REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xr8_1_U DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.571 175.510 0.102 0.000 1.280 18 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 18 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 19 W N 3.138 124.435 121.300 -0.006 0.000 5.898 19 W HA -0.196 4.464 4.660 0.001 0.000 0.431 19 W C 0.520 177.020 176.519 -0.032 0.000 1.754 19 W CA 0.651 57.987 57.345 -0.015 0.000 0.968 19 W CB -1.651 27.803 29.460 -0.011 0.000 2.937 19 W HN 0.116 nan 8.180 nan 0.000 1.266 20 T N -1.059 113.599 114.554 0.174 0.000 2.860 20 T HA 0.240 4.590 4.350 0.001 0.000 0.299 20 T C -0.976 173.787 174.700 0.105 0.000 1.045 20 T CA -0.924 61.235 62.100 0.098 0.000 1.071 20 T CB 1.290 70.182 68.868 0.040 0.000 0.985 20 T HN -0.074 nan 8.240 nan 0.000 0.537 21 P HA -0.125 nan 4.420 nan 0.000 0.218 21 P C 1.439 178.748 177.300 0.015 0.000 1.146 21 P CA 1.111 64.208 63.100 -0.004 0.000 0.813 21 P CB 0.086 31.766 31.700 -0.032 0.000 0.778 22 E N 0.263 120.482 120.200 0.032 0.000 2.031 22 E HA -0.175 4.176 4.350 0.001 0.000 0.193 22 E C 1.965 178.606 176.600 0.068 0.000 0.994 22 E CA 1.731 58.151 56.400 0.033 0.000 0.800 22 E CB -1.125 28.588 29.700 0.021 0.000 0.752 22 E HN 0.094 nan 8.360 nan 0.000 0.447 23 A N 0.185 123.077 122.820 0.120 0.000 2.015 23 A HA -0.055 4.265 4.320 0.001 0.000 0.219 23 A C 2.293 180.067 177.584 0.316 0.000 1.163 23 A CA 1.251 53.412 52.037 0.206 0.000 0.646 23 A CB -0.603 18.505 19.000 0.180 0.000 0.806 23 A HN 0.376 nan 8.150 nan 0.000 0.448 24 I N -0.847 119.862 120.570 0.231 0.000 2.252 24 I HA -0.228 3.942 4.170 0.001 0.000 0.245 24 I C 2.650 178.771 176.117 0.006 0.000 1.102 24 I CA 1.083 62.413 61.300 0.050 0.000 1.385 24 I CB -0.267 37.665 38.000 -0.112 0.000 1.064 24 I HN 0.257 nan 8.210 nan 0.000 0.414 25 R N 0.586 121.090 120.500 0.007 0.000 2.115 25 R HA -0.077 4.264 4.340 0.001 0.000 0.230 25 R C 2.288 178.611 176.300 0.039 0.000 1.111 25 R CA 1.279 57.378 56.100 -0.000 0.000 0.976 25 R CB -0.592 29.704 30.300 -0.007 0.000 0.870 25 R HN 0.429 nan 8.270 nan 0.000 0.445 26 G N 0.730 109.568 108.800 0.064 0.000 2.598 26 G HA2 -0.135 3.825 3.960 0.001 0.000 0.215 26 G HA3 -0.135 3.825 3.960 0.001 0.000 0.215 26 G C 1.356 176.297 174.900 0.068 0.000 1.131 26 G CA 0.095 45.234 45.100 0.065 0.000 0.785 26 G HN 0.136 nan 8.290 nan 0.000 0.539 27 L N -0.110 121.165 121.223 0.086 0.000 2.156 27 L HA 0.098 4.438 4.340 0.001 0.000 0.208 27 L C 0.374 177.255 176.870 0.018 0.000 1.095 27 L CA 0.318 55.199 54.840 0.069 0.000 0.770 27 L CB -0.112 42.009 42.059 0.104 0.000 0.914 27 L HN -0.041 nan 8.230 nan 0.000 0.439 28 V N -0.559 119.384 119.914 0.048 0.000 2.540 28 V HA 0.334 4.454 4.120 0.001 0.000 0.302 28 V C -1.050 175.074 176.094 0.051 0.000 1.035 28 V CA -0.707 61.615 62.300 0.037 0.000 0.873 28 V CB 2.134 34.025 31.823 0.113 0.000 0.992 28 V HN -0.034 nan 8.190 nan 0.000 0.428 29 D N 3.167 123.579 120.400 0.021 0.000 2.389 29 D HA 0.243 4.883 4.640 0.001 0.000 0.256 29 D C 0.880 177.181 176.300 0.002 0.000 1.239 29 D CA -0.390 53.620 54.000 0.018 0.000 0.925 29 D CB 1.873 42.674 40.800 0.002 0.000 1.145 29 D HN 0.719 nan 8.370 nan 0.000 0.542 30 Q N 1.686 121.487 119.800 0.000 0.000 2.297 30 Q HA -0.042 4.298 4.340 0.001 0.000 0.204 30 Q C 0.707 176.674 176.000 -0.055 0.000 0.962 30 Q CA 0.751 56.531 55.803 -0.039 0.000 0.879 30 Q CB 0.346 29.020 28.738 -0.108 0.000 0.947 30 Q HN 0.228 nan 8.270 nan 0.000 0.462 31 E N 2.010 122.180 120.200 -0.049 0.000 2.046 31 E HA -0.086 4.264 4.350 0.001 0.000 0.190 31 E C 1.630 178.214 176.600 -0.027 0.000 0.982 31 E CA 1.169 57.545 56.400 -0.041 0.000 0.800 31 E CB 0.034 29.715 29.700 -0.032 0.000 0.756 31 E HN 0.466 nan 8.360 nan 0.000 0.449 32 K N -0.532 119.856 120.400 -0.021 0.000 2.400 32 K HA 0.096 4.416 4.320 0.001 0.000 0.194 32 K C 0.628 177.216 176.600 -0.021 0.000 1.033 32 K CA 0.527 56.804 56.287 -0.018 0.000 1.021 32 K CB 0.461 32.952 32.500 -0.014 0.000 0.808 32 K HN 0.213 nan 8.250 nan 0.000 0.505 33 G N 2.117 110.903 108.800 -0.024 0.000 2.326 33 G HA2 -0.235 3.725 3.960 0.001 0.000 0.286 33 G HA3 -0.235 3.725 3.960 0.001 0.000 0.286 33 G C -0.428 174.450 174.900 -0.036 0.000 1.096 33 G CA -0.123 44.961 45.100 -0.026 0.000 1.003 33 G HN 0.119 nan 8.290 nan 0.000 0.503 34 L N -0.723 120.474 121.223 -0.043 0.000 2.370 34 L HA 0.812 5.152 4.340 0.001 0.000 0.266 34 L C 0.237 177.048 176.870 -0.098 0.000 1.002 34 L CA -1.189 53.616 54.840 -0.058 0.000 0.818 34 L CB 2.237 44.272 42.059 -0.039 0.000 1.325 34 L HN 0.124 nan 8.230 nan 0.000 0.418 35 L N 1.408 122.553 121.223 -0.129 0.000 2.410 35 L HA 0.397 4.737 4.340 0.001 0.000 0.270 35 L C -0.939 175.839 176.870 -0.152 0.000 0.983 35 L CA -0.657 54.055 54.840 -0.213 0.000 0.822 35 L CB 2.320 44.159 42.059 -0.365 0.000 1.285 35 L HN 0.473 nan 8.230 nan 0.000 0.409 36 D N 4.458 124.769 120.400 -0.149 0.000 2.339 36 D HA 0.149 4.789 4.640 0.001 0.000 0.256 36 D C -1.711 174.507 176.300 -0.138 0.000 1.214 36 D CA -1.700 52.245 54.000 -0.093 0.000 0.877 36 D CB 1.835 42.616 40.800 -0.032 0.000 1.111 36 D HN 0.204 nan 8.370 nan 0.000 0.478 37 P HA -0.107 nan 4.420 nan 0.000 0.222 37 P C 0.958 178.274 177.300 0.027 0.000 1.147 37 P CA 0.798 63.924 63.100 0.044 0.000 0.790 37 P CB 0.023 31.766 31.700 0.072 0.000 0.780 38 R N 0.793 121.289 120.500 -0.007 0.000 2.339 38 R HA 0.033 4.373 4.340 0.001 0.000 0.199 38 R C 1.820 178.080 176.300 -0.067 0.000 1.018 38 R CA 0.674 56.792 56.100 0.032 0.000 1.036 38 R CB -1.315 29.059 30.300 0.122 0.000 0.899 38 R HN 0.309 nan 8.270 nan 0.000 0.473 39 I N -2.751 117.637 120.570 -0.303 0.000 2.676 39 I HA -0.122 4.048 4.170 0.001 0.000 0.259 39 I C 0.914 176.669 176.117 -0.604 0.000 1.194 39 I CA 0.944 61.926 61.300 -0.531 0.000 1.473 39 I CB -0.325 37.110 38.000 -0.942 0.000 1.096 39 I HN -0.058 nan 8.210 nan 0.000 0.443 40 Y N 0.988 121.122 120.300 -0.277 0.000 2.478 40 Y HA 0.461 5.011 4.550 0.001 0.000 0.261 40 Y C 2.446 178.292 175.900 -0.091 0.000 1.127 40 Y CA 0.313 58.236 58.100 -0.295 0.000 1.288 40 Y CB 0.196 38.444 38.460 -0.354 0.000 1.084 40 Y HN 0.196 nan 8.280 nan 0.000 0.530 41 A N -1.260 121.620 122.820 0.100 0.000 2.211 41 A HA 0.040 4.360 4.320 0.001 0.000 0.208 41 A C 0.379 178.026 177.584 0.104 0.000 1.250 41 A CA -0.189 51.913 52.037 0.109 0.000 0.935 