA 0.639 45.630 45.100 -0.181 0.000 0.776 310 G HN 0.676 nan 8.290 nan 0.000 0.547 311 H N 0.103 119.124 119.070 -0.082 0.000 2.561 311 H HA -0.002 4.553 4.556 -0.001 0.000 0.278 311 H C 1.613 176.895 175.328 -0.076 0.000 1.014 311 H CA 1.496 57.502 56.048 -0.070 0.000 1.211 311 H CB -0.296 29.429 29.762 -0.062 0.000 1.365 311 H HN 0.414 nan 8.280 nan 0.000 0.594 312 T N -4.502 109.887 114.554 -0.275 0.000 2.975 312 T HA 0.318 4.668 4.350 -0.001 0.000 0.257 312 T C 1.500 176.096 174.700 -0.173 0.000 1.003 312 T CA 0.235 62.225 62.100 -0.184 0.000 0.932 312 T CB 0.141 68.854 68.868 -0.258 0.000 1.087 312 T HN 0.493 nan 8.240 nan 0.000 0.512 313 G N 2.302 110.985 108.800 -0.194 0.000 2.272 313 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.280 313 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.280 313 G C -0.147 174.632 174.900 -0.202 0.000 1.067 313 G CA 0.141 45.142 45.100 -0.166 0.000 0.902 313 G HN 0.581 nan 8.290 nan 0.000 0.500 314 M N 0.242 119.712 119.600 -0.216 0.000 2.188 314 M HA 0.306 4.785 4.480 -0.001 0.000 0.357 314 M C -2.055 174.168 176.300 -0.128 0.000 1.204 314 M CA -1.896 53.293 55.300 -0.186 0.000 1.095 314 M CB 1.369 33.883 32.600 -0.143 0.000 1.604 314 M HN -0.101 nan 8.290 nan 0.000 0.464 315 P HA 0.054 nan 4.420 nan 0.000 0.249 315 P C 0.664 177.977 177.300 0.022 0.000 1.737 315 P CA -0.026 63.069 63.100 -0.008 0.000 1.128 315 P CB -0.189 31.547 31.700 0.059 0.000 1.942 316 V N 2.749 122.614 119.914 -0.080 0.000 2.407 316 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 316 V C 2.200 178.201 176.094 -0.155 0.000 1.055 316 V CA 1.700 63.916 62.300 -0.140 0.000 1.049 316 V CB -0.747 30.919 31.823 -0.262 0.000 0.662 316 V HN 0.439 nan 8.190 nan 0.000 0.455 317 R N 0.080 120.492 120.500 -0.147 0.000 2.276 317 R HA 0.043 4.383 4.340 -0.001 0.000 0.203 317 R C 1.934 178.287 176.300 0.089 0.000 1.017 317 R CA 0.529 56.563 56.100 -0.110 0.000 1.010 317 R CB -0.123 30.113 30.300 -0.107 0.000 0.900 317 R HN 0.525 nan 8.270 nan 0.000 0.469 318 R N -0.238 120.342 120.500 0.133 0.000 2.365 318 R HA 0.244 4.584 4.340 -0.001 0.000 0.223 318 R C 0.333 176.811 176.300 0.297 0.000 0.899 318 R CA 0.052 56.278 56.100 0.210 0.000 1.059 318 R CB 0.379 30.794 30.300 0.192 0.000 1.086 318 R HN 0.086 nan 8.270 nan 0.000 0.522 319 M N 2.388 122.173 119.600 0.308 0.000 2.077 319 M HA 0.181 4.661 4.480 -0.001 0.000 0.348 319 M C -0.354 176.179 176.300 0.388 0.000 1.252 319 M CA -0.441 55.048 55.300 0.315 0.000 1.096 319 M CB 1.519 34.172 32.600 0.089 0.000 1.568 319 M HN -0.161 nan 8.290 nan 0.000 0.456 320 V N -0.012 120.080 119.914 0.297 0.000 3.074 320 V HA 0.956 5.076 4.120 -0.001 0.000 0.314 320 V C 0.646 176.780 176.094 0.067 0.000 1.117 320 V CA -0.443 61.942 62.300 0.142 0.000 1.014 320 V CB 1.329 33.269 31.823 0.196 0.000 1.057 320 V HN 0.999 nan 8.190 nan 0.000 0.438 321 G N 0.629 109.343 108.800 -0.143 0.000 2.283 321 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.280 321 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.280 321 G C 0.179 174.891 174.900 -0.314 0.000 1.029 321 G CA 0.987 45.967 45.100 -0.200 0.000 0.840 321 G HN 1.248 nan 8.290 nan 0.000 0.505 322 Q N 0.066 119.646 119.800 -0.366 0.000 2.332 322 Q HA 0.449 4.789 4.340 -0.001 0.000 0.263 322 Q C 0.572 176.464 176.000 -0.179 0.000 0.979 322 Q CA -0.207 55.471 55.803 -0.210 0.000 0.885 322 Q CB 0.318 29.000 28.738 -0.095 0.000 1.218 322 Q HN 0.850 nan 8.270 nan 0.000 0.405 323 H N 2.198 121.218 119.070 -0.083 0.000 2.622 323 H HA 0.734 5.290 4.556 -0.001 0.000 0.363 323 H C -1.138 174.180 175.328 -0.016 0.000 1.151 323 H CA -1.059 54.968 56.048 -0.035 0.000 1.184 323 H CB 1.434 31.152 29.762 -0.073 0.000 1.643 323 H HN 0.624 nan 8.280 nan 0.000 0.531 324 M N 1.735 121.370 119.600 0.058 0.000 2.520 324 M HA 0.522 5.002 4.480 -0.001 0.000 0.280 324 M C -1.752 174.444 176.300 -0.173 0.000 1.232 324 M CA -0.248 54.946 55.300 -0.177 0.000 0.892 324 M CB 2.654 34.923 32.600 -0.552 0.000 1.728 324 M HN 0.873 nan 8.290 nan 0.000 0.475 325 T N 3.774 118.304 114.554 -0.040 0.000 2.991 325 T HA 0.516 4.866 4.350 -0.001 0.000 0.303 325 T C -1.047 173.769 174.700 0.193 0.000 1.015 325 T CA -0.516 61.639 62.100 0.092 0.000 1.007 325 T CB 1.225 70.239 68.868 0.243 0.000 1.034 325 T HN 0.415 nan 8.240 nan 0.000 0.446 326 I N 3.848 124.579 120.570 0.268 0.000 2.291 326 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 326 I C 0.337 176.790 176.117 0.560 0.000 1.064 326 I CA -1.126 60.431 61.300 0.428 0.000 1.269 326 I CB -0.319 37.873 38.000 0.319 0.000 1.418 326 I HN 0.658 nan 8.210 nan 0.000 0.485 327 F N 10.261 130.508 119.950 0.495 0.000 2.635 327 F HA 0.040 4.567 4.527 -0.001 0.000 0.379 327 F C -1.355 174.672 175.800 0.378 0.000 1.094 327 F CA -0.367 57.787 58.000 0.258 0.000 1.300 327 F CB 0.577 39.521 39.000 -0.094 0.000 1.035 327 F HN 0.392 nan 8.300 nan 0.000 0.581 328 P HA 0.018 nan 4.420 nan 0.000 0.214 328 P C 0.280 177.451 177.300 -0.215 0.000 1.152 328 P CA 1.286 63.721 63.100 -1.109 0.000 0.874 328 P CB 0.135 30.847 31.700 -1.647 0.000 0.782 329 T N -3.854 110.678 114.554 -0.037 0.000 3.374 329 T HA 0.352 4.701 4.350 -0.001 0.000 0.267 329 T C -0.315 174.516 174.700 0.218 0.000 0.996 329 