REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xrx_1_M DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.500 175.510 -0.017 0.000 1.280 18 N CA 0.000 53.062 53.050 0.019 0.000 0.885 18 N CB 0.000 38.509 38.487 0.037 0.000 1.341 19 W N 2.197 123.488 121.300 -0.015 0.000 2.356 19 W HA 0.253 4.913 4.660 0.001 0.000 0.311 19 W C 1.030 177.523 176.519 -0.042 0.000 1.328 19 W CA -0.085 57.245 57.345 -0.024 0.000 1.251 19 W CB 0.475 29.918 29.460 -0.028 0.000 1.280 19 W HN 0.403 nan 8.180 nan 0.000 0.524 20 T N 1.622 116.258 114.554 0.137 0.000 2.910 20 T HA 0.179 4.530 4.350 0.000 0.000 0.293 20 T C -1.727 173.022 174.700 0.082 0.000 1.015 20 T CA -1.595 60.548 62.100 0.072 0.000 1.094 20 T CB 1.475 70.356 68.868 0.022 0.000 0.968 20 T HN 0.134 nan 8.240 nan 0.000 0.521 21 P HA -0.144 nan 4.420 nan 0.000 0.217 21 P C 1.424 178.723 177.300 -0.001 0.000 1.151 21 P CA 1.118 64.209 63.100 -0.016 0.000 0.849 21 P CB 0.126 31.804 31.700 -0.038 0.000 0.787 22 E N -0.557 119.653 120.200 0.016 0.000 2.077 22 E HA -0.189 4.161 4.350 0.000 0.000 0.193 22 E C 1.961 178.594 176.600 0.056 0.000 0.989 22 E CA 1.230 57.643 56.400 0.022 0.000 0.800 22 E CB -0.502 29.207 29.700 0.015 0.000 0.746 22 E HN 0.087 nan 8.360 nan 0.000 0.452 23 A N 0.647 123.529 122.820 0.103 0.000 1.969 23 A HA -0.125 4.195 4.320 0.000 0.000 0.218 23 A C 2.085 179.834 177.584 0.275 0.000 1.169 23 A CA 1.037 53.195 52.037 0.202 0.000 0.635 23 A CB -0.477 18.662 19.000 0.231 0.000 0.810 23 A HN 0.307 nan 8.150 nan 0.000 0.445 24 I N -0.884 119.791 120.570 0.176 0.000 2.353 24 I HA -0.217 3.953 4.170 0.000 0.000 0.248 24 I C 2.606 178.701 176.117 -0.037 0.000 1.119 24 I CA 1.020 62.320 61.300 0.000 0.000 1.417 24 I CB -0.300 37.612 38.000 -0.146 0.000 1.078 24 I HN 0.255 nan 8.210 nan 0.000 0.421 25 R N 0.730 121.216 120.500 -0.025 0.000 2.148 25 R HA -0.071 4.270 4.340 0.000 0.000 0.227 25 R C 2.295 178.604 176.300 0.016 0.000 1.103 25 R CA 1.271 57.354 56.100 -0.027 0.000 0.983 25 R CB -0.575 29.710 30.300 -0.025 0.000 0.874 25 R HN 0.432 nan 8.270 nan 0.000 0.451 26 G N 0.836 109.664 108.800 0.046 0.000 2.534 26 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 26 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 26 G C 1.380 176.312 174.900 0.053 0.000 1.128 26 G CA 0.044 45.177 45.100 0.054 0.000 0.784 26 G HN 0.134 nan 8.290 nan 0.000 0.542 27 L N -0.054 121.206 121.223 0.061 0.000 2.201 27 L HA 0.098 4.438 4.340 0.000 0.000 0.212 27 L C 0.235 177.099 176.870 -0.010 0.000 1.105 27 L CA 0.285 55.146 54.840 0.034 0.000 0.775 27 L CB -0.016 42.078 42.059 0.059 0.000 0.913 27 L HN -0.043 nan 8.230 nan 0.000 0.440 28 V N -0.466 119.462 119.914 0.023 0.000 2.483 28 V HA 0.285 4.405 4.120 0.000 0.000 0.297 28 V C -1.078 175.035 176.094 0.032 0.000 1.027 28 V CA -0.710 61.599 62.300 0.015 0.000 0.855 28 V CB 2.083 33.958 31.823 0.086 0.000 0.995 28 V HN -0.061 nan 8.190 nan 0.000 0.424 29 D N 3.527 123.933 120.400 0.009 0.000 2.446 29 D HA 0.259 4.900 4.640 0.000 0.000 0.251 29 D C 0.957 177.264 176.300 0.012 0.000 1.137 29 D CA -0.387 53.624 54.000 0.018 0.000 0.890 29 D CB 1.835 42.637 40.800 0.002 0.000 1.071 29 D HN 0.716 nan 8.370 nan 0.000 0.528 30 Q N 1.642 121.461 119.800 0.031 0.000 2.311 30 Q HA -0.018 4.323 4.340 0.000 0.000 0.203 30 Q C 0.809 176.791 176.000 -0.030 0.000 0.954 30 Q CA 1.010 56.813 55.803 -0.000 0.000 0.885 30 Q CB 0.223 28.947 28.738 -0.024 0.000 0.963 30 Q HN 0.384 nan 8.270 nan 0.000 0.471 31 E N 1.268 121.452 120.200 -0.026 0.000 2.072 31 E HA -0.064 4.287 4.350 0.000 0.000 0.190 31 E C 1.692 178.280 176.600 -0.019 0.000 0.982 31 E CA 0.945 57.328 56.400 -0.028 0.000 0.803 31 E CB 0.141 29.828 29.700 -0.021 0.000 0.755 31 E HN 0.308 nan 8.360 nan 0.000 0.453 32 K N -0.426 119.966 120.400 -0.014 0.000 2.379 32 K HA 0.085 4.405 4.320 0.000 0.000 0.194 32 K C 0.567 177.157 176.600 -0.016 0.000 1.031 32 K CA 0.562 56.842 56.287 -0.013 0.000 1.037 32 K CB 0.919 33.413 32.500 -0.010 0.000 0.824 32 K HN 0.217 nan 8.250 nan 0.000 0.516 33 G N 2.333 111.122 108.800 -0.018 0.000 2.368 33 G HA2 -0.226 3.734 3.960 0.000 0.000 0.290 33 G HA3 -0.226 3.734 3.960 0.000 0.000 0.290 33 G C -0.424 174.456 174.900 -0.033 0.000 1.098 33 G CA -0.131 44.956 45.100 -0.022 0.000 1.073 33 G HN 0.133 nan 8.290 nan 0.000 0.511 34 L N -0.429 120.767 121.223 -0.044 0.000 2.386 34 L HA 0.764 5.104 4.340 0.000 0.000 0.271 34 L C 0.216 177.022 176.870 -0.108 0.000 0.993 34 L CA -1.085 53.718 54.840 -0.061 0.000 0.819 34 L CB 2.156 44.190 42.059 -0.040 0.000 1.294 34 L HN 0.117 nan 8.230 nan 0.000 0.414 35 L N 2.060 123.195 121.223 -0.148 0.000 2.381 35 L HA 0.419 4.760 4.340 0.000 0.000 0.274 35 L C -0.650 176.106 176.870 -0.190 0.000 0.988 35 L CA -0.601 54.087 54.840 -0.254 0.000 0.824 35 L CB 2.212 44.019 42.059 -0.419 0.000 1.263 35 L HN 0.507 nan 8.230 nan 0.000 0.410 36 D N 5.595 125.874 120.400 -0.200 0.000 2.338 36 D HA 0.112 4.752 4.640 0.000 0.000 0.255 36 D C -1.480 174.705 176.300 -0.192 0.000 1.237 36 D CA -1.645 52.273 54.000 -0.136 0.000 0.883 36 D CB 1.675 42.427 40.800 -0.081 0.000 1.087 36 D HN 0.263 nan 8.370 nan 0.000 0.485 37 P HA -0.127 nan 4.420 nan 0.000 0.223 37 P C 1.041 178.346 177.300 0.009 0.000 1.144 37 P CA 0.621 63.751 63.100 0.050 0.000 0.783 37 P CB 0.298 32.053 31.700 0.093 0.000 0.771 38 R N 0.173 120.649 120.500 -0.040 0.000 2.241 38 R HA -0.059 4.282 4.340 0.000 0.000 0.224 38 R C 2.450 178.679 176.300 -0.119 0.000 1.101 38 R CA 0.960 57.059 56.100 -0.002 0.000 0.995 38 R CB -0.895 29.463 30.300 0.097 0.000 0.870 38 R HN 0.369 nan 8.270 nan 0.000 0.463 39 I N -2.769 117.581 120.570 -0.366 0.000 2.493 39 I HA -0.230 3.940 4.170 0.000 0.000 0.254 39 I C 1.103 176.857 176.117 -0.605 0.000 1.160 39 I CA 1.469 62.407 61.300 -0.602 0.000 1.445 39 I CB -0.355 36.992 38.000 -1.090 0.000 1.086 39 I HN 0.023 nan 8.210 nan 0.000 0.433 40 Y N 1.159 121.262 120.300 -0.327 0.000 2.517 40 Y HA 0.342 4.892 4.550 0.001 0.000 0.281 40 Y C 2.477 178.326 175.900 -0.085 0.000 1.125 40 Y CA 0.413 58.329 58.100 -0.307 0.000 1.283 40 Y CB 0.054 38.319 38.460 -0.323 0.000 1.042 40 Y HN 0.257 nan 8.280 nan 0.000 0.547 41 A N -1.040 121.836 122.820 0.094 0.000 2.141 41 A HA 0.095 4.415 4.320 0.000 0.000 0.201 41 A C -0.114 177.537 177.584 0.113 0.000 1.344 41 A CA -0.177 51.928 52.037 0.113 0.000 0.971 41 A CB -0.029 19.044 19.000 0.122 0.000 1.035 41 A HN 0.179 nan 8.150 nan 0.000 0.480 42 D N -0.131 120.339 120.400 0.117 0.000 2.417 42 D HA 0.257 4.897 4.640 0.000 0.000 0.250 42 D C 1.076 177.497 176.300 0.202 0.000 1.166 42 D CA 0.166 54.271 54.000 0.175 0.000 0.881 42 D CB 1.055 41.979 40.800 0.207 0.000 1.164 42 D HN 0.217 nan 8.370 nan 0.000 0.467 43 Q N 1.917 121.840 119.800 0.204 0.000 2.123 43 Q HA -0.100 4.240 4.340 0.000 0.000 0.199 43 Q C 1.597 177.758 176.000 0.269 0.000 0.966 43 Q CA 1.418 57.350 55.803 0.216 0.000 0.845 43 Q CB -0.030 28.799 28.738 0.153 0.000 0.907 43 Q HN 0.492 nan 8.270 nan 0.000 0.439 44 S N 0.111 115.977 115.700 0.277 0.000 2.348 44 S HA -0.103 4.368 4.470 0.000 0.000 0.221 44 S C 1.802 176.530 174.600 0.213 0.000 1.033 44 S CA 1.255 59.635 58.200 0.301 0.000 1.010 44 S CB -0.415 63.069 63.200 0.473 0.000 0.891 44 S HN 0.387 nan 8.310 nan 0.000 0.442 45 L N -0.062 121.226 121.223 0.108 0.000 2.042 45 L HA -0.178 4.162 4.340 0.000 0.000 0.210 45 L C 2.373 179.311 176.870 0.113 0.000 1.076 45 L CA 1.673 56.455 54.840 -0.096 0.000 0.749 45 L CB -0.593 41.331 42.059 -0.225 0.000 0.893 45 L HN 0.358 nan 8.230 nan 0.000 0.432 46 Y N 1.290 121.664 120.300 0.122 0.000 2.128 46 Y HA -0.315 4.236 4.550 0.000 0.000 0.284 46 Y C 2.451 178.449 175.900 0.164 0.000 1.154 46 Y CA 2.018 60.233 58.100 0.191 0.000 1.149 46 Y CB -0.197 38.365 38.460 0.170 0.000 0.976 46 Y HN 0.195 nan 8.280 nan 0.000 0.505 47 E N -0.377 119.882 120.200 0.097 0.000 2.153 47 E HA -0.190 4.160 4.350 0.000 0.000 0.194 47 E C 2.098 178.665 176.600 -0.056 0.000 0.988 47 E CA 0.963 57.364 56.400 0.001 0.000 0.811 47 E CB -0.162 29.606 29.700 0.112 0.000 0.746 47 E HN 0.367 nan 8.360 nan 0.000 0.466 48 L N 1.110 122.315 121.223 -0.030 0.000 2.093 48 L HA -0.144 4.196 4.340 0.000 0.000 0.208 48 L C 2.092 178.905 176.870 -0.096 0.000 1.085 48 L CA 1.646 56.445 54.840 -0.068 0.000 0.755 48 L CB -0.827 41.174 42.059 -0.097 0.000 0.904 48 L HN 0.208 nan 8.230 nan 0.000 0.435 49 E N -0.211 119.952 120.200 -0.061 0.000 2.118 49 E HA -0.226 4.124 4.350 0.000 0.000 0.195 49 E C 2.307 178.931 176.600 0.040 0.000 0.992 49 E CA 0.898 57.308 56.400 0.018 0.000 0.804 49 E CB -0.064 29.791 29.700 0.259 0.000 0.741 49 E HN 0.447 nan 8.360 nan 0.000 0.458 50 L N 0.606 121.796 121.223 -0.054 0.000 2.141 50 L HA -0.169 4.172 4.340 0.000 0.000 0.209 50 L C 2.592 179.477 176.870 0.024 0.000 1.094 50 L CA 1.058 55.899 54.840 0.001 0.000 0.763 50 L CB -0.302 41.657 42.059 -0.167 0.000 0.908 50 L HN 0.202 nan 8.230 nan 0.000 0.437 51 E N 0.046 120.228 120.200 -0.030 0.000 2.045 51 E HA -0.091 4.259 4.350 0.000 0.000 0.190 51 E C 2.285 178.856 176.600 -0.049 0.000 0.968 51 E CA 0.158 56.537 56.400 -0.035 0.000 0.813 51 E CB 0.273 29.941 29.700 -0.053 0.000 0.780 51 E HN 0.263 nan 8.360 nan 0.000 0.455 52 R N 0.188 120.626 120.500 -0.102 0.000 2.161 52 R HA 0.039 4.380 4.340 0.000 0.000 0.213 52 R C 2.041 178.235 176.300 -0.177 0.000 1.055 52 R CA 0.541 56.538 56.100 -0.171 0.000 0.996 52 R CB 0.371 30.526 30.300 -0.242 0.000 0.901 52 R HN 0.183 nan 8.270 nan 0.000 0.456 53 V N -0.958 118.865 119.914 -0.152 0.000 2.870 53 V HA 0.025 4.145 4.120 0.000 0.000 0.232 53 V C 1.654 177.620 176.094 -0.214 0.000 1.161 53 V CA 0.690 62.870 62.300 -0.200 0.000 1.204 53 V CB -0.364 31.283 31.823 -0.293 0.000 1.003 53 V HN 0.009 nan 8.190 nan 0.000 0.499 54 F N 1.643 121.540 119.950 -0.088 0.000 2.325 54 F HA 0.083 4.610 4.527 0.000 0.000 0.299 54 F C 2.276 178.107 175.800 0.052 0.000 1.090 54 F CA 1.303 59.252 58.000 -0.084 0.000 1.392 54 F CB -0.473 38.429 39.000 -0.164 0.000 1.053 54 F HN 0.280 nan 8.300 nan 0.000 0.521 55 G N 0.149 109.087 108.800 0.229 0.000 2.848 55 G HA2 -0.076 3.885 3.960 0.000 0.000 0.208 55 G HA3 -0.076 3.885 3.960 0.000 0.000 0.208 55 G C 1.253 176.326 174.900 0.288 0.000 1.152 55 G CA 0.285 45.553 45.100 0.279 0.000 0.789 55 G HN 0.467 nan 8.290 nan 0.000 0.531 56 R N -1.390 119.234 120.500 0.206 0.000 2.504 56 R HA 0.306 4.646 4.340 0.000 0.000 0.396 56 R C -0.290 176.172 176.300 0.270 0.000 0.896 56 R CA -0.253 55.996 56.100 0.248 0.000 1.152 56 R CB 0.026 30.535 30.300 0.348 0.000 1.681 56 R HN 0.054 nan 8.270 nan 0.000 0.537 57 S N 0.608 116.405 115.700 0.162 0.000 2.687 57 S HA 0.358 4.829 4.470 0.000 0.000 0.283 57 S C -1.031 173.490 174.600 -0.132 0.000 1.170 57 S CA -0.602 57.715 58.200 0.195 0.000 1.008 57 S CB 0.679 64.032 63.200 0.256 0.000 1.026 57 S HN 0.238 nan 8.310 nan 0.000 0.541 58 W N 2.137 123.239 121.300 -0.331 0.000 2.345 58 W HA 0.473 5.133 4.660 0.000 0.000 0.308 58 W C -0.661 175.907 176.519 0.082 0.000 1.273 58 W CA -0.339 56.815 57.345 -0.319 0.000 1.243 58 W CB 0.168 29.140 29.460 -0.812 0.000 1.260 58 W HN 0.260 nan 8.180 nan 0.000 0.509 59 L N 5.538 126.988 121.223 0.379 0.000 2.333 59 L HA 0.406 4.746 4.340 0.000 0.000 0.280 59 L C -0.283 176.709 176.870 0.204 0.000 1.004 59 L CA -1.434 53.579 54.840 0.287 0.000 0.820 59 L CB 1.136 43.257 42.059 0.103 0.000 1.247 59 L HN 0.193 nan 8.230 nan 0.000 0.416 60 L N 3.688 124.918 121.223 0.012 0.000 2.418 60 L HA 0.132 4.472 4.340 0.000 0.000 0.274 60 L C 0.522 177.286 176.870 -0.177 0.000 1.135 60 L CA 0.639 55.216 54.840 -0.437 0.000 0.870 60 L CB 0.457 42.262 42.059 -0.423 0.000 1.154 60 L HN 0.616 nan 8.230 nan 0.000 0.462 61 L N 4.756 125.875 121.223 -0.173 0.000 2.470 61 L HA 0.464 4.804 4.340 0.000 0.000 0.219 61 L C 1.146 177.994 176.870 -0.035 0.000 1.071 61 L CA 0.517 55.313 54.840 -0.073 0.000 0.850 61 L CB -0.255 41.754 42.059 -0.083 0.000 1.040 61 L HN 0.909 nan 8.230 nan 0.000 0.475 62 G N -1.737 107.044 108.800 -0.031 0.000 2.534 62 G HA2 0.033 3.993 3.960 0.000 0.000 0.142 62 G HA3 0.033 3.993 3.960 0.000 0.000 0.142 62 G C -1.637 173.335 174.900 0.121 0.000 1.178 62 G CA -0.595 44.518 45.100 0.022 0.000 1.037 62 G HN 0.020 nan 8.290 nan 0.000 0.474 63 H N 0.551 119.676 119.070 0.091 0.000 2.797 63 H HA 0.490 5.046 4.556 0.001 0.000 0.372 63 H C 0.786 176.070 175.328 -0.074 0.000 1.168 63 H CA -0.167 55.839 56.048 -0.070 0.000 1.163 63 H CB 2.393 31.976 29.762 -0.298 0.000 1.778 63 H HN 0.599 nan 8.280 nan 0.000 0.551 64 E N 0.832 120.939 120.200 -0.155 0.000 2.265 64 E HA -0.134 4.217 4.350 0.000 0.000 0.196 64 E C 1.572 178.217 176.600 0.075 0.000 0.996 64 E CA 1.391 57.776 56.400 -0.026 0.000 0.832 64 E CB 0.315 29.958 29.700 -0.096 0.000 0.756 64 E HN 0.551 nan 8.360 nan 0.000 0.491 65 S N -0.625 115.194 115.700 0.199 0.000 2.522 65 S HA -0.080 4.390 4.470 0.000 0.000 0.227 65 S C 1.399 175.923 174.600 -0.127 0.000 0.986 65 S CA 0.433 58.622 58.200 -0.018 0.000 0.929 65 S CB -0.324 62.792 63.200 -0.141 0.000 0.769 65 S HN 0.371 nan 8.310 nan 0.000 0.529 66 H N 1.184 120.234 119.070 -0.033 0.000 2.491 66 H HA 0.142 4.698 4.556 0.000 0.000 0.290 66 H C 0.729 176.015 175.328 -0.070 0.000 1.050 66 H CA 1.105 57.096 56.048 -0.094 0.000 1.309 66 H CB 0.206 29.881 29.762 -0.146 0.000 1.392 66 H HN 0.483 nan 8.280 nan 0.000 0.554 67 V N -1.684 118.271 119.914 0.069 0.000 2.405 67 V HA 0.228 4.348 4.120 0.000 0.000 0.253 67 V C -2.333 173.779 176.094 0.030 0.000 0.963 67 V CA -1.372 60.954 62.300 0.043 0.000 1.003 67 V CB 1.431 33.293 31.823 0.064 0.000 1.251 67 V HN 0.040 nan 8.190 nan 0.000 0.520 68 P HA 0.092 nan 4.420 nan 0.000 0.218 68 P C 0.329 177.638 177.300 0.015 0.000 1.152 68 P CA 1.233 64.339 63.100 0.009 0.000 0.826 68 P CB 0.647 32.344 31.700 -0.005 0.000 0.790 69 E N -0.284 119.926 120.200 0.016 0.000 2.232 69 E HA 0.246 4.596 4.350 0.000 0.000 0.264 69 E C -0.075 176.549 176.600 0.040 0.000 0.973 69 E CA -0.610 55.803 56.400 0.021 0.000 0.849 69 E CB 0.104 29.811 29.700 0.011 0.000 1.198 69 E HN -0.137 nan 8.360 nan 0.000 0.407 70 T N 0.893 115.472 114.554 0.042 0.000 2.866 70 T HA 0.266 4.617 4.350 0.000 0.000 0.293 70 T C 1.139 175.882 174.700 0.073 0.000 1.005 70 T CA 1.222 63.357 62.100 0.058 0.000 1.162 70 T CB -0.023 68.871 68.868 0.045 0.000 0.968 70 T HN 0.729 nan 8.240 nan 0.000 0.530 71 G N 3.350 112.218 108.800 0.115 0.000 2.199 71 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 71 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 71 G C -0.161 174.874 174.900 0.225 0.000 0.982 71 G CA -0.267 44.925 45.100 0.154 0.000 0.632 71 G HN 0.701 nan 8.290 nan 0.000 0.529 72 D N 0.864 121.350 120.400 0.144 0.000 2.425 72 D HA 0.530 5.171 4.640 0.000 0.000 0.247 72 D C 0.541 176.949 176.300 0.180 0.000 1.147 72 D CA 0.553 54.594 54.000 0.069 0.000 0.879 72 D