41 A CB 0.162 19.234 19.000 0.121 0.000 0.982 41 A HN 0.150 nan 8.150 nan 0.000 0.490 42 D N 0.352 120.820 120.400 0.113 0.000 2.371 42 D HA 0.098 4.738 4.640 0.001 0.000 0.256 42 D C 0.856 177.260 176.300 0.174 0.000 1.193 42 D CA 0.124 54.220 54.000 0.161 0.000 0.881 42 D CB 1.340 42.260 40.800 0.199 0.000 1.143 42 D HN 0.263 nan 8.370 nan 0.000 0.473 43 Q N 2.636 122.542 119.800 0.177 0.000 2.079 43 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 43 Q C 1.920 178.058 176.000 0.229 0.000 0.974 43 Q CA 2.046 57.961 55.803 0.186 0.000 0.840 43 Q CB -0.188 28.634 28.738 0.141 0.000 0.898 43 Q HN 0.505 nan 8.270 nan 0.000 0.430 44 S N -0.632 115.203 115.700 0.225 0.000 2.406 44 S HA -0.049 4.421 4.470 0.001 0.000 0.228 44 S C 1.931 176.593 174.600 0.103 0.000 1.020 44 S CA 0.801 59.129 58.200 0.214 0.000 0.965 44 S CB -0.459 62.939 63.200 0.330 0.000 0.798 44 S HN 0.437 nan 8.310 nan 0.000 0.488 45 L N -0.375 120.856 121.223 0.013 0.000 2.217 45 L HA 0.011 4.351 4.340 0.001 0.000 0.211 45 L C 2.541 179.461 176.870 0.082 0.000 1.107 45 L CA 1.307 56.056 54.840 -0.152 0.000 0.783 45 L CB -0.461 41.449 42.059 -0.249 0.000 0.919 45 L HN 0.376 nan 8.230 nan 0.000 0.442 46 Y N 1.123 121.474 120.300 0.085 0.000 2.263 46 Y HA -0.224 4.326 4.550 0.000 0.000 0.292 46 Y C 2.315 178.298 175.900 0.139 0.000 1.130 46 Y CA 1.582 59.781 58.100 0.166 0.000 1.179 46 Y CB -0.018 38.534 38.460 0.154 0.000 0.998 46 Y HN 0.181 nan 8.280 nan 0.000 0.532 47 E N -0.413 119.806 120.200 0.032 0.000 2.204 47 E HA -0.153 4.197 4.350 0.001 0.000 0.194 47 E C 1.966 178.515 176.600 -0.085 0.000 0.989 47 E CA 0.679 57.045 56.400 -0.056 0.000 0.824 47 E CB -0.070 29.662 29.700 0.053 0.000 0.756 47 E HN 0.331 nan 8.360 nan 0.000 0.477 48 L N 1.183 122.364 121.223 -0.070 0.000 2.056 48 L HA -0.133 4.207 4.340 0.001 0.000 0.207 48 L C 2.066 178.874 176.870 -0.105 0.000 1.078 48 L CA 1.675 56.454 54.840 -0.102 0.000 0.749 48 L CB -0.906 41.059 42.059 -0.156 0.000 0.901 48 L HN 0.173 nan 8.230 nan 0.000 0.433 49 E N -0.286 119.882 120.200 -0.054 0.000 2.070 49 E HA -0.249 4.101 4.350 0.001 0.000 0.197 49 E C 2.326 178.984 176.600 0.097 0.000 1.004 49 E CA 1.064 57.501 56.400 0.062 0.000 0.805 49 E CB -0.127 29.780 29.700 0.344 0.000 0.744 49 E HN 0.413 nan 8.360 nan 0.000 0.451 50 L N 0.632 121.831 121.223 -0.041 0.000 2.083 50 L HA -0.207 4.133 4.340 0.001 0.000 0.209 50 L C 2.667 179.550 176.870 0.022 0.000 1.083 50 L CA 1.243 56.077 54.840 -0.011 0.000 0.752 50 L CB -0.364 41.567 42.059 -0.213 0.000 0.899 50 L HN 0.235 nan 8.230 nan 0.000 0.433 51 E N -0.028 120.151 120.200 -0.036 0.000 2.042 51 E HA -0.124 4.226 4.350 0.001 0.000 0.189 51 E C 2.276 178.851 176.600 -0.041 0.000 0.974 51 E CA 0.393 56.769 56.400 -0.040 0.000 0.806 51 E CB 0.267 29.930 29.700 -0.061 0.000 0.769 51 E HN 0.291 nan 8.360 nan 0.000 0.451 52 R N 0.121 120.568 120.500 -0.088 0.000 2.173 52 R HA 0.067 4.407 4.340 0.001 0.000 0.208 52 R C 2.112 178.323 176.300 -0.149 0.000 1.035 52 R CA 0.497 56.508 56.100 -0.148 0.000 1.004 52 R CB 0.260 30.425 30.300 -0.226 0.000 0.917 52 R HN 0.181 nan 8.270 nan 0.000 0.462 53 V N -0.611 119.221 119.914 -0.137 0.000 2.735 53 V HA 0.024 4.144 4.120 0.001 0.000 0.234 53 V C 1.708 177.652 176.094 -0.251 0.000 1.121 53 V CA 0.869 63.043 62.300 -0.210 0.000 1.160 53 V CB -0.401 31.227 31.823 -0.326 0.000 0.908 53 V HN -0.008 nan 8.190 nan 0.000 0.495 54 F N 1.709 121.621 119.950 -0.063 0.000 2.456 54 F HA 0.141 4.669 4.527 0.000 0.000 0.298 54 F C 2.328 178.167 175.800 0.066 0.000 1.104 54 F CA 1.173 59.138 58.000 -0.058 0.000 1.435 54 F CB -0.725 38.192 39.000 -0.139 0.000 1.078 54 F HN 0.242 nan 8.300 nan 0.000 0.546 55 G N 0.460 109.386 108.800 0.210 0.000 2.598 55 G HA2 -0.138 3.823 3.960 0.001 0.000 0.215 55 G HA3 -0.138 3.823 3.960 0.001 0.000 0.215 55 G C 1.416 176.469 174.900 0.255 0.000 1.131 55 G CA 0.562 45.791 45.100 0.216 0.000 0.785 55 G HN 0.469 nan 8.290 nan 0.000 0.539 56 R N -1.219 119.407 120.500 0.209 0.000 2.496 56 R HA 0.302 4.643 4.340 0.001 0.000 0.369 56 R C -0.262 176.202 176.300 0.273 0.000 0.896 56 R CA -0.244 56.018 56.100 0.271 0.000 1.147 56 R CB 0.108 30.683 30.300 0.459 0.000 1.697 56 R HN 0.066 nan 8.270 nan 0.000 0.518 57 S N 0.895 116.689 115.700 0.157 0.000 2.646 57 S HA 0.322 4.792 4.470 0.001 0.000 0.276 57 S C -0.938 173.553 174.600 -0.181 0.000 1.222 57 S CA -0.624 57.663 58.200 0.146 0.000 1.014 57 S CB 0.647 63.977 63.200 0.217 0.000 0.991 57 S HN 0.211 nan 8.310 nan 0.000 0.533 58 W N 2.214 123.283 121.300 -0.385 0.000 2.356 58 W HA 0.466 5.126 4.660 0.001 0.000 0.311 58 W C -0.539 175.984 176.519 0.007 0.000 1.328 58 W CA -0.248 56.892 57.345 -0.342 0.000 1.251 58 W CB 0.058 29.064 29.460 -0.757 0.000 1.280 58 W HN 0.281 nan 8.180 nan 0.000 0.524 59 L N 5.018 126.432 121.223 0.317 0.000 2.362 59 L HA 0.426 4.766 4.340 0.001 0.000 0.275 59 L C -0.331 176.709 176.870 0.283 0.000 0.998 59 L CA -1.365 53.643 54.840 0.280 0.000 0.820 59 L CB 1.329 43.455 42.059 0.112 0.000 1.270 59 L HN 0.225 nan 8.230 nan 0.000 0.415 60 L N 3.324 124.646 121.223 0.166 0.000 2.416 60 L HA 0.177 4.517 4.340 0.001 0.000 0.272 60 L C 0.397 177.214 176.870 -0.088 0.000 1.161 60 L CA 0.559 55.282 54.840 -0.195 0.000 0.845 60 L CB 0.502 42.412 42.059 -0.247 0.000 1.119 60 L HN 0.612 nan 8.230 nan 0.000 0.464 61 L N 4.538 125.696 121.223 -0.109 0.000 2.701 61 L HA 0.505 4.845 4.340 0.001 0.000 0.238 61 L C 0.921 177.763 176.870 -0.047 0.000 1.106 61 L CA 0.382 55.187 54.840 -0.059 0.000 0.898 61 L CB -0.045 41.970 42.059 -0.073 0.000 1.188 61 L HN 0.924 nan 8.230 nan 0.000 0.508 62 G N -0.966 107.824 108.800 -0.017 0.000 2.240 62 G HA2 -0.044 3.916 3.960 0.001 0.000 0.199 62 G HA3 -0.044 3.916 3.960 0.001 0.000 0.199 62 G C -1.601 173.413 174.900 0.189 0.000 1.342 62 G CA -0.657 44.457 45.100 0.024 0.000 1.145 62 G HN 0.051 nan 8.290 nan 0.000 0.477 63 H N 0.610 119.781 119.070 0.168 0.000 2.797 63 H HA 0.493 5.050 4.556 0.001 0.000 0.372 63 H C 0.979 176.290 175.328 -0.030 0.000 1.168 63 H CA -0.054 56.003 56.048 0.015 0.000 1.163 63 H CB 2.224 31.916 29.762 -0.116 0.000 1.778 63 H HN 0.626 nan 8.280 nan 0.000 0.551 64 E N 0.873 120.901 120.200 -0.286 0.000 2.204 64 E HA -0.140 4.211 4.350 0.001 0.000 0.195 64 E C 1.716 178.344 176.600 0.047 0.000 0.990 64 E CA 1.409 57.749 56.400 -0.099 