T CA -0.603 61.659 62.100 0.269 0.000 0.977 329 T CB -1.520 67.472 68.868 0.207 0.000 1.149 329 T HN 0.071 nan 8.240 nan 0.000 0.517 330 C N 2.081 121.530 119.300 0.249 0.000 2.386 330 C HA 0.785 5.245 4.460 -0.001 0.000 0.318 330 C C -0.364 174.761 174.990 0.225 0.000 1.128 330 C CA -0.180 58.960 59.018 0.202 0.000 1.438 330 C CB -0.679 27.291 27.740 0.384 0.000 1.987 330 C HN 0.644 nan 8.230 nan 0.000 0.426 331 S N 4.557 120.289 115.700 0.053 0.000 2.532 331 S HA 0.966 5.435 4.470 -0.001 0.000 0.301 331 S C -0.826 173.771 174.600 -0.005 0.000 1.083 331 S CA -0.398 57.800 58.200 -0.004 0.000 1.025 331 S CB 1.341 64.552 63.200 0.019 0.000 1.056 331 S HN 0.868 nan 8.310 nan 0.000 0.494 332 F N -0.738 119.288 119.950 0.127 0.000 2.741 332 F HA 0.700 5.227 4.527 -0.001 0.000 0.313 332 F C -1.921 174.011 175.800 0.219 0.000 1.153 332 F CA -1.455 56.601 58.000 0.094 0.000 0.931 332 F CB 0.924 39.928 39.000 0.007 0.000 1.335 332 F HN 0.287 nan 8.300 nan 0.000 0.460 333 L N 1.846 123.281 121.223 0.352 0.000 2.445 333 L HA 0.402 4.741 4.340 -0.001 0.000 0.252 333 L C -2.135 174.750 176.870 0.026 0.000 1.105 333 L CA -1.560 53.352 54.840 0.120 0.000 0.943 333 L CB 1.286 43.357 42.059 0.020 0.000 1.277 333 L HN 0.382 nan 8.230 nan 0.000 0.465 334 P HA -0.186 nan 4.420 nan 0.000 0.216 334 P C 1.389 178.607 177.300 -0.136 0.000 1.154 334 P CA 1.541 64.710 63.100 0.115 0.000 0.865 334 P CB 0.168 31.997 31.700 0.214 0.000 0.789 335 T N -1.705 112.550 114.554 -0.499 0.000 2.777 335 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 335 T C 1.428 175.789 174.700 -0.564 0.000 1.040 335 T CA 1.231 62.719 62.100 -1.020 0.000 1.141 335 T CB -0.994 67.219 68.868 -1.093 0.000 0.868 335 T HN 0.172 nan 8.240 nan 0.000 0.444 336 F N 0.980 120.859 119.950 -0.117 0.000 2.743 336 F HA 0.262 4.789 4.527 -0.001 0.000 0.297 336 F C 0.971 176.909 175.800 0.229 0.000 1.131 336 F CA -0.534 57.518 58.000 0.087 0.000 1.426 336 F CB -0.358 38.703 39.000 0.102 0.000 1.116 336 F HN 0.019 nan 8.300 nan 0.000 0.583 337 N N 0.924 119.738 118.700 0.191 0.000 2.776 337 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 337 N C -0.550 174.991 175.510 0.052 0.000 1.112 337 N CA 0.344 53.430 53.050 0.060 0.000 0.733 337 N CB -1.786 36.623 38.487 -0.130 0.000 1.097 337 N HN 0.381 nan 8.380 nan 0.000 0.558 338 N N 0.571 119.327 118.700 0.092 0.000 2.456 338 N HA 0.513 5.252 4.740 -0.001 0.000 0.288 338 N C -0.876 174.610 175.510 -0.039 0.000 1.059 338 N CA -0.316 52.754 53.050 0.032 0.000 0.946 338 N CB 0.992 39.483 38.487 0.006 0.000 1.150 338 N HN 0.241 nan 8.380 nan 0.000 0.479 339 I N 2.629 123.059 120.570 -0.235 0.000 2.534 339 I HA 0.428 4.598 4.170 -0.001 0.000 0.288 339 I C -1.438 174.416 176.117 -0.438 0.000 1.077 339 I CA -0.592 60.498 61.300 -0.349 0.000 1.051 339 I CB 1.197 38.817 38.000 -0.633 0.000 1.234 339 I HN 0.430 nan 8.210 nan 0.000 0.425 340 R N 7.469 127.729 120.500 -0.400 0.000 2.740 340 R HA 0.701 5.040 4.340 -0.001 0.000 0.282 340 R C -1.310 174.561 176.300 -0.715 0.000 0.969 340 R CA -0.825 54.883 56.100 -0.653 0.000 0.918 340 R CB 1.714 31.305 30.300 -1.182 0.000 1.175 340 R HN 0.625 nan 8.270 nan 0.000 0.464 341 I N 0.782 120.929 120.570 -0.705 0.000 2.509 341 I HA 0.395 4.564 4.170 -0.001 0.000 0.293 341 I C -0.827 174.773 176.117 -0.862 0.000 1.020 341 I CA -0.810 60.075 61.300 -0.691 0.000 1.088 341 I CB 1.673 39.402 38.000 -0.451 0.000 1.267 341 I HN 0.403 nan 8.210 nan 0.000 0.430 342 W N 4.686 125.797 121.300 -0.315 0.000 2.282 342 W HA 0.404 5.063 4.660 -0.001 0.000 0.322 342 W C -0.098 176.222 176.519 -0.333 0.000 1.011 342 W CA -0.635 56.556 57.345 -0.256 0.000 1.392 342 W CB 0.162 29.592 29.460 -0.050 0.000 1.215 342 W HN 0.327 nan 8.180 nan 0.000 0.394 343 H N 4.295 123.304 119.070 -0.102 0.000 2.800 343 H HA 0.147 4.702 4.556 -0.001 0.000 0.291 343 H C -1.938 173.294 175.328 -0.159 0.000 1.076 343 H CA -2.118 53.771 56.048 -0.265 0.000 1.452 343 H CB 0.403 29.853 29.762 -0.520 0.000 1.461 343 H HN 0.100 nan 8.280 nan 0.000 0.488 344 P HA 0.143 nan 4.420 nan 0.000 0.275 344 P C 0.174 177.478 177.300 0.007 0.000 1.228 344 P CA -0.490 62.610 63.100 -0.001 0.000 0.786 344 P CB 1.242 32.858 31.700 -0.140 0.000 0.927 345 R N 1.754 122.263 120.500 0.016 0.000 2.638 345 R HA 0.471 4.811 4.340 -0.001 0.000 0.269 345 R C 0.490 176.673 176.300 -0.195 0.000 1.393 345 R CA -0.197 55.870 56.100 -0.054 0.000 1.531 345 R CB 0.309 30.587 30.300 -0.037 0.000 1.327 345 R HN 0.951 nan 8.270 nan 0.000 0.709 346 G N 1.919 110.371 108.800 -0.581 0.000 2.712 346 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.683 346 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.683 346 G C -2.077 172.308 174.900 -0.859 0.000 1.320 346 G CA -0.717 43.744 45.100 -1.066 0.000 0.847 346 G HN 0.059 nan 8.290 nan 0.000 0.553 347 P HA 0.013 nan 4.420 nan 0.000 0.229 347 P C 0.824 178.111 177.300 -0.022 0.000 1.160 347 P CA 1.003 64.027 63.100 -0.127 0.000 0.777 347 P CB 0.100 31.799 31.700 -0.002 0.000 0.814 348 N N -0.193 118.476 118.700 -0.051 0.000 2.214 348 N HA 0.091 4.830 4.740 -0.001 0.000 0.214 348 N C 0.090 175.623 175.510 0.038 0.000 1.132 348 N CA 0.230 53.292 53.050 0.020 0.000 0.856 348 N CB 1.238 39.736 38.487 