CB 0.364 41.166 40.800 0.004 0.000 1.179 72 D HN 0.501 nan 8.370 nan 0.000 0.456 73 F N 0.337 120.358 119.950 0.119 0.000 2.603 73 F HA 0.694 5.221 4.527 0.001 0.000 0.317 73 F C -1.542 174.283 175.800 0.041 0.000 1.066 73 F CA -1.525 56.542 58.000 0.111 0.000 0.941 73 F CB 1.071 40.214 39.000 0.238 0.000 1.291 73 F HN 0.082 nan 8.300 nan 0.000 0.472 74 L N 2.636 123.985 121.223 0.211 0.000 2.406 74 L HA 0.814 5.155 4.340 0.000 0.000 0.272 74 L C -0.745 176.193 176.870 0.112 0.000 0.980 74 L CA -0.868 54.030 54.840 0.096 0.000 0.831 74 L CB 1.534 43.577 42.059 -0.026 0.000 1.253 74 L HN 1.004 nan 8.230 nan 0.000 0.406 75 A N 3.500 126.411 122.820 0.152 0.000 2.350 75 A HA 0.648 4.968 4.320 0.000 0.000 0.293 75 A C 0.109 177.752 177.584 0.098 0.000 1.231 75 A CA 0.238 52.300 52.037 0.041 0.000 0.883 75 A CB 0.168 19.208 19.000 0.067 0.000 1.133 75 A HN 0.766 nan 8.150 nan 0.000 0.533 76 T N 1.295 115.792 114.554 -0.095 0.000 2.654 76 T HA 0.689 5.040 4.350 0.000 0.000 0.289 76 T C -1.469 172.868 174.700 -0.605 0.000 1.062 76 T CA -0.346 61.666 62.100 -0.148 0.000 1.041 76 T CB 0.621 69.500 68.868 0.019 0.000 1.417 76 T HN 0.446 nan 8.240 nan 0.000 0.510 77 Y N 0.241 120.191 120.300 -0.584 0.000 2.570 77 Y HA 0.700 5.251 4.550 0.000 0.000 0.345 77 Y C 0.067 175.811 175.900 -0.260 0.000 1.014 77 Y CA -0.955 56.828 58.100 -0.529 0.000 1.063 77 Y CB 2.161 40.039 38.460 -0.970 0.000 1.272 77 Y HN 0.386 nan 8.280 nan 0.000 0.477 78 M N 2.633 122.251 119.600 0.030 0.000 1.987 78 M HA 0.400 4.881 4.480 0.000 0.000 0.298 78 M C 0.437 176.786 176.300 0.083 0.000 0.892 78 M CA -0.085 55.254 55.300 0.065 0.000 0.885 78 M CB 1.043 33.667 32.600 0.040 0.000 1.469 78 M HN 1.011 nan 8.290 nan 0.000 0.389 79 G N 2.138 110.881 108.800 -0.096 0.000 2.609 79 G HA2 -0.249 3.712 3.960 0.000 0.000 0.288 79 G HA3 -0.249 3.712 3.960 0.000 0.000 0.288 79 G C 0.357 175.095 174.900 -0.269 0.000 1.211 79 G CA 0.303 45.149 45.100 -0.423 0.000 0.963 79 G HN 0.670 nan 8.290 nan 0.000 0.541 80 E N 1.347 121.460 120.200 -0.145 0.000 2.538 80 E HA 0.158 4.508 4.350 0.000 0.000 0.207 80 E C -0.590 176.081 176.600 0.118 0.000 1.002 80 E CA -0.203 56.156 56.400 -0.069 0.000 0.952 80 E CB 0.536 30.204 29.700 -0.054 0.000 1.031 80 E HN 0.467 nan 8.360 nan 0.000 0.476 81 D N 3.743 124.229 120.400 0.144 0.000 2.325 81 D HA 0.112 4.753 4.640 0.000 0.000 0.251 81 D C -2.271 174.101 176.300 0.120 0.000 1.196 81 D CA -1.418 52.673 54.000 0.151 0.000 0.866 81 D CB 1.380 42.297 40.800 0.196 0.000 1.101 81 D HN -0.003 nan 8.370 nan 0.000 0.476 82 P HA 0.038 nan 4.420 nan 0.000 0.276 82 P C -0.314 176.816 177.300 -0.283 0.000 1.235 82 P CA -0.352 62.464 63.100 -0.474 0.000 0.772 82 P CB 1.193 32.675 31.700 -0.362 0.000 0.871 83 V N 1.573 121.261 119.914 -0.377 0.000 3.040 83 V HA 0.654 4.774 4.120 0.000 0.000 0.312 83 V C -0.625 175.209 176.094 -0.433 0.000 1.115 83 V CA -1.120 60.996 62.300 -0.307 0.000 0.998 83 V CB 2.220 33.912 31.823 -0.220 0.000 1.042 83 V HN 0.204 nan 8.190 nan 0.000 0.433 84 V N 3.975 123.491 119.914 -0.664 0.000 2.384 84 V HA 0.488 4.608 4.120 0.000 0.000 0.287 84 V C 0.006 175.738 176.094 -0.603 0.000 1.020 84 V CA -0.334 61.526 62.300 -0.735 0.000 0.850 84 V CB 1.377 32.463 31.823 -1.229 0.000 0.987 84 V HN 1.020 nan 8.190 nan 0.000 0.436 85 M N 6.355 125.796 119.600 -0.264 0.000 2.061 85 M HA 0.666 5.146 4.480 0.000 0.000 0.346 85 M C -1.382 174.928 176.300 0.017 0.000 1.112 85 M CA -0.317 54.909 55.300 -0.124 0.000 1.021 85 M CB 1.211 33.766 32.600 -0.075 0.000 1.530 85 M HN 0.580 nan 8.290 nan 0.000 0.437 86 V N 5.864 125.820 119.914 0.070 0.000 2.638 86 V HA 0.572 4.692 4.120 0.000 0.000 0.306 86 V C -0.964 175.239 176.094 0.181 0.000 1.052 86 V CA -0.805 61.622 62.300 0.211 0.000 0.885 86 V CB 2.053 34.099 31.823 0.372 0.000 0.999 86 V HN 0.971 nan 8.190 nan 0.000 0.424 87 R N 5.254 125.851 120.500 0.162 0.000 2.442 87 R HA 0.391 4.731 4.340 0.000 0.000 0.291 87 R C -0.014 176.365 176.300 0.131 0.000 1.069 87 R CA 0.217 56.389 56.100 0.119 0.000 1.022 87 R CB 0.578 30.930 30.300 0.088 0.000 0.976 87 R HN 0.780 nan 8.270 nan 0.000 0.443 88 Q N 3.020 122.885 119.800 0.108 0.000 2.180 88 Q HA 0.124 4.464 4.340 0.000 0.000 0.241 88 Q C 0.429 176.472 176.000 0.072 0.000 0.970 88 Q CA -0.439 55.425 55.803 0.101 0.000 0.919 88 Q CB 0.911 29.706 28.738 0.095 0.000 1.222 88 Q HN 0.645 nan 8.270 nan 0.000 0.482 89 K N 0.828 121.266 120.400 0.063 0.000 2.097 89 K HA -0.158 4.163 4.320 0.000 0.000 0.206 89 K C 0.831 177.453 176.600 0.036 0.000 1.049 89 K CA 1.666 57.980 56.287 0.045 0.000 0.933 89 K CB 0.113 32.637 32.500 0.039 0.000 0.717 89 K HN 0.608 nan 8.250 nan 0.000 0.442 90 D N 0.366 120.789 120.400 0.038 0.000 2.338 90 D HA -0.099 4.541 4.640 0.000 0.000 0.239 90 D C -0.178 176.140 176.300 0.029 0.000 1.095 90 D CA 0.445 54.463 54.000 0.030 0.000 0.888 90 D CB -0.029 40.788 40.800 0.029 0.000 0.899 90 D HN 0.247 nan 8.370 nan 0.000 0.525 91 K N -1.130 119.291 120.400 0.034 0.000 3.547 91 K HA -0.195 4.126 4.320 0.000 0.000 0.309 91 K C 0.309 176.929 176.600 0.032 0.000 1.324 91 K CA 1.065 57.370 56.287 0.030 0.000 0.988 91 K CB -2.020 30.491 32.500 0.018 0.000 1.261 91 K HN 0.490 nan 8.250 nan 0.000 0.444 92 S N 0.542 116.265 115.700 0.039 0.000 2.632 92 S HA 0.592 5.062 4.470 0.000 0.000 0.267 92 S C 0.281 174.915 174.600 0.058 0.000 1.276 92 S CA -0.836 57.390 58.200 0.043 0.000 0.998 92 S CB 1.199 64.425 63.200 0.045 0.000 0.953 92 S HN 0.241 nan 8.310 nan 0.000 0.547 93 I N 1.247 121.851 120.570 0.057 0.000 2.378 93 I HA 0.405 4.575 4.170 0.000 0.000 0.291 93 I C 0.130 176.294 176.117 0.079 0.000 0.992 93 I CA -0.493 60.847 61.300 0.068 0.000 1.154 93 I CB 1.557 39.585 38.000 0.048 0.000 1.315 93 I HN 0.581 nan 8.210 nan 0.000 0.448 94 K N 5.040 125.504 120.400 0.108 0.000 2.164 94 K HA 0.730 5.050 4.320 0.000 0.000 0.258 94 K C -1.229 175.433 176.600 0.103 0.000 0.951 94 K CA -0.763 55.603 56.287 0.132 0.000 0.844 94 K CB 2.671 35.289 32.500 0.196 0.000 1.099 94 K HN 0.265 nan 8.250 nan 0.000 0.435 95 V N 4.715 124.670 119.914 0.068 0.000 2.483 95 V HA 0.477 4.598 4.120 0.000 0.000 0.297 95 V C -0.908 175.207 176.094 0.035 0.000 1.027 95 V CA -0.830 61.429 62.300 -0.068 0.000 0.855 95 V CB 0.564 32.296 31.823 -0.151 0.000 0.995 95 V HN 0.683 nan 8.190 nan 0.000 0.424 96 F N 3.437 123.364 119.950 -0.037 0.000 2.620 96 F HA 0.849 5.376 4.527 0.000 0.000 0.320 96 F C -0.918 174.909 175.800 0.045 0.000 1.069 96 F CA -1.741 56.277 58.000 0.030 0.000 0.953 96 F CB 1.374 40.371 39.000 -0.005 0.000 1.322 96 F HN 0.341 nan 8.300 nan 0.000 0.479 97 L N 2.655 124.101 121.223 0.372 0.000 2.455 97 L HA 0.263 4.604 4.340 0.000 0.000 0.272 97 L C 0.398 177.332 176.870 0.107 0.000 1.174 97 L CA 0.273 55.249 54.840 0.226 0.000 0.869 97 L CB -0.011 42.147 42.059 0.166 0.000 1.130 97 L HN 0.761 nan 8.230 nan 0.000 0.474 98 N N 4.635 123.300 118.700 -0.060 0.000 3.210 98 N HA 0.068 4.808 4.740 0.000 0.000 0.314 98 N C -1.038 174.439 175.510 -0.054 0.000 1.291 98 N CA 0.240 53.220 53.050 -0.117 0.000 1.202 98 N CB -0.317 38.035 38.487 -0.226 0.000 1.475 98 N HN 0.705 nan 8.380 nan 0.000 0.554 99 Q N 0.845 120.640 119.800 -0.008 0.000 2.263 99 Q HA 0.213 4.553 4.340 0.000 0.000 0.262 99 Q C -1.321 174.698 176.000 0.031 0.000 0.984 99 Q CA -0.687 55.121 55.803 0.010 0.000 0.813 99 Q CB 1.156 29.904 28.738 0.017 0.000 1.299 99 Q HN 0.332 nan 8.270 nan 0.000 0.428 100 C N 4.423 123.758 119.300 0.058 0.000 2.629 100 C HA 0.258 4.718 4.460 0.000 0.000 0.410 100 C C 1.484 176.581 174.990 0.178 0.000 1.339 100 C CA -0.055 59.060 59.018 0.161 0.000 1.810 100 C CB -0.240 27.621 27.740 0.202 0.000 2.549 100 C HN 0.974 nan 8.230 nan 0.000 0.589 101 R N 2.228 122.917 120.500 0.314 0.000 2.323 101 R HA -0.045 4.295 4.340 0.000 0.000 0.198 101 R C 1.851 178.296 176.300 0.242 0.000 0.988 101 R CA 0.472 56.782 56.100 0.351 0.000 1.041 101 R CB -0.312 30.342 30.300 0.589 0.000 0.926 101 R HN 0.861 nan 8.270 nan 0.000 0.476 102 H N 0.191 119.136 119.070 -0.208 0.000 2.265 102 H HA -0.009 4.547 4.556 0.000 0.000 0.305 102 H C 1.018 176.184 175.328 -0.271 0.000 1.054 102 H CA 1.211 56.912 56.048 -0.579 0.000 1.296 102 H CB 0.494 29.389 29.762 -1.444 0.000 1.395 102 H HN -0.083 nan 8.280 nan 0.000 0.502 103 R N -0.793 119.506 120.500 -0.334 0.000 2.590 103 R HA 0.177 4.517 4.340 0.000 0.000 0.410 103 R C 0.230 176.531 176.300 0.001 0.000 1.010 103 R CA 0.603 56.575 56.100 -0.213 0.000 1.155 103 R CB 0.634 30.780 30.300 -0.258 0.000 1.455 103 R HN 0.671 nan 8.270 nan 0.000 0.567 104 G N 0.676 109.491 108.800 0.024 0.000 2.141 104 G HA2 -0.301 3.660 3.960 0.000 0.000 0.231 104 G HA3 -0.301 3.660 3.960 0.000 0.000 0.231 104 G C -0.028 174.898 174.900 0.043 0.000 0.984 104 G CA 0.306 45.429 45.100 0.038 0.000 0.660 104 G HN 0.255 nan 8.290 nan 0.000 0.525 105 M N 1.143 120.791 119.600 0.079 0.000 2.238 105 M HA 0.519 4.999 4.480 0.000 0.000 0.347 105 M C 0.886 177.211 176.300 0.042 0.000 1.173 105 M CA -1.126 54.210 55.300 0.059 0.000 1.147 105 M CB 0.439 33.113 32.600 0.122 0.000 1.547 105 M HN 0.308 nan 8.290 nan 0.000 0.455 106 R N 3.944 124.451 120.500 0.011 0.000 2.484 106 R HA 0.078 4.419 4.340 0.000 0.000 0.293 106 R C 0.462 176.765 176.300 0.006 0.000 1.023 106 R CA 0.240 56.335 56.100 -0.008 0.000 1.037 106 R CB 0.001 30.292 30.300 -0.016 0.000 0.951 106 R HN 0.948 nan 8.270 nan 0.000 0.418 107 I N 2.891 123.440 120.570 -0.035 0.000 2.480 107 I HA -0.098 4.072 4.170 0.000 0.000 0.251 107 I C 0.768 176.876 176.117 -0.015 0.000 1.124 107 I CA 0.558 61.841 61.300 -0.029 0.000 1.444 107 I CB 0.348 38.243 38.000 -0.176 0.000 1.098 107 I HN 0.543 nan 8.210 nan 0.000 0.428 108 C N 1.509 120.734 119.300 -0.125 0.000 2.316 108 C HA 0.398 4.858 4.460 0.000 0.000 0.324 108 C C 1.330 176.278 174.990 -0.069 0.000 1.226 108 C CA -0.609 58.316 59.018 -0.156 0.000 1.450 108 C CB -0.010 27.428 27.740 -0.503 0.000 2.123 108 C HN 0.360 nan 8.230 nan 0.000 0.454 109 R N 2.575 123.086 120.500 0.019 0.000 2.362 109 R HA 0.161 4.502 4.340 0.000 0.000 0.227 109 R C 0.814 177.167 176.300 0.088 0.000 0.905 109 R CA 0.140 56.268 56.100 0.047 0.000 1.067 109 R CB 0.415 30.747 30.300 0.054 0.000 1.078 109 R HN 0.795 nan 8.270 nan 0.000 0.516 110 S N -0.851 114.938 115.700 0.149 0.000 2.681 110 S HA 0.254 4.725 4.470 0.000 0.000 0.299 110 S C 0.186 174.931 174.600 0.243 0.000 1.113 110 S CA -0.969 57.351 58.200 0.200 0.000 1.013 110 S CB 1.946 65.306 63.200 0.267 0.000 1.076 110 S HN -0.152 nan 8.310 nan 0.000 0.534 111 D N 1.124 121.619 120.400 0.159 0.000 2.097 111 D HA 0.272 4.912 4.640 0.000 0.000 0.197 111 D C 0.859 177.235 176.300 0.125 0.000 0.984 111 D CA 1.865 55.927 54.000 0.103 0.000 0.826 111 D CB -0.273 40.527 40.800 -0.000 0.000 0.973 111 D HN 0.819 nan 8.370 nan 0.000 0.460 112 A N -1.746 121.101 122.820 0.046 0.000 2.536 112 A HA 0.702 5.022 4.320 0.000 0.000 0.293 112 A C -0.083 177.111 177.584 -0.650 0.000 1.119 112 A CA 0.009 51.865 52.037 -0.302 0.000 0.654 112 A CB 1.346 20.206 19.000 -0.234 0.000 1.291 112 A HN 0.403 nan 8.150 nan 0.000 0.439 113 G N -0.311 107.818 108.800 -1.118 0.000 2.302 113 G HA2 0.301 4.261 3.960 0.000 0.000 0.264 113 G HA3 0.301 4.261 3.960 0.000 0.000 0.264 113 G C -1.507 172.953 174.900 -0.733 0.000 1.335 113 G CA -0.107 44.559 45.100 -0.724 0.000 0.982 113 G HN 1.112 nan 8.290 nan 0.000 0.473 114 N N 0.357 118.936 118.700 -0.202 0.000 2.314 114 N HA 0.707 5.447 4.740 0.000 0.000 0.304 114 N C -0.567 175.082 175.510 0.232 0.000 1.073 114 N CA 0.245 53.312 53.050 0.029 0.000 0.822 114 N CB 1.976 40.466 38.487 0.005 0.000 1.280 114 N HN 1.328 nan 8.380 nan 0.000 0.489 115 A N 2.364 125.313 122.820 0.215 0.000 2.486 115 A HA 0.408 4.728 4.320 0.000 0.000 0.300 115 A C 0.165 177.681 177.584 -0.113 0.000 1.048 115 A CA -0.593 51.434 52.037 -0.017 0.000 0.696 115 A CB 1.467 20.234 19.000 -0.388 0.000 1.278 115 A HN 0.680 nan 8.150 nan 0.000 0.405 116 K N 0.380 120.699 120.400 -0.135 0.000 2.242 116 K HA 0.415 4.735 4.320 0.000 0.000 0.200 116 K C 0.756 177.267 176.600 -0.149 0.000 1.050 116 K CA 1.441 57.670 56.287 -0.096 0.000 0.981 116 K CB 0.265 32.735 32.500 -0.051 0.000 0.795 116 K HN 0.947 nan 8.250 nan 0.000 0.477 117 A N 0.471 123.132 122.820 -0.264 0.000 2.588 117 A HA 0.743 5.063 4.320 0.000 0.000 0.290 117 A C -1.644 175.660 177.584 -0.466 0.000 1.136 117 A CA -0.728 51.169 52.037 -0.234 0.000 0.681 117 A CB 0.832 19.800 19.000 -0.054 0.000 1.282 117 A HN 0.053 nan 8.150 nan 0.000 0.421 118 F N 0.561 120.584 119.950 0.121 0.000 2.507 118 F HA 0.558 5.086 4.527 0.001 0.000 0.328 118 F C 0.151 176.094 175.800 0.237 0.000 1.136 118 F CA -0.218 57.858 58.000 0.126 0.000 0.930 118 F CB 2.884 41.945 39.000 0.102 0.000 1.166 118 F HN 0.406 nan 8.300 nan 0.000 0.436 119 T N 1.893 116.657 114.554 0.350 0.000 2.792 119 T HA 0.182 4.533 4.350 0.000 0.000 0.280 119 T C -0.717 174.173 174.700 0.316 0.000 0.990 119 T CA -0.548 61.743 62.100 0.318 0.000 0.960 119 T CB 1.313 70.296 68.868 0.191 0.000 0.939 119 T HN 0.739 nan 8.240 nan 0.000 0.439 120 C N 4.081 123.616 119.300 0.392 0.000 2.648 120 C HA 0.242 4.703 4.460 0.000 0.000 0.415 120 C C 2.111 177.247 174.990 0.244 0.000 1.366 120 C CA 0.067 59.279 59.018 0.323 0.000 1.756 120 C CB -1.066 26.917 27.740 0.405 0.000 2.549 120 C HN 1.060 nan 8.230 nan 0.000 0.597 121 S N 4.153 119.963 115.700 0.184 0.000 2.561 121 S HA -0.099 4.371 4.470 0.000 0.000 0.225 121 S C 1.380 176.075 174.600 0.158 0.000 0.977 121 S CA 0.675 58.961 58.200 0.143 0.000 0.926 121 S CB -0.419 62.837 63.200 0.094 0.000 0.769 121 S HN 0.955 nan 8.310 nan 0.000 0.533 122 Y N 1.351 121.636 120.300 -0.024 0.000 2.177 122 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 122 Y C 1.758 177.442 175.900 -0.359 0.000 1.117 122 Y CA 1.108 59.081 58.100 -0.212 0.000 1.114 122 Y CB 0.302 38.630 38.460 -0.220 0.000 1.017 122 Y HN 0.408 nan 8.280 nan 0.000 0.505 123 H N -1.526 117.613 119.070 0.115 0.000 3.078 123 H HA 0.279 4.836 4.556 0.001 0.000 0.263 123 H C 0.948 176.391 175.328 0.193 0.000 1.177 123 H CA 0.415 56.490 56.048 0.044 0.000 1.128 123 H CB 1.161 30.854 29.762 -0.115 0.000 1.623 123 H HN 0.466 nan 8.280 nan 0.000 0.592 124 G N 0.456 109.435 108.800 0.298 0.000 2.147 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 124 G C -0.489 174.617 174.900 0.342 0.000 1.005 124 G CA -0.254 45.011 45.100 0.275 0.000 0.713 124 G HN 0.227 nan 8.290 nan 0.000 0.515 125 W N 0.901 122.258 121.300 0.095 0.000 2.469 125 W HA 0.593 5.253 4.660 0.000 0.000 0.321 125 W C 0.666 177.147 176.519 -0.063 0.000 1.415 125 W CA -0.243 57.090 57.345 -0.019 0.000 1.308 125 W CB 0.098 29.571 29.460 0.022 0.000 1.368 125 W HN 0.642 nan 8.180 nan 0.000 0.546 126 A N 5.220 128.007 122.820 -0.055 0.000 2.306 126 A HA 0.744 5.064 4.320 0.000 0.000 0.314 126 A C -1.578 175.850 177.584 -0.259 0.000 1.164 126 A CA -0.357 51.661 52.037 -0.032 0.000 0.822 126 A CB 0.481 19.469 19.000 -0.020 0.000 1.130 126 A HN 0.511 nan 8.150 nan 0.000 0.496 127 Y N 0.567 120.941 120.300 0.125 0.000 2.536 127 Y HA 0.439 4.990 4.550 0.000 0.000 0.347 127 Y C 0.183 176.142 175.900 0.099 0.000 1.000 127 Y CA -1.008 57.150 58.100 0.097 0.000 1.051 127 Y CB 1.704 40.226 38.460 0.103 0.000 1.259 127 Y HN 0.850 nan 8.280 nan 0.000 0.468 128 D N 0.596 121.118 120.400 0.202 0.000 2.451 128 D HA 0.119 4.759 4.640 0.000 0.000 0.259 128 D C 1.061 177.511 176.300 0.250 0.000 1.201 128 D CA -0.539 53.551 54.000 0.149 0.000 1.028 128 D CB 0.555 41.402 40.800 0.078 0.000 1.095 128 D HN 0.616 nan 8.370 nan 0.000 0.539 129 I N -3.730 116.966 120.570 0.210 0.000 2.916 129 I HA 0.055 4.225 4.170 0.000 0.000 0.267 129 I C 1.563 177.893 176.117 0.355 0.000 1.263 129 I CA 0.937 62.455 61.300 0.363 0.000 1.471 129 I CB -0.371 37.770 38.000 0.234 0.000 1.089 129 I HN 0.311 nan 8.210 nan 0.000 0.468 130 A N 1.346 124.280 122.820 0.190 0.000 2.251 130 A HA 0.454 4.774 4.320 0.000 0.000 0.209 130 A C 1.877 179.430 177.584 -0.053 0.000 1.187 130 A CA 0.464 52.575 52.037 0.124 0.000 0.823 130 A CB -0.811 18.238 19.000 0.082 0.000 0.846 130 A HN 0.849 nan 8.150 nan 0.000 0.486 131 G N -0.344 108.281 108.800 -0.292 0.000 2.176 131 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 131 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 131 G C 0.095 174.821 174.900 -0.290 0.000 1.024 131 G CA 0.677 45.196 45.100 -0.968 0.000 0.755 131 G HN 0.765 nan 8.290 nan 0.000 0.507 132 K N -0.271 120.117 120.400 -0.019 0.000 2.138 132 K HA 0.665 4.986 4.320 0.000 0.000 0.263 132 K C 0.190 176.855 176.600 0.108 0.000 0.965 132 K CA -1.176 55.145 56.287 0.058 0.000 0.868 132 K CB 0.767 33.277 32.500 0.017 0.000 1.083 132 K HN 0.135 nan 8.250 nan 0.000 0.443 133 L N 6.522 127.768 121.223 0.038 0.000 2.385 133 L HA 0.092 4.432 4.340 0.000 0.000 0.281 133 L C 0.388 177.134 176.870 -0.207 0.000 1.106 133 L CA 0.354 55.060 54.840 -0.222 0.000 0.856 133 L CB 1.066 43.017 42.059 -0.180 0.000 1.186 133 L HN 0.659 nan 8.230 nan 0.000 0.453 134 V N 1.668 121.445 119.914 -0.229 0.000 3.379 134 V HA 0.382 4.503 4.120 0.000 0.000 0.249 134 V C 0.595 176.577 176.094 -0.186 0.000 1.184 134 V CA 0.046 62.253 62.300 -0.156 0.000 1.106 134 V CB -0.169 31.603 31.823 -0.086 0.000 0.826 134 V HN 0.817 nan 8.190 nan 0.000 0.465 135 N N -0.029 118.522 118.700 -0.248 0.000 2.336 135 N HA 0.492 5.233 4.740 0.000 0.000 0.290 135 N C -1.984 173.301 175.510 -0.374 0.000 1.058 135 N CA -0.156 52.747 53.050 -0.246 0.000 0.865 135 N CB 3.023 41.414 38.487 -0.161 0.000 1.581 135 N HN 0.094 nan 8.380 nan 0.000 0.480 136 V N 4.433 124.097 119.914 -0.416 0.000 2.376 136 V HA 0.382 4.502 4.120 0.000 0.000 0.287 136 V C -2.178 173.737 176.094 -0.299 0.000 1.015 136 V CA -1.611 60.327 62.300 -0.602 0.000 0.834 136 V CB 1.483 32.776 31.823 -0.884 0.000 1.001 136 V HN 0.600 nan 8.190 nan 0.000 0.428 137 P HA 0.196 nan 4.420 nan 0.000 0.266 137 P C 0.093 177.363 177.300 -0.050 0.000 1.195 137 P CA 0.181 63.178 63.100 -0.173 0.000 0.768 137 P CB 0.013 31.681 31.700 -0.053 0.000 0.838 138 F N -0.861 119.048 119.950 -0.068 0.000 3.090 138 F HA -0.249 4.279 4.527 0.001 0.000 0.282 138 F C 1.605 177.343 175.800 -0.104 0.000 0.923 138 F CA 0.871 58.829 58.000 -0.071 0.000 0.977 138 F CB -1.928 37.039 39.000 -0.056 0.000 0.954 138 F HN 0.436 nan 8.300 nan 0.000 0.695 139 E N 1.118 121.301 120.200 -0.028 0.000 2.072 139 E HA -0.216 4.135 4.350 0.000 0.000 0.191 139 E C 2.436 179.022 176.600 -0.023 0.000 0.985 139 E CA 1.671 58.032 56.400 -0.066 0.000 0.801 139 E CB 0.029 29.679 29.700 -0.084 0.000 0.750 139 E HN 0.607 nan 8.360 nan 0.000 0.452 140 K N 0.757 121.152 120.400 -0.008 0.000 2.209 140 K HA -0.155 4.165 4.320 0.000 0.000 0.204 140 K C 1.694 178.304 176.600 0.016 0.000 1.048 140 K CA 1.753 58.041 56.287 0.002 0.000 0.940 140 K CB -0.547 31.951 32.500 -0.003 0.000 0.729 140 K HN 0.141 nan 8.250 nan 0.000 0.451 141 E N -0.842 119.383 120.200 0.042 0.000 2.442 141 E HA 0.365 4.716 4.350 0.000 0.000 0.195 141 E C 0.468 177.067 176.600 -0.003 0.000 1.030 141 E CA 0.650 57.073 56.400 0.037 0.000 0.869 141 E CB 0.717 30.470 29.700 0.088 0.000 0.857 141 E HN 0.673 nan 8.360 nan 0.000 0.505 154 D N 5.489 125.586 120.400 -0.504 0.000 2.593 154 D HA 0.361 5.002 4.640 0.000 0.000 0.251 154 D C 0.436 176.394 176.300 -0.570 0.000 1.140 154 D CA -0.427 53.310 54.000 -0.438 0.000 0.855 154 D CB 1.906 42.614 40.800 -0.153 0.000 1.267 154 D HN 0.626 nan 8.370 nan 0.000 0.532 155 K N 2.058 122.096 120.400 -0.602 0.000 2.152 155 K HA -0.114 4.206 4.320 0.000 0.000 0.206 155 K C 1.555 178.059 176.600 -0.161 0.000 1.048 155 K CA 1.215 57.257 56.287 -0.408 0.000 0.933 155 K CB 0.041 32.358 32.500 -0.304 0.000 0.721 155 K HN 0.459 nan 8.250 nan 0.000 0.447 156 A N 1.182 123.917 122.820 -0.141 0.000 2.209 156 A HA -0.122 4.198 4.320 0.000 0.000 0.212 156 A C 1.372 178.909 177.584 -0.079 0.000 1.158 156 A CA 1.070 53.057 52.037 -0.083 0.000 0.742 156 A CB -0.113 18.841 19.000 -0.077 0.000 0.790 156 A HN 0.285 nan 8.150 nan 0.000 0.472 157 E N -2.695 117.442 120.200 -0.105 0.000 2.498 157 E HA 0.028 4.378 4.350 0.000 0.000 0.203 157 E C -0.202 176.162 176.600 -0.393 0.000 1.013 157 E CA -0.143 56.117 56.400 -0.232 0.000 0.927 157 E CB 0.169 29.703 29.700 -0.275 0.000 1.012 157 E HN 0.844 nan 8.360 nan 0.000 0.482 158 W N 0.840 122.133 121.300 -0.011 0.000 2.506 158 W HA 0.319 4.979 4.660 0.000 0.000 0.394 158 W C 0.667 177.337 176.519 0.253 0.000 0.920 158 W CA -0.581 56.852 57.345 0.147 0.000 2.221 158 W CB 1.018 30.622 29.460 0.240 0.000 1.197 158 W HN -0.088 nan 8.180 nan 0.000 0.627 159 G N 1.726 110.700 108.800 0.290 0.000 2.504 159 G HA2 0.479 4.439 3.960 0.000 0.000 0.288 159 G HA3 0.479 4.439 3.960 0.000 0.000 0.288 159 G C -2.243 172.777 174.900 0.200 0.000 1.182 159 G CA -1.151 44.138 45.100 0.315 0.000 0.894 159 G HN -0.289 nan 8.290 nan 0.000 0.521 160 P HA 0.050 nan 4.420 nan 0.000 0.267 160 P C 0.046 177.421 177.300 0.126 0.000 1.200 160 P CA -0.547 62.615 63.100 0.104 0.000 0.772 160 P CB 0.912 32.659 31.700 0.080 0.000 0.855 161 L N 2.876 124.170 121.223 0.119 0.000 2.578 161 L HA -0.050 4.290 4.340 0.000 0.000 0.279 161 L C 0.529 177.594 176.870 0.325 0.000 1.227 161 L CA 1.044 55.966 54.840 0.137 0.000 0.900 161 L CB -0.291 41.756 42.059 -0.020 0.000 1.144 161 L HN 0.290 nan 8.230 nan 0.000 0.496 162 Q N 4.100 124.069 119.800 0.281 0.000 2.241 162 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 162 Q C -0.496 175.682 176.000 0.296 0.000 0.917 162 Q CA -0.374 55.597 55.803 0.281 0.000 0.919 162 Q CB 1.721 30.561 28.738 0.170 0.000 1.237 162 Q HN 0.820 nan 8.270 nan 0.000 0.434 163 A N 3.018 125.914 122.820 0.126 0.000 2.295 163 A HA 0.537 4.858 4.320 0.000 0.000 0.318 163 A C -0.185 177.356 177.584 -0.073 0.000 1.134 163 A CA -0.643 51.318 52.037 -0.126 0.000 0.827 163 A CB 0.696 19.294 19.000 -0.671 0.000 1.136 163 A HN 0.685 nan 8.150 nan 0.000 0.493 164 R N 0.236 120.668 120.500 -0.113 0.000 2.489 164 R HA 0.382 4.722 4.340 0.000 0.000 0.287 164 R C -1.049 175.290 176.300 0.065 0.000 1.053 164 R CA -0.006 56.081 56.100 -0.021 0.000 1.036 164 R CB 0.474 30.731 30.300 -0.072 0.000 0.966 164 R HN 0.408 nan 8.270 nan 0.000 0.432 165 V N 1.949 121.964 119.914 0.168 0.000 2.444 165 V HA 0.658 4.778 4.120 0.000 0.000 0.294 165 V C -0.240 175.990 176.094 0.227 0.000 1.022 165 V CA -0.868 61.556 62.300 0.207 0.000 0.850 165 V CB 1.545 33.429 31.823 0.101 0.000 0.992 165 V HN 0.909 nan 8.190 nan 0.000 0.426 166 A N 2.819 125.784 122.820 0.242 0.000 2.393 166 A HA 0.835 5.155 4.320 0.000 0.000 0.306 166 A C -0.395 177.210 177.584 0.034 0.000 1.050 166 A CA -0.566 51.484 52.037 0.022 0.000 0.724 166 A CB 2.092 20.911 19.000 -0.301 0.000 1.248 166 A HN 0.663 nan 8.150 nan 0.000 0.424 167 T N 0.731 115.298 114.554 0.022 0.000 2.859 167 T HA 0.589 4.940 4.350 0.000 0.000 0.281 167 T C -1.645 173.106 174.700 0.085 0.000 1.005 167 T CA -0.103 62.028 62.100 0.052 0.000 1.025 167 T CB 0.453 69.316 68.868 -0.008 0.000 0.977 167 T HN 0.645 nan 8.240 nan 0.000 0.458 168 Y N 4.550 124.854 120.300 0.007 0.000 2.333 168 Y HA 0.328 4.878 4.550 0.001 0.000 0.324 168 Y C 0.121 176.008 175.900 -0.023 0.000 1.033 168 Y CA -0.866 57.221 58.100 -0.022 0.000 1.224 168 Y CB 0.582 39.017 38.460 -0.041 0.000 1.120 168 Y HN 0.710 nan 8.280 nan 0.000 0.457 169 K N 4.484 124.619 120.400 -0.442 0.000 3.077 169 K HA -0.241 4.080 4.320 0.000 0.000 0.264 169 K C 0.916 177.398 176.600 -0.196 0.000 1.008 169 K CA 1.217 57.302 56.287 -0.336 0.000 0.740 169 K CB -1.694 30.574 32.500 -0.387 0.000 1.273 169 K HN 1.395 nan 8.250 nan 0.000 0.477 170 G N -0.744 107.907 108.800 -0.249 0.000 2.358 170 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 170 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 170 G C 0.216 174.724 174.900 -0.653 0.000 1.073 170 G CA 0.061 44.840 45.100 -0.535 0.000 0.635 170 G HN 0.216 nan 8.290 nan 0.000 0.509 171 L N 1.865 122.917 121.223 -0.284 0.000 2.410 171 L HA 0.465 4.805 4.340 0.000 0.000 0.273 171 L C 0.460 177.286 176.870 -0.073 0.000 1.152 171 L CA -0.467 54.294 54.840 -0.132 0.000 0.855 171 L CB 1.352 43.439 42.059 0.047 0.000 1.129 171 L HN 0.062 nan 8.230 nan 0.000 0.463 172 V N 4.147 123.967 119.914 -0.157 0.000 2.350 172 V HA 0.353 4.474 4.120 0.000 0.000 0.276 172 V C -0.189 175.799 176.094 -0.177 0.000 1.028 172 V CA -0.381 61.873 62.300 -0.077 0.000 0.860 172 V CB 0.854 32.648 31.823 -0.048 0.000 0.990 172 V HN 0.361 nan 8.190 nan 0.000 0.453 173 F N 2.590 122.586 119.950 0.077 0.000 2.470 173 F HA 0.852 5.380 4.527 0.001 0.000 0.329 173 F C 0.490 176.477 175.800 0.312 0.000 1.072 173 F CA -0.414 57.694 58.000 0.179 0.000 0.989 173 F CB 1.992 41.085 39.000 0.155 0.000 1.193 173 F HN 0.578 nan 8.300 nan 0.000 0.481 174 A N 2.235 125.308 122.820 0.421 0.000 2.469 174 A HA 0.746 5.066 4.320 0.000 0.000 0.299 174 A C -1.484 175.893 177.584 -0.347 0.000 1.098 174 A CA -0.624 51.449 52.037 0.060 0.000 0.737 174 A CB 1.888 20.771 19.000 -0.196 0.000 1.312 174 A HN 0.670 nan 8.150 nan 0.000 0.414 175 N N 0.208 118.455 118.700 -0.754 0.000 2.406 175 N HA 0.192 4.932 4.740 0.000 0.000 0.283 175 N C -0.491 174.665 175.510 -0.591 0.000 1.074 175 N CA -0.458 52.040 53.050 -0.920 0.000 0.916 175 N CB 1.145 38.566 38.487 -1.777 0.000 1.639 175 N HN 0.708 nan 8.380 nan 0.000 0.485 176 W N 0.417 121.583 121.300 -0.225 0.000 2.453 176 W HA 0.092 4.752 4.660 0.001 0.000 0.289 176 W C 0.779 177.234 176.519 -0.107 0.000 1.215 176 W CA -0.116 57.156 57.345 -0.122 0.000 1.297 176 W CB 0.183 29.606 29.460 -0.062 0.000 1.113 176 W HN 0.427 nan 8.180 nan 0.000 0.551 177 D N 0.780 121.240 120.400 0.100 0.000 2.339 177 D HA 0.006 4.646 4.640 0.000 0.000 0.256 177 D C 1.339 177.639 176.300 0.000 0.000 1.214 177 D CA 0.085 54.152 54.000 0.111 0.000 0.877 177 D CB 1.708 42.665 40.800 0.262 0.000 1.111 177 D HN 0.032 nan 8.370 nan 0.000 0.478 178 V N 1.815 121.751 119.914 0.038 0.000 2.970 178 V HA -0.106 4.014 4.120 0.000 0.000 0.260 178 V C 1.472 177.554 176.094 -0.020 0.000 1.100 178 V CA 1.122 63.426 62.300 0.008 0.000 1.122 178 V CB -0.530 31.312 31.823 0.032 0.000 0.721 178 V HN 0.468 nan 8.190 nan 0.000 0.483 179 Q N 0.658 120.454 119.800 -0.007 0.000 2.319 179 Q HA 0.485 4.826 4.340 0.000 0.000 0.202 179 Q C 1.121 176.878 176.000 -0.404 0.000 0.896 179 Q CA 0.366 56.139 55.803 -0.050 0.000 0.942 179 Q CB 0.536 29.358 28.738 0.141 0.000 1.083 179 Q HN 0.763 nan 8.270 nan 0.000 0.510 180 A N 2.957 125.422 122.820 -0.591 0.000 2.407 180 A HA 0.285 4.606 4.320 0.000 0.000 0.248 180 A C -2.119 175.097 177.584 -0.613 0.000 1.082 180 A CA -1.145 50.182 52.037 -1.183 0.000 0.785 180 A CB -0.196 18.417 19.000 -0.645 0.000 1.020 180 A HN 0.010 nan 8.150 nan 0.000 0.489 181 P HA 0.056 nan 4.420 nan 0.000 0.267 181 P C -0.466 176.906 177.300 0.122 0.000 1.200 181 P CA -0.200 62.782 63.100 -0.197 0.000 0.772 181 P CB 0.380 31.954 31.700 -0.210 0.000 0.855 182 D N 2.126 122.570 120.400 0.072 0.000 2.390 182 D HA -0.100 4.540 4.640 0.000 0.000 0.236 182 D C 1.265 177.490 176.300 -0.125 0.000 1.189 182 D CA -0.434 53.609 54.000 0.071 0.000 0.887 182 D CB 0.669 41.456 40.800 -0.021 0.000 1.198 182 D HN 0.111 nan 8.370 nan 0.000 0.444 183 L N 0.519 121.373 121.223 -0.615 0.000 2.042 183 L HA -0.213 4.127 4.340 0.000 0.000 0.210 183 L C 2.214 178.805 176.870 -0.465 0.000 1.076 183 L CA 1.752 55.960 54.840 -1.053 0.000 0.749 183 L CB -0.693 40.558 42.059 -1.347 0.000 0.893 183 L HN 0.373 nan 8.230 nan 0.000 0.432 184 E N -0.765 119.265 120.200 -0.282 0.000 2.085 184 E HA -0.187 4.163 4.350 0.000 0.000 0.194 184 E C 2.009 178.549 176.600 -0.101 0.000 0.994 184 E CA 1.963 58.266 56.400 -0.163 0.000 0.801 184 E CB -0.555 29.102 29.700 -0.071 0.000 0.743 184 E HN 0.581 nan 8.360 nan 0.000 0.453 185 T N 0.568 115.080 114.554 -0.070 0.000 2.857 185 T HA -0.144 4.206 4.350 0.000 0.000 0.266 185 T C 1.773 176.495 174.700 0.036 0.000 1.048 185 T CA 0.971 63.043 62.100 -0.048 0.000 1.139 185 T CB -0.501 68.310 68.868 -0.095 0.000 0.874 185 T HN 0.223 nan 8.240 nan 0.000 0.455 186 Y N 1.861 122.148 120.300 -0.021 0.000 2.165 186 Y HA -0.081 4.469 4.550 0.000 0.000 0.286 186 Y C 1.932 177.994 175.900 0.270 0.000 1.155 186 Y CA 1.218 59.470 58.100 0.253 0.000 1.164 186 Y CB -0.376 38.214 38.460 0.217 0.000 0.978 186 Y HN 0.117 nan 8.280 nan 0.000 0.513 187 L N -0.903 120.364 121.223 0.074 0.000 2.179 187 L HA 0.083 4.424 4.340 0.000 0.000 0.208 187 L C 2.111 178.963 176.870 -0.031 0.000 1.096 187 L CA 0.479 55.204 54.840 -0.192 0.000 0.779 187 L CB -1.295 40.513 42.059 -0.418 0.000 0.922 187 L HN 0.486 nan 8.230 nan 0.000 0.443 188 G N 1.922 110.746 108.800 0.039 0.000 2.672 188 G HA2 -0.453 3.508 3.960 0.000 0.000 0.324 188 G HA3 -0.453 3.508 3.960 0.000 0.000 0.324 188 G C 0.587 175.556 174.900 0.115 0.000 1.286 188 G CA 0.676 45.837 45.100 0.101 0.000 1.004 188 G HN 0.550 nan 8.290 nan 0.000 0.548 189 D N 1.512 122.041 120.400 0.215 0.000 2.336 189 D HA 0.405 5.046 4.640 0.000 0.000 0.229 189 D C 1.967 178.451 176.300 0.306 0.000 1.061 189 D CA 1.414 55.559 54.000 0.243 0.000 0.875 189 D CB -0.370 40.615 40.800 0.308 0.000 0.904 189 D HN 0.884 nan 8.370 nan 0.000 0.525 190 A N 0.540 123.562 122.820 0.336 0.000 2.132 190 A HA 0.052 4.373 4.320 0.000 0.000 0.213 190 A C 2.229 179.897 177.584 0.139 0.000 1.154 190 A CA 0.005 52.249 52.037 0.346 0.000 0.753 190 A CB -0.322 18.907 19.000 0.382 0.000 0.826 190 A HN 0.075 nan 8.150 nan 0.000 0.469 191 R N 0.130 120.642 120.500 0.019 0.000 2.096 191 R HA -0.151 4.189 4.340 0.000 0.000 0.240 191 R C -0.780 175.532 176.300 0.019 0.000 1.139 191 R CA 2.072 58.159 56.100 -0.022 0.000 0.952 191 R CB -1.527 28.759 30.300 -0.024 0.000 0.854 191 R HN 0.362 nan 8.270 nan 0.000 0.436 192 P HA -0.182 nan 4.420 nan 0.000 0.216 192 P C 0.607 177.692 177.300 -0.359 0.000 1.150 192 P CA 1.480 64.401 63.100 -0.299 0.000 0.843 192 P CB -0.079 31.291 31.700 -0.550 0.000 0.787 193 Y N -1.849 118.342 120.300 -0.180 0.000 2.395 193 Y HA -0.009 4.542 4.550 0.000 0.000 0.293 193 Y C 2.434 178.369 175.900 0.059 0.000 1.123 193 Y CA 0.751 58.756 58.100 -0.158 0.000 1.227 193 Y CB -0.909 37.401 38.460 -0.252 0.000 1.012 193 Y HN -0.113 nan 8.280 nan 0.000 0.552 194 M N -0.492 119.266 119.600 0.264 0.000 2.254 194 M HA -0.159 4.321 4.480 0.000 0.000 0.265 194 M C 1.095 177.496 176.300 0.167 0.000 1.066 194 M CA 1.325 56.800 55.300 0.292 0.000 1.123 194 M CB -0.169 32.591 32.600 0.266 0.000 1.388 194 M HN 0.074 nan 8.290 nan 0.000 0.425 195 D N 0.297 120.772 120.400 0.125 0.000 2.264 195 D HA -0.090 4.550 4.640 0.000 0.000 0.208 195 D C 2.060 178.370 176.300 0.018 0.000 0.966 195 D CA 0.962 55.002 54.000 0.066 0.000 0.864 195 D CB -0.229 40.598 40.800 0.046 0.000 0.933 195 D HN 0.141 nan 8.370 nan 0.000 0.499 196 V N 0.697 120.622 119.914 0.019 0.000 2.469 196 V HA -0.219 3.901 4.120 0.000 0.000 0.251 196 V C 2.233 178.407 176.094 0.134 0.000 1.064 196 V CA 1.402 63.724 62.300 0.037 0.000 1.066 196 V CB -0.322 31.543 31.823 0.069 0.000 0.667 196 V HN 0.271 nan 8.190 nan 0.000 0.461 197 M N -1.432 118.258 119.600 0.150 0.000 2.552 197 M HA 0.149 4.629 4.480 0.000 0.000 0.264 197 M C 1.699 178.037 176.300 0.063 0.000 1.159 197 M CA 1.328 56.720 55.300 0.154 0.000 1.176 197 M CB 0.356 33.022 32.600 0.109 0.000 1.327 197 M HN 0.234 nan 8.290 nan 0.000 0.481 198 L N -0.961 120.278 121.223 0.028 0.000 2.556 198 L HA 0.144 4.484 4.340 0.000 0.000 0.226 198 L C 0.165 177.022 176.870 -0.021 0.000 1.089 198 L CA 0.218 55.060 54.840 0.003 0.000 0.864 198 L CB 0.264 42.325 42.059 0.003 0.000 1.067 198 L HN 0.117 nan 8.230 nan 0.000 0.477 199 D N -0.498 119.889 120.400 -0.022 0.000 2.957 199 D HA 0.153 4.793 4.640 0.000 0.000 0.352 199 D C 1.322 177.591 176.300 -0.052 0.000 1.352 199 D CA 0.019 53.992 54.000 -0.044 0.000 0.831 199 D CB 0.428 41.205 40.800 -0.038 0.000 1.147 199 D HN -0.051 nan 8.370 nan 0.000 0.467 200 R N -0.864 119.602 120.500 -0.056 0.000 2.112 200 R HA 0.143 4.483 4.340 0.000 0.000 0.216 200 R C 0.710 176.965 176.300 -0.076 0.000 1.080 200 R CA 0.763 56.808 56.100 -0.093 0.000 0.996 200 R CB 0.294 30.528 30.300 -0.110 0.000 0.902 200 R HN 0.231 nan 8.270 nan 0.000 0.449 201 T N -2.059 112.469 114.554 -0.044 0.000 2.907 201 T HA 0.299 4.649 4.350 0.000 0.000 0.292 201 T C -2.278 172.401 174.700 -0.036 0.000 1.043 201 T CA -2.048 60.031 62.100 -0.034 0.000 1.003 201 T CB 2.472 71.336 68.868 -0.005 0.000 1.084 201 T HN -0.204 nan 8.240 nan 0.000 0.483 202 P HA 0.036 nan 4.420 nan 0.000 0.226 202 P C 1.420 178.700 177.300 -0.033 0.000 1.153 202 P CA 0.626 63.701 63.100 -0.042 0.000 0.777 202 P CB -0.285 31.392 31.700 -0.040 0.000 0.794 203 A N -0.108 122.700 122.820 -0.020 0.000 2.121 203 A HA 0.310 4.631 4.320 0.000 0.000 0.218 203 A C 1.328 178.906 177.584 -0.010 0.000 1.154 203 A CA 1.117 53.147 52.037 -0.012 0.000 0.679 203 A CB -1.387 17.612 19.000 -0.000 0.000 0.795 203 A HN 0.409 nan 8.150 nan 0.000 0.458 204 G N -1.526 107.266 108.800 -0.014 0.000 2.782 204 G HA2 0.005 3.965 3.960 0.000 0.000 0.228 204 G HA3 0.005 3.965 3.960 0.000 0.000 0.228 204 G C 0.044 174.956 174.900 0.020 0.000 1.372 204 G CA -0.073 45.024 45.100 -0.005 0.000 0.862 204 G HN 1.429 nan 8.290 nan 0.000 0.547 205 T N -2.698 111.893 114.554 0.061 0.000 2.928 205 T HA 0.709 5.059 4.350 0.000 0.000 0.284 205 T C -0.027 174.694 174.700 0.035 0.000 1.008 205 T CA -0.124 62.013 62.100 0.062 0.000 1.057 205 T CB 2.188 71.121 68.868 0.108 0.000 1.018 205 T HN 1.883 nan 8.240 nan 0.000 0.493 206 V N 0.624 120.452 119.914 -0.142 0.000 2.823 206 V HA 0.753 4.874 4.120 0.000 0.000 0.312 206 V C -0.284 175.529 176.094 -0.469 0.000 1.072 206 V CA -1.007 61.094 62.300 -0.331 0.000 0.937 206 V CB 1.652 33.377 31.823 -0.162 0.000 1.013 206 V HN 1.379 nan 8.190 nan 0.000 0.430 207 A N 6.454 128.848 122.820 -0.711 0.000 2.366 207 A HA 0.655 4.975 4.320 0.000 0.000 0.272 207 A C -0.058 177.395 177.584 -0.217 0.000 1.135 207 A CA -0.415 51.367 52.037 -0.425 0.000 0.804 207 A CB 0.073 18.680 19.000 -0.655 0.000 1.064 207 A HN 0.810 nan 8.150 nan 0.000 0.499 208 I N 2.169 122.705 120.570 -0.056 0.000 2.692 208 I HA 0.121 4.291 4.170 0.000 0.000 0.284 208 I C 1.489 177.619 176.117 0.022 0.000 1.159 208 I CA 0.219 61.517 61.300 -0.002 0.000 1.423 208 I CB 0.539 38.573 38.000 0.058 0.000 1.380 208 I HN 0.768 nan 8.210 nan 0.000 0.580 209 G N 3.949 112.755 108.800 0.010 0.000 2.414 209 G HA2 0.426 4.386 3.960 0.000 0.000 0.236 209 G HA3 0.426 4.386 3.960 0.000 0.000 0.236 209 G C 0.251 175.190 174.900 0.065 0.000 1.293 209 G CA 0.395 45.512 45.100 0.028 0.000 0.869 209 G HN 1.180 nan 8.290 nan 0.000 0.556 210 G N 0.303 109.146 108.800 0.071 0.000 3.067 210 G HA2 0.232 4.192 3.960 0.000 0.000 0.686 210 G HA3 0.232 4.192 3.960 0.000 0.000 0.686 210 G C -0.617 174.347 174.900 0.107 0.000 1.119 210 G CA -0.038 45.100 45.100 0.064 0.000 0.790 210 G HN 1.221 nan 8.290 nan 0.000 0.605 211 M N 2.222 121.848 119.600 0.043 0.000 2.142 211 M HA 0.526 5.007 4.480 0.000 0.000 0.299 211 M C 0.186 176.499 176.300 0.021 0.000 0.960 211 M CA -0.648 54.690 55.300 0.064 0.000 0.920 211 M CB 1.205 33.770 32.600 -0.059 0.000 1.541 211 M HN 0.638 nan 8.290 nan 0.000 0.429 212 Q N 3.855 123.743 119.800 0.146 0.000 2.327 212 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 212 Q C -1.100 174.988 176.000 0.147 0.000 0.952 212 Q CA 0.157 56.095 55.803 0.224 0.000 0.884 212 Q CB 1.091 30.104 28.738 0.457 0.000 1.224 212 Q HN 0.514 nan 8.270 nan 0.000 0.422 213 K N 2.509 123.002 120.400 0.156 0.000 2.541 213 K HA 0.475 4.796 4.320 0.000 0.000 0.250 213 K C -1.564 175.241 176.600 0.343 0.000 0.950 213 K CA -0.517 55.768 56.287 -0.003 0.000 0.805 213 K CB 1.279 33.551 32.500 -0.380 0.000 1.166 213 K HN 0.613 nan 8.250 nan 0.000 0.430 214 W N 0.254 121.643 121.300 0.149 0.000 3.042 214 W HA 0.674 5.334 4.660 0.000 0.000 0.342 214 W C -1.746 174.910 176.519 0.229 0.000 1.240 214 W CA -1.096 56.350 57.345 0.167 0.000 1.166 214 W CB 0.480 30.031 29.460 0.152 0.000 1.469 214 W HN 0.060 nan 8.180 nan 0.000 0.579 215 V N 2.901 123.041 119.914 0.377 0.000 2.417 215 V HA 0.502 4.622 4.120 0.000 0.000 0.291 215 V C -0.247 176.034 176.094 0.311 0.000 1.024 215 V CA -0.922 61.529 62.300 0.252 0.000 0.861 215 V CB 1.120 33.061 31.823 0.197 0.000 0.985 215 V HN 0.523 nan 8.190 nan 0.000 0.436 216 I N 6.481 127.209 120.570 0.264 0.000 2.418 216 I HA 0.373 4.543 4.170 0.000 0.000 0.287 216 I C -2.259 173.976 176.117 0.197 0.000 1.008 216 I CA -2.005 59.469 61.300 0.291 0.000 1.104 216 I CB 2.833 41.083 38.000 0.416 0.000 1.264 216 I HN 0.422 nan 8.210 nan 0.000 0.438 217 P HA 0.056 nan 4.420 nan 0.000 0.231 217 P C -0.469 176.889 177.300 0.097 0.000 1.756 217 P CA 0.004 63.168 63.100 0.107 0.000 0.990 217 P CB -0.465 31.286 31.700 0.086 0.000 1.973 218 C N -0.434 118.930 119.300 0.106 0.000 3.236 218 C HA 0.525 4.985 4.460 0.000 0.000 0.312 218 C C -0.097 174.956 174.990 0.105 0.000 1.374 218 C CA -1.246 57.823 59.018 0.086 0.000 1.455 218 C CB 1.266 29.037 27.740 0.051 0.000 1.834 218 C HN 0.296 nan 8.230 nan 0.000 0.460 219 N N 1.233 120.048 118.700 0.192 0.000 2.525 219 N HA 0.103 4.843 4.740 0.000 0.000 0.271 219 N C 1.134 176.607 175.510 -0.062 0.000 1.194 219 N CA 0.111 53.219 53.050 0.098 0.000 0.964 219 N CB 0.745 39.244 38.487 0.021 0.000 1.126 219 N HN 1.006 nan 8.380 nan 0.000 0.452 220 W N 4.324 125.572 121.300 -0.086 0.000 2.374 220 W HA -0.059 4.601 4.660 0.000 0.000 0.288 220 W C 0.876 177.170 176.519 -0.374 0.000 1.218 220 W CA 0.334 57.550 57.345 -0.216 0.000 1.245 220 W CB -0.502 28.967 29.460 0.015 0.000 1.126 220 W HN 0.514 nan 8.180 nan 0.000 0.545 221 K N 0.345 120.072 120.400 -1.122 0.000 2.147 221 K HA -0.118 4.202 4.320 0.000 0.000 0.205 221 K C 1.917 178.124 176.600 -0.656 0.000 1.049 221 K CA 1.725 57.350 56.287 -1.105 0.000 0.936 221 K CB -0.665 31.094 32.500 -1.236 0.000 0.722 221 K HN 0.091 nan 8.250 nan 0.000 0.446 222 F N 1.022 120.637 119.950 -0.558 0.000 2.102 222 F HA -0.250 4.278 4.527 0.000 0.000 0.298 222 F C 2.610 177.876 175.800 -0.890 0.000 1.105 222 F CA 1.148 58.740 58.000 -0.681 0.000 1.239 222 F CB -0.354 38.106 39.000 -0.900 0.000 0.991 222 F HN 0.049 nan 8.300 nan 0.000 0.474 223 A N -0.046 122.086 122.820 -1.147 0.000 1.898 223 A HA -0.023 4.297 4.320 0.000 0.000 0.216 223 A C 2.326 179.365 177.584 -0.909 0.000 1.181 223 A CA 1.489 52.584 52.037 -1.569 0.000 0.620 223 A CB -1.232 16.256 19.000 -2.520 0.000 0.819 223 A HN 0.314 nan 8.150 nan 0.000 0.442 224 A N -0.424 121.958 122.820 -0.730 0.000 1.902 224 A HA -0.187 4.133 4.320 0.000 0.000 0.217 224 A C 2.069 179.642 177.584 -0.019 0.000 1.181 224 A CA 1.742 53.674 52.037 -0.175 0.000 0.623 224 A CB -0.514 18.488 19.000 0.003 0.000 0.818 224 A HN 0.622 nan 8.150 nan 0.000 0.443 225 E N -0.508 119.604 120.200 -0.146 0.000 2.072 225 E HA -0.263 4.087 4.350 0.000 0.000 0.191 225 E C 2.214 178.841 176.600 0.046 0.000 0.985 225 E CA 1.342 57.694 56.400 -0.079 0.000 0.801 225 E CB -0.177 29.474 29.700 -0.083 0.000 0.750 225 E HN 0.779 nan 8.360 nan 0.000 0.452 226 Q N -0.617 119.236 119.800 0.088 0.000 2.096 226 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 226 Q C 1.705 177.715 176.000 0.017 0.000 0.982 226 Q CA 1.620 57.472 55.803 0.082 0.000 0.850 226 Q CB -0.099 28.763 28.738 0.207 0.000 0.901 226 Q HN 0.260 nan 8.270 nan 0.000 0.422 227 F N -1.006 118.990 119.950 0.078 0.000 2.615 227 F HA -0.028 4.499 4.527 0.000 0.000 0.297 227 F C 2.328 178.269 175.800 0.235 0.000 1.124 227 F CA 0.177 58.269 58.000 0.153 0.000 1.451 227 F CB -0.462 38.703 39.000 0.275 0.000 1.103 227 F HN 0.281 nan 8.300 nan 0.000 0.569 228 C N -1.475 118.004 119.300 0.297 0.000 2.500 228 C HA -0.013 4.448 4.460 0.000 0.000 0.279 228 C C 2.688 177.822 174.990 0.240 0.000 1.288 228 C CA 1.690 60.838 59.018 0.216 0.000 1.710 228 C CB -0.682 27.117 27.740 0.097 0.000 2.052 228 C HN 0.431 nan 8.230 nan 0.000 0.488 229 S N -1.839 113.958 115.700 0.163 0.000 2.733 229 S HA 0.158 4.628 4.470 0.000 0.000 0.270 229 S C -0.264 174.373 174.600 0.062 0.000 1.062 229 S CA -0.050 58.236 58.200 0.143 0.000 1.256 229 S CB -0.245 62.988 63.200 0.055 0.000 1.187 229 S HN 0.594 nan 8.310 nan 0.000 0.666 230 D N 1.869 122.194 120.400 -0.125 0.000 2.622 230 D HA 0.277 4.917 4.640 0.000 0.000 0.262 230 D C 0.634 176.925 176.300 -0.016 0.000 1.189 230 D CA -0.238 53.761 54.000 -0.002 0.000 0.985 230 D CB 0.690 41.523 40.800 0.055 0.000 0.994 230 D HN 0.274 nan 8.370 nan 0.000 0.513 231 M N 1.813 121.418 119.600 0.008 0.000 2.492 231 M HA 0.004 4.484 4.480 0.000 0.000 0.262 231 M C 1.329 177.860 176.300 0.386 0.000 1.090 231 M CA 0.885 56.244 55.300 0.099 0.000 1.110 231 M CB -0.282 32.297 32.600 -0.036 0.000 1.407 231 M HN 0.417 nan 8.290 nan 0.000 0.470 232 Y N 0.053 120.531 120.300 0.297 0.000 2.207 232 Y HA -0.381 4.170 4.550 0.001 0.000 0.287 232 Y C 2.639 178.578 175.900 0.065 0.000 1.156 232 Y CA 2.007 60.207 58.100 0.167 0.000 1.182 232 Y CB -0.233 38.296 38.460 0.114 0.000 0.979 232 Y HN 0.548 nan 8.280 nan 0.000 0.521 233 H N -0.860 118.221 119.070 0.019 0.000 2.357 233 H HA -0.086 4.470 4.556 0.000 0.000 0.301 233 H C 2.072 177.378 175.328 -0.037 0.000 1.082 233 H CA 1.365 57.351 56.048 -0.103 0.000 1.342 233 H CB -0.782 28.948 29.762 -0.055 0.000 1.389 233 H HN 0.402 nan 8.280 nan 0.000 0.511 234 A N 1.262 123.664 122.820 -0.697 0.000 1.897 234 A HA 0.043 4.363 4.320 0.000 0.000 0.215 234 A C 2.745 180.353 177.584 0.040 0.000 1.181 234 A CA 1.205 53.105 52.037 -0.227 0.000 0.620 234 A CB -1.168 17.783 19.000 -0.081 0.000 0.821 234 A HN 0.593 nan 8.150 nan 0.000 0.443 235 G N -1.220 107.657 108.800 0.129 0.000 2.848 235 G HA2 0.154 4.114 3.960 0.000 0.000 0.208 235 G HA3 0.154 4.114 3.960 0.000 0.000 0.208 235 G C 1.179 176.042 174.900 -0.062 0.000 1.152 235 G CA 1.699 46.911 45.100 0.187 0.000 0.789 235 G HN 0.648 nan 8.290 nan 0.000 0.531 236 T N -2.603 111.845 114.554 -0.178 0.000 3.422 236 T HA 0.144 4.494 4.350 0.000 0.000 0.192 236 T C 2.086 176.682 174.700 -0.175 0.000 0.857 236 T CA 1.532 63.487 62.100 -0.242 0.000 1.400 236 T CB 0.080 68.679 68.868 -0.449 0.000 1.864 236 T HN 0.103 nan 8.240 nan 0.000 0.415 237 T N -1.527 112.903 114.554 -0.205 0.000 2.964 237 T HA 0.183 4.534 4.350 0.000 0.000 0.249 237 T C 2.011 176.594 174.700 -0.196 0.000 1.000 237 T CA 0.672 62.669 62.100 -0.172 0.000 0.992 237 T CB -0.758 68.012 68.868 -0.163 0.000 1.087 237 T HN 0.345 nan 8.240 nan 0.000 0.489 238 T N 1.714 116.114 114.554 -0.257 0.000 2.720 238 T HA -0.109 4.241 4.350 0.000 0.000 0.268 238 T C 1.051 175.462 174.700 -0.482 0.000 1.037 238 T CA 1.378 63.243 62.100 -0.392 0.000 1.144 238 T CB -0.326 68.269 68.868 -0.455 0.000 0.864 238 T HN 0.508 nan 8.240 nan 0.000 0.444 239 H N -0.006 118.979 119.070 -0.141 0.000 2.512 239 H HA 0.390 4.946 4.556 0.001 0.000 0.276 239 H C 1.545 176.706 175.328 -0.279 0.000 1.126 239 H CA -0.266 55.633 56.048 -0.247 0.000 1.060 239 H CB -0.147 29.505 29.762 -0.183 0.000 1.646 239 H HN 0.280 nan 8.280 nan 0.000 0.571 240 L N 0.657 121.812 121.223 -0.113 0.000 2.187 240 L HA -0.188 4.152 4.340 0.000 0.000 0.213 240 L C 2.412 179.199 176.870 -0.138 0.000 1.100 240 L CA 1.662 56.439 54.840 -0.106 0.000 0.765 240 L CB -0.242 41.761 42.059 -0.093 0.000 0.904 240 L HN 0.255 nan 8.230 nan 0.000 0.437 241 S N -0.826 114.772 115.700 -0.170 0.000 2.414 241 S HA -0.026 4.444 4.470 0.000 0.000 0.227 241 S C 2.052 176.493 174.600 -0.265 0.000 1.022 241 S CA 0.587 58.681 58.200 -0.176 0.000 0.958 241 S CB -0.624 62.486 63.200 -0.150 0.000 0.797 241 S HN 0.389 nan 8.310 nan 0.000 0.493 242 G N 2.086 110.608 108.800 -0.463 0.000 2.421 242 G HA2 0.014 3.975 3.960 0.000 0.000 0.217 242 G HA3 0.014 3.975 3.960 0.000 0.000 0.217 242 G C 1.330 175.855 174.900 -0.625 0.000 1.143 242 G CA 0.744 45.304 45.100 -0.900 0.000 0.784 242 G HN 0.445 nan 8.290 nan 0.000 0.541 243 I N 0.503 120.857 120.570 -0.360 0.000 2.233 243 I HA -0.027 4.143 4.170 0.000 0.000 0.243 243 I C 2.607 178.682 176.117 -0.069 0.000 1.093 243 I CA 0.567 61.815 61.300 -0.087 0.000 1.380 243 I CB -1.218 36.770 38.000 -0.019 0.000 1.067 243 I HN 0.136 nan 8.210 nan 0.000 0.413 244 L N 1.543 122.709 121.223 -0.096 0.000 2.081 244 L HA -0.172 4.168 4.340 0.000 0.000 0.212 244 L C 2.541 179.373 176.870 -0.064 0.000 1.080 244 L CA 2.126 56.924 54.840 -0.070 0.000 0.754 244 L CB -0.676 41.336 42.059 -0.078 0.000 0.893 244 L HN 0.205 nan 8.230 nan 0.000 0.433 245 A N -0.950 121.816 122.820 -0.090 0.000 1.930 245 A HA 0.002 