0.000 0.821 64 E CB 0.277 29.873 29.700 -0.173 0.000 0.750 64 E HN 0.577 nan 8.360 nan 0.000 0.477 65 S N -0.109 115.714 115.700 0.206 0.000 2.474 65 S HA -0.144 4.326 4.470 0.001 0.000 0.235 65 S C 1.497 176.081 174.600 -0.027 0.000 0.997 65 S CA 0.789 59.029 58.200 0.068 0.000 0.949 65 S CB -0.440 62.768 63.200 0.013 0.000 0.766 65 S HN 0.396 nan 8.310 nan 0.000 0.517 66 H N 1.079 120.177 119.070 0.047 0.000 2.457 66 H HA 0.126 4.683 4.556 0.001 0.000 0.294 66 H C 0.679 175.986 175.328 -0.035 0.000 1.064 66 H CA 1.082 57.109 56.048 -0.035 0.000 1.330 66 H CB 0.167 29.872 29.762 -0.095 0.000 1.395 66 H HN 0.478 nan 8.280 nan 0.000 0.541 67 V N -1.746 118.228 119.914 0.100 0.000 2.383 67 V HA 0.249 4.369 4.120 0.001 0.000 0.261 67 V C -2.545 173.577 176.094 0.047 0.000 0.987 67 V CA -1.584 60.754 62.300 0.062 0.000 0.853 67 V CB 1.463 33.333 31.823 0.077 0.000 1.095 67 V HN 0.010 nan 8.190 nan 0.000 0.461 68 P HA 0.093 nan 4.420 nan 0.000 0.215 68 P C 0.450 177.767 177.300 0.028 0.000 1.160 68 P CA 1.128 64.244 63.100 0.026 0.000 0.869 68 P CB 0.389 32.100 31.700 0.017 0.000 0.782 69 E N -0.288 119.928 120.200 0.028 0.000 2.314 69 E HA 0.179 4.529 4.350 0.001 0.000 0.262 69 E C 0.008 176.636 176.600 0.046 0.000 1.093 69 E CA -0.240 56.178 56.400 0.030 0.000 0.908 69 E CB -0.329 29.384 29.700 0.022 0.000 1.091 69 E HN -0.088 nan 8.360 nan 0.000 0.425 70 T N 0.984 115.564 114.554 0.045 0.000 2.831 70 T HA 0.262 4.613 4.350 0.001 0.000 0.291 70 T C 1.110 175.854 174.700 0.073 0.000 0.981 70 T CA 1.201 63.336 62.100 0.057 0.000 1.174 70 T CB -0.067 68.826 68.868 0.043 0.000 0.929 70 T HN 0.712 nan 8.240 nan 0.000 0.532 71 G N 3.619 112.485 108.800 0.110 0.000 2.176 71 G HA2 -0.212 3.749 3.960 0.001 0.000 0.253 71 G HA3 -0.212 3.749 3.960 0.001 0.000 0.253 71 G C -0.133 174.902 174.900 0.225 0.000 0.979 71 G CA -0.305 44.885 45.100 0.149 0.000 0.641 71 G HN 0.689 nan 8.290 nan 0.000 0.530 72 D N 0.780 121.274 120.400 0.157 0.000 2.425 72 D HA 0.515 5.156 4.640 0.001 0.000 0.247 72 D C 0.620 177.042 176.300 0.202 0.000 1.147 72 D CA 0.445 54.508 54.000 0.105 0.000 0.879 72 D CB 0.257 41.074 40.800 0.029 0.000 1.179 72 D HN 0.480 nan 8.370 nan 0.000 0.456 73 F N 0.720 120.745 119.950 0.125 0.000 2.579 73 F HA 0.731 5.259 4.527 0.001 0.000 0.324 73 F C -1.377 174.461 175.800 0.064 0.000 1.058 73 F CA -1.506 56.573 58.000 0.132 0.000 0.944 73 F CB 1.158 40.322 39.000 0.273 0.000 1.245 73 F HN 0.096 nan 8.300 nan 0.000 0.477 74 L N 2.679 124.026 121.223 0.206 0.000 2.491 74 L HA 0.775 5.115 4.340 0.001 0.000 0.267 74 L C -0.999 175.934 176.870 0.106 0.000 0.971 74 L CA -0.596 54.294 54.840 0.083 0.000 0.857 74 L CB 1.486 43.527 42.059 -0.029 0.000 1.226 74 L HN 1.031 nan 8.230 nan 0.000 0.408 75 A N 3.458 126.371 122.820 0.154 0.000 2.347 75 A HA 0.652 4.973 4.320 0.001 0.000 0.287 75 A C 0.152 177.793 177.584 0.094 0.000 1.199 75 A CA 0.417 52.483 52.037 0.048 0.000 0.851 75 A CB 0.443 19.481 19.000 0.065 0.000 1.118 75 A HN 0.775 nan 8.150 nan 0.000 0.525 76 T N 1.297 115.807 114.554 -0.074 0.000 2.551 76 T HA 0.714 5.064 4.350 0.001 0.000 0.249 76 T C -1.338 173.051 174.700 -0.519 0.000 0.851 76 T CA -0.270 61.752 62.100 -0.130 0.000 1.149 76 T CB 0.460 69.301 68.868 -0.046 0.000 1.456 76 T HN 0.480 nan 8.240 nan 0.000 0.514 77 Y N -0.167 119.766 120.300 -0.611 0.000 2.581 77 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 77 Y C -0.271 175.444 175.900 -0.309 0.000 1.036 77 Y CA -0.929 56.818 58.100 -0.588 0.000 1.042 77 Y CB 2.310 40.111 38.460 -1.099 0.000 1.289 77 Y HN 0.408 nan 8.280 nan 0.000 0.471 78 M N 2.494 122.103 119.600 0.015 0.000 2.031 78 M HA 0.424 4.905 4.480 0.001 0.000 0.273 78 M C 0.327 176.699 176.300 0.119 0.000 0.904 78 M CA -0.118 55.237 55.300 0.092 0.000 0.963 78 M CB 1.344 34.014 32.600 0.116 0.000 1.707 78 M HN 0.971 nan 8.290 nan 0.000 0.427 79 G N 2.358 111.127 108.800 -0.053 0.000 2.543 79 G HA2 -0.248 3.712 3.960 0.001 0.000 0.286 79 G HA3 -0.248 3.712 3.960 0.001 0.000 0.286 79 G C 0.219 174.977 174.900 -0.237 0.000 1.153 79 G CA 0.290 45.168 45.100 -0.370 0.000 0.968 79 G HN 0.704 nan 8.290 nan 0.000 0.544 80 E N 1.496 121.623 120.200 -0.123 0.000 2.501 80 E HA 0.180 4.531 4.350 0.001 0.000 0.200 80 E C -0.696 176.005 176.600 0.168 0.000 1.016 80 E CA -0.171 56.219 56.400 -0.015 0.000 0.921 80 E CB 0.399 30.082 29.700 -0.029 0.000 1.034 80 E HN 0.414 nan 8.360 nan 0.000 0.468 81 D N 3.487 123.976 120.400 0.148 0.000 2.313 81 D HA 0.125 4.766 4.640 0.001 0.000 0.239 81 D C -2.287 173.972 176.300 -0.067 0.000 1.142 81 D CA -1.648 52.400 54.000 0.079 0.000 0.847 81 D CB 1.354 42.218 40.800 0.107 0.000 1.082 81 D HN 0.006 nan 8.370 nan 0.000 0.480 82 P HA 0.018 nan 4.420 nan 0.000 0.276 82 P C -0.236 176.821 177.300 -0.405 0.000 1.243 82 P CA -0.305 62.346 63.100 -0.748 0.000 0.768 82 P CB 1.095 32.477 31.700 -0.530 0.000 0.856 83 V N 1.794 121.439 119.914 -0.449 0.000 3.001 83 V HA 0.659 4.779 4.120 0.001 0.000 0.314 83 V C -0.661 175.170 176.094 -0.439 0.000 1.099 83 V CA -1.111 60.986 62.300 -0.339 0.000 0.989 83 V CB 2.276 33.962 31.823 -0.228 0.000 1.040 83 V HN 0.195 nan 8.190 nan 0.000 0.434 84 V N 3.895 123.418 119.914 -0.652 0.000 2.357 84 V HA 0.491 4.611 4.120 0.001 0.000 0.284 84 V C 0.020 175.781 176.094 -0.555 0.000 1.018 84 V CA -0.308 61.566 62.300 -0.709 0.000 0.841 84 V CB 1.309 32.375 31.823 -1.261 0.000 0.991 84 V HN 1.032 nan 8.190 nan 0.000 0.437 85 M N 6.073 125.532 119.600 -0.236 0.000 2.157 85 M HA 0.761 5.241 4.480 0.001 0.000 0.354 85 M C -1.315 175.013 176.300 0.047 0.000 1.170 85 M CA -0.266 54.976 55.300 -0.097 0.000 1.060 85 M CB 1.437 34.005 32.600 -0.052 0.000 1.615 85 M HN 0.578 nan 8.290 nan 0.000 0.460 86 V N 5.479 125.460 119.914 0.110 0.000 2.777 86 V HA 0.558 4.678 4.120 0.001 0.000 0.306 86 V C -1.331 174.880 176.094 0.196 0.000 1.112 86 V CA -0.798 61.646 62.300 0.240 0.000 0.917 86 V CB 2.212 34.281 31.823 0.410 0.000 1.018 86 V HN 1.012 nan 8.190 nan 0.000 0.426 87 R N 4.969 125.573 120.500 0.173 0.000 2.438 87 R HA 0.519 4.859 4.340 0.001 0.000 0.287 87 R C -0.044 176.334 176.300 0.131 0.000 1.077 87 R CA 0.069 56.243 56.100 0.125 0.000 1.034 87 R CB 0.832 31.188 30.300 0.094 0.000 0.993 87 R HN 0.789 nan 8.270 nan 0.000 0.459 88 Q N 2.575 122.436 119.800 0.103 0.000 2.169 88 Q HA 0.159 4.499 4.340 0.001 0.000 