0.018 0.000 1.020 348 N HN 0.363 nan 8.380 nan 0.000 0.509 349 E N 0.825 121.040 120.200 0.026 0.000 2.363 349 E HA 0.390 4.739 4.350 -0.001 0.000 0.281 349 E C -1.536 175.115 176.600 0.085 0.000 0.953 349 E CA -0.620 55.816 56.400 0.061 0.000 0.778 349 E CB 1.844 31.564 29.700 0.034 0.000 1.220 349 E HN 0.094 nan 8.360 nan 0.000 0.431 350 I N -0.980 119.667 120.570 0.129 0.000 3.074 350 I HA 0.598 4.767 4.170 -0.001 0.000 0.310 350 I C -0.851 175.349 176.117 0.140 0.000 1.153 350 I CA -0.918 60.471 61.300 0.148 0.000 0.993 350 I CB 2.272 40.398 38.000 0.210 0.000 1.237 350 I HN 0.323 nan 8.210 nan 0.000 0.443 351 E N 2.484 122.757 120.200 0.122 0.000 2.166 351 E HA 0.505 4.855 4.350 -0.001 0.000 0.275 351 E C -1.295 175.355 176.600 0.084 0.000 0.941 351 E CA -0.956 55.527 56.400 0.138 0.000 0.784 351 E CB 2.868 32.702 29.700 0.223 0.000 1.115 351 E HN 0.431 nan 8.360 nan 0.000 0.399 352 V N 3.527 123.368 119.914 -0.122 0.000 2.333 352 V HA 0.197 4.316 4.120 -0.001 0.000 0.274 352 V C -0.920 175.016 176.094 -0.262 0.000 1.028 352 V CA -0.744 61.314 62.300 -0.403 0.000 0.851 352 V CB -0.059 31.158 31.823 -1.010 0.000 1.000 352 V HN 0.582 nan 8.190 nan 0.000 0.456 353 W N 3.607 124.653 121.300 -0.423 0.000 2.376 353 W HA 0.790 5.450 4.660 -0.001 0.000 0.312 353 W C 0.145 176.567 176.519 -0.161 0.000 1.060 353 W CA -0.852 56.379 57.345 -0.191 0.000 1.221 353 W CB 1.628 31.061 29.460 -0.045 0.000 1.281 353 W HN 0.632 nan 8.180 nan 0.000 0.456 354 A N 4.761 127.690 122.820 0.182 0.000 2.435 354 A HA 0.974 5.294 4.320 -0.001 0.000 0.304 354 A C -1.428 176.377 177.584 0.368 0.000 1.064 354 A CA -0.602 51.549 52.037 0.189 0.000 0.727 354 A CB 1.344 20.467 19.000 0.204 0.000 1.284 354 A HN 0.638 nan 8.150 nan 0.000 0.415 355 F N -1.270 118.751 119.950 0.119 0.000 2.754 355 F HA 0.879 5.406 4.527 -0.001 0.000 0.320 355 F C -0.503 175.366 175.800 0.115 0.000 1.156 355 F CA -0.835 57.245 58.000 0.133 0.000 0.950 355 F CB 1.420 40.527 39.000 0.178 0.000 1.388 355 F HN 0.397 nan 8.300 nan 0.000 0.485 356 T N 2.267 116.949 114.554 0.214 0.000 2.861 356 T HA 0.627 4.977 4.350 -0.001 0.000 0.287 356 T C -0.756 173.973 174.700 0.047 0.000 1.003 356 T CA -0.566 61.575 62.100 0.068 0.000 0.977 356 T CB 1.678 70.626 68.868 0.134 0.000 0.996 356 T HN 0.576 nan 8.240 nan 0.000 0.448 357 L N 2.856 124.032 121.223 -0.079 0.000 2.344 357 L HA 0.891 5.231 4.340 -0.001 0.000 0.272 357 L C -0.152 176.585 176.870 -0.222 0.000 1.035 357 L CA -1.080 53.671 54.840 -0.149 0.000 0.807 357 L CB 1.520 43.474 42.059 -0.175 0.000 1.237 357 L HN 0.471 nan 8.230 nan 0.000 0.442 358 V N -2.734 117.049 119.914 -0.218 0.000 3.159 358 V HA 0.491 4.611 4.120 -0.001 0.000 0.308 358 V C -1.097 174.911 176.094 -0.142 0.000 1.190 358 V CA -1.135 61.013 62.300 -0.253 0.000 1.037 358 V CB 2.047 33.764 31.823 -0.177 0.000 1.060 358 V HN 0.519 nan 8.190 nan 0.000 0.437 359 D N 1.337 121.689 120.400 -0.080 0.000 2.389 359 D HA 0.452 5.091 4.640 -0.001 0.000 0.247 359 D C 1.169 177.469 176.300 -0.000 0.000 1.128 359 D CA 0.629 54.633 54.000 0.008 0.000 0.884 359 D CB 2.008 42.882 40.800 0.123 0.000 1.194 359 D HN 0.901 nan 8.370 nan 0.000 0.441 360 A N 2.978 125.799 122.820 0.002 0.000 1.940 360 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 360 A C 1.257 178.850 177.584 0.014 0.000 1.176 360 A CA 1.586 53.623 52.037 0.000 0.000 0.631 360 A CB -0.146 18.856 19.000 0.004 0.000 0.814 360 A HN 0.607 nan 8.150 nan 0.000 0.446 361 D N -0.648 119.773 120.400 0.034 0.000 2.368 361 D HA 0.439 5.079 4.640 -0.001 0.000 0.218 361 D C 0.462 176.807 176.300 0.074 0.000 1.112 361 D CA 0.302 54.329 54.000 0.045 0.000 0.834 361 D CB -0.620 40.204 40.800 0.041 0.000 0.953 361 D HN 0.372 nan 8.370 nan 0.000 0.505 362 A N 1.291 124.158 122.820 0.078 0.000 2.462 362 A HA 0.448 4.768 4.320 -0.001 0.000 0.243 362 A C -2.164 175.438 177.584 0.031 0.000 1.076 362 A CA -0.900 51.181 52.037 0.074 0.000 0.773 362 A CB -0.158 18.817 19.000 -0.041 0.000 1.010 362 A HN 0.072 nan 8.150 nan 0.000 0.493 363 P HA 0.226 nan 4.420 nan 0.000 0.269 363 P C 0.917 178.222 177.300 0.008 0.000 1.215 363 P CA 0.491 63.609 63.100 0.030 0.000 0.780 363 P CB 0.673 32.401 31.700 0.047 0.000 0.898 364 A N 1.989 124.818 122.820 0.015 0.000 1.948 364 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 364 A C 2.047 179.640 177.584 0.015 0.000 1.177 364 A CA 1.975 54.020 52.037 0.014 0.000 0.636 364 A CB -1.202 17.807 19.000 0.016 0.000 0.815 364 A HN 0.550 nan 8.150 nan 0.000 0.449 365 E N -0.092 120.117 120.200 0.014 0.000 2.049 365 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 365 E C 1.899 178.501 176.600 0.003 0.000 1.007 365 E CA 1.598 58.006 56.400 0.013 0.000 0.809 365 E CB -0.251 29.460 29.700 0.018 0.000 0.749 365 E HN 0.584 nan 8.360 nan 0.000 0.450 366 I N 0.683 121.235 120.570 -0.029 0.000 2.315 366 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 366 I C 2.004 178.156 176.117 0.059 0.000 1.117 366 I CA 1.299 62.554 61.300 -0.075 0.000 1.404 366 I CB -0.883 36.920 38.000 -0.329 0.000 1.071 366 I HN 0.133 nan 8.210 nan 0.000 0.419 367 K N 0.395 120.821 120.400 0.043 0.000 2.026 367 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 367 K C 2.083 178.748 176.600 