4.322 4.320 0.000 0.000 0.217 245 A C 2.143 179.708 177.584 -0.032 0.000 1.175 245 A CA 1.312 53.307 52.037 -0.070 0.000 0.627 245 A CB -1.232 17.708 19.000 -0.099 0.000 0.815 245 A HN 0.507 nan 8.150 nan 0.000 0.443 246 G N -0.494 108.299 108.800 -0.011 0.000 3.141 246 G HA2 0.401 4.362 3.960 0.000 0.000 0.218 246 G HA3 0.401 4.362 3.960 0.000 0.000 0.218 246 G C 0.510 175.422 174.900 0.021 0.000 1.170 246 G CA 0.432 45.547 45.100 0.026 0.000 0.769 246 G HN 0.674 nan 8.290 nan 0.000 0.546 247 I N -2.950 117.624 120.570 0.006 0.000 2.750 247 I HA 0.628 4.798 4.170 0.000 0.000 0.308 247 I C -2.580 173.538 176.117 0.001 0.000 1.016 247 I CA -3.084 58.219 61.300 0.006 0.000 1.098 247 I CB 1.477 39.479 38.000 0.003 0.000 1.279 247 I HN -0.298 nan 8.210 nan 0.000 0.454 248 P HA 0.050 nan 4.420 nan 0.000 0.264 248 P C -2.008 175.290 177.300 -0.005 0.000 1.179 248 P CA -0.701 62.400 63.100 0.001 0.000 0.763 248 P CB -0.165 31.538 31.700 0.004 0.000 0.806 249 P HA -0.178 nan 4.420 nan 0.000 0.221 249 P C 0.810 178.104 177.300 -0.009 0.000 1.145 249 P CA 1.475 64.569 63.100 -0.010 0.000 0.795 249 P CB 0.271 31.965 31.700 -0.010 0.000 0.775 250 E N -0.355 119.841 120.200 -0.006 0.000 2.028 250 E HA -0.010 4.340 4.350 0.000 0.000 0.190 250 E C 1.397 177.994 176.600 -0.005 0.000 0.984 250 E CA 0.404 56.801 56.400 -0.005 0.000 0.800 250 E CB -0.599 29.100 29.700 -0.002 0.000 0.758 250 E HN 0.201 nan 8.360 nan 0.000 0.448 251 M N 2.192 121.790 119.600 -0.004 0.000 2.238 251 M HA 0.024 4.504 4.480 0.000 0.000 0.350 251 M C -0.756 175.538 176.300 -0.009 0.000 1.321 251 M CA 0.117 55.414 55.300 -0.004 0.000 1.097 251 M CB 0.251 32.851 32.600 -0.000 0.000 1.713 251 M HN 0.071 nan 8.290 nan 0.000 0.455 252 D N 2.581 122.975 120.400 -0.010 0.000 2.621 252 D HA 0.280 4.920 4.640 0.000 0.000 0.255 252 D C 0.573 176.864 176.300 -0.016 0.000 1.122 252 D CA -0.793 53.197 54.000 -0.016 0.000 1.096 252 D CB 0.704 41.493 40.800 -0.017 0.000 1.282 252 D HN 0.581 nan 8.370 nan 0.000 0.619 253 L N -0.182 121.029 121.223 -0.021 0.000 2.131 253 L HA -0.149 4.191 4.340 0.000 0.000 0.210 253 L C 2.382 179.243 176.870 -0.016 0.000 1.092 253 L CA 1.702 56.529 54.840 -0.022 0.000 0.759 253 L CB -0.490 41.550 42.059 -0.032 0.000 0.903 253 L HN 0.602 nan 8.230 nan 0.000 0.435 254 S N -1.020 114.671 115.700 -0.014 0.000 2.368 254 S HA -0.232 4.239 4.470 0.000 0.000 0.224 254 S C 1.832 176.429 174.600 -0.006 0.000 1.029 254 S CA 0.827 59.021 58.200 -0.010 0.000 0.988 254 S CB -0.372 62.822 63.200 -0.010 0.000 0.838 254 S HN 0.484 nan 8.310 nan 0.000 0.462 255 Q N 1.288 121.085 119.800 -0.005 0.000 2.378 255 Q HA 0.358 4.698 4.340 0.000 0.000 0.205 255 Q C 0.882 176.882 176.000 0.001 0.000 0.954 255 Q CA 0.566 56.368 55.803 -0.001 0.000 0.901 255 Q CB -0.251 28.485 28.738 -0.002 0.000 0.981 255 Q HN 0.726 nan 8.270 nan 0.000 0.483 256 A N 1.179 123.999 122.820 -0.001 0.000 2.425 256 A HA 0.165 4.485 4.320 0.000 0.000 0.249 256 A C -0.197 177.389 177.584 0.004 0.000 1.084 256 A CA -0.292 51.747 52.037 0.003 0.000 0.781 256 A CB 0.425 19.425 19.000 0.001 0.000 1.019 256 A HN 0.104 nan 8.150 nan 0.000 0.490 257 Q N 1.083 120.886 119.800 0.006 0.000 2.274 257 Q HA 0.506 4.847 4.340 0.000 0.000 0.256 257 Q C -1.027 174.971 176.000 -0.004 0.000 0.927 257 Q CA -0.129 55.675 55.803 0.003 0.000 0.939 257 Q CB 0.943 29.683 28.738 0.003 0.000 1.201 257 Q HN 0.629 nan 8.270 nan 0.000 0.426 258 I N 6.757 127.326 120.570 -0.002 0.000 2.304 258 I HA 0.414 4.585 4.170 0.000 0.000 0.291 258 I C -2.336 173.760 176.117 -0.035 0.000 1.018 258 I CA -2.378 58.921 61.300 -0.003 0.000 1.260 258 I CB 1.105 39.118 38.000 0.022 0.000 1.390 258 I HN 0.669 nan 8.210 nan 0.000 0.475 259 P HA 0.216 nan 4.420 nan 0.000 0.268 259 P C -0.092 177.134 177.300 -0.123 0.000 1.204 259 P CA -0.003 62.880 63.100 -0.361 0.000 0.768 259 P CB 0.479 31.494 31.700 -1.142 0.000 0.842 260 T N -1.372 113.183 114.554 0.002 0.000 3.087 260 T HA 0.202 4.553 4.350 0.000 0.000 0.283 260 T C 0.230 175.096 174.700 0.277 0.000 0.956 260 T CA -0.300 61.961 62.100 0.267 0.000 0.894 260 T CB 0.054 69.078 68.868 0.261 0.000 1.160 260 T HN 0.241 nan 8.240 nan 0.000 0.532 261 K N 0.715 121.202 120.400 0.146 0.000 2.274 261 K HA 0.667 4.987 4.320 0.000 0.000 0.262 261 K C -0.215 176.497 176.600 0.186 0.000 0.961 261 K CA -0.227 56.181 56.287 0.203 0.000 0.833 261 K CB 1.195 33.794 32.500 0.165 0.000 1.102 261 K HN 0.412 nan 8.250 nan 0.000 0.436 262 G N 2.068 110.918 108.800 0.084 0.000 2.324 262 G HA2 0.113 4.073 3.960 0.000 0.000 0.293 262 G HA3 0.113 4.073 3.960 0.000 0.000 0.293 262 G C -1.853 172.775 174.900 -0.454 0.000 1.297 262 G CA -0.873 44.132 45.100 -0.158 0.000 0.853 262 G HN 0.582 nan 8.290 nan 0.000 0.535 263 N N -0.449 117.633 118.700 -1.029 0.000 2.455 263 N HA 0.555 5.295 4.740 0.000 0.000 0.278 263 N C -1.225 173.292 175.510 -1.654 0.000 1.291 263 N CA -0.596 51.762 53.050 -1.153 0.000 0.780 263 N CB 2.738 40.642 38.487 -0.972 0.000 1.520 263 N HN 0.683 nan 8.380 nan 0.000 0.486 264 Q N 0.915 120.097 119.800 -1.032 0.000 2.397 264 Q HA 0.471 4.812 4.340 0.000 0.000 0.275 264 Q C -1.903 173.872 176.000 -0.374 0.000 1.090 264 Q CA -0.649 54.699 55.803 -0.758 0.000 0.809 264 Q CB 2.072 30.554 28.738 -0.426 0.000 1.362 264 Q HN 0.554 nan 8.270 nan 0.000 0.431 265 F N 2.917 122.648 119.950 -0.364 0.000 2.507 265 F HA 0.560 5.087 4.527 0.001 0.000 0.325 265 F C -1.390 174.327 175.800 -0.138 0.000 1.116 265 F CA -0.774 57.111 58.000 -0.192 0.000 0.930 265 F CB 1.474 40.282 39.000 -0.320 0.000 1.146 265 F HN 0.543 nan 8.300 nan 0.000 0.447 266 R N 5.263 125.246 120.500 -0.863 0.000 2.343 266 R HA 0.764 5.105 4.340 0.000 0.000 0.320 266 R C -0.746 174.857 176.300 -1.161 0.000 0.956 266 R CA -0.691 54.907 56.100 -0.836 0.000 0.836 266 R CB 1.283 31.351 30.300 -0.387 0.000 1.151 266 R HN 0.932 nan 8.270 nan 0.000 0.450 267 A N 3.283 125.509 122.820 -0.991 0.000 2.520 267 A HA 0.272 4.592 4.320 0.000 0.000 0.235 267 A C 1.230 178.711 177.584 -0.172 0.000 1.065 267 A CA 0.557 52.338 52.037 -0.427 0.000 0.764 267 A CB 0.403 19.384 19.000 -0.032 0.000 1.002 267 A HN 1.026 nan 8.150 nan 0.000 0.502 268 A N 1.260 124.113 122.820 0.056 0.000 1.972 268 A HA 0.126 4.446 4.320 0.000 0.000 0.219 268 A C 0.557 178.228 177.584 0.145 0.000 1.169 268 A CA 1.534 53.631 52.037 0.099 0.000 0.635 268 A CB -0.209 18.890 19.000 0.166 0.000 0.810 268 A HN 1.184 nan 8.150 nan 0.000 0.446 269 W N -3.303 117.939 121.300 -0.095 0.000 3.296 269 W HA 0.445 5.106 4.660 0.000 0.000 0.314 269 W C 0.520 176.774 176.519 -0.442 0.000 1.238 269 W CA 0.207 57.433 57.345 -0.200 0.000 1.193 269 W CB 1.037 30.437 29.460 -0.101 0.000 1.383 269 W HN 0.765 nan 8.180 nan 0.000 0.545 270 G N 1.521 109.279 108.800 -1.736 0.000 2.201 270 G HA2 0.174 4.134 3.960 0.000 0.000 0.212 270 G HA3 0.174 4.134 3.960 0.000 0.000 0.212 270 G C 1.009 174.672 174.900 -2.061 0.000 0.994 270 G CA 0.667 44.319 45.100 -2.413 0.000 0.644 270 G HN 2.237 nan 8.290 nan 0.000 0.508 271 G N -0.447 107.555 108.800 -1.330 0.000 2.159 271 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 271 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 271 G C 0.283 174.917 174.900 -0.443 0.000 0.977 271 G CA 0.873 45.497 45.100 -0.794 0.000 0.652 271 G HN 1.441 nan 8.290 nan 0.000 0.531 272 H N 0.474 119.440 119.070 -0.174 0.000 2.679 272 H HA 0.581 5.137 4.556 0.001 0.000 0.369 272 H C 0.783 176.054 175.328 -0.095 0.000 1.178 272 H CA 0.595 56.631 56.048 -0.020 0.000 1.419 272 H CB 1.325 31.127 29.762 0.068 0.000 1.458 272 H HN 0.840 nan 8.280 nan 0.000 0.605 273 G N -0.627 108.245 108.800 0.121 0.000 2.703 273 G HA2 0.411 4.372 3.960 0.000 0.000 0.294 273 G HA3 0.411 4.372 3.960 0.000 0.000 0.294 273 G C -1.323 173.646 174.900 0.115 0.000 1.451 273 G CA -0.447 44.663 45.100 0.017 0.000 0.869 273 G HN 0.638 nan 8.290 nan 0.000 0.516 274 S N -1.176 114.588 115.700 0.106 0.000 2.556 274 S HA 0.906 5.376 4.470 0.000 0.000 0.271 274 S C -0.322 174.151 174.600 -0.212 0.000 1.135 274 S CA 0.118 58.304 58.200 -0.023 0.000 0.858 274 S CB 1.867 65.076 63.200 0.016 0.000 1.114 274 S HN 1.886 nan 8.310 nan 0.000 0.468 275 G N 1.684 110.073 108.800 -0.684 0.000 2.719 275 G HA2 0.705 4.665 3.960 0.000 0.000 0.298 275 G HA3 0.705 4.665 3.960 0.000 0.000 0.298 275 G C -1.747 172.801 174.900 -0.587 0.000 1.411 275 G CA -0.655 43.935 45.100 -0.850 0.000 0.991 275 G HN 0.914 nan 8.290 nan 0.000 0.509 276 W N 0.829 121.791 121.300 -0.564 0.000 3.213 276 W HA 0.718 5.378 4.660 0.001 0.000 0.318 276 W C -1.742 174.542 176.519 -0.392 0.000 1.248 276 W CA -2.046 55.026 57.345 -0.456 0.000 1.187 276 W CB 0.924 30.190 29.460 -0.324 0.000 1.403 276 W HN 0.527 nan 8.180 nan 0.000 0.556 277 Y N 1.517 121.822 120.300 0.009 0.000 2.299 277 Y HA 0.519 5.069 4.550 0.000 0.000 0.326 277 Y C 0.330 176.331 175.900 0.168 0.000 1.164 277 Y CA -1.144 56.952 58.100 -0.007 0.000 1.234 277 Y CB 1.476 39.947 38.460 0.018 0.000 1.219 277 Y HN 0.180 nan 8.280 nan 0.000 0.497 278 V N 3.030 123.150 119.914 0.343 0.000 2.459 278 V HA 0.141 4.261 4.120 0.000 0.000 0.295 278 V C -0.610 175.637 176.094 0.254 0.000 1.029 278 V CA -1.118 61.395 62.300 0.355 0.000 0.874 278 V CB 1.376 33.451 31.823 0.419 0.000 0.985 278 V HN 0.880 nan 8.190 nan 0.000 0.438 279 D N 3.480 124.018 120.400 0.230 0.000 2.737 279 D HA -0.170 4.470 4.640 0.000 0.000 0.238 279 D C 0.129 176.502 176.300 0.121 0.000 1.157 279 D CA 0.926 55.025 54.000 0.164 0.000 0.694 279 D CB -0.381 40.506 40.800 0.146 0.000 1.021 279 D HN 0.837 nan 8.370 nan 0.000 0.420 280 E N -0.685 119.587 120.200 0.120 0.000 3.626 280 E HA 0.241 4.592 4.350 0.000 0.000 0.245 280 E C -1.969 174.677 176.600 0.076 0.000 1.236 280 E CA -1.237 55.197 56.400 0.056 0.000 1.072 280 E CB 1.038 30.711 29.700 -0.044 0.000 1.309 280 E HN -0.019 nan 8.360 nan 0.000 0.400 281 P HA -0.052 nan 4.420 nan 0.000 0.220 281 P C 1.357 178.700 177.300 0.072 0.000 1.148 281 P CA 0.859 64.015 63.100 0.092 0.000 0.803 281 P CB 0.382 32.135 31.700 0.089 0.000 0.782 282 G N 0.206 109.037 108.800 0.051 0.000 2.470 282 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 282 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 282 G C 1.674 176.604 174.900 0.050 0.000 1.121 282 G CA 1.131 46.255 45.100 0.041 0.000 0.766 282 G HN 0.422 nan 8.290 nan 0.000 0.553 283 S N 0.228 115.965 115.700 0.062 0.000 2.387 283 S HA -0.003 4.467 4.470 0.000 0.000 0.226 283 S C 2.225 176.921 174.600 0.160 0.000 1.026 283 S CA 1.140 59.407 58.200 0.112 0.000 0.972 283 S CB -0.290 62.988 63.200 0.130 0.000 0.814 283 S HN 0.187 nan 8.310 nan 0.000 0.477 284 L N 0.935 122.245 121.223 0.144 0.000 2.109 284 L HA 0.293 4.634 4.340 0.000 0.000 0.207 284 L C 2.190 179.086 176.870 0.043 0.000 1.086 284 L CA 1.219 56.145 54.840 0.143 0.000 0.760 284 L CB -0.964 41.147 42.059 0.085 0.000 0.910 284 L HN 0.405 nan 8.230 nan 0.000 0.437 285 L N 0.125 121.368 121.223 0.034 0.000 2.012 285 L HA -0.103 4.237 4.340 0.000 0.000 0.210 285 L C 2.482 179.338 176.870 -0.022 0.000 1.073 285 L CA 2.156 56.995 54.840 -0.001 0.000 0.748 285 L CB -1.034 41.038 42.059 0.021 0.000 0.891 285 L HN 0.261 nan 8.230 nan 0.000 0.431 286 A N -1.416 121.412 122.820 0.013 0.000 1.933 286 A HA -0.098 4.222 4.320 0.000 0.000 0.218 286 A C 2.158 179.740 177.584 -0.003 0.000 1.175 286 A CA 1.982 54.035 52.037 0.025 0.000 0.628 286 A CB -0.840 18.201 19.000 0.068 0.000 0.814 286 A HN 0.341 nan 8.150 nan 0.000 0.444 287 V N -1.199 118.668 119.914 -0.077 0.000 2.374 287 V HA -0.050 4.070 4.120 0.000 0.000 0.241 287 V C 2.235 178.097 176.094 -0.388 0.000 1.034 287 V CA 1.501 63.636 62.300 -0.276 0.000 1.037 287 V CB -0.368 31.091 31.823 -0.606 0.000 0.682 287 V HN 0.458 nan 8.190 nan 0.000 0.463 288 M N -0.608 118.743 119.600 -0.416 0.000 2.337 288 M HA 0.379 4.859 4.480 0.000 0.000 0.256 288 M C 0.971 176.696 176.300 -0.959 0.000 1.075 288 M CA 0.865 55.751 55.300 -0.690 0.000 1.024 288 M CB -0.001 32.389 32.600 -0.351 0.000 1.429 288 M HN 0.522 nan 8.290 nan 0.000 0.497 289 G N 1.725 110.231 108.800 -0.490 0.000 2.781 289 G HA2 -0.150 3.810 3.960 0.000 0.000 0.683 289 G HA3 -0.150 3.810 3.960 0.000 0.000 0.683 289 G C -2.218 172.610 174.900 -0.120 0.000 1.390 289 G CA -0.536 44.420 45.100 -0.240 0.000 0.850 289 G HN 0.106 nan 8.290 nan 0.000 0.557 290 P HA -0.085 nan 4.420 nan 0.000 0.217 290 P C 1.556 178.870 177.300 0.024 0.000 1.150 290 P CA 1.669 64.774 63.100 0.008 0.000 0.832 290 P CB 0.032 31.747 31.700 0.024 0.000 0.787 291 K N -0.325 120.084 120.400 0.015 0.000 2.057 291 K HA -0.032 4.288 4.320 0.000 0.000 0.206 291 K C 2.138 178.771 176.600 0.055 0.000 1.050 291 K CA 1.070 57.381 56.287 0.039 0.000 0.935 291 K CB -0.588 31.930 32.500 0.031 0.000 0.715 291 K HN 0.003 nan 8.250 nan 0.000 0.439 292 V N 1.335 121.227 119.914 -0.037 0.000 2.358 292 V HA -0.204 3.916 4.120 0.000 0.000 0.246 292 V C 2.100 178.284 176.094 0.150 0.000 1.047 292 V CA 2.000 64.274 62.300 -0.043 0.000 1.035 292 V CB -0.630 30.982 31.823 -0.352 0.000 0.658 292 V HN 0.376 nan 8.190 nan 0.000 0.452 293 T N -0.481 114.124 114.554 0.085 0.000 2.746 293 T HA -0.298 4.052 4.350 0.000 0.000 0.267 293 T C 1.912 176.729 174.700 0.195 0.000 1.039 293 T CA 1.892 64.078 62.100 0.143 0.000 1.142 293 T CB -0.243 68.672 68.868 0.078 0.000 0.866 293 T HN 0.448 nan 8.240 nan 0.000 0.444 294 Q N 0.125 120.021 119.800 0.160 0.000 2.084 294 Q HA -0.145 4.196 4.340 0.000 0.000 0.202 294 Q C 1.966 178.090 176.000 0.205 0.000 0.978 294 Q CA 1.535 57.432 55.803 0.156 0.000 0.844 294 Q CB -0.520 28.294 28.738 0.127 0.000 0.898 294 Q HN 0.688 nan 8.270 nan 0.000 0.426 295 Y N -1.075 119.309 120.300 0.139 0.000 2.293 295 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 295 Y C 1.763 177.793 175.900 0.216 0.000 1.137 295 Y CA 1.506 59.705 58.100 0.166 0.000 1.202 295 Y CB -0.213 38.363 38.460 0.194 0.000 0.990 295 Y HN 0.371 nan 8.280 nan 0.000 0.537 296 W N 0.705 122.049 121.300 0.074 0.000 2.576 296 W HA -0.088 4.572 4.660 0.000 0.000 0.270 296 W C 1.493 177.996 176.519 -0.028 0.000 1.255 296 W CA 2.074 59.428 57.345 0.015 0.000 1.314 296 W CB 0.001 29.533 29.460 0.121 0.000 1.101 296 W HN 0.294 nan 8.180 nan 0.000 0.595 297 T N -2.771 111.872 114.554 0.149 0.000 3.026 297 T HA 0.114 4.464 4.350 0.000 0.000 0.245 297 T C 0.303 175.010 174.700 0.011 0.000 1.004 297 T CA 0.075 62.226 62.100 0.085 0.000 1.069 297 T CB 0.400 69.366 68.868 0.162 0.000 1.005 297 T HN -0.236 nan 8.240 nan 0.000 0.472 298 E N 1.160 121.372 120.200 0.020 0.000 2.244 298 E HA 0.642 4.993 4.350 0.000 0.000 0.266 298 E C 0.444 177.031 176.600 -0.020 0.000 0.914 298 E CA -0.299 56.105 56.400 0.007 0.000 0.794 298 E CB 1.627 31.350 29.700 0.038 0.000 1.210 298 E HN 0.623 nan 8.360 nan 0.000 0.414 299 G N 1.912 110.699 108.800 -0.023 0.000 2.655 299 G HA2 -0.160 3.800 3.960 