0.234 88 Q C 0.437 176.477 176.000 0.066 0.000 0.980 88 Q CA -0.631 55.227 55.803 0.093 0.000 0.941 88 Q CB 0.839 29.628 28.738 0.084 0.000 1.199 88 Q HN 0.486 nan 8.270 nan 0.000 0.496 89 K N 1.132 121.565 120.400 0.055 0.000 2.063 89 K HA -0.160 4.160 4.320 0.001 0.000 0.208 89 K C 0.786 177.405 176.600 0.032 0.000 1.048 89 K CA 1.843 58.154 56.287 0.039 0.000 0.928 89 K CB -0.057 32.462 32.500 0.031 0.000 0.713 89 K HN 0.628 nan 8.250 nan 0.000 0.442 90 D N -0.117 120.303 120.400 0.033 0.000 2.413 90 D HA -0.020 4.620 4.640 0.001 0.000 0.237 90 D C -0.397 175.918 176.300 0.025 0.000 1.171 90 D CA 0.092 54.107 54.000 0.025 0.000 0.839 90 D CB 0.184 40.998 40.800 0.023 0.000 0.950 90 D HN 0.027 nan 8.370 nan 0.000 0.499 91 K N -0.426 119.991 120.400 0.030 0.000 3.274 91 K HA -0.169 4.152 4.320 0.001 0.000 0.300 91 K C 0.186 176.803 176.600 0.029 0.000 1.230 91 K CA 0.992 57.295 56.287 0.027 0.000 0.884 91 K CB -2.517 29.993 32.500 0.017 0.000 1.242 91 K HN 0.612 nan 8.250 nan 0.000 0.467 92 S N -0.216 115.507 115.700 0.038 0.000 2.713 92 S HA 0.780 5.250 4.470 0.001 0.000 0.283 92 S C 0.377 175.012 174.600 0.058 0.000 1.161 92 S CA -1.017 57.208 58.200 0.042 0.000 0.999 92 S CB 2.066 65.291 63.200 0.043 0.000 1.039 92 S HN 0.201 nan 8.310 nan 0.000 0.548 93 I N 0.807 121.412 120.570 0.059 0.000 2.406 93 I HA 0.458 4.628 4.170 0.001 0.000 0.290 93 I C -0.173 175.994 176.117 0.083 0.000 0.999 93 I CA -0.575 60.768 61.300 0.072 0.000 1.124 93 I CB 1.896 39.928 38.000 0.053 0.000 1.289 93 I HN 0.564 nan 8.210 nan 0.000 0.441 94 K N 4.856 125.325 120.400 0.115 0.000 2.259 94 K HA 0.743 5.063 4.320 0.001 0.000 0.252 94 K C -1.340 175.337 176.600 0.129 0.000 0.936 94 K CA -0.776 55.594 56.287 0.139 0.000 0.810 94 K CB 2.906 35.521 32.500 0.192 0.000 1.143 94 K HN 0.259 nan 8.250 nan 0.000 0.427 95 V N 4.705 124.662 119.914 0.072 0.000 2.444 95 V HA 0.495 4.615 4.120 0.001 0.000 0.294 95 V C -0.934 175.170 176.094 0.016 0.000 1.022 95 V CA -0.810 61.448 62.300 -0.069 0.000 0.850 95 V CB 0.575 32.290 31.823 -0.179 0.000 0.992 95 V HN 0.676 nan 8.190 nan 0.000 0.426 96 F N 3.397 123.312 119.950 -0.058 0.000 2.603 96 F HA 0.841 5.368 4.527 0.000 0.000 0.317 96 F C -0.847 174.987 175.800 0.058 0.000 1.066 96 F CA -1.689 56.326 58.000 0.025 0.000 0.941 96 F CB 1.304 40.299 39.000 -0.008 0.000 1.291 96 F HN 0.332 nan 8.300 nan 0.000 0.472 97 L N 2.618 124.064 121.223 0.372 0.000 2.490 97 L HA 0.194 4.535 4.340 0.001 0.000 0.274 97 L C 0.668 177.560 176.870 0.036 0.000 1.201 97 L CA 0.392 55.353 54.840 0.202 0.000 0.869 97 L CB 0.005 42.136 42.059 0.120 0.000 1.123 97 L HN 0.790 nan 8.230 nan 0.000 0.484 98 N N 4.055 122.685 118.700 -0.118 0.000 2.623 98 N HA 0.047 4.787 4.740 0.001 0.000 0.263 98 N C -0.869 174.584 175.510 -0.094 0.000 1.218 98 N CA 0.212 53.158 53.050 -0.173 0.000 0.949 98 N CB -0.188 38.138 38.487 -0.268 0.000 1.270 98 N HN 0.659 nan 8.380 nan 0.000 0.507 99 Q N 0.480 120.256 119.800 -0.041 0.000 2.292 99 Q HA 0.223 4.564 4.340 0.001 0.000 0.270 99 Q C -1.173 174.830 176.000 0.005 0.000 1.024 99 Q CA -0.662 55.133 55.803 -0.015 0.000 0.768 99 Q CB 1.681 30.413 28.738 -0.011 0.000 1.250 99 Q HN 0.316 nan 8.270 nan 0.000 0.447 100 C N 4.850 124.171 119.300 0.034 0.000 2.576 100 C HA 0.305 4.765 4.460 0.001 0.000 0.401 100 C C 1.412 176.487 174.990 0.142 0.000 1.314 100 C CA -0.198 58.888 59.018 0.113 0.000 1.855 100 C CB -0.251 27.593 27.740 0.174 0.000 2.537 100 C HN 0.983 nan 8.230 nan 0.000 0.578 101 R N 2.267 122.924 120.500 0.261 0.000 2.339 101 R HA -0.053 4.287 4.340 0.001 0.000 0.199 101 R C 1.931 178.341 176.300 0.183 0.000 1.018 101 R CA 0.464 56.749 56.100 0.309 0.000 1.036 101 R CB -0.370 30.268 30.300 0.563 0.000 0.899 101 R HN 0.861 nan 8.270 nan 0.000 0.473 102 H N 0.521 119.442 119.070 -0.248 0.000 2.256 102 H HA -0.031 4.525 4.556 0.001 0.000 0.301 102 H C 0.950 176.105 175.328 -0.289 0.000 1.062 102 H CA 1.463 57.155 56.048 -0.593 0.000 1.283 102 H CB 0.483 29.412 29.762 -1.388 0.000 1.379 102 H HN -0.059 nan 8.280 nan 0.000 0.493 103 R N -0.976 119.368 120.500 -0.260 0.000 2.592 103 R HA 0.175 4.515 4.340 0.001 0.000 0.439 103 R C 0.380 176.706 176.300 0.044 0.000 0.995 103 R CA 0.696 56.695 56.100 -0.168 0.000 1.141 103 R CB 0.522 30.685 30.300 -0.228 0.000 1.495 103 R HN 0.660 nan 8.270 nan 0.000 0.579 104 G N 0.348 109.182 108.800 0.056 0.000 2.194 104 G HA2 -0.306 3.654 3.960 0.001 0.000 0.236 104 G HA3 -0.306 3.654 3.960 0.001 0.000 0.236 104 G C 0.095 175.044 174.900 0.082 0.000 0.987 104 G CA 0.173 45.313 45.100 0.066 0.000 0.635 104 G HN 0.263 nan 8.290 nan 0.000 0.520 105 M N 1.578 121.261 119.600 0.139 0.000 2.252 105 M HA 0.424 4.904 4.480 0.001 0.000 0.329 105 M C 0.882 177.219 176.300 0.062 0.000 1.101 105 M CA -0.415 54.954 55.300 0.115 0.000 1.117 105 M CB 0.253 32.968 32.600 0.191 0.000 1.563 105 M HN 0.320 nan 8.290 nan 0.000 0.445 106 R N 3.902 124.418 120.500 0.027 0.000 2.449 106 R HA 0.143 4.483 4.340 0.001 0.000 0.296 106 R C 0.560 176.865 176.300 0.009 0.000 1.047 106 R CA 0.035 56.131 56.100 -0.006 0.000 1.018 106 R CB 0.125 30.415 30.300 -0.017 0.000 0.962 106 R HN 0.919 nan 8.270 nan 0.000 0.428 107 I N 2.701 123.252 120.570 -0.033 0.000 2.296 107 I HA -0.117 4.053 4.170 0.001 0.000 0.242 107 I C 0.976 177.086 176.117 -0.013 0.000 1.087 107 I CA 0.529 61.823 61.300 -0.010 0.000 1.393 107 I CB 0.106 38.029 38.000 -0.128 0.000 1.093 107 I HN 0.524 nan 8.210 nan 0.000 0.421 108 C N 2.254 121.459 119.300 -0.158 0.000 2.255 108 C HA 0.372 4.832 4.460 0.001 0.000 0.326 108 C C 1.330 176.280 174.990 -0.067 0.000 1.258 108 C CA -0.522 58.390 59.018 -0.176 0.000 1.676 108 C CB -0.327 27.101 27.740 -0.520 0.000 2.314 108 C HN 0.372 nan 8.230 nan 0.000 0.509 109 R N 3.148 123.661 120.500 0.022 0.000 2.509 109 R HA 0.196 4.536 4.340 0.001 0.000 0.300 109 R C 0.384 176.744 176.300 0.100 0.000 0.985 109 R CA 0.011 56.142 56.100 0.053 0.000 1.092 109 R CB 0.393 30.726 30.300 0.055 0.000 1.237 109 R HN 0.831 nan 8.270 nan 0.000 0.546 110 S N -1.524 114.277 115.700 0.169 0.000 2.634 110 S HA 0.295 4.765 4.470 0.001 0.000 0.296 110 S C 0.058 174.821 174.600 0.271 0.000 1.104 110 S CA -0.967 57.367 58.200 0.222 0.000 0.920 110 S CB 2.074 65.441 63.200 0.278 0.000 1.111 110 S HN -0.162 nan 8.310 nan 0.000 0.493 111 D N 1.108 121.608 120.400 0.167 