0.109 0.000 1.048 367 K CA 1.042 57.379 56.287 0.083 0.000 0.929 367 K CB -0.075 32.442 32.500 0.028 0.000 0.713 367 K HN 0.138 nan 8.250 nan 0.000 0.439 368 E N 1.053 121.293 120.200 0.068 0.000 2.110 368 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 368 E C 1.832 178.480 176.600 0.081 0.000 0.988 368 E CA 1.299 57.736 56.400 0.061 0.000 0.804 368 E CB 0.124 29.846 29.700 0.037 0.000 0.745 368 E HN 0.220 nan 8.360 nan 0.000 0.458 369 E N -0.944 119.305 120.200 0.081 0.000 2.152 369 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 369 E C 1.814 178.488 176.600 0.123 0.000 0.983 369 E CA 0.684 57.145 56.400 0.103 0.000 0.818 369 E CB -0.219 29.486 29.700 0.009 0.000 0.758 369 E HN 0.316 nan 8.360 nan 0.000 0.467 370 Y N 0.048 120.393 120.300 0.076 0.000 2.242 370 Y HA -0.108 4.442 4.550 -0.001 0.000 0.291 370 Y C 2.513 178.476 175.900 0.105 0.000 1.137 370 Y CA 1.570 59.722 58.100 0.088 0.000 1.181 370 Y CB 0.031 38.518 38.460 0.045 0.000 0.989 370 Y HN -0.030 nan 8.280 nan 0.000 0.527 371 R N 0.509 121.147 120.500 0.230 0.000 2.070 371 R HA -0.176 4.164 4.340 -0.001 0.000 0.233 371 R C 2.298 178.659 176.300 0.102 0.000 1.137 371 R CA 1.677 57.866 56.100 0.148 0.000 0.945 371 R CB -0.164 30.195 30.300 0.099 0.000 0.845 371 R HN 0.256 nan 8.270 nan 0.000 0.430 372 R N -1.036 119.498 120.500 0.058 0.000 2.081 372 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 372 R C 2.148 178.376 176.300 -0.120 0.000 1.131 372 R CA 1.890 57.959 56.100 -0.051 0.000 0.960 372 R CB -0.401 29.829 30.300 -0.116 0.000 0.856 372 R HN 0.468 nan 8.270 nan 0.000 0.436 373 H N -0.311 118.741 119.070 -0.030 0.000 2.502 373 H HA 0.087 4.643 4.556 -0.001 0.000 0.283 373 H C 1.700 176.980 175.328 -0.080 0.000 1.015 373 H CA 0.733 56.729 56.048 -0.087 0.000 1.298 373 H CB 0.104 29.790 29.762 -0.127 0.000 1.411 373 H HN 0.215 nan 8.280 nan 0.000 0.556 374 N N 0.078 118.871 118.700 0.154 0.000 2.300 374 N HA -0.071 4.669 4.740 -0.001 0.000 0.179 374 N C 1.596 177.173 175.510 0.111 0.000 1.016 374 N CA 0.791 53.974 53.050 0.221 0.000 0.876 374 N CB 0.242 38.911 38.487 0.303 0.000 0.979 374 N HN 0.322 nan 8.380 nan 0.000 0.432 375 I N 1.099 121.697 120.570 0.047 0.000 2.202 375 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 375 I C 2.710 178.787 176.117 -0.067 0.000 1.091 375 I CA 0.956 62.257 61.300 0.003 0.000 1.368 375 I CB -0.172 37.821 38.000 -0.012 0.000 1.058 375 I HN 0.064 nan 8.210 nan 0.000 0.410 376 R N 0.821 121.248 120.500 -0.122 0.000 2.092 376 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 376 R C 1.919 178.106 176.300 -0.188 0.000 1.119 376 R CA 1.495 57.502 56.100 -0.155 0.000 0.970 376 R CB -0.000 30.182 30.300 -0.196 0.000 0.864 376 R HN 0.428 nan 8.270 nan 0.000 0.440 377 N N -0.812 117.688 118.700 -0.333 0.000 2.428 377 N HA -0.021 4.718 4.740 -0.001 0.000 0.181 377 N C 0.123 175.290 175.510 -0.571 0.000 1.028 377 N CA 0.853 53.519 53.050 -0.640 0.000 0.877 377 N CB 0.335 37.938 38.487 -1.473 0.000 1.064 377 N HN 0.106 nan 8.380 nan 0.000 0.434 378 F N 1.033 121.035 119.950 0.087 0.000 2.850 378 F HA 0.342 4.868 4.527 -0.001 0.000 0.329 378 F C 0.701 176.604 175.800 0.172 0.000 1.182 378 F CA -0.933 57.168 58.000 0.168 0.000 1.270 378 F CB -0.125 38.995 39.000 0.201 0.000 0.979 378 F HN -0.185 nan 8.300 nan 0.000 0.506 379 S N -0.697 115.072 115.700 0.115 0.000 2.766 379 S HA 0.786 5.255 4.470 -0.001 0.000 0.307 379 S C 1.374 175.676 174.600 -0.496 0.000 1.121 379 S CA -0.231 57.912 58.200 -0.094 0.000 0.980 379 S CB 1.509 64.670 63.200 -0.064 0.000 1.159 379 S HN 0.093 nan 8.310 nan 0.000 0.546 380 A N 0.482 122.698 122.820 -1.007 0.000 1.948 380 A HA 0.099 4.419 4.320 -0.001 0.000 0.220 380 A C 1.894 179.168 177.584 -0.515 0.000 1.177 380 A CA 1.826 53.152 52.037 -1.184 0.000 0.636 380 A CB -1.603 16.795 19.000 -1.004 0.000 0.815 380 A HN 1.240 nan 8.150 nan 0.000 0.449 381 G N -0.799 107.809 108.800 -0.319 0.000 3.189 381 G HA2 0.402 4.362 3.960 -0.001 0.000 0.225 381 G HA3 0.402 4.362 3.960 -0.001 0.000 0.225 381 G C 0.721 175.535 174.900 -0.142 0.000 1.159 381 G CA 0.439 45.426 45.100 -0.189 0.000 0.763 381 G HN 0.757 nan 8.290 nan 0.000 0.549 382 G N 0.231 108.948 108.800 -0.139 0.000 2.414 382 G HA2 0.286 4.246 3.960 -0.001 0.000 0.236 382 G HA3 0.286 4.246 3.960 -0.001 0.000 0.236 382 G C 1.304 176.173 174.900 -0.053 0.000 1.293 382 G CA 0.288 45.337 45.100 -0.084 0.000 0.869 382 G HN 0.599 nan 8.290 nan 0.000 0.556 383 V N 0.365 120.240 119.914 -0.065 0.000 2.913 383 V HA 0.004 4.124 4.120 -0.001 0.000 0.260 383 V C 1.874 177.895 176.094 -0.122 0.000 1.098 383 V CA 1.304 63.547 62.300 -0.095 0.000 1.121 383 V CB -0.859 30.887 31.823 -0.128 0.000 0.714 383 V HN 0.533 nan 8.190 nan 0.000 0.487 384 F N 0.650 120.536 119.950 -0.108 0.000 2.343 384 F HA 0.241 4.768 4.527 -0.000 0.000 0.286 384 F C 2.441 178.373 175.800 0.220 0.000 1.057 384 F CA 1.325 59.335 58.000 0.017 0.000 1.365 384 F CB -0.379 38.505 39.000 -0.193 0.000 1.114 384 F HN 0.159 nan 8.300 nan 0.000 0.545 385 E N 0.851 121.268 120.200 0.362 0.000 2.070 385 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 385 E C 2.021 178.697 176.600 0.126 0.000 1.004 385 E CA 1.769 58.357 56.400 0.314 0.000 0.805 