0.000 0.000 0.680 299 G HA3 -0.160 3.800 3.960 0.000 0.000 0.680 299 G C -2.311 172.556 174.900 -0.055 0.000 1.302 299 G CA -0.486 44.601 45.100 -0.022 0.000 0.872 299 G HN 0.394 nan 8.290 nan 0.000 0.540 300 P HA 0.093 nan 4.420 nan 0.000 0.217 300 P C 2.172 179.421 177.300 -0.085 0.000 1.151 300 P CA 2.759 65.831 63.100 -0.047 0.000 0.828 300 P CB -0.035 31.654 31.700 -0.017 0.000 0.788 301 A N 0.176 122.930 122.820 -0.109 0.000 1.898 301 A HA -0.016 4.305 4.320 0.000 0.000 0.216 301 A C 2.333 179.729 177.584 -0.313 0.000 1.181 301 A CA 1.878 53.804 52.037 -0.185 0.000 0.620 301 A CB -1.554 17.331 19.000 -0.191 0.000 0.819 301 A HN 0.182 nan 8.150 nan 0.000 0.442 302 A N -0.222 122.388 122.820 -0.350 0.000 1.930 302 A HA -0.146 4.175 4.320 0.000 0.000 0.217 302 A C 1.917 179.338 177.584 -0.271 0.000 1.175 302 A CA 1.668 53.482 52.037 -0.371 0.000 0.627 302 A CB -0.423 18.406 19.000 -0.285 0.000 0.815 302 A HN 0.625 nan 8.150 nan 0.000 0.443 303 E N -0.898 119.193 120.200 -0.182 0.000 2.112 303 E HA -0.075 4.275 4.350 0.000 0.000 0.190 303 E C 1.898 178.420 176.600 -0.129 0.000 0.979 303 E CA 0.824 57.143 56.400 -0.135 0.000 0.814 303 E CB -0.156 29.490 29.700 -0.090 0.000 0.762 303 E HN 0.514 nan 8.360 nan 0.000 0.460 304 L N 0.984 122.129 121.223 -0.129 0.000 2.083 304 L HA -0.096 4.244 4.340 0.000 0.000 0.209 304 L C 2.158 178.950 176.870 -0.129 0.000 1.083 304 L CA 1.824 56.599 54.840 -0.109 0.000 0.752 304 L CB -0.466 41.539 42.059 -0.091 0.000 0.899 304 L HN 0.026 nan 8.230 nan 0.000 0.433 305 A N -0.629 122.079 122.820 -0.186 0.000 1.883 305 A HA -0.288 4.032 4.320 0.000 0.000 0.217 305 A C 2.345 179.814 177.584 -0.191 0.000 1.186 305 A CA 1.901 53.808 52.037 -0.216 0.000 0.624 305 A CB -0.789 18.002 19.000 -0.347 0.000 0.822 305 A HN 0.621 nan 8.150 nan 0.000 0.444 306 E N -0.611 119.471 120.200 -0.196 0.000 2.150 306 E HA -0.218 4.132 4.350 0.000 0.000 0.193 306 E C 2.139 178.673 176.600 -0.110 0.000 0.985 306 E CA 1.175 57.480 56.400 -0.158 0.000 0.814 306 E CB -0.092 29.519 29.700 -0.148 0.000 0.752 306 E HN 0.776 nan 8.360 nan 0.000 0.466 307 Q N -0.218 119.526 119.800 -0.094 0.000 2.083 307 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 307 Q C 2.213 178.191 176.000 -0.037 0.000 0.969 307 Q CA 1.071 56.837 55.803 -0.062 0.000 0.838 307 Q CB 0.043 28.746 28.738 -0.060 0.000 0.900 307 Q HN 0.134 nan 8.270 nan 0.000 0.436 308 R N 0.043 120.515 120.500 -0.047 0.000 2.148 308 R HA -0.046 4.294 4.340 0.000 0.000 0.227 308 R C 1.507 177.844 176.300 0.062 0.000 1.103 308 R CA 0.812 56.903 56.100 -0.016 0.000 0.983 308 R CB 0.021 30.293 30.300 -0.047 0.000 0.874 308 R HN 0.198 nan 8.270 nan 0.000 0.451 309 L N -0.586 120.629 121.223 -0.013 0.000 2.628 309 L HA 0.166 4.506 4.340 0.000 0.000 0.229 309 L C 1.949 178.732 176.870 -0.145 0.000 1.137 309 L CA -0.154 54.641 54.840 -0.074 0.000 0.909 309 L CB 0.561 42.529 42.059 -0.151 0.000 1.137 309 L HN 0.220 nan 8.230 nan 0.000 0.470 310 G N -0.377 108.395 108.800 -0.047 0.000 2.443 310 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 310 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 310 G C 1.458 176.317 174.900 -0.068 0.000 1.131 310 G CA 0.704 45.763 45.100 -0.068 0.000 0.775 310 G HN 0.623 nan 8.290 nan 0.000 0.547 311 H N 0.716 119.735 119.070 -0.085 0.000 2.545 311 H HA -0.041 4.515 4.556 0.000 0.000 0.282 311 H C 1.919 177.197 175.328 -0.084 0.000 1.020 311 H CA 1.650 57.653 56.048 -0.074 0.000 1.243 311 H CB -0.686 29.037 29.762 -0.066 0.000 1.377 311 H HN 0.418 nan 8.280 nan 0.000 0.581 312 T N -4.203 109.984 114.554 -0.612 0.000 3.037 312 T HA 0.312 4.663 4.350 0.000 0.000 0.251 312 T C 1.792 176.321 174.700 -0.285 0.000 1.079 312 T CA 0.648 62.459 62.100 -0.482 0.000 1.067 312 T CB -0.132 68.382 68.868 -0.590 0.000 0.948 312 T HN 0.545 nan 8.240 nan 0.000 0.496 313 G N 1.697 110.357 108.800 -0.233 0.000 2.179 313 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 313 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 313 G C 0.056 174.829 174.900 -0.212 0.000 0.977 313 G CA 0.231 45.224 45.100 -0.178 0.000 0.641 313 G HN 0.582 nan 8.290 nan 0.000 0.533 314 M N 1.862 121.319 119.600 -0.238 0.000 2.185 314 M HA 0.304 4.784 4.480 0.000 0.000 0.357 314 M C -1.963 174.243 176.300 -0.157 0.000 1.260 314 M CA -1.505 53.661 55.300 -0.223 0.000 1.124 314 M CB 0.945 33.422 32.600 -0.204 0.000 1.600 314 M HN -0.058 nan 8.290 nan 0.000 0.467 315 P HA 0.061 nan 4.420 nan 0.000 0.238 315 P C 0.914 178.225 177.300 0.019 0.000 1.794 315 P CA -0.181 62.892 63.100 -0.045 0.000 1.088 315 P CB -0.443 31.247 31.700 -0.016 0.000 1.923 316 V N 1.218 121.101 119.914 -0.052 0.000 2.688 316 V HA -0.230 3.890 4.120 0.000 0.000 0.256 316 V C 1.988 178.092 176.094 0.016 0.000 1.084 316 V CA 1.199 63.475 62.300 -0.041 0.000 1.103 316 V CB -1.280 30.438 31.823 -0.175 0.000 0.688 316 V HN 0.209 nan 8.190 nan 0.000 0.480 317 R N 0.157 120.633 120.500 -0.040 0.000 2.193 317 R HA 0.107 4.447 4.340 0.000 0.000 0.213 317 R C 2.438 178.867 176.300 0.216 0.000 1.055 317 R CA 1.115 57.223 56.100 0.013 0.000 0.995 317 R CB -0.215 30.054 30.300 -0.051 0.000 0.893 317 R HN 0.510 nan 8.270 nan 0.000 0.459 318 R N -0.095 120.526 120.500 0.202 0.000 2.210 318 R HA 0.167 4.507 4.340 0.000 0.000 0.203 318 R C 0.467 176.957 176.300 0.317 0.000 1.010 318 R CA 0.291 56.539 56.100 0.246 0.000 1.008 318 R CB 0.206 30.640 30.300 0.224 0.000 0.923 318 R HN 0.054 nan 8.270 nan 0.000 0.469 319 M N 2.245 122.043 119.600 0.331 0.000 2.264 319 M HA 0.116 4.596 4.480 0.000 0.000 0.340 319 M C -0.486 175.982 176.300 0.281 0.000 1.420 319 M CA -0.232 55.242 55.300 0.290 0.000 1.254 319 M CB 0.879 33.523 32.600 0.074 0.000 1.575 319 M HN -0.132 nan 8.290 nan 0.000 0.452 320 V N -0.038 120.000 119.914 0.207 0.000 2.919 320 V HA 0.953 5.074 4.120 0.000 0.000 0.316 320 V C 0.781 176.862 176.094 -0.022 0.000 1.077 320 V CA -0.413 61.902 62.300 0.026 0.000 0.977 320 V CB 1.357 33.238 31.823 0.098 0.000 1.039 320 V HN 0.999 nan 8.190 nan 0.000 0.441 321 G N 1.008 109.644 108.800 -0.273 0.000 2.305 321 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 321 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 321 G C 0.181 174.855 174.900 -0.377 0.000 1.036 321 G CA 0.935 45.812 45.100 -0.372 0.000 0.887 321 G HN 1.258 nan 8.290 nan 0.000 0.505 322 Q N 0.022 119.588 119.800 -0.390 0.000 2.352 322 Q HA 0.449 4.790 4.340 0.000 0.000 0.260 322 Q C 0.566 176.464 176.000 -0.169 0.000 0.976 322 Q CA -0.186 55.496 55.803 -0.202 0.000 0.881 322 Q CB 0.335 29.024 28.738 -0.082 0.000 1.235 322 Q HN 0.856 nan 8.270 nan 0.000 0.419 323 H N 2.062 121.082 119.070 -0.084 0.000 2.622 323 H HA 0.727 5.284 4.556 0.000 0.000 0.363 323 H C -1.164 174.158 175.328 -0.010 0.000 1.151 323 H CA -1.059 54.959 56.048 -0.049 0.000 1.184 323 H CB 1.465 31.160 29.762 -0.112 0.000 1.643 323 H HN 0.621 nan 8.280 nan 0.000 0.531 324 M N 1.827 121.460 119.600 0.053 0.000 2.465 324 M HA 0.479 4.959 4.480 0.000 0.000 0.284 324 M C -1.757 174.426 176.300 -0.194 0.000 1.212 324 M CA -0.265 54.936 55.300 -0.164 0.000 0.910 324 M CB 2.644 34.966 32.600 -0.464 0.000 1.725 324 M HN 0.866 nan 8.290 nan 0.000 0.477 325 T N 4.218 118.752 114.554 -0.034 0.000 2.879 325 T HA 0.547 4.897 4.350 0.000 0.000 0.290 325 T C -0.901 173.907 174.700 0.180 0.000 0.993 325 T CA -0.508 61.639 62.100 0.079 0.000 0.975 325 T CB 1.159 70.168 68.868 0.236 0.000 0.981 325 T HN 0.414 nan 8.240 nan 0.000 0.439 326 I N 3.961 124.688 120.570 0.262 0.000 2.301 326 I HA 0.272 4.443 4.170 0.000 0.000 0.292 326 I C 0.340 176.799 176.117 0.570 0.000 1.046 326 I CA -0.940 60.637 61.300 0.461 0.000 1.282 326 I CB -0.090 38.142 38.000 0.386 0.000 1.409 326 I HN 0.651 nan 8.210 nan 0.000 0.484 327 F N 10.390 130.638 119.950 0.496 0.000 2.629 327 F HA 0.074 4.601 4.527 0.001 0.000 0.377 327 F C -1.233 174.826 175.800 0.432 0.000 1.101 327 F CA -0.489 57.694 58.000 0.305 0.000 1.301 327 F CB 0.655 39.669 39.000 0.024 0.000 1.062 327 F HN 0.393 nan 8.300 nan 0.000 0.583 328 P HA -0.005 nan 4.420 nan 0.000 0.218 328 P C 0.532 177.763 177.300 -0.114 0.000 1.151 328 P CA 1.483 64.013 63.100 -0.950 0.000 0.850 328 P CB 0.192 31.060 31.700 -1.387 0.000 0.801 329 T N -4.962 109.635 114.554 0.072 0.000 3.111 329 T HA 0.183 4.533 4.350 0.000 0.000 0.284 329 T C 0.337 175.172 174.700 0.226 0.000 0.983 329 T CA -0.334 61.949 62.100 0.305 0.000 0.900 329 T CB -1.367 67.631 68.868 0.217 0.000 1.132 329 T HN 0.037 nan 8.240 nan 0.000 0.531 330 C N 3.109 122.556 119.300 0.244 0.000 2.281 330 C HA 0.766 5.226 4.460 0.000 0.000 0.336 330 C C -0.081 175.036 174.990 0.212 0.000 1.217 330 C CA -0.146 59.007 59.018 0.226 0.000 1.730 330 C CB -1.422 26.603 27.740 0.476 0.000 2.338 330 C HN 0.551 nan 8.230 nan 0.000 0.521 331 S N 5.138 120.850 115.700 0.020 0.000 2.526 331 S HA 0.919 5.389 4.470 0.000 0.000 0.293 331 S C -0.877 173.719 174.600 -0.007 0.000 1.092 331 S CA -0.392 57.777 58.200 -0.051 0.000 0.980 331 S CB 1.294 64.449 63.200 -0.074 0.000 1.048 331 S HN 0.814 nan 8.310 nan 0.000 0.483 332 F N -0.525 119.506 119.950 0.134 0.000 2.686 332 F HA 0.694 5.222 4.527 0.001 0.000 0.311 332 F C -1.705 174.233 175.800 0.231 0.000 1.128 332 F CA -1.427 56.638 58.000 0.107 0.000 0.946 332 F CB 0.958 39.980 39.000 0.036 0.000 1.336 332 F HN 0.286 nan 8.300 nan 0.000 0.457 333 L N 2.505 123.937 121.223 0.349 0.000 2.371 333 L HA 0.388 4.728 4.340 0.000 0.000 0.262 333 L C -2.000 174.927 176.870 0.095 0.000 1.054 333 L CA -1.602 53.329 54.840 0.152 0.000 0.924 333 L CB 1.201 43.297 42.059 0.062 0.000 1.295 333 L HN 0.413 nan 8.230 nan 0.000 0.441 334 P HA -0.188 nan 4.420 nan 0.000 0.216 334 P C 1.415 178.701 177.300 -0.023 0.000 1.157 334 P CA 1.552 64.759 63.100 0.178 0.000 0.880 334 P CB 0.196 32.033 31.700 0.229 0.000 0.791 335 T N -1.887 112.423 114.554 -0.405 0.000 2.915 335 T HA -0.049 4.301 4.350 0.000 0.000 0.269 335 T C 1.279 175.704 174.700 -0.460 0.000 1.071 335 T CA 1.109 62.639 62.100 -0.950 0.000 1.132 335 T CB -0.806 67.386 68.868 -1.127 0.000 0.878 335 T HN 0.174 nan 8.240 nan 0.000 0.479 336 F N 0.709 120.632 119.950 -0.046 0.000 2.749 336 F HA 0.286 4.813 4.527 0.000 0.000 0.300 336 F C 0.893 176.856 175.800 0.271 0.000 1.103 336 F CA -0.713 57.371 58.000 0.140 0.000 1.342 336 F CB -0.098 38.972 39.000 0.117 0.000 1.098 336 F HN -0.028 nan 8.300 nan 0.000 0.586 337 N N 1.369 120.233 118.700 0.274 0.000 2.741 337 N HA -0.252 4.489 4.740 0.000 0.000 0.250 337 N C -0.594 174.990 175.510 0.124 0.000 1.115 337 N CA 0.444 53.572 53.050 0.131 0.000 0.724 337 N CB -1.767 36.664 38.487 -0.094 0.000 1.090 337 N HN 0.387 nan 8.380 nan 0.000 0.558 338 N N 0.917 119.705 118.700 0.148 0.000 2.426 338 N HA 0.309 5.049 4.740 0.000 0.000 0.275 338 N C -0.634 174.869 175.510 -0.011 0.000 1.019 338 N CA -0.130 52.963 53.050 0.072 0.000 0.941 338 N CB 0.741 39.239 38.487 0.019 0.000 1.123 338 N HN 0.088 nan 8.380 nan 0.000 0.486 339 I N 3.834 124.269 120.570 -0.225 0.000 2.509 339 I HA 0.455 4.625 4.170 0.000 0.000 0.293 339 I C 0.091 175.901 176.117 -0.512 0.000 1.020 339 I CA -0.760 60.292 61.300 -0.414 0.000 1.088 339 I CB 1.793 39.236 38.000 -0.927 0.000 1.267 339 I HN 0.533 nan 8.210 nan 0.000 0.430 340 R N 5.699 125.906 120.500 -0.488 0.000 2.740 340 R HA 0.721 5.061 4.340 0.000 0.000 0.273 340 R C -1.809 174.041 176.300 -0.750 0.000 0.998 340 R CA -0.789 54.928 56.100 -0.639 0.000 0.900 340 R CB 2.120 31.895 30.300 -0.876 0.000 1.223 340 R HN 0.509 nan 8.270 nan 0.000 0.466 341 I N 1.438 121.624 120.570 -0.641 0.000 2.406 341 I HA 0.372 4.542 4.170 0.000 0.000 0.290 341 I C -0.811 174.833 176.117 -0.788 0.000 0.999 341 I CA -0.793 60.124 61.300 -0.638 0.000 1.124 341 I CB 1.331 39.069 38.000 -0.436 0.000 1.289 341 I HN 0.462 nan 8.210 nan 0.000 0.441 342 W N 5.019 126.111 121.300 -0.345 0.000 2.331 342 W HA 0.388 5.049 4.660 0.001 0.000 0.306 342 W C 0.061 176.331 176.519 -0.415 0.000 1.162 342 W CA -0.550 56.617 57.345 -0.297 0.000 1.232 342 W CB 0.239 29.639 29.460 -0.101 0.000 1.235 342 W HN 0.336 nan 8.180 nan 0.000 0.479 343 H N 4.415 123.438 119.070 -0.078 0.000 2.556 343 H HA 0.235 4.792 4.556 0.000 0.000 0.310 343 H C -2.056 173.148 175.328 -0.206 0.000 1.057 343 H CA -2.319 53.560 56.048 -0.282 0.000 1.264 343 H CB 0.992 30.447 29.762 -0.513 0.000 1.404 343 H HN 0.089 nan 8.280 nan 0.000 0.462 344 P HA 0.124 nan 4.420 nan 0.000 0.271 344 P C 0.082 177.349 177.300 -0.055 0.000 1.216 344 P CA -0.446 62.599 63.100 -0.092 0.000 0.771 344 P CB 1.185 32.676 31.700 -0.348 0.000 0.864 345 R N 2.234 122.728 120.500 -0.011 0.000 2.701 345 R HA 0.483 4.823 4.340 0.000 0.000 0.281 345 R C 0.607 176.796 176.300 -0.185 0.000 1.367 345 R CA -0.225 55.830 56.100 -0.075 0.000 1.510 345 R CB 0.342 30.607 30.300 -0.060 0.000 1.306 345 R HN 0.927 nan 8.270 nan 0.000 0.682 346 G N 2.023 110.524 108.800 -0.499 0.000 2.710 346 G HA2 -0.199 3.761 3.960 0.000 0.000 0.668 346 G HA3 -0.199 3.761 3.960 0.000 0.000 0.668 346 G C -2.083 172.331 174.900 -0.810 0.000 1.320 346 G CA -0.689 43.802 45.100 -1.015 0.000 0.860 346 G HN 0.091 nan 8.290 nan 0.000 0.538 347 P HA 0.035 nan 4.420 nan 0.000 0.229 347 P C 0.775 178.078 177.300 0.004 0.000 1.160 347 P CA 1.006 64.054 63.100 -0.086 0.000 0.777 347 P CB 0.099 31.809 31.700 0.016 0.000 0.814 348 N N -0.206 118.470 118.700 -0.041 0.000 2.204 348 N HA 0.110 4.851 4.740 0.000 0.000 0.219 348 N C 0.030 175.557 175.510 0.028 0.000 1.151 348 N CA 0.188 53.249 53.050 0.018 0.000 0.867 348 N CB 1.364 39.858 38.487 0.012 0.000 1.043 348 N HN 0.334 nan 8.380 nan 0.000 0.516 349 E N 0.942 121.155 120.200 0.021 0.000 2.363 349 E HA 0.402 4.752 4.350 0.000 0.000 0.281 349 E C -1.459 175.183 176.600 0.070 0.000 0.953 349 E CA -0.601 55.827 56.400 0.046 0.000 0.778 349 E CB 2.114 31.826 29.700 0.020 0.000 1.220 349 E HN 0.121 nan 8.360 nan 0.000 0.431 350 I N -1.044 119.587 120.570 0.102 0.000 3.042 350 I HA 0.617 4.787 4.170 0.000 0.000 0.310 350 I C -0.862 175.327 176.117 0.120 0.000 1.117 350 I CA -0.850 60.521 61.300 0.119 0.000 1.003 350 I CB 2.301 40.397 38.000 0.159 0.000 1.228 350 I HN 0.321 nan 8.210 nan 0.000 0.443 351 E N 2.268 122.538 120.200 0.116 0.000 2.183 351 E HA 0.547 4.898 4.350 0.000 0.000 0.271 351 E C -1.400 175.269 176.600 0.116 0.000 0.919 351 E CA -0.987 55.503 56.400 0.151 0.000 0.781 351 E CB 2.887 32.729 29.700 0.236 0.000 1.140 351 E HN 0.453 nan 8.360 nan 0.000 0.402 352 V N 3.332 123.203 119.914 -0.071 0.000 2.328 352 V HA 0.221 4.341 4.120 0.000 0.000 0.278 352 V C -1.026 174.938 176.094 -0.217 0.000 1.021 352 V CA -0.776 61.313 62.300 -0.351 0.000 0.838 352 V CB 0.133 31.404 31.823 -0.920 0.000 0.999 352 V HN 0.599 nan 8.190 nan 0.000 0.447 353 W N 3.753 124.816 121.300 -0.396 0.000 2.294 353 W HA 0.773 5.433 4.660 0.001 0.000 0.314 353 W C 0.156 176.572 176.519 -0.172 0.000 1.044 353 W CA -0.913 56.327 57.345 -0.175 0.000 1.284 353 W CB 1.551 31.011 29.460 -0.002 0.000 1.231 353 W HN 0.620 nan 8.180 nan 0.000 0.419 354 A N 5.278 128.172 122.820 0.123 0.000 2.371 354 A HA 0.938 5.258 4.320 0.000 0.000 0.311 354 A C -1.290 176.466 177.584 0.287 0.000 1.068 354 A CA -0.541 51.560 52.037 0.106 0.000 0.744 354 A CB 0.913 20.008 19.000 0.158 0.000 1.239 354 A HN 0.543 nan 8.150 nan 0.000 0.435 355 F N -0.609 119.412 119.950 0.118 0.000 2.706 355 F HA 0.911 5.438 4.527 0.000 0.000 0.328 355 F C -0.279 175.600 175.800 0.131 0.000 1.123 355 F CA -0.871 57.213 58.000 0.140 0.000 0.978 355 F CB 1.417 40.525 39.000 0.179 0.000 1.404 355 F HN 0.347 nan 8.300 nan 0.000 0.497 356 T N 2.241 116.975 114.554 0.301 0.000 2.876 356 T HA 0.633 4.983 4.350 0.000 0.000 0.289 356 T C -0.738 174.050 174.700 0.146 0.000 1.014 356 T CA -0.598 61.599 62.100 0.162 0.000 0.986 356 T CB 1.616 70.594 68.868 0.183 0.000 1.021 356 T HN 0.536 nan 8.240 nan 0.000 0.458 357 L N 2.716 123.962 121.223 0.039 0.000 2.334 357 L HA 0.907 5.248 4.340 0.000 0.000 0.270 357 L C -0.292 176.486 176.870 -0.152 0.000 1.018 357 L CA -1.199 53.616 54.840 -0.041 0.000 0.811 357 L CB 1.697 43.740 42.059 -0.027 0.000 1.271 357 L HN 0.451 nan 8.230 nan 0.000 0.443 358 V N -2.787 117.030 119.914 -0.162 0.000 3.114 358 V HA 0.474 4.595 4.120 0.000 0.000 0.308 358 V C -0.996 175.034 176.094 -0.107 0.000 1.168 358 V CA -1.130 61.044 62.300 -0.210 0.000 1.015 358 V CB 2.067 33.802 31.823 -0.147 0.000 1.050 358 V HN 0.528 nan 8.190 nan 0.000 0.433 359 D N 1.564 121.932 120.400 -0.053 0.000 2.425 359 D HA 0.387 5.027 4.640 0.000 0.000 0.247 359 D C 1.213 177.514 176.300 0.001 0.000 1.147 359 D CA 0.778 54.788 54.000 0.017 0.000 0.879 359 D CB 1.922 42.789 40.800 0.112 0.000 1.179 359 D HN 0.914 nan 8.370 nan 0.000 0.456 360 A N 3.410 126.228 122.820 -0.002 0.000 1.940 360 A HA -0.238 4.082 4.320 0.000 0.000 0.219 360 A C 1.556 179.142 177.584 0.003 0.000 1.176 360 A CA 1.831 53.862 52.037 -0.010 0.000 0.631 360 A CB -0.215 18.780 19.000 -0.007 0.000 0.814 360 A HN 0.639 nan 8.150 nan 0.000 0.446 361 D N 0.008 120.421 120.400 0.021 0.000 2.347 361 D HA 0.307 4.947 4.640 0.000 0.000 0.213 361 D C 0.873 177.201 176.300 0.047 0.000 0.985 361 D CA 0.478 54.497 54.000 0.031 0.000 0.879 361 D CB -0.803 40.017 40.800 0.034 0.000 0.919 361 D HN 0.440 nan 8.370 nan 0.000 0.526 362 A N 1.326 124.180 122.820 0.056 0.000 2.586 362 A HA 0.276 4.596 4.320 0.000 0.000 0.231 362 A C -2.078 175.509 177.584 0.005 0.000 1.055 362 A CA -0.696 51.368 52.037 0.046 0.000 0.756 362 A CB -0.499 18.484 19.000 -0.029 0.000 0.988 362 A HN 0.101 nan 8.150 nan 0.000 0.509 363 P HA 0.143 nan 4.420 nan 0.000 0.267 363 P C 0.836 178.128 177.300 -0.014 0.000 1.200 363 P CA 0.745 63.846 63.100 0.002 0.000 0.772 363 P CB 0.630 32.338 31.700 0.014 0.000 0.855 364 A N 3.425 126.246 122.820 0.001 0.000 1.978 364 A HA -0.230 4.090 4.320 0.000 0.000 0.220 364 A C 1.896 179.484 177.584 0.006 0.000 1.170 364 A CA 2.011 54.050 52.037 0.003 0.000 0.636 364 A CB -1.049 17.955 19.000 0.006 0.000 0.810 364 A HN 0.739 nan 8.150 nan 0.000 0.448 365 E N -1.085 119.117 120.200 0.004 0.000 2.285 365 E HA -0.025 4.325 4.350 0.000 0.000 0.194 365 E C 1.541 178.143 176.600 0.004 0.000 0.997 365 E CA 0.893 57.298 56.400 0.008 0.000 0.845 365 E CB -0.227 29.480 29.700 0.012 0.000 0.782 365 E HN 0.441 nan 8.360 nan 0.000 0.491 366 I N 1.093 121.648 120.570 -0.024 0.000 2.584 366 I HA -0.066 4.105 4.170 0.000 0.000 0.255 366 I C 1.910 178.065 176.117 0.064 0.000 1.145 366 I CA 0.801 62.068 61.300 -0.056 0.000 1.462 366 I CB 0.100 37.946 38.000 -0.257 0.000 1.102 366 I HN -0.027 nan 8.210 nan 0.000 0.433 367 K N -0.046 120.388 120.400 0.056 0.000 2.097 367 K HA -0.239 4.081 4.320 0.000 0.000 0.206 367 K C 1.977 178.653 176.600 0.127 0.000 1.049 367 K CA 1.504 57.854 56.287 0.105 0.000 0.933 367 K CB -0.121 32.401 32.500 0.037 0.000 0.717 367 K HN 0.137 nan 8.250 nan 0.000 0.442 368 E N 1.292 121.537 120.200 0.075 0.000 2.150 368 E HA -0.153 4.197 4.350 0.000 0.000 0.193 368 E C 1.718 178.363 176.600 0.074 0.000 0.985 368 E CA 1.193 57.630 56.400 0.061 0.000 0.814 368 E CB 0.114 29.831 29.700 0.030 0.000 0.752 368 E HN 0.157 nan 8.360 nan 0.000 0.466 369 E N -0.619 119.631 120.200 0.082 0.000 2.072 369 E HA -0.158 4.192 4.350 0.000 0.000 0.191 369 E C 1.966 178.660 176.600 0.156 0.000 0.985 369 E CA 0.907 57.371 56.400 0.107 0.000 0.801 369 E CB -0.379 29.333 29.700 0.020 0.000 0.750 369 E HN 0.471 nan 8.360 nan 0.000 0.452 370 Y N 0.955 121.330 120.300 0.126 0.000 2.181 370 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 370 Y C 2.763 178.744 175.900 0.135 0.000 1.146 370 Y CA 1.555 59.739 58.100 0.140 0.000 1.164 370 Y CB -0.069 38.455 38.460 0.107 0.000 0.982 370 Y HN -0.030 nan 8.280 nan 0.000 0.515 371 R N 0.495 121.144 120.500 0.249 0.000 2.070 371 R HA -0.165 4.175 4.340 0.000 0.000 0.233 371 R C 2.306 178.667 176.300 0.102 0.000 1.137 371 R CA 1.572 57.767 56.100 0.159 0.000 0.945 371 R CB -0.193 30.170 30.300 0.105 0.000 0.845 371 R HN 0.250 nan 8.270 nan 0.000 0.430 372 R N -1.121 119.403 120.500 0.039 0.000 2.115 372 R HA -0.124 4.216 4.340 0.000 0.000 0.230 372 R C 2.038 178.260 176.300 -0.131 0.000 1.111 372 R CA 1.674 57.731 56.100 -0.071 0.000 0.976 372 R CB -0.208 29.999 30.300 -0.155 0.000 0.870 372 R HN 0.478 nan 8.270 nan 0.000 0.445 373 H N -0.594 118.469 119.070 -0.011 0.000 2.448 373 H HA 0.095 4.652 4.556 0.001 0.000 0.292 373 H C 1.805 177.092 175.328 -0.068 0.000 1.035 373 H CA 0.829 56.834 56.048 -0.070 0.000 1.349 373 H CB 0.160 29.859 29.762 -0.104 0.000 1.425 373 H HN 0.208 nan 8.280 nan 0.000 0.539 374 N N 0.362 119.176 118.700 0.190 0.000 2.120 374 N HA -0.137 4.603 4.740 0.000 0.000 0.188 374 N C 1.650 177.250 175.510 0.151 0.000 1.024 374 N CA 1.217 54.426 53.050 0.264 0.000 0.852 374 N CB 0.065 38.746 38.487 0.323 0.000 1.003 374 N HN 0.288 nan 8.380 nan 0.000 0.424 375 I N 1.053 121.672 120.570 0.082 0.000 2.179 375 I HA -0.249 3.921 4.170 0.000 0.000 0.242 375 I C 2.708 178.801 176.117 -0.040 0.000 1.088 375 I CA 0.964 62.282 61.300 0.030 0.000 1.357 375 I CB -0.210 37.796 38.000 0.009 0.000 1.051 375 I HN 0.095 nan 8.210 nan 0.000 0.409 376 R N 0.787 121.236 120.500 -0.085 0.000 2.096 376 R HA -0.157 4.184 4.340 0.000 0.000 0.235 376 R C 1.933 178.137 176.300 -0.160 0.000 1.127 376 R CA 1.626 57.655 56.100 -0.119 0.000 0.968 376 R CB -0.022 30.195 30.300 -0.138 0.000 0.861 376 R HN 0.423 nan 8.270 nan 0.000 0.440 377 N N -1.021 117.491 118.700 -0.314 0.000 2.436 377 N HA -0.018 4.722 4.740 0.000 0.000 0.178 377 N C 0.485 175.642 175.510 -0.590 0.000 1.026 377 N CA 0.941 53.605 53.050 -0.644 0.000 0.880 377 N CB 0.282 37.837 38.487 -1.554 0.000 1.061 377 N HN 0.139 nan 8.380 nan 0.000 0.434 378 F N 0.578 120.575 119.950 0.078 0.000 2.724 378 F HA 0.303 4.831 4.527 0.000 0.000 0.310 378 F C 1.158 177.049 175.800 0.152 0.000 1.107 378 F CA -0.876 57.216 58.000 0.153 0.000 1.218 378 F CB -0.305 38.808 39.000 0.189 0.000 1.042 378 F HN -0.197 nan 8.300 nan 0.000 0.540 379 S N 0.389 116.161 115.700 0.119 0.000 2.641 379 S HA 0.573 5.043 4.470 0.000 0.000 0.261 379 S C 1.722 176.059 174.600 -0.438 0.000 1.257 379 S CA -0.082 58.067 58.200 -0.086 0.000 0.983 379 S CB 1.203 64.361 63.200 -0.070 0.000 0.990 379 S HN 0.154 nan 8.310 nan 0.000 0.572 380 A N 0.510 122.772 122.820 -0.931 0.000 1.978 380 A HA 0.123 4.443 4.320 0.000 0.000 0.220 380 A C 1.957 179.262 177.584 -0.465 0.000 1.170 380 A CA 1.605 52.975 52.037 -1.111 0.000 0.636 380 A CB -1.592 16.762 19.000 -1.077 0.000 0.810 380 A HN 1.209 nan 8.150 nan 0.000 0.448 381 G N -0.658 107.967 108.800 -0.292 0.000 3.189 381 G HA2 0.405 4.365 3.960 0.000 0.000 0.225 381 G HA3 0.405 4.365 3.960 0.000 0.000 0.225 381 G C 0.711 175.540 174.900 -0.120 0.000 1.159 381 G CA 0.413 45.413 45.100 -0.166 0.000 0.763 381 G HN 0.729 nan 8.290 nan 0.000 0.549 382 G N 0.123 108.855 108.800 -0.113 0.000 2.491 382 G HA2 0.286 4.246 3.960 0.000 0.000 0.238 382 G HA3 0.286 4.246 3.960 0.000 0.000 0.238 382 G C 1.300 176.177 174.900 -0.039 0.000 1.277 382 G CA 0.278 45.337 45.100 -0.068 0.000 0.851 382 G HN 0.578 nan 8.290 nan 0.000 0.573 383 V N -0.033 119.851 119.914 -0.050 0.000 2.913 383 V HA 0.008 4.128 4.120 0.000 0.000 0.260 383 V C 1.853 177.863 176.094 -0.140 0.000 1.098 383 V CA 1.263 63.509 62.300 -0.091 0.000 1.121 383 V CB -0.912 30.837 31.823 -0.123 0.000 0.714 383 V HN 0.524 nan 8.190 nan 0.000 0.487 384 F N 0.640 120.503 119.950 -0.145 0.000 2.315 384 F HA 0.269 4.796 4.527 0.000 0.000 0.284 384 F C 2.433 178.328 175.800 0.158 0.000 1.049 384 F CA 1.258 59.210 58.000 -0.081 0.000 1.323 384 F CB -0.440 38.364 39.000 -0.326 0.000 1.113 384 F HN 0.103 nan 8.300 nan 0.000 0.544 385 E N 0.503 120.906 120.200 0.338 0.000 2.160 385 E HA -0.218 4.132 4.350 0.000 0.000 0.195 385 E C 2.043 178.735 176.600 0.153 0.000 0.991 385 E CA 1.293 57.886 56.400 0.320 0.000 0.810 385 E CB -0.218 29.670 29.700 0.313 0.000 0.742 385 E HN 0.376 nan 8.360 nan 0.000 0.466 386 Q N -0.118 119.719 119.800 0.062 0.000 2.112 386 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 386 Q C 1.362 177.347 176.000 -0.024 0.000 0.987 386 Q CA 1.652 57.452 55.803 -0.006 0.000 0.858 386 Q CB -0.051 28.664 28.738 -0.037 0.000 0.905 386 Q HN 0.372 nan 8.270 nan 0.000 0.420 387 D N -0.055 120.338 120.400 -0.011 0.000 2.213 387 D HA -0.083 4.557 4.640 0.000 0.000 0.205 387 D C 1.279 177.453 176.300 -0.210 0.000 0.961 387 D CA 0.604 54.544 54.000 -0.100 0.000 0.853 387 D CB -0.102 40.623 40.800 -0.125 0.000 0.967 387 D HN 0.190 nan 8.370 nan 0.000 0.496 388 D N 0.737 121.015 120.400 -0.202 0.000 2.097 388 D HA -0.109 4.531 4.640 0.000 0.000 0.195 388 D C 2.167 177.907 176.300 -0.933 0.000 0.989 388 D CA 1.319 54.929 54.000 -0.650 0.000 0.827 388 D CB -0.431 40.036 40.800 -0.556 0.000 0.966 388 D HN 0.248 nan 8.370 nan 0.000 0.456 389 G N 0.729 109.297 108.800 -0.387 0.000 2.422 389 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 389 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 389 G C 1.597 176.466 174.900 -0.052 0.000 1.146 389 G CA 0.909 45.975 45.100 -0.055 0.000 0.769 389 G HN 0.235 nan 8.290 nan 0.000 0.547 390 E N 1.122 121.259 120.200 -0.106 0.000 2.118 390 E HA -0.107 4.243 4.350 0.000 0.000 0.195 390 E C 2.167 178.697 176.600 -0.116 0.000 0.992 390 E CA 1.696 58.045 56.400 -0.086 0.000 0.804 390 E CB -0.481 29.164 29.700 -0.092 0.000 0.741 390 E HN 0.648 nan 8.360 nan 0.000 0.458 391 N N -0.941 117.635 118.700 -0.207 0.000 2.062 391 N HA -0.133 4.608 4.740 0.000 0.000 0.191 391 N C 1.452 176.890 175.510 -0.120 0.000 1.042 391 N CA 1.124 54.054 53.050 -0.200 0.000 0.845 391 N CB -0.310 38.008 38.487 -0.281 0.000 1.024 391 N HN 0.228 nan 8.380 nan 0.000 0.424 392 W N 1.438 122.616 121.300 -0.204 0.000 2.321 392 W HA -0.089 4.572 4.660 0.000 0.000 0.306 392 W C 2.177 178.531 176.519 -0.275 0.000 1.217 392 W CA 0.311 57.461 57.345 -0.324 0.000 1.257 392 W CB -1.300 28.044 29.460 -0.193 0.000 1.145 392 W HN -0.082 nan 8.180 nan 0.000 0.509 393 V N 0.347 120.316 119.914 0.091 0.000 2.287 393 V HA -0.290 3.830 4.120 0.000 0.000 0.248 393 V C 2.229 178.307 176.094 -0.028 0.000 1.053 393 V CA 2.478 64.803 62.300 0.041 0.000 1.027 393 V CB -0.804 31.052 31.823 0.055 0.000 0.646 393 V HN -0.001 nan 8.190 nan 0.000 0.447 394 E N -0.191 119.975 120.200 -0.057 0.000 2.208 394 E HA -0.099 4.252 4.350 0.000 0.000 0.193 394 E C 1.906 178.440 176.600 -0.110 0.000 0.988 394 E CA 0.935 57.292 56.400 -0.072 0.000 0.828 394 E CB -0.236 29.421 29.700 -0.073 0.000 0.763 394 E HN 0.638 nan 8.360 nan 0.000 0.478 395 I N 0.022 120.476 120.570 -0.193 0.000 2.202 395 I HA -0.261 3.909 4.170 0.000 0.000 0.242 395 I C 2.378 178.363 176.117 -0.219 0.000 1.091 395 I CA 1.124 62.249 61.300 -0.290 0.000 1.368 395 I CB -0.224 37.396 38.000 -0.632 0.000 1.058 395 I HN 0.135 nan 8.210 nan 0.000 0.410 396 Q N 1.308 120.988 119.800 -0.199 0.000 2.124 396 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 396 Q C 2.044 178.038 176.000 -0.010 0.000 0.977 396 Q CA 1.722 57.495 55.803 -0.050 0.000 0.850 396 Q CB -0.113 28.621 28.738 -0.006 0.000 0.901 396 Q HN 0.208 nan 8.270 nan 0.000 0.429 397 K N -0.562 119.824 120.400 -0.023 0.000 2.063 397 K HA -0.088 4.232 4.320 0.000 0.000 0.208 397 K C 1.852 178.450 176.600 -0.003 0.000 1.048 397 K CA 1.899 58.182 56.287 -0.006 0.000 0.928 397 K CB -1.041 31.453 32.500 -0.011 0.000 0.713 397 K HN 0.284 nan 8.250 nan 0.000 0.442 398 G N 0.815 109.602 108.800 -0.021 0.000 2.440 398 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 398 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 398 G C 1.340 176.246 174.900 0.010 0.000 1.154 398 G CA 1.059 46.151 45.100 -0.013 0.000 0.767 398 G HN 0.339 nan 8.290 nan 0.000 0.552 399 L N 0.049 121.285 121.223 0.022 0.000 2.622 399 L HA 0.097 4.438 4.340 0.000 0.000 0.233 399 L C 2.787 179.695 176.870 0.063 0.000 1.156 399 L CA 0.058 54.931 54.840 0.055 0.000 0.866 399 L CB -0.146 41.971 42.059 0.097 0.000 0.980 399 L HN 0.190 nan 8.230 nan 0.000 0.448 400 R N 0.227 120.758 120.500 0.052 0.000 2.193 400 R HA 0.040 4.380 4.340 0.000 0.000 0.213 400 R C 1.241 177.584 176.300 0.072 0.000 1.055 400 R CA 0.445 56.581 56.100 0.060 0.000 0.995 400 R CB -0.182 30.145 30.300 0.046 0.000 0.893 400 R HN 0.303 nan 8.270 nan 0.000 0.459 401 G N -0.379 108.460 108.800 0.064 0.000 2.483 401 G HA2 -0.079 3.881 3.960 0.000 0.000 0.248 401 G HA3 -0.079 3.881 3.960 0.000 0.000 0.248 401 G C 0.026 174.991 174.900 0.109 0.000 1.248 401 G CA -0.409 44.740 45.100 0.082 0.000 0.838 401 G HN 0.184 nan 8.290 nan 0.000 0.566 402 Y N 1.449 121.764 120.300 0.026 0.000 2.163 402 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 402 Y C 2.407 178.323 175.900 0.027 0.000 1.136 402 Y CA 1.818 59.935 58.100 0.028 0.000 1.147 402 Y CB 0.230 38.703 38.460 0.022 0.000 0.987 402 Y HN 0.372 nan 8.280 nan 0.000 0.509 403 K N 0.364 120.670 120.400 -0.156 0.000 2.288 403 K HA 0.092 4.412 4.320 0.000 0.000 0.201 403 K C 2.083 178.590 176.600 -0.155 0.000 1.048 403 K CA 0.847 56.989 56.287 -0.242 0.000 0.956 403 K CB -0.432 32.038 32.500 -0.050 0.000 0.746 403 K HN 0.430 nan 8.250 nan 0.000 0.461 404 A N 1.198 123.971 122.820 -0.079 0.000 2.168 404 A HA -0.073 4.247 4.320 0.000 0.000 0.215 404 A C 1.582 179.140 177.584 -0.043 0.000 1.152 404 A CA 1.069 53.081 52.037 -0.043 0.000 0.716 404 A CB -0.031 18.964 19.000 -0.008 0.000 0.794 404 A HN 0.170 nan 8.150 nan 0.000 0.465 405 K N -0.358 119.991 120.400 -0.086 0.000 2.374 405 K HA 0.060 4.380 4.320 0.000 0.000 0.202 405 K C 1.477 178.009 176.600 -0.114 0.000 1.040 405 K CA 0.684 56.934 56.287 -0.060 0.000 1.085 405 K CB 0.453 32.945 32.500 -0.014 0.000 0.873 405 K HN 0.538 nan 8.250 nan 0.000 