0.000 2.117 111 D HA 0.287 4.928 4.640 0.001 0.000 0.197 111 D C 0.898 177.252 176.300 0.090 0.000 0.987 111 D CA 1.922 55.986 54.000 0.107 0.000 0.829 111 D CB -0.218 40.588 40.800 0.010 0.000 0.961 111 D HN 0.837 nan 8.370 nan 0.000 0.460 112 A N -1.809 121.005 122.820 -0.010 0.000 2.557 112 A HA 0.709 5.029 4.320 0.001 0.000 0.292 112 A C 0.012 177.120 177.584 -0.794 0.000 1.139 112 A CA -0.004 51.805 52.037 -0.379 0.000 0.665 112 A CB 1.237 20.091 19.000 -0.244 0.000 1.285 112 A HN 0.413 nan 8.150 nan 0.000 0.433 113 G N -0.370 107.795 108.800 -1.058 0.000 2.270 113 G HA2 0.277 4.237 3.960 0.001 0.000 0.268 113 G HA3 0.277 4.237 3.960 0.001 0.000 0.268 113 G C -1.320 173.158 174.900 -0.703 0.000 1.312 113 G CA -0.079 44.571 45.100 -0.750 0.000 1.050 113 G HN 1.310 nan 8.290 nan 0.000 0.474 114 N N 0.296 118.920 118.700 -0.126 0.000 2.258 114 N HA 0.660 5.400 4.740 0.001 0.000 0.299 114 N C -0.640 175.054 175.510 0.307 0.000 1.047 114 N CA 0.160 53.284 53.050 0.123 0.000 0.814 114 N CB 1.984 40.497 38.487 0.044 0.000 1.413 114 N HN 1.341 nan 8.380 nan 0.000 0.478 115 A N 2.963 125.931 122.820 0.247 0.000 2.356 115 A HA 0.394 4.714 4.320 0.001 0.000 0.310 115 A C 0.489 177.984 177.584 -0.148 0.000 1.075 115 A CA -0.592 51.400 52.037 -0.076 0.000 0.746 115 A CB 1.402 20.009 19.000 -0.654 0.000 1.221 115 A HN 0.690 nan 8.150 nan 0.000 0.443 116 K N 0.544 120.861 120.400 -0.139 0.000 2.243 116 K HA 0.322 4.642 4.320 0.001 0.000 0.201 116 K C 0.673 177.179 176.600 -0.156 0.000 1.051 116 K CA 1.440 57.665 56.287 -0.103 0.000 0.970 116 K CB 0.223 32.690 32.500 -0.056 0.000 0.755 116 K HN 0.955 nan 8.250 nan 0.000 0.465 117 A N 0.063 122.719 122.820 -0.274 0.000 2.586 117 A HA 0.677 4.997 4.320 0.001 0.000 0.290 117 A C -1.709 175.622 177.584 -0.421 0.000 1.086 117 A CA -0.759 51.128 52.037 -0.251 0.000 0.665 117 A CB 0.641 19.599 19.000 -0.071 0.000 1.279 117 A HN 0.036 nan 8.150 nan 0.000 0.423 118 F N 0.782 120.789 119.950 0.095 0.000 2.477 118 F HA 0.590 5.117 4.527 0.001 0.000 0.335 118 F C 0.280 176.206 175.800 0.211 0.000 1.130 118 F CA -0.218 57.850 58.000 0.114 0.000 0.948 118 F CB 2.893 41.969 39.000 0.126 0.000 1.154 118 F HN 0.438 nan 8.300 nan 0.000 0.439 119 T N 2.099 116.862 114.554 0.349 0.000 2.824 119 T HA 0.184 4.534 4.350 0.001 0.000 0.282 119 T C -0.851 174.029 174.700 0.301 0.000 0.993 119 T CA -0.561 61.721 62.100 0.303 0.000 0.967 119 T CB 1.381 70.357 68.868 0.180 0.000 0.960 119 T HN 0.732 nan 8.240 nan 0.000 0.441 120 C N 4.020 123.537 119.300 0.362 0.000 2.629 120 C HA 0.281 4.741 4.460 0.001 0.000 0.410 120 C C 2.154 177.269 174.990 0.209 0.000 1.339 120 C CA 0.042 59.234 59.018 0.291 0.000 1.810 120 C CB -1.028 26.929 27.740 0.363 0.000 2.549 120 C HN 1.059 nan 8.230 nan 0.000 0.589 121 S N 4.168 119.959 115.700 0.151 0.000 2.474 121 S HA -0.142 4.328 4.470 0.001 0.000 0.235 121 S C 1.488 176.148 174.600 0.099 0.000 0.997 121 S CA 0.942 59.203 58.200 0.102 0.000 0.949 121 S CB -0.522 62.709 63.200 0.053 0.000 0.766 121 S HN 0.952 nan 8.310 nan 0.000 0.517 122 Y N 1.521 121.784 120.300 -0.061 0.000 2.153 122 Y HA -0.084 4.467 4.550 0.001 0.000 0.289 122 Y C 1.916 177.537 175.900 -0.465 0.000 1.119 122 Y CA 1.452 59.390 58.100 -0.269 0.000 1.116 122 Y CB 0.192 38.510 38.460 -0.237 0.000 1.004 122 Y HN 0.416 nan 8.280 nan 0.000 0.501 123 H N -1.945 117.199 119.070 0.124 0.000 3.078 123 H HA 0.282 4.838 4.556 0.001 0.000 0.263 123 H C 0.934 176.347 175.328 0.142 0.000 1.177 123 H CA 0.422 56.478 56.048 0.013 0.000 1.128 123 H CB 1.216 30.808 29.762 -0.285 0.000 1.623 123 H HN 0.437 nan 8.280 nan 0.000 0.592 124 G N 0.376 109.330 108.800 0.256 0.000 2.143 124 G HA2 -0.277 3.684 3.960 0.001 0.000 0.248 124 G HA3 -0.277 3.684 3.960 0.001 0.000 0.248 124 G C -0.501 174.577 174.900 0.297 0.000 0.991 124 G CA -0.295 44.951 45.100 0.245 0.000 0.689 124 G HN 0.211 nan 8.290 nan 0.000 0.522 125 W N 1.039 122.352 121.300 0.021 0.000 2.489 125 W HA 0.579 5.239 4.660 0.000 0.000 0.327 125 W C 0.715 177.100 176.519 -0.223 0.000 1.436 125 W CA -0.223 57.044 57.345 -0.130 0.000 1.315 125 W CB -0.041 29.358 29.460 -0.103 0.000 1.373 125 W HN 0.653 nan 8.180 nan 0.000 0.557 126 A N 5.256 127.987 122.820 -0.149 0.000 2.310 126 A HA 0.716 5.036 4.320 0.001 0.000 0.299 126 A C -1.597 175.779 177.584 -0.347 0.000 1.147 126 A CA -0.357 51.613 52.037 -0.112 0.000 0.818 126 A CB 0.397 19.364 19.000 -0.055 0.000 1.096 126 A HN 0.494 nan 8.150 nan 0.000 0.495 127 Y N 1.135 121.508 120.300 0.122 0.000 2.425 127 Y HA 0.379 4.930 4.550 0.000 0.000 0.344 127 Y C 0.192 176.148 175.900 0.094 0.000 0.969 127 Y CA -1.202 56.950 58.100 0.087 0.000 1.052 127 Y CB 1.591 40.102 38.460 0.085 0.000 1.215 127 Y HN 0.830 nan 8.280 nan 0.000 0.451 128 D N 1.820 122.322 120.400 0.170 0.000 2.384 128 D HA 0.011 4.651 4.640 0.001 0.000 0.244 128 D C 1.219 177.637 176.300 0.197 0.000 1.251 128 D CA -0.430 53.639 54.000 0.116 0.000 0.961 128 D CB 0.737 41.567 40.800 0.051 0.000 1.116 128 D HN 0.691 nan 8.370 nan 0.000 0.484 129 I N -3.513 117.152 120.570 0.158 0.000 3.010 129 I HA -0.036 4.134 4.170 0.001 0.000 0.271 129 I C 1.613 177.910 176.117 0.300 0.000 1.293 129 I CA 1.065 62.539 61.300 0.291 0.000 1.452 129 I CB -0.353 37.742 38.000 0.157 0.000 1.082 129 I HN 0.308 nan 8.210 nan 0.000 0.484 130 A N 1.368 124.268 122.820 0.132 0.000 2.218 130 A HA 0.433 4.753 4.320 0.001 0.000 0.209 130 A C 1.892 179.382 177.584 -0.157 0.000 1.168 130 A CA 0.562 52.637 52.037 0.063 0.000 0.804 130 A CB -0.669 18.354 19.000 0.040 0.000 0.834 130 A HN 0.896 nan 8.150 nan 0.000 0.482 131 G N -0.874 107.659 108.800 -0.444 0.000 2.142 131 G HA2 -0.205 3.755 3.960 0.001 0.000 0.225 131 G HA3 -0.205 3.755 3.960 0.001 0.000 0.225 131 G C -0.118 174.529 174.900 -0.423 0.000 1.015 131 G CA 0.462 44.843 45.100 -1.198 0.000 0.716 131 G HN 0.512 nan 8.290 nan 0.000 0.508 132 K N -0.611 119.736 120.400 -0.088 0.000 2.221 132 K HA 0.694 5.014 4.320 0.001 0.000 0.258 132 K C 0.068 176.754 176.600 0.145 0.000 0.944 132 K CA -1.028 55.287 56.287 0.046 0.000 0.823 132 K CB 1.812 34.311 32.500 -0.003 0.000 1.113 132 K HN 0.164 nan 8.250 nan 0.000 0.431 133 L N 4.724 126.027 121.223 0.133 0.000 2.433 133 L HA 0.052 4.392 4.340 0.001 0.000 0.275 133 L C 0.442 177.207 176.870 -0.174 0.000 1.128 133 L CA 0.494 55.265 54.840 -0.116 0.000 0.875 