385 E CB -0.434 29.439 29.700 0.288 0.000 0.744 385 E HN 0.403 nan 8.360 nan 0.000 0.451 386 Q N -0.217 119.602 119.800 0.032 0.000 2.156 386 Q HA -0.230 4.110 4.340 -0.001 0.000 0.211 386 Q C 1.721 177.681 176.000 -0.068 0.000 0.995 386 Q CA 1.896 57.675 55.803 -0.039 0.000 0.877 386 Q CB -0.188 28.512 28.738 -0.063 0.000 0.920 386 Q HN 0.403 nan 8.270 nan 0.000 0.416 387 D N -0.080 120.287 120.400 -0.054 0.000 2.162 387 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 387 D C 1.398 177.539 176.300 -0.265 0.000 0.967 387 D CA 0.713 54.626 54.000 -0.145 0.000 0.840 387 D CB -0.223 40.481 40.800 -0.159 0.000 0.972 387 D HN 0.212 nan 8.370 nan 0.000 0.482 388 D N 0.734 120.995 120.400 -0.232 0.000 2.103 388 D HA -0.136 4.503 4.640 -0.001 0.000 0.190 388 D C 2.147 177.793 176.300 -1.091 0.000 0.997 388 D CA 1.507 55.145 54.000 -0.604 0.000 0.833 388 D CB -0.454 40.123 40.800 -0.372 0.000 0.961 388 D HN 0.252 nan 8.370 nan 0.000 0.447 389 G N 0.727 109.144 108.800 -0.638 0.000 2.450 389 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.220 389 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.220 389 G C 1.579 176.343 174.900 -0.228 0.000 1.130 389 G CA 1.061 45.942 45.100 -0.365 0.000 0.760 389 G HN 0.247 nan 8.290 nan 0.000 0.557 390 E N 1.217 121.281 120.200 -0.226 0.000 2.077 390 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 390 E C 2.197 178.699 176.600 -0.164 0.000 0.989 390 E CA 1.660 57.970 56.400 -0.150 0.000 0.800 390 E CB -0.549 29.069 29.700 -0.138 0.000 0.746 390 E HN 0.624 nan 8.360 nan 0.000 0.452 391 N N -0.777 117.765 118.700 -0.263 0.000 2.084 391 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 391 N C 1.347 176.793 175.510 -0.106 0.000 1.030 391 N CA 1.247 54.175 53.050 -0.204 0.000 0.849 391 N CB -0.246 38.098 38.487 -0.238 0.000 1.012 391 N HN 0.273 nan 8.380 nan 0.000 0.423 392 W N 1.067 122.233 121.300 -0.223 0.000 2.363 392 W HA 0.008 4.668 4.660 -0.000 0.000 0.296 392 W C 2.096 178.469 176.519 -0.244 0.000 1.212 392 W CA 0.067 57.218 57.345 -0.324 0.000 1.260 392 W CB -1.294 28.055 29.460 -0.185 0.000 1.131 392 W HN -0.100 nan 8.180 nan 0.000 0.530 393 V N 0.919 120.882 119.914 0.081 0.000 2.255 393 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 393 V C 2.439 178.523 176.094 -0.017 0.000 1.051 393 V CA 2.188 64.514 62.300 0.043 0.000 1.018 393 V CB -0.708 31.138 31.823 0.039 0.000 0.641 393 V HN 0.021 nan 8.190 nan 0.000 0.445 394 E N -0.304 119.865 120.200 -0.051 0.000 2.152 394 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 394 E C 2.125 178.666 176.600 -0.098 0.000 0.983 394 E CA 1.040 57.401 56.400 -0.065 0.000 0.818 394 E CB -0.277 29.381 29.700 -0.070 0.000 0.758 394 E HN 0.599 nan 8.360 nan 0.000 0.467 395 I N 0.900 121.365 120.570 -0.175 0.000 2.127 395 I HA -0.324 3.846 4.170 -0.001 0.000 0.241 395 I C 2.637 178.643 176.117 -0.185 0.000 1.075 395 I CA 1.285 62.423 61.300 -0.269 0.000 1.334 395 I CB -0.247 37.383 38.000 -0.616 0.000 1.040 395 I HN 0.067 nan 8.210 nan 0.000 0.405 396 Q N 1.168 120.874 119.800 -0.156 0.000 2.124 396 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 396 Q C 2.012 178.018 176.000 0.010 0.000 0.977 396 Q CA 1.752 57.547 55.803 -0.014 0.000 0.850 396 Q CB -0.155 28.605 28.738 0.037 0.000 0.901 396 Q HN 0.229 nan 8.270 nan 0.000 0.429 397 K N -0.743 119.652 120.400 -0.009 0.000 2.057 397 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 397 K C 1.843 178.445 176.600 0.004 0.000 1.049 397 K CA 1.800 58.089 56.287 0.003 0.000 0.931 397 K CB -0.974 31.524 32.500 -0.003 0.000 0.714 397 K HN 0.266 nan 8.250 nan 0.000 0.440 398 G N 0.818 109.609 108.800 -0.014 0.000 2.418 398 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 398 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 398 G C 1.308 176.216 174.900 0.014 0.000 1.158 398 G CA 0.931 46.026 45.100 -0.009 0.000 0.771 398 G HN 0.324 nan 8.290 nan 0.000 0.545 399 L N 0.155 121.394 121.223 0.027 0.000 2.633 399 L HA 0.083 4.422 4.340 -0.001 0.000 0.235 399 L C 2.766 179.678 176.870 0.069 0.000 1.163 399 L CA 0.064 54.940 54.840 0.060 0.000 0.859 399 L CB -0.204 41.917 42.059 0.104 0.000 0.973 399 L HN 0.189 nan 8.230 nan 0.000 0.451 400 R N 0.318 120.853 120.500 0.057 0.000 2.189 400 R HA 0.030 4.369 4.340 -0.001 0.000 0.218 400 R C 1.237 177.581 176.300 0.074 0.000 1.074 400 R CA 0.514 56.652 56.100 0.063 0.000 0.991 400 R CB -0.157 30.173 30.300 0.049 0.000 0.883 400 R HN 0.322 nan 8.270 nan 0.000 0.457 401 G N -0.636 108.204 108.800 0.066 0.000 2.503 401 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.257 401 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.257 401 G C -0.047 174.921 174.900 0.112 0.000 1.214 401 G CA -0.461 44.689 45.100 0.084 0.000 0.839 401 G HN 0.156 nan 8.290 nan 0.000 0.559 402 Y N 1.135 121.449 120.300 0.024 0.000 2.184 402 Y HA -0.012 4.537 4.550 -0.001 0.000 0.290 402 Y C 2.398 178.313 175.900 0.025 0.000 1.129 402 Y CA 1.716 59.832 58.100 0.026 0.000 1.144 402 Y CB 0.205 38.677 38.460 0.020 0.000 0.995 402 Y HN 0.343 nan 8.280 nan 0.000 0.513 403 K N 0.660 120.948 120.400 -0.187 0.000 2.283 403 K HA 0.051 4.371 4.320 -0.001 0.000 0.202 403 K C 2.055 178.554 176.600 -0.168 0.000 1.048 403 K CA 