0.539 406 S N -0.108 115.475 115.700 -0.195 0.000 2.478 406 S HA 0.069 4.539 4.470 0.000 0.000 0.222 406 S C 0.707 175.241 174.600 -0.110 0.000 1.008 406 S CA -0.076 57.993 58.200 -0.218 0.000 0.928 406 S CB 0.189 63.174 63.200 -0.357 0.000 0.781 406 S HN 0.123 nan 8.310 nan 0.000 0.518 407 Q N 1.466 121.217 119.800 -0.082 0.000 2.365 407 Q HA 0.523 4.864 4.340 0.000 0.000 0.269 407 Q C -2.966 173.011 176.000 -0.038 0.000 1.061 407 Q CA -2.554 53.218 55.803 -0.051 0.000 0.816 407 Q CB 1.872 30.583 28.738 -0.044 0.000 1.325 407 Q HN 0.164 nan 8.270 nan 0.000 0.446 408 P HA 0.025 nan 4.420 nan 0.000 0.269 408 P C -0.850 176.431 177.300 -0.032 0.000 1.209 408 P CA 0.147 63.224 63.100 -0.038 0.000 0.776 408 P CB 0.532 32.210 31.700 -0.037 0.000 0.876 409 L N 1.887 123.088 121.223 -0.037 0.000 2.399 409 L HA 0.333 4.674 4.340 0.000 0.000 0.265 409 L C 0.873 177.724 176.870 -0.032 0.000 1.089 409 L CA -0.609 54.218 54.840 -0.022 0.000 0.802 409 L CB 0.521 42.581 42.059 0.001 0.000 1.180 409 L HN 0.342 nan 8.230 nan 0.000 0.454 410 N N 0.999 119.692 118.700 -0.012 0.000 2.415 410 N HA 0.372 5.113 4.740 0.000 0.000 0.246 410 N C -0.427 175.081 175.510 -0.004 0.000 1.078 410 N CA -0.130 52.915 53.050 -0.008 0.000 0.942 410 N CB 0.925 39.416 38.487 0.006 0.000 1.140 410 N HN 0.679 nan 8.380 nan 0.000 0.501 411 A N 3.640 126.448 122.820 -0.020 0.000 3.154 411 A HA 0.194 4.515 4.320 0.000 0.000 0.310 411 A C 0.543 178.122 177.584 -0.008 0.000 1.093 411 A CA -0.415 51.618 52.037 -0.007 0.000 1.006 411 A CB 0.117 19.105 19.000 -0.020 0.000 1.084 411 A HN 0.816 nan 8.150 nan 0.000 0.549 412 Q N -0.331 119.463 119.800 -0.011 0.000 2.319 412 Q HA 0.231 4.572 4.340 0.000 0.000 0.209 412 Q C 0.501 176.488 176.000 -0.022 0.000 0.884 412 Q CA -0.078 55.716 55.803 -0.015 0.000 0.938 412 Q CB 0.312 29.042 28.738 -0.013 0.000 1.098 412 Q HN 0.796 nan 8.270 nan 0.000 0.517 413 M N 0.601 120.181 119.600 -0.033 0.000 2.303 413 M HA 0.055 4.535 4.480 0.000 0.000 0.350 413 M C 0.511 176.790 176.300 -0.034 0.000 1.518 413 M CA 1.121 56.385 55.300 -0.059 0.000 1.070 413 M CB 0.239 32.765 32.600 -0.123 0.000 1.910 413 M HN 0.432 nan 8.290 nan 0.000 0.458 414 G N 4.245 113.036 108.800 -0.016 0.000 2.221 414 G HA2 -0.252 3.709 3.960 0.000 0.000 0.265 414 G HA3 -0.252 3.709 3.960 0.000 0.000 0.265 414 G C -0.482 174.416 174.900 -0.004 0.000 1.041 414 G CA -0.108 44.996 45.100 0.006 0.000 0.807 414 G HN 0.655 nan 8.290 nan 0.000 0.502 415 L N 0.510 121.727 121.223 -0.009 0.000 2.410 415 L HA 0.558 4.899 4.340 0.000 0.000 0.273 415 L C 1.560 178.426 176.870 -0.008 0.000 1.144 415 L CA 1.348 56.181 54.840 -0.013 0.000 0.863 415 L CB 0.592 42.642 42.059 -0.014 0.000 1.140 415 L HN 1.506 nan 8.230 nan 0.000 0.463 416 G N 4.268 113.062 108.800 -0.010 0.000 2.283 416 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 416 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 416 G C 0.969 175.872 174.900 0.006 0.000 1.029 416 G CA 0.636 45.733 45.100 -0.004 0.000 0.840 416 G HN 0.655 nan 8.290 nan 0.000 0.505 417 R N -0.750 119.756 120.500 0.011 0.000 2.487 417 R HA 0.194 4.534 4.340 0.000 0.000 0.272 417 R C 0.529 176.852 176.300 0.039 0.000 0.928 417 R CA 0.239 56.353 56.100 0.024 0.000 1.077 417 R CB 0.580 30.897 30.300 0.027 0.000 1.265 417 R HN 0.322 nan 8.270 nan 0.000 0.537 418 S N 2.216 117.933 115.700 0.028 0.000 2.554 418 S HA 0.320 4.790 4.470 0.000 0.000 0.278 418 S C -0.155 174.478 174.600 0.056 0.000 1.242 418 S CA -0.487 57.736 58.200 0.039 0.000 1.051 418 S CB 1.496 64.699 63.200 0.005 0.000 0.986 418 S HN 0.173 nan 8.310 nan 0.000 0.502 419 Q N -0.070 119.787 119.800 0.095 0.000 2.377 419 Q HA 0.602 4.942 4.340 0.000 0.000 0.279 419 Q C -0.567 175.527 176.000 0.157 0.000 1.049 419 Q CA -1.137 54.731 55.803 0.108 0.000 0.825 419 Q CB 0.998 29.796 28.738 0.101 0.000 1.401 419 Q HN 0.561 nan 8.270 nan 0.000 0.404 420 T N -1.866 112.772 114.554 0.141 0.000 2.771 420 T HA 0.574 4.925 4.350 0.000 0.000 0.290 420 T C 1.077 175.877 174.700 0.166 0.000 1.005 420 T CA 0.211 62.415 62.100 0.173 0.000 0.944 420 T CB 0.606 69.559 68.868 0.141 0.000 1.147 420 T HN 1.641 nan 8.240 nan 0.000 0.534 421 G N -0.137 108.762 108.800 0.164 0.000 2.147 421 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 421 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 421 G C -0.106 174.876 174.900 0.136 0.000 1.005 421 G CA 0.533 45.706 45.100 0.123 0.000 0.713 421 G HN 1.286 nan 8.290 nan 0.000 0.515 422 H N 0.663 119.810 119.070 0.128 0.000 2.803 422 H HA 0.402 4.959 4.556 0.001 0.000 0.330 422 H C -0.548 174.817 175.328 0.062 0.000 1.057 422 H CA -0.625 55.506 56.048 0.137 0.000 1.458 422 H CB 1.132 31.053 29.762 0.265 0.000 1.470 422 H HN 0.079 nan 8.280 nan 0.000 0.560 423 P HA -0.123 nan 4.420 nan 0.000 0.220 423 P C 0.307 177.576 177.300 -0.052 0.000 1.148 423 P CA 1.126 64.213 63.100 -0.022 0.000 0.803 423 P CB 0.468 32.121 31.700 -0.078 0.000 0.782 424 D N -2.006 118.354 120.400 -0.066 0.000 2.380 424 D HA 0.104 4.744 4.640 0.000 0.000 0.212 424 D C 0.205 176.061 176.300 -0.741 0.000 1.021 424 D CA 0.612 54.280 54.000 -0.554 0.000 0.884 424 D CB 0.180 40.386 40.800 -0.991 0.000 1.001 424 D HN 0.231 nan 8.370 nan 0.000 0.506 425 F N 1.704 121.777 119.950 0.206 0.000 2.539 425 F HA 0.366 4.893 4.527 0.000 0.000 0.318 425 F C -2.264 173.650 175.800 0.190 0.000 1.135 425 F CA -2.339 55.747 58.000 0.144 0.000 0.915 425 F CB 2.340 41.518 39.000 0.298 0.000 1.176 425 F HN -0.312 nan 8.300 nan 0.000 0.440 426 P HA 0.457 nan 4.420 nan 0.000 0.276 426 P C 0.278 177.799 177.300 0.367 0.000 1.244 426 P CA 0.141 63.368 63.100 0.211 0.000 0.801 426 P CB 1.435 33.159 31.700 0.040 0.000 1.006 427 G N 1.290 110.295 108.800 0.341 0.000 2.725 427 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 427 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 427 G C -0.338 174.792 174.900 0.383 0.000 1.357 427 G CA -0.619 44.742 45.100 0.437 0.000 0.866 427 G HN 0.767 nan 8.290 nan 0.000 0.548 428 N N -0.087 118.786 118.700 0.288 0.000 2.423 428 N HA 0.341 5.081 4.740 0.000 0.000 0.275 428 N C -0.143 175.471 175.510 0.172 0.000 1.283 428 N CA 0.410 53.549 53.050 0.149 0.000 0.932 428 N CB 0.410 38.900 38.487 0.004 0.000 1.185 428 N HN 0.736 nan 8.380 nan 0.000 0.483 429 V N 1.997 122.024 119.914 0.187 0.000 2.540 429 V HA 0.779 4.899 4.120 0.000 0.000 0.302 429 V C 0.808 176.952 176.094 0.084 0.000 1.035 429 V CA -0.711 61.683 62.300 0.157 0.000 0.873 429 V CB 1.596 33.566 31.823 0.246 0.000 0.992 429 V HN 0.686 nan 8.190 nan 0.000 0.428 430 G N 1.861 110.650 108.800 -0.018 0.000 3.140 430 G HA2 0.520 4.481 3.960 0.000 0.000 0.271 430 G HA3 0.520 4.481 3.960 0.000 0.000 0.271 430 G C -1.571 173.306 174.900 -0.038 0.000 1.370 430 G CA -0.750 44.354 45.100 0.007 0.000 1.014 430 G HN 0.482 nan 8.290 nan 0.000 0.541 431 Y N 0.019 120.254 120.300 -0.108 0.000 2.480 431 Y HA 0.226 4.777 4.550 0.001 0.000 0.338 431 Y C 1.670 177.418 175.900 -0.252 0.000 1.220 431 Y CA 0.213 58.228 58.100 -0.142 0.000 1.430 431 Y CB 1.471 39.901 38.460 -0.050 0.000 1.311 431 Y HN 0.297 nan 8.280 nan 0.000 0.575 432 V N 6.260 125.571 119.914 -1.004 0.000 2.317 432 V HA -0.300 3.820 4.120 0.000 0.000 0.251 432 V C 0.136 175.712 176.094 -0.863 0.000 1.065 432 V CA 1.859 63.533 62.300 -1.043 0.000 1.049 432 V CB -0.752 30.388 31.823 -1.138 0.000 0.651 432 V HN 0.696 nan 8.190 nan 0.000 0.450 433 Y N 0.997 120.814 120.300 -0.806 0.000 2.714 433 Y HA 0.697 5.247 4.550 0.000 0.000 0.333 433 Y C 0.323 176.089 175.900 -0.222 0.000 1.220 433 Y CA -0.261 57.620 58.100 -0.365 0.000 1.513 433 Y CB -0.286 38.055 38.460 -0.198 0.000 1.435 433 Y HN 0.300 nan 8.280 nan 0.000 0.489 434 A N 1.094 123.871 122.820 -0.072 0.000 2.564 434 A HA 0.781 5.101 4.320 0.000 0.000 0.288 434 A C -0.146 177.410 177.584 -0.048 0.000 1.164 434 A CA -0.882 51.122 52.037 -0.054 0.000 0.712 434 A CB 1.383 20.355 19.000 -0.046 0.000 1.303 434 A HN 0.519 nan 8.150 nan 0.000 0.418 435 E N -0.441 119.738 120.200 -0.035 0.000 2.995 435 E HA 0.097 4.448 4.350 0.000 0.000 0.203 435 E C 0.299 176.891 176.600 -0.013 0.000 0.980 435 E CA -0.094 56.302 56.400 -0.006 0.000 1.172 435 E CB 0.888 30.596 29.700 0.015 0.000 1.088 435 E HN 0.672 nan 8.360 nan 0.000 0.463 436 E N 1.299 121.473 120.200 -0.042 0.000 2.047 436 E HA -0.119 4.231 4.350 0.000 0.000 0.191 436 E C 1.888 178.435 176.600 -0.089 0.000 0.987 436 E CA 1.648 58.011 56.400 -0.063 0.000 0.799 436 E CB -0.017 29.638 29.700 -0.075 0.000 0.752 436 E HN 0.285 nan 8.360 nan 0.000 0.449 437 A N 0.902 123.659 122.820 -0.105 0.000 1.902 437 A HA -0.065 4.255 4.320 0.000 0.000 0.217 437 A C 2.449 179.978 177.584 -0.092 0.000 1.181 437 A CA 2.162 54.119 52.037 -0.132 0.000 0.623 437 A CB -1.094 17.837 19.000 -0.115 0.000 0.818 437 A HN 0.389 nan 8.150 nan 0.000 0.443 438 A N -0.111 122.690 122.820 -0.032 0.000 1.865 438 A HA -0.208 4.112 4.320 0.000 0.000 0.217 438 A C 2.243 179.870 177.584 0.072 0.000 1.191 438 A CA 1.662 53.703 52.037 0.008 0.000 0.623 438 A CB -0.549 18.520 19.000 0.115 0.000 0.826 438 A HN 0.548 nan 8.150 nan 0.000 0.444 439 R N -1.049 119.496 120.500 0.075 0.000 2.105 439 R HA -0.143 4.197 4.340 0.000 0.000 0.239 439 R C 2.351 178.675 176.300 0.040 0.000 1.135 439 R CA 1.237 57.387 56.100 0.083 0.000 0.967 439 R CB -0.655 29.653 30.300 0.013 0.000 0.861 439 R HN 0.563 nan 8.270 nan 0.000 0.442 440 G N 0.602 109.369 108.800 -0.056 0.000 2.408 440 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 440 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 440 G C 1.388 176.197 174.900 -0.151 0.000 1.150 440 G CA 0.354 45.387 45.100 -0.112 0.000 0.776 440 G HN 0.176 nan 8.290 nan 0.000 0.542 441 M N -0.693 118.791 119.600 -0.194 0.000 2.086 441 M HA -0.036 4.445 4.480 0.000 0.000 0.261 441 M C 2.376 178.513 176.300 -0.272 0.000 1.067 441 M CA 1.422 56.549 55.300 -0.289 0.000 1.116 441 M CB -0.129 32.283 32.600 -0.313 0.000 1.348 441 M HN 0.388 nan 8.290 nan 0.000 0.407 442 Y N -1.619 118.648 120.300 -0.055 0.000 2.314 442 Y HA -0.252 4.298 4.550 0.001 0.000 0.293 442 Y C 2.406 178.335 175.900 0.049 0.000 1.129 442 Y CA 1.602 59.683 58.100 -0.032 0.000 1.201 442 Y CB -0.601 37.783 38.460 -0.126 0.000 0.999 442 Y HN 0.442 nan 8.280 nan 0.000 0.541 443 H N -1.083 118.013 119.070 0.044 0.000 2.321 443 H HA -0.199 4.357 4.556 0.000 0.000 0.300 443 H C 2.186 177.436 175.328 -0.131 0.000 1.087 443 H CA 2.287 58.315 56.048 -0.032 0.000 1.319 443 H CB -0.214 29.509 29.762 -0.065 0.000 1.379 443 H HN 0.324 nan 8.280 nan 0.000 0.501 444 H N -1.184 117.673 119.070 -0.354 0.000 2.389 444 H HA -0.119 4.438 4.556 0.000 0.000 0.299 444 H C 2.020 176.982 175.328 -0.610 0.000 1.081 444 H CA 1.778 57.441 56.048 -0.642 0.000 1.345 444 H CB -0.591 28.592 29.762 -0.966 0.000 1.393 444 H HN 0.568 nan 8.280 nan 0.000 0.520 445 W N 0.605 121.514 121.300 -0.650 0.000 2.317 445 W HA -0.300 4.361 4.660 0.000 0.000 0.318 445 W C 2.389 178.723 176.519 -0.308 0.000 1.227 445 W CA 2.253 59.419 57.345 -0.299 0.000 1.269 445 W CB -0.421 29.032 29.460 -0.012 0.000 1.155 445 W HN 0.234 nan 8.180 nan 0.000 0.484 446 M N 1.139 120.614 119.600 -0.208 0.000 2.080 446 M HA -0.224 4.256 4.480 0.000 0.000 0.260 446 M C 2.038 177.998 176.300 -0.566 0.000 1.068 446 M CA 2.025 57.059 55.300 -0.443 0.000 1.109 446 M CB -0.975 31.529 32.600 -0.160 0.000 1.342 446 M HN 0.133 nan 8.290 nan 0.000 0.405 447 R N -0.337 119.807 120.500 -0.594 0.000 2.083 447 R HA -0.160 4.180 4.340 0.000 0.000 0.237 447 R C 2.285 178.247 176.300 -0.563 0.000 1.137 447 R CA 2.050 57.818 56.100 -0.554 0.000 0.951 447 R CB -0.427 29.541 30.300 -0.555 0.000 0.851 447 R HN 0.502 nan 8.270 nan 0.000 0.434 448 M N -0.338 118.832 119.600 -0.716 0.000 2.159 448 M HA -0.151 4.329 4.480 0.000 0.000 0.263 448 M C 2.233 178.206 176.300 -0.545 0.000 1.063 448 M CA 1.384 56.311 55.300 -0.622 0.000 1.110 448 M CB -0.165 32.098 32.600 -0.562 0.000 1.374 448 M HN 0.135 nan 8.290 nan 0.000 0.411 449 M N -0.213 118.983 119.600 -0.673 0.000 2.254 449 M HA -0.081 4.399 4.480 0.000 0.000 0.265 449 M C 2.297 178.330 176.300 -0.445 0.000 1.066 449 M CA 1.610 56.521 55.300 -0.649 0.000 1.123 449 M CB -0.926 31.047 32.600 -1.046 0.000 1.388 449 M HN 0.342 nan 8.290 nan 0.000 0.425 450 S N -1.124 114.333 115.700 -0.406 0.000 2.475 450 S HA 0.100 4.571 4.470 0.000 0.000 0.224 450 S C 0.562 175.031 174.600 -0.218 0.000 1.042 450 S CA -0.228 57.810 58.200 -0.270 0.000 0.935 450 S CB -0.081 62.975 63.200 -0.240 0.000 0.801 450 S HN 0.438 nan 8.310 nan 0.000 0.509 451 E N 3.137 123.183 120.200 -0.257 0.000 2.055 451 E HA 0.255 4.605 4.350 0.000 0.000 0.274 451 E C -1.975 174.483 176.600 -0.238 0.000 0.949 451 E CA -2.327 53.948 56.400 -0.209 0.000 0.775 451 E CB 1.385 30.971 29.700 -0.190 0.000 1.097 451 E HN 0.284 nan 8.360 nan 0.000 0.404 452 P HA -0.086 nan 4.420 nan 0.000 0.225 452 P C 0.380 177.572 177.300 -0.180 0.000 1.156 452 P CA 0.581 63.577 63.100 -0.173 0.000 0.787 452 P CB 0.529 32.164 31.700 -0.107 0.000 0.802 453 S N -1.405 114.211 115.700 -0.141 0.000 2.472 453 S HA 0.288 4.758 4.470 0.000 0.000 0.303 453 S C 0.287 174.856 174.600 -0.051 0.000 1.099 453 S CA -0.747 57.413 58.200 -0.067 0.000 1.077 453 S CB 0.354 63.556 63.200 0.002 0.000 1.031 453 S HN 0.005 nan 8.310 nan 0.000 0.487 454 W N 3.205 124.531 121.300 0.042 0.000 2.465 454 W HA -0.004 4.656 4.660 0.000 0.000 0.268 454 W C 2.356 178.905 176.519 0.049 0.000 1.242 454 W CA 0.599 57.984 57.345 0.067 0.000 1.248 454 W CB -0.095 29.408 29.460 0.072 0.000 1.118 454 W HN 0.915 nan 8.180 nan 0.000 0.587 455 A N 0.068 123.030 122.820 0.237 0.000 1.940 455 A HA -0.268 4.052 4.320 0.000 0.000 0.219 455 A C 1.976 179.631 177.584 0.119 0.000 1.176 455 A CA 2.581 54.706 52.037 0.146 0.000 0.631 455 A CB -1.267 17.790 19.000 0.094 0.000 0.814 455 A HN 0.331 nan 8.150 nan 0.000 0.446 456 T N -3.123 111.491 114.554 0.101 0.000 3.009 456 T HA 0.178 4.528 4.350 0.000 0.000 0.258 456 T C 1.830 176.614 174.700 0.141 0.000 1.063 456 T CA 0.888 63.039 62.100 0.085 0.000 1.139 456 T CB -0.302 68.586 68.868 0.033 0.000 0.890 456 T HN 0.225 nan 8.240 nan 0.000 0.471 457 L N 1.142 122.472 121.223 0.180 0.000 2.109 457 L HA 0.156 4.496 4.340 0.000 0.000 0.207 457 L C 1.381 178.606 176.870 0.592 0.000 1.086 457 L CA 0.434 55.459 54.840 0.309 0.000 0.760 457 L CB -0.318 41.758 42.059 0.029 0.000 0.910 457 L HN 0.422 nan 8.230 nan 0.000 0.437 458 K N 1.577 122.255 120.400 0.463 0.000 2.485 458 K HA 0.092 4.412 4.320 0.000 0.000 0.277 458 K C -2.278 174.161 176.600 -0.268 0.000 0.990 458 K CA -1.196 55.150 56.287 0.099 0.000 0.994 458 K CB -0.388 32.137 32.500 0.042 0.000 0.906 458 K HN -0.078 nan 8.250 nan 0.000 0.488 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.575 63.100 -0.875 0.000 0.800 459 P CB 0.000 31.015 31.700 -1.142 0.000 0.726