133 L CB 0.475 42.489 42.059 -0.075 0.000 1.171 133 L HN 0.677 nan 8.230 nan 0.000 0.463 134 V N 1.483 121.266 119.914 -0.218 0.000 3.212 134 V HA 0.393 4.513 4.120 0.001 0.000 0.244 134 V C 0.614 176.588 176.094 -0.200 0.000 1.151 134 V CA 0.009 62.212 62.300 -0.163 0.000 1.119 134 V CB -0.183 31.583 31.823 -0.095 0.000 0.838 134 V HN 0.816 nan 8.190 nan 0.000 0.470 135 N N 0.245 118.787 118.700 -0.263 0.000 2.397 135 N HA 0.467 5.207 4.740 0.001 0.000 0.291 135 N C -1.923 173.361 175.510 -0.378 0.000 1.065 135 N CA -0.059 52.837 53.050 -0.258 0.000 0.884 135 N CB 2.987 41.374 38.487 -0.167 0.000 1.551 135 N HN 0.074 nan 8.380 nan 0.000 0.487 136 V N 4.559 124.214 119.914 -0.430 0.000 2.407 136 V HA 0.420 4.540 4.120 0.001 0.000 0.291 136 V C -2.141 173.779 176.094 -0.290 0.000 1.018 136 V CA -1.672 60.259 62.300 -0.615 0.000 0.842 136 V CB 1.642 32.858 31.823 -1.012 0.000 0.996 136 V HN 0.575 nan 8.190 nan 0.000 0.426 137 P HA 0.229 nan 4.420 nan 0.000 0.265 137 P C -0.060 177.337 177.300 0.163 0.000 1.193 137 P CA 0.224 63.320 63.100 -0.008 0.000 0.765 137 P CB -0.057 31.752 31.700 0.180 0.000 0.823 138 F N -0.110 119.845 119.950 0.007 0.000 3.080 138 F HA -0.213 4.314 4.527 0.001 0.000 0.292 138 F C 1.502 177.348 175.800 0.078 0.000 0.891 138 F CA 0.661 58.681 58.000 0.035 0.000 1.086 138 F CB -1.928 37.096 39.000 0.041 0.000 1.095 138 F HN 0.437 nan 8.300 nan 0.000 0.633 139 E N 0.372 120.636 120.200 0.106 0.000 2.208 139 E HA -0.148 4.203 4.350 0.001 0.000 0.193 139 E C 2.044 178.720 176.600 0.126 0.000 0.988 139 E CA 0.872 57.330 56.400 0.096 0.000 0.828 139 E CB 0.173 29.816 29.700 -0.096 0.000 0.763 139 E HN 0.441 nan 8.360 nan 0.000 0.478 140 K N 0.466 120.911 120.400 0.075 0.000 2.057 140 K HA -0.140 4.180 4.320 0.001 0.000 0.206 140 K C 1.973 178.629 176.600 0.093 0.000 1.050 140 K CA 1.111 57.438 56.287 0.066 0.000 0.935 140 K CB 0.021 32.538 32.500 0.028 0.000 0.715 140 K HN 0.040 nan 8.250 nan 0.000 0.439 141 E N 0.636 120.916 120.200 0.134 0.000 2.028 141 E HA -0.019 4.332 4.350 0.001 0.000 0.190 141 E C 0.705 177.344 176.600 0.065 0.000 0.984 141 E CA 0.952 57.426 56.400 0.122 0.000 0.800 141 E CB -0.064 29.765 29.700 0.216 0.000 0.758 141 E HN 0.270 nan 8.360 nan 0.000 0.448 142 A N -1.074 121.788 122.820 0.071 0.000 2.309 142 A HA 0.680 5.000 4.320 0.001 0.000 0.317 142 A C -0.723 176.875 177.584 0.023 0.000 1.134 142 A CA -0.639 51.342 52.037 -0.092 0.000 0.866 142 A CB 0.436 19.243 19.000 -0.321 0.000 1.329 142 A HN 0.155 nan 8.150 nan 0.000 0.477 154 D N 5.102 125.139 120.400 -0.604 0.000 2.696 154 D HA 0.379 5.019 4.640 0.001 0.000 0.251 154 D C 0.307 176.207 176.300 -0.667 0.000 1.188 154 D CA -0.440 53.243 54.000 -0.527 0.000 0.876 154 D CB 1.908 42.589 40.800 -0.198 0.000 1.334 154 D HN 0.583 nan 8.370 nan 0.000 0.540 155 K N 2.044 122.036 120.400 -0.681 0.000 2.103 155 K HA -0.139 4.182 4.320 0.001 0.000 0.207 155 K C 1.779 178.270 176.600 -0.182 0.000 1.048 155 K CA 1.265 57.284 56.287 -0.446 0.000 0.930 155 K CB -0.031 32.268 32.500 -0.336 0.000 0.716 155 K HN 0.470 nan 8.250 nan 0.000 0.444 156 A N 2.144 124.864 122.820 -0.167 0.000 2.076 156 A HA -0.198 4.123 4.320 0.001 0.000 0.220 156 A C 1.498 179.026 177.584 -0.092 0.000 1.160 156 A CA 1.702 53.677 52.037 -0.102 0.000 0.653 156 A CB -0.389 18.552 19.000 -0.097 0.000 0.801 156 A HN 0.567 nan 8.150 nan 0.000 0.455 157 E N -3.529 116.592 120.200 -0.133 0.000 2.685 157 E HA 0.192 4.543 4.350 0.001 0.000 0.208 157 E C -0.116 176.244 176.600 -0.401 0.000 0.996 157 E CA -0.501 55.757 56.400 -0.237 0.000 1.054 157 E CB -0.172 29.357 29.700 -0.285 0.000 1.075 157 E HN 0.726 nan 8.360 nan 0.000 0.460 158 W N 0.817 122.109 121.300 -0.014 0.000 2.284 158 W HA 0.377 5.038 4.660 0.000 0.000 0.334 158 W C 0.760 177.424 176.519 0.243 0.000 0.917 158 W CA -0.619 56.807 57.345 0.136 0.000 1.621 158 W CB 1.261 30.837 29.460 0.194 0.000 1.129 158 W HN 0.143 nan 8.180 nan 0.000 0.528 159 G N 2.109 111.093 108.800 0.307 0.000 2.572 159 G HA2 0.381 4.341 3.960 0.001 0.000 0.261 159 G HA3 0.381 4.341 3.960 0.001 0.000 0.261 159 G C -2.139 172.883 174.900 0.203 0.000 1.197 159 G CA -0.865 44.422 45.100 0.312 0.000 0.870 159 G HN -0.286 nan 8.290 nan 0.000 0.548 160 P HA 0.050 nan 4.420 nan 0.000 0.269 160 P C 0.007 177.376 177.300 0.115 0.000 1.215 160 P CA -0.619 62.536 63.100 0.091 0.000 0.780 160 P CB 0.844 32.580 31.700 0.060 0.000 0.898 161 L N 2.797 124.081 121.223 0.103 0.000 2.540 161 L HA -0.031 4.310 4.340 0.001 0.000 0.276 161 L C 0.408 177.482 176.870 0.340 0.000 1.212 161 L CA 0.980 55.895 54.840 0.125 0.000 0.893 161 L CB -0.528 41.497 42.059 -0.056 0.000 1.138 161 L HN 0.281 nan 8.230 nan 0.000 0.491 162 Q N 4.298 124.273 119.800 0.292 0.000 2.241 162 Q HA 0.599 4.940 4.340 0.001 0.000 0.254 162 Q C -0.431 175.745 176.000 0.292 0.000 0.917 162 Q CA -0.365 55.608 55.803 0.285 0.000 0.919 162 Q CB 1.635 30.466 28.738 0.155 0.000 1.237 162 Q HN 0.830 nan 8.270 nan 0.000 0.434 163 A N 2.848 125.709 122.820 0.069 0.000 2.282 163 A HA 0.553 4.874 4.320 0.001 0.000 0.319 163 A C -0.207 177.290 177.584 -0.145 0.000 1.121 163 A CA -0.651 51.238 52.037 -0.245 0.000 0.836 163 A CB 0.707 19.177 19.000 -0.884 0.000 1.146 163 A HN 0.675 nan 8.150 nan 0.000 0.494 164 R N 0.270 120.654 120.500 -0.194 0.000 2.401 164 R HA 0.397 4.737 4.340 0.001 0.000 0.299 164 R C -1.036 175.262 176.300 -0.003 0.000 1.064 164 R CA -0.070 55.978 56.100 -0.086 0.000 1.000 164 R CB 0.631 30.855 30.300 -0.127 0.000 0.973 164 R HN 0.421 nan 8.270 nan 0.000 0.438 165 V N 2.457 122.441 119.914 0.116 0.000 2.398 165 V HA 0.706 4.827 4.120 0.001 0.000 0.286 165 V C -0.062 176.175 176.094 0.238 0.000 1.026 165 V CA -0.700 61.702 62.300 0.170 0.000 0.868 165 V CB 1.446 33.321 31.823 0.085 0.000 0.982 165 V HN 0.923 nan 8.190 nan 0.000 0.443 166 A N 3.091 126.085 122.820 0.291 0.000 2.515 166 A HA 0.873 5.193 4.320 0.001 0.000 0.298 166 A C -0.541 177.119 177.584 0.126 0.000 1.059 166 A CA -0.574 51.530 52.037 0.111 0.000 0.698 166 A CB 2.325 21.232 19.000 -0.155 0.000 1.289 166 A HN 0.702 nan 8.150 nan 0.000 0.404 167 T N 0.095 114.699 114.554 0.084 0.000 2.876 167 T HA 0.608 4.959 4.350 0.001 0.000 0.289 167 T C -1.905 172.890 174.700 0.159 0.000 1.014 167 T CA -0.218 61.956 62.100 0.123 0.000 0.986 167 T CB 0.903 69.788 68.868 0.028 0.000 1.021 