0.905 57.032 56.287 -0.268 0.000 0.948 403 K CB -0.693 31.761 32.500 -0.077 0.000 0.742 403 K HN 0.448 nan 8.250 nan 0.000 0.458 404 A N 1.228 123.995 122.820 -0.088 0.000 2.209 404 A HA -0.068 4.252 4.320 -0.001 0.000 0.212 404 A C 1.586 179.142 177.584 -0.047 0.000 1.158 404 A CA 1.023 53.031 52.037 -0.048 0.000 0.742 404 A CB -0.029 18.965 19.000 -0.010 0.000 0.790 404 A HN 0.209 nan 8.150 nan 0.000 0.472 405 K N -0.665 119.678 120.400 -0.094 0.000 2.440 405 K HA 0.044 4.363 4.320 -0.001 0.000 0.207 405 K C 1.628 178.155 176.600 -0.121 0.000 1.112 405 K CA 0.747 56.996 56.287 -0.064 0.000 1.036 405 K CB 0.484 32.980 32.500 -0.007 0.000 0.935 405 K HN 0.495 nan 8.250 nan 0.000 0.564 406 S N 0.480 116.036 115.700 -0.240 0.000 2.481 406 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 406 S C 0.750 175.274 174.600 -0.127 0.000 0.996 406 S CA 0.346 58.390 58.200 -0.260 0.000 0.942 406 S CB 0.025 62.963 63.200 -0.437 0.000 0.768 406 S HN 0.170 nan 8.310 nan 0.000 0.520 407 Q N 1.577 121.321 119.800 -0.094 0.000 2.375 407 Q HA 0.502 4.842 4.340 -0.001 0.000 0.271 407 Q C -2.828 173.148 176.000 -0.041 0.000 1.074 407 Q CA -2.636 53.133 55.803 -0.057 0.000 0.808 407 Q CB 2.295 31.003 28.738 -0.051 0.000 1.327 407 Q HN 0.219 nan 8.270 nan 0.000 0.441 408 P HA 0.107 nan 4.420 nan 0.000 0.272 408 P C -0.844 176.438 177.300 -0.030 0.000 1.230 408 P CA -0.053 63.026 63.100 -0.035 0.000 0.788 408 P CB 0.860 32.540 31.700 -0.034 0.000 0.949 409 L N 1.307 122.508 121.223 -0.036 0.000 2.334 409 L HA 0.349 4.688 4.340 -0.001 0.000 0.275 409 L C 0.972 177.823 176.870 -0.032 0.000 1.036 409 L CA -0.847 53.979 54.840 -0.024 0.000 0.807 409 L CB 0.741 42.796 42.059 -0.006 0.000 1.231 409 L HN 0.379 nan 8.230 nan 0.000 0.438 410 N N 1.364 120.056 118.700 -0.014 0.000 2.452 410 N HA 0.315 5.054 4.740 -0.001 0.000 0.266 410 N C -0.192 175.313 175.510 -0.010 0.000 1.175 410 N CA 0.124 53.168 53.050 -0.010 0.000 0.945 410 N CB 0.849 39.338 38.487 0.005 0.000 1.063 410 N HN 0.715 nan 8.380 nan 0.000 0.472 411 A N 3.469 126.276 122.820 -0.020 0.000 2.795 411 A HA 0.173 4.492 4.320 -0.001 0.000 0.282 411 A C 0.415 177.992 177.584 -0.012 0.000 0.964 411 A CA -0.417 51.613 52.037 -0.012 0.000 1.045 411 A CB 0.171 19.154 19.000 -0.029 0.000 1.174 411 A HN 0.815 nan 8.150 nan 0.000 0.493 412 Q N -0.523 119.267 119.800 -0.016 0.000 2.319 412 Q HA 0.260 4.600 4.340 -0.001 0.000 0.202 412 Q C 0.567 176.551 176.000 -0.026 0.000 0.896 412 Q CA -0.045 55.746 55.803 -0.019 0.000 0.942 412 Q CB 0.258 28.987 28.738 -0.015 0.000 1.083 412 Q HN 0.755 nan 8.270 nan 0.000 0.510 413 M N 0.785 120.360 119.600 -0.042 0.000 2.356 413 M HA 0.058 4.538 4.480 -0.001 0.000 0.348 413 M C 0.328 176.605 176.300 -0.038 0.000 1.595 413 M CA 1.069 56.329 55.300 -0.067 0.000 1.095 413 M CB 0.127 32.638 32.600 -0.148 0.000 1.963 413 M HN 0.427 nan 8.290 nan 0.000 0.459 414 G N 4.405 113.196 108.800 -0.016 0.000 2.212 414 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.255 414 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.255 414 G C -0.579 174.318 174.900 -0.004 0.000 1.062 414 G CA -0.389 44.715 45.100 0.006 0.000 0.815 414 G HN 0.662 nan 8.290 nan 0.000 0.497 415 L N 0.673 121.891 121.223 -0.009 0.000 2.385 415 L HA 0.540 4.880 4.340 -0.001 0.000 0.281 415 L C 1.535 178.401 176.870 -0.008 0.000 1.106 415 L CA 1.667 56.499 54.840 -0.013 0.000 0.856 415 L CB 0.422 42.472 42.059 -0.014 0.000 1.186 415 L HN 1.492 nan 8.230 nan 0.000 0.453 416 G N 3.836 112.630 108.800 -0.010 0.000 2.143 416 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.248 416 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.248 416 G C 1.100 176.004 174.900 0.006 0.000 0.991 416 G CA 0.567 45.664 45.100 -0.004 0.000 0.689 416 G HN 0.636 nan 8.290 nan 0.000 0.522 417 R N -0.233 120.273 120.500 0.011 0.000 2.362 417 R HA 0.277 4.616 4.340 -0.001 0.000 0.227 417 R C 0.699 177.023 176.300 0.039 0.000 0.905 417 R CA 0.422 56.536 56.100 0.023 0.000 1.067 417 R CB 0.473 30.788 30.300 0.025 0.000 1.078 417 R HN 0.302 nan 8.270 nan 0.000 0.516 418 S N 1.579 117.297 115.700 0.031 0.000 2.554 418 S HA 0.235 4.704 4.470 -0.001 0.000 0.278 418 S C -0.342 174.293 174.600 0.058 0.000 1.242 418 S CA -0.654 57.573 58.200 0.045 0.000 1.051 418 S CB 1.318 64.527 63.200 0.015 0.000 0.986 418 S HN 0.159 nan 8.310 nan 0.000 0.502 419 Q N -0.118 119.739 119.800 0.095 0.000 2.456 419 Q HA 0.498 4.838 4.340 -0.001 0.000 0.283 419 Q C -0.359 175.727 176.000 0.144 0.000 1.084 419 Q CA -0.987 54.877 55.803 0.102 0.000 0.801 419 Q CB 0.928 29.723 28.738 0.095 0.000 1.434 419 Q HN 0.568 nan 8.270 nan 0.000 0.419 420 T N -3.257 111.375 114.554 0.130 0.000 3.144 420 T HA 0.234 4.584 4.350 -0.001 0.000 0.249 420 T C 0.972 175.774 174.700 0.169 0.000 1.089 420 T CA 0.382 62.577 62.100 0.158 0.000 0.989 420 T CB -0.076 68.868 68.868 0.127 0.000 0.992 420 T HN 0.742 nan 8.240 nan 0.000 0.540 421 G N 0.283 109.177 108.800 0.157 0.000 3.707 421 G HA2 0.195 4.154 3.960 -0.001 0.000 0.286 421 G HA3 0.195 4.154 3.960 -0.001 0.000 0.286 421 G C -0.182 174.804 174.900 0.143 0.000 1.112 421 G CA -0.621 44.556 45.100 0.128 0.000 0.861 421 G HN 0.624 nan 8.290 nan 0.000 0.534 422 H N 1.879 121.030 