167 T HN 0.768 nan 8.240 nan 0.000 0.458 168 Y N 4.620 124.984 120.300 0.108 0.000 2.363 168 Y HA 0.368 4.918 4.550 0.001 0.000 0.325 168 Y C 0.317 176.245 175.900 0.046 0.000 0.984 168 Y CA -0.755 57.388 58.100 0.071 0.000 1.248 168 Y CB 0.570 39.096 38.460 0.110 0.000 1.116 168 Y HN 0.745 nan 8.280 nan 0.000 0.470 169 K N 4.487 124.671 120.400 -0.359 0.000 3.077 169 K HA -0.249 4.072 4.320 0.001 0.000 0.264 169 K C 0.894 177.424 176.600 -0.117 0.000 1.008 169 K CA 1.169 57.290 56.287 -0.278 0.000 0.740 169 K CB -1.757 30.526 32.500 -0.361 0.000 1.273 169 K HN 1.325 nan 8.250 nan 0.000 0.477 170 G N -0.835 107.862 108.800 -0.172 0.000 2.308 170 G HA2 -0.300 3.661 3.960 0.001 0.000 0.221 170 G HA3 -0.300 3.661 3.960 0.001 0.000 0.221 170 G C 0.141 174.694 174.900 -0.579 0.000 1.032 170 G CA 0.041 44.880 45.100 -0.436 0.000 0.623 170 G HN 0.210 nan 8.290 nan 0.000 0.506 171 L N 2.061 123.191 121.223 -0.155 0.000 2.319 171 L HA 0.531 4.871 4.340 0.001 0.000 0.280 171 L C 0.454 177.263 176.870 -0.102 0.000 1.099 171 L CA -0.783 54.016 54.840 -0.069 0.000 0.828 171 L CB 1.585 43.694 42.059 0.083 0.000 1.150 171 L HN 0.010 nan 8.230 nan 0.000 0.442 172 V N 4.261 124.070 119.914 -0.174 0.000 2.383 172 V HA 0.340 4.461 4.120 0.001 0.000 0.275 172 V C -0.057 175.909 176.094 -0.214 0.000 1.036 172 V CA -0.264 61.977 62.300 -0.098 0.000 0.889 172 V CB 0.730 32.525 31.823 -0.047 0.000 0.985 172 V HN 0.380 nan 8.190 nan 0.000 0.459 173 F N 2.332 122.358 119.950 0.126 0.000 2.541 173 F HA 0.884 5.411 4.527 0.001 0.000 0.331 173 F C 0.444 176.412 175.800 0.280 0.000 1.057 173 F CA -0.539 57.586 58.000 0.208 0.000 0.975 173 F CB 1.943 41.080 39.000 0.228 0.000 1.246 173 F HN 0.580 nan 8.300 nan 0.000 0.484 174 A N 1.811 124.894 122.820 0.438 0.000 2.574 174 A HA 0.643 4.964 4.320 0.001 0.000 0.297 174 A C -1.783 175.533 177.584 -0.447 0.000 1.062 174 A CA -0.628 51.408 52.037 -0.001 0.000 0.686 174 A CB 1.811 20.682 19.000 -0.214 0.000 1.285 174 A HN 0.643 nan 8.150 nan 0.000 0.403 175 N N 0.822 118.985 118.700 -0.895 0.000 2.369 175 N HA 0.255 4.995 4.740 0.001 0.000 0.287 175 N C -0.245 174.870 175.510 -0.658 0.000 1.067 175 N CA -0.525 51.913 53.050 -1.019 0.000 0.888 175 N CB 1.238 38.593 38.487 -1.887 0.000 1.616 175 N HN 0.721 nan 8.380 nan 0.000 0.482 176 W N 0.487 121.622 121.300 -0.275 0.000 2.436 176 W HA 0.046 4.706 4.660 0.001 0.000 0.284 176 W C 0.686 177.120 176.519 -0.142 0.000 1.225 176 W CA -0.087 57.164 57.345 -0.158 0.000 1.271 176 W CB 0.234 29.641 29.460 -0.089 0.000 1.114 176 W HN 0.433 nan 8.180 nan 0.000 0.559 177 D N 0.242 120.668 120.400 0.044 0.000 2.317 177 D HA 0.035 4.676 4.640 0.001 0.000 0.252 177 D C 1.316 177.578 176.300 -0.065 0.000 1.174 177 D CA -0.027 54.001 54.000 0.048 0.000 0.866 177 D CB 1.824 42.721 40.800 0.162 0.000 1.127 177 D HN -0.015 nan 8.370 nan 0.000 0.467 178 V N 1.945 121.853 119.914 -0.009 0.000 2.809 178 V HA -0.144 3.977 4.120 0.001 0.000 0.256 178 V C 1.527 177.588 176.094 -0.054 0.000 1.080 178 V CA 1.198 63.482 62.300 -0.027 0.000 1.102 178 V CB -0.654 31.173 31.823 0.007 0.000 0.705 178 V HN 0.487 nan 8.190 nan 0.000 0.475 179 Q N 0.716 120.488 119.800 -0.047 0.000 2.360 179 Q HA 0.451 4.791 4.340 0.001 0.000 0.202 179 Q C 1.136 176.887 176.000 -0.415 0.000 0.915 179 Q CA 0.401 56.163 55.803 -0.069 0.000 0.943 179 Q CB 0.328 29.148 28.738 0.137 0.000 1.064 179 Q HN 0.786 nan 8.270 nan 0.000 0.511 180 A N 2.236 124.657 122.820 -0.665 0.000 2.332 180 A HA 0.370 4.691 4.320 0.001 0.000 0.258 180 A C -2.268 175.005 177.584 -0.519 0.000 1.087 180 A CA -1.213 50.107 52.037 -1.195 0.000 0.802 180 A CB -0.097 18.367 19.000 -0.894 0.000 1.042 180 A HN -0.041 nan 8.150 nan 0.000 0.489 181 P HA 0.154 nan 4.420 nan 0.000 0.271 181 P C -0.654 176.737 177.300 0.152 0.000 1.218 181 P CA -0.265 62.774 63.100 -0.102 0.000 0.780 181 P CB 0.432 32.069 31.700 -0.104 0.000 0.901 182 D N 2.302 122.737 120.400 0.059 0.000 2.361 182 D HA -0.061 4.580 4.640 0.001 0.000 0.239 182 D C 1.197 177.303 176.300 -0.323 0.000 1.200 182 D CA -0.414 53.587 54.000 0.002 0.000 0.915 182 D CB 0.325 41.106 40.800 -0.032 0.000 1.170 182 D HN 0.078 nan 8.370 nan 0.000 0.444 183 L N 0.458 121.197 121.223 -0.806 0.000 2.021 183 L HA -0.246 4.094 4.340 0.001 0.000 0.215 183 L C 2.163 178.757 176.870 -0.459 0.000 1.074 183 L CA 1.929 56.154 54.840 -1.025 0.000 0.760 183 L CB -0.817 40.655 42.059 -0.979 0.000 0.889 183 L HN 0.411 nan 8.230 nan 0.000 0.433 184 E N -0.950 119.092 120.200 -0.264 0.000 2.097 184 E HA -0.214 4.136 4.350 0.001 0.000 0.196 184 E C 2.025 178.564 176.600 -0.101 0.000 1.000 184 E CA 2.017 58.335 56.400 -0.136 0.000 0.804 184 E CB -0.703 28.962 29.700 -0.058 0.000 0.740 184 E HN 0.583 nan 8.360 nan 0.000 0.454 185 T N 0.643 115.143 114.554 -0.089 0.000 2.812 185 T HA -0.145 4.205 4.350 0.001 0.000 0.264 185 T C 1.762 176.458 174.700 -0.006 0.000 1.042 185 T CA 1.093 63.155 62.100 -0.064 0.000 1.140 185 T CB -0.522 68.291 68.868 -0.092 0.000 0.870 185 T HN 0.211 nan 8.240 nan 0.000 0.445 186 Y N 1.827 122.072 120.300 -0.093 0.000 2.128 186 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 186 Y C 1.976 178.038 175.900 0.270 0.000 1.154 186 Y CA 1.246 59.435 58.100 0.149 0.000 1.149 186 Y CB -0.429 38.069 38.460 0.063 0.000 0.976 186 Y HN 0.114 nan 8.280 nan 0.000 0.505 187 L N -0.912 120.355 121.223 0.074 0.000 2.044 187 L HA 0.040 4.381 4.340 0.001 0.000 0.205 187 L C 2.086 178.985 176.870 0.048 0.000 1.075 187 L CA 0.793 55.561 54.840 -0.119 0.000 0.747 187 L CB -1.304 40.545 42.059 -0.349 0.000 0.903 187 L HN 0.511 nan 8.230 nan 0.000 0.435 188 G N 1.285 110.111 108.800 0.043 0.000 2.583 188 G HA2 -0.423 3.538 3.960 0.001 0.000 0.292 188 G HA3 -0.423 3.538 3.960 0.001 0.000 0.292 188 G C 0.507 175.482 174.900 0.125 0.000 1.203 188 G CA 0.427 45.588 45.100 0.101 0.000 0.987 188 G HN 0.518 nan 8.290 nan 0.000 0.554 189 D N 1.505 122.035 120.400 0.217 0.000 2.378 189 D HA 0.305 4.945 4.640 0.001 0.000 0.227 189 D C 2.072 178.563 176.300 0.319 0.000 1.012 189 D CA 1.677 55.828 54.000 0.252 0.000 0.905 189 D CB -0.543 40.451 40.800 0.324 0.000 0.895 189 D HN 1.050 nan 8.370 nan 0.000 0.532 190 A N 0.498 123.537 122.820 0.364 0.000 2.169 190 A HA 0.025 4.345 4.320 0.001 0.000 0.212 190 A C 2.253 179.913 177.584 0.126 0.000 1.153 190 A CA 0.100 52.365 52.037 