119.070 0.135 0.000 2.929 422 H HA 0.193 4.749 4.556 -0.001 0.000 0.317 422 H C -0.726 174.649 175.328 0.079 0.000 1.031 422 H CA -0.888 55.247 56.048 0.145 0.000 1.466 422 H CB 1.792 31.713 29.762 0.264 0.000 1.482 422 H HN 0.024 nan 8.280 nan 0.000 0.561 423 P HA -0.091 nan 4.420 nan 0.000 0.226 423 P C 0.163 177.420 177.300 -0.072 0.000 1.153 423 P CA 0.965 64.015 63.100 -0.083 0.000 0.777 423 P CB 0.693 32.303 31.700 -0.148 0.000 0.794 424 D N -1.109 119.282 120.400 -0.015 0.000 2.431 424 D HA 0.123 4.763 4.640 -0.001 0.000 0.235 424 D C 0.268 176.253 176.300 -0.526 0.000 0.980 424 D CA 0.644 54.405 54.000 -0.399 0.000 0.912 424 D CB 0.184 40.498 40.800 -0.811 0.000 1.056 424 D HN 0.203 nan 8.370 nan 0.000 0.494 425 F N 1.754 121.897 119.950 0.321 0.000 2.507 425 F HA 0.381 4.907 4.527 -0.001 0.000 0.325 425 F C -2.119 173.804 175.800 0.205 0.000 1.116 425 F CA -2.340 55.766 58.000 0.175 0.000 0.930 425 F CB 2.120 41.295 39.000 0.292 0.000 1.146 425 F HN -0.280 nan 8.300 nan 0.000 0.447 426 P HA 0.428 nan 4.420 nan 0.000 0.276 426 P C 0.274 177.807 177.300 0.389 0.000 1.244 426 P CA 0.179 63.412 63.100 0.222 0.000 0.801 426 P CB 1.343 33.077 31.700 0.056 0.000 1.006 427 G N 1.307 110.333 108.800 0.377 0.000 2.660 427 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.215 427 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.215 427 G C -0.404 174.746 174.900 0.417 0.000 1.345 427 G CA -0.501 44.901 45.100 0.503 0.000 0.877 427 G HN 0.741 nan 8.290 nan 0.000 0.549 428 N N 0.209 119.097 118.700 0.314 0.000 2.421 428 N HA 0.407 5.146 4.740 -0.001 0.000 0.260 428 N C -0.005 175.607 175.510 0.169 0.000 1.173 428 N CA 0.177 53.318 53.050 0.151 0.000 0.960 428 N CB 0.322 38.806 38.487 -0.005 0.000 1.273 428 N HN 0.697 nan 8.380 nan 0.000 0.497 429 V N 1.874 121.921 119.914 0.222 0.000 2.435 429 V HA 0.809 4.928 4.120 -0.001 0.000 0.290 429 V C 1.017 177.167 176.094 0.093 0.000 1.030 429 V CA -0.542 61.866 62.300 0.180 0.000 0.881 429 V CB 1.276 33.244 31.823 0.242 0.000 0.983 429 V HN 0.651 nan 8.190 nan 0.000 0.445 430 G N 2.104 110.900 108.800 -0.008 0.000 3.247 430 G HA2 0.476 4.436 3.960 -0.001 0.000 0.226 430 G HA3 0.476 4.436 3.960 -0.001 0.000 0.226 430 G C -1.723 173.167 174.900 -0.017 0.000 1.220 430 G CA -0.564 44.546 45.100 0.015 0.000 0.875 430 G HN 0.420 nan 8.290 nan 0.000 0.606 431 Y N -0.129 120.095 120.300 -0.126 0.000 2.301 431 Y HA 0.402 4.951 4.550 -0.001 0.000 0.325 431 Y C 1.460 177.199 175.900 -0.270 0.000 1.203 431 Y CA -0.337 57.664 58.100 -0.165 0.000 1.255 431 Y CB 1.855 40.273 38.460 -0.070 0.000 1.232 431 Y HN 0.239 nan 8.280 nan 0.000 0.501 432 V N 6.031 125.334 119.914 -1.017 0.000 2.594 432 V HA -0.236 3.884 4.120 -0.001 0.000 0.253 432 V C -0.210 175.374 176.094 -0.850 0.000 1.069 432 V CA 1.576 63.261 62.300 -1.026 0.000 1.082 432 V CB -0.728 30.405 31.823 -1.150 0.000 0.680 432 V HN 0.657 nan 8.190 nan 0.000 0.469 433 Y N 0.899 120.762 120.300 -0.729 0.000 2.802 433 Y HA 0.729 5.279 4.550 -0.001 0.000 0.330 433 Y C 0.294 176.092 175.900 -0.171 0.000 1.193 433 Y CA -0.415 57.505 58.100 -0.302 0.000 1.427 433 Y CB -0.016 38.371 38.460 -0.122 0.000 1.357 433 Y HN 0.250 nan 8.280 nan 0.000 0.501 434 A N 1.072 123.865 122.820 -0.045 0.000 2.602 434 A HA 0.751 5.070 4.320 -0.001 0.000 0.290 434 A C -0.304 177.252 177.584 -0.047 0.000 1.114 434 A CA -0.917 51.093 52.037 -0.046 0.000 0.683 434 A CB 1.277 20.264 19.000 -0.023 0.000 1.281 434 A HN 0.499 nan 8.150 nan 0.000 0.416 435 E N -0.280 119.897 120.200 -0.037 0.000 2.869 435 E HA 0.112 4.462 4.350 -0.001 0.000 0.207 435 E C 0.285 176.878 176.600 -0.013 0.000 0.986 435 E CA -0.090 56.306 56.400 -0.007 0.000 1.131 435 E CB 0.925 30.631 29.700 0.010 0.000 1.098 435 E HN 0.660 nan 8.360 nan 0.000 0.459 436 E N 1.298 121.474 120.200 -0.041 0.000 2.072 436 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 436 E C 1.897 178.442 176.600 -0.091 0.000 0.982 436 E CA 1.484 57.847 56.400 -0.063 0.000 0.803 436 E CB 0.023 29.678 29.700 -0.074 0.000 0.755 436 E HN 0.291 nan 8.360 nan 0.000 0.453 437 A N 0.783 123.542 122.820 -0.101 0.000 1.930 437 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 437 A C 2.409 179.938 177.584 -0.092 0.000 1.175 437 A CA 1.884 53.845 52.037 -0.127 0.000 0.627 437 A CB -0.961 17.981 19.000 -0.098 0.000 0.815 437 A HN 0.377 nan 8.150 nan 0.000 0.443 438 A N -0.058 122.744 122.820 -0.031 0.000 1.858 438 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 438 A C 2.234 179.857 177.584 0.066 0.000 1.190 438 A CA 1.583 53.624 52.037 0.008 0.000 0.617 438 A CB -0.549 18.525 19.000 0.123 0.000 0.827 438 A HN 0.523 nan 8.150 nan 0.000 0.443 439 R N -0.981 119.565 120.500 0.077 0.000 2.117 439 R HA -0.151 4.189 4.340 -0.001 0.000 0.243 439 R C 2.320 178.642 176.300 0.037 0.000 1.143 439 R CA 1.217 57.367 56.100 0.083 0.000 0.968 439 R CB -0.631 29.677 30.300 0.013 0.000 0.863 439 R HN 0.570 nan 8.270 nan 0.000 0.444 440 G N 0.530 109.295 108.800 -0.057 0.000 2.402 440 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.216 440 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.216 440 G C 1.382 176.185 174.900 -0.162 0.000 1.162 440 G CA 0.350 45.383 45.100 -0.111 0.000 0.777 440 G HN 0.172 nan 8.290 nan 0.000 0.539 441 M N -0.673 118.794 119.600 -0.221 0.000 2.086 441 M HA -0.025 4.454 4.480 -0.001 0.000 0.261 441 M C 2.323 178.431 176.300 -0.321 0.000 1.067 441 M CA 1.382 56.475 55.300 -0.345 0.000 1.116 441 M CB -0.107 32.280 32.600 -0.355 0.000 1.348 441 M HN 0.404 nan 8.290 nan 0.000 0.407 442 Y N -1.879 118.380 120.300 -0.069 0.000 2.457 442 Y HA -0.216 4.333 4.550 -0.001 0.000 0.292 442 Y C 2.345 178.276 175.900 0.052 0.000 1.125 442 Y CA 1.299 59.374 58.100 -0.042 0.000 1.254 442 Y CB -0.440 37.946 38.460 -0.124 0.000 1.012 442 Y HN 0.429 nan 8.280 nan 0.000 0.555 443 H N -1.166 117.930 119.070 0.044 0.000 2.333 443 H HA -0.158 4.397 4.556 -0.001 0.000 0.302 443 H C 2.173 177.434 175.328 -0.112 0.000 1.075 443 H CA 2.135 58.171 56.048 -0.020 0.000 1.348 443 H CB -0.177 29.553 29.762 -0.053 0.000 1.393 443 H HN 0.336 nan 8.280 nan 0.000 0.509 444 H N -1.306 117.568 119.070 -0.327 0.000 2.387 444 H HA -0.139 4.417 4.556 -0.001 0.000 0.299 444 H C 2.009 177.008 175.328 -0.548 0.000 1.090 444 H CA 1.848 57.545 56.048 -0.585 0.000 1.332 444 H CB -0.463 28.762 29.762 -0.896 0.000 1.386 444 H HN 0.566 nan 8.280 nan 0.000 0.516 445 W N 0.439 121.413 121.300 -0.543 0.000 2.338 445 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 445 W C 2.325 178.685 176.519 -0.265 0.000 1.212 445 W CA 1.862 59.051 57.345 -0.260 0.000 1.264 445 W CB -0.252 29.191 29.460 -0.028 0.000 1.142 445 W HN 0.224 nan 8.180 nan 0.000 0.512 446 M N 0.907 120.431 119.600 -0.127 0.000 2.159 446 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 446 M C 1.875 177.880 176.300 -0.491 0.000 1.063 446 M CA 1.840 56.947 55.300 -0.321 0.000 1.110 446 M CB -0.716 31.824 32.600 -0.101 0.000 1.374 446 M HN 0.114 nan 8.290 nan 0.000 0.411 447 R N -0.598 119.573 120.500 -0.548 0.000 2.090 447 R HA -0.014 4.326 4.340 -0.001 0.000 0.228 447 R C 2.171 178.160 176.300 -0.519 0.000 1.110 447 R CA 1.366 57.157 56.100 -0.514 0.000 0.973 447 R CB -0.196 29.789 30.300 -0.525 0.000 0.869 447 R HN 0.444 nan 8.270 nan 0.000 0.440 448 M N -0.319 118.899 119.600 -0.637 0.000 2.394 448 M HA -0.041 4.439 4.480 -0.001 0.000 0.264 448 M C 1.835 177.826 176.300 -0.514 0.000 1.073 448 M CA 1.067 56.025 55.300 -0.571 0.000 1.111 448 M CB 0.133 32.426 32.600 -0.511 0.000 1.401 448 M HN 0.113 nan 8.290 nan 0.000 0.448 449 M N -0.882 118.345 119.600 -0.621 0.000 2.435 449 M HA 0.006 4.486 4.480 -0.001 0.000 0.265 449 M C 2.211 178.256 176.300 -0.425 0.000 1.104 449 M CA 1.171 56.106 55.300 -0.608 0.000 1.140 449 M CB -0.470 31.540 32.600 -0.983 0.000 1.372 449 M HN 0.283 nan 8.290 nan 0.000 0.456 450 S N -0.845 114.627 115.700 -0.380 0.000 2.483 450 S HA 0.118 4.587 4.470 -0.001 0.000 0.221 450 S C 0.540 175.017 174.600 -0.204 0.000 1.030 450 S CA -0.217 57.832 58.200 -0.252 0.000 0.925 450 S CB -0.024 63.046 63.200 -0.217 0.000 0.795 450 S HN 0.396 nan 8.310 nan 0.000 0.511 451 E N 2.616 122.671 120.200 -0.241 0.000 2.081 451 E HA 0.303 4.652 4.350 -0.001 0.000 0.281 451 E C -2.099 174.369 176.600 -0.220 0.000 0.986 451 E CA -2.323 53.957 56.400 -0.199 0.000 0.796 451 E CB 1.471 31.056 29.700 -0.192 0.000 1.085 451 E HN 0.206 nan 8.360 nan 0.000 0.398 452 P HA -0.114 nan 4.420 nan 0.000 0.217 452 P C 0.228 177.431 177.300 -0.160 0.000 1.151 452 P CA 0.798 63.809 63.100 -0.147 0.000 0.828 452 P CB 0.410 32.057 31.700 -0.089 0.000 0.788 453 S N -2.216 113.406 115.700 -0.130 0.000 2.532 453 S HA 0.265 4.735 4.470 -0.001 0.000 0.301 453 S C 0.024 174.585 174.600 -0.064 0.000 1.083 453 S CA -0.765 57.393 58.200 -0.070 0.000 1.025 453 S CB 0.270 63.474 63.200 0.007 0.000 1.056 453 S HN 0.006 nan 8.310 nan 0.000 0.494 454 W N 2.798 124.117 121.300 0.031 0.000 2.611 454 W HA 0.040 4.700 4.660 -0.001 0.000 0.251 454 W C 2.311 178.847 176.519 0.029 0.000 1.265 454 W CA 0.484 57.860 57.345 0.052 0.000 1.295 454 W CB -0.175 29.323 29.460 0.062 0.000 1.129 454 W HN 0.911 nan 8.180 nan 0.000 0.630 455 A N 0.165 123.109 122.820 0.206 0.000 1.908 455 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 455 A C 2.015 179.657 177.584 0.096 0.000 1.181 455 A CA 2.646 54.757 52.037 0.123 0.000 0.627 455 A CB -1.222 17.823 19.000 0.075 0.000 0.818 455 A HN 0.319 nan 8.150 nan 0.000 0.445 456 T N -3.179 111.420 114.554 0.075 0.000 3.044 456 T HA 0.240 4.589 4.350 -0.001 0.000 0.255 456 T C 1.612 176.372 174.700 0.099 0.000 1.073 456 T CA 0.721 62.856 62.100 0.058 0.000 1.125 456 T CB -0.238 68.639 68.868 0.015 0.000 0.908 456 T HN 0.216 nan 8.240 nan 0.000 0.480 457 L N 1.124 122.428 121.223 0.135 0.000 2.478 457 L HA 0.169 4.509 4.340 -0.001 0.000 0.223 457 L C 1.389 178.545 176.870 0.475 0.000 1.140 457 L CA -0.091 54.898 54.840 0.247 0.000 0.842 457 L CB -0.297 41.742 42.059 -0.032 0.000 0.953 457 L HN 0.295 nan 8.230 nan 0.000 0.452 458 K N 1.628 122.203 120.400 0.291 0.000 2.561 458 K HA 0.015 4.334 4.320 -0.001 0.000 0.280 458 K C -2.428 173.936 176.600 -0.392 0.000 0.975 458 K CA -0.832 55.462 56.287 0.011 0.000 1.024 458 K CB -0.473 32.025 32.500 -0.004 0.000 0.883 458 K HN -0.122 nan 8.250 nan 0.000 0.496 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.391 63.100 -1.183 0.000 0.800 459 P CB 0.000 31.123 31.700 -0.962 0.000 0.726