0.380 0.000 0.756 190 A CB -0.366 18.875 19.000 0.403 0.000 0.813 190 A HN 0.089 nan 8.150 nan 0.000 0.471 191 R N 0.210 120.713 120.500 0.005 0.000 2.091 191 R HA -0.105 4.236 4.340 0.001 0.000 0.238 191 R C -0.669 175.622 176.300 -0.015 0.000 1.136 191 R CA 1.753 57.811 56.100 -0.069 0.000 0.959 191 R CB -1.233 29.027 30.300 -0.067 0.000 0.856 191 R HN 0.443 nan 8.270 nan 0.000 0.437 192 P HA -0.186 nan 4.420 nan 0.000 0.218 192 P C 0.672 177.733 177.300 -0.398 0.000 1.148 192 P CA 1.546 64.476 63.100 -0.284 0.000 0.822 192 P CB -0.093 31.317 31.700 -0.483 0.000 0.784 193 Y N -0.871 119.296 120.300 -0.222 0.000 2.395 193 Y HA 0.050 4.600 4.550 0.001 0.000 0.293 193 Y C 2.796 178.637 175.900 -0.098 0.000 1.123 193 Y CA 0.729 58.693 58.100 -0.227 0.000 1.227 193 Y CB -0.893 37.393 38.460 -0.290 0.000 1.012 193 Y HN -0.186 nan 8.280 nan 0.000 0.552 194 M N -0.514 119.132 119.600 0.076 0.000 2.288 194 M HA -0.148 4.332 4.480 0.001 0.000 0.266 194 M C 1.020 177.331 176.300 0.019 0.000 1.072 194 M CA 1.263 56.572 55.300 0.014 0.000 1.132 194 M CB -0.126 32.498 32.600 0.040 0.000 1.386 194 M HN 0.066 nan 8.290 nan 0.000 0.432 195 D N 0.247 120.673 120.400 0.044 0.000 2.264 195 D HA -0.093 4.547 4.640 0.001 0.000 0.208 195 D C 2.042 178.320 176.300 -0.036 0.000 0.966 195 D CA 0.916 54.931 54.000 0.024 0.000 0.864 195 D CB -0.198 40.615 40.800 0.023 0.000 0.933 195 D HN 0.125 nan 8.370 nan 0.000 0.499 196 V N 0.694 120.576 119.914 -0.053 0.000 2.392 196 V HA -0.241 3.880 4.120 0.001 0.000 0.249 196 V C 2.271 178.409 176.094 0.074 0.000 1.059 196 V CA 1.537 63.820 62.300 -0.028 0.000 1.051 196 V CB -0.344 31.481 31.823 0.004 0.000 0.658 196 V HN 0.281 nan 8.190 nan 0.000 0.455 197 M N -1.384 118.255 119.600 0.065 0.000 2.447 197 M HA 0.079 4.560 4.480 0.001 0.000 0.266 197 M C 1.857 178.173 176.300 0.026 0.000 1.120 197 M CA 1.479 56.830 55.300 0.085 0.000 1.166 197 M CB 0.237 32.819 32.600 -0.030 0.000 1.349 197 M HN 0.234 nan 8.290 nan 0.000 0.463 198 L N -0.854 120.363 121.223 -0.010 0.000 2.253 198 L HA 0.069 4.409 4.340 0.001 0.000 0.205 198 L C 0.596 177.452 176.870 -0.023 0.000 1.078 198 L CA 0.499 55.333 54.840 -0.010 0.000 0.805 198 L CB -0.079 41.979 42.059 -0.001 0.000 0.963 198 L HN 0.127 nan 8.230 nan 0.000 0.459 199 D N -0.248 120.132 120.400 -0.032 0.000 3.179 199 D HA 0.111 4.752 4.640 0.001 0.000 0.267 199 D C 1.341 177.607 176.300 -0.058 0.000 1.348 199 D CA 0.089 54.062 54.000 -0.046 0.000 0.897 199 D CB 0.292 41.072 40.800 -0.033 0.000 1.062 199 D HN -0.004 nan 8.370 nan 0.000 0.494 200 R N -0.810 119.657 120.500 -0.055 0.000 2.175 200 R HA 0.151 4.492 4.340 0.001 0.000 0.202 200 R C 0.623 176.883 176.300 -0.067 0.000 1.018 200 R CA 0.611 56.660 56.100 -0.086 0.000 1.029 200 R CB 0.509 30.759 30.300 -0.085 0.000 0.959 200 R HN 0.255 nan 8.270 nan 0.000 0.480 201 T N -2.264 112.269 114.554 -0.035 0.000 2.906 201 T HA 0.313 4.663 4.350 0.001 0.000 0.295 201 T C -2.254 172.431 174.700 -0.026 0.000 1.075 201 T CA -1.939 60.146 62.100 -0.024 0.000 1.005 201 T CB 2.500 71.371 68.868 0.004 0.000 1.136 201 T HN -0.225 nan 8.240 nan 0.000 0.498 202 P HA 0.018 nan 4.420 nan 0.000 0.219 202 P C 1.522 178.809 177.300 -0.021 0.000 1.150 202 P CA 0.932 64.015 63.100 -0.028 0.000 0.814 202 P CB -0.320 31.365 31.700 -0.026 0.000 0.787 203 A N -0.275 122.539 122.820 -0.010 0.000 2.121 203 A HA 0.302 4.622 4.320 0.001 0.000 0.218 203 A C 1.339 178.923 177.584 0.001 0.000 1.154 203 A CA 1.230 53.266 52.037 -0.003 0.000 0.679 203 A CB -1.405 17.598 19.000 0.006 0.000 0.795 203 A HN 0.432 nan 8.150 nan 0.000 0.458 204 G N -1.545 107.253 108.800 -0.003 0.000 2.693 204 G HA2 0.031 3.992 3.960 0.001 0.000 0.226 204 G HA3 0.031 3.992 3.960 0.001 0.000 0.226 204 G C 0.108 175.021 174.900 0.021 0.000 1.354 204 G CA 0.167 45.271 45.100 0.006 0.000 0.873 204 G HN 1.597 nan 8.290 nan 0.000 0.562 205 T N -2.885 111.699 114.554 0.050 0.000 2.929 205 T HA 0.728 5.079 4.350 0.001 0.000 0.284 205 T C -0.157 174.527 174.700 -0.026 0.000 1.014 205 T CA -0.015 62.092 62.100 0.013 0.000 1.051 205 T CB 2.055 70.927 68.868 0.007 0.000 1.028 205 T HN 2.034 nan 8.240 nan 0.000 0.485 206 V N 1.152 120.975 119.914 -0.152 0.000 2.735 206 V HA 0.782 4.902 4.120 0.001 0.000 0.310 206 V C -0.186 175.694 176.094 -0.357 0.000 1.061 206 V CA -0.905 61.247 62.300 -0.247 0.000 0.913 206 V CB 1.528 33.290 31.823 -0.102 0.000 1.005 206 V HN 1.408 nan 8.190 nan 0.000 0.428 207 A N 6.728 129.256 122.820 -0.487 0.000 2.328 207 A HA 0.658 4.978 4.320 0.001 0.000 0.284 207 A C -0.049 177.468 177.584 -0.111 0.000 1.160 207 A CA -0.441 51.426 52.037 -0.284 0.000 0.818 207 A CB 0.037 18.800 19.000 -0.396 0.000 1.087 207 A HN 0.838 nan 8.150 nan 0.000 0.504 208 I N 2.361 122.930 120.570 -0.002 0.000 2.710 208 I HA 0.121 4.291 4.170 0.001 0.000 0.286 208 I C 1.514 177.683 176.117 0.087 0.000 1.181 208 I CA 0.266 61.590 61.300 0.041 0.000 1.430 208 I CB 0.471 38.513 38.000 0.071 0.000 1.367 208 I HN 0.770 nan 8.210 nan 0.000 0.577 209 G N 3.979 112.817 108.800 0.063 0.000 2.559 209 G HA2 0.421 4.382 3.960 0.001 0.000 0.235 209 G HA3 0.421 4.382 3.960 0.001 0.000 0.235 209 G C 0.250 175.210 174.900 0.100 0.000 1.266 209 G CA 0.368 45.516 45.100 0.079 0.000 0.847 209 G HN 1.199 nan 8.290 nan 0.000 0.583 210 G N -0.327 108.528 108.800 0.092 0.000 2.911 210 G HA2 0.287 4.247 3.960 0.001 0.000 0.686 210 G HA3 0.287 4.247 3.960 0.001 0.000 0.686 210 G C -0.663 174.299 174.900 0.104 0.000 1.136 210 G CA 0.048 45.193 45.100 0.074 0.000 0.764 210 G HN 1.397 nan 8.290 nan 0.000 0.626 211 M N 2.050 121.669 119.600 0.031 0.000 2.067 211 M HA 0.555 5.035 4.480 0.001 0.000 0.286 211 M C -0.045 176.250 176.300 -0.008 0.000 0.922 211 M CA -0.437 54.873 55.300 0.018 0.000 0.937 211 M CB 1.305 33.818 32.600 -0.144 0.000 1.550 211 M HN 0.604 nan 8.290 nan 0.000 0.433 212 Q N 3.801 123.677 119.800 0.126 0.000 2.288 212 Q HA 0.450 4.791 4.340 0.001 0.000 0.254 212 Q C -1.021 175.062 176.000 0.139 0.000 0.932 212 Q CA 0.017 55.943 55.803 0.204 0.000 0.902 212 Q CB 1.139 30.132 28.738 0.424 0.000 1.203 212 Q HN 0.515 nan 8.270 nan 0.000 0.415 213 K N 2.653 123.117 120.400 0.106 0.000 2.507 213 K HA 0.538 4.858 4.320 0.001 0.000 0.252 213 K C -1.514 175.269 176.600 0.305 0.000 0.943 213 K CA -0.595 55.658 56.287 -0.055 0.000 0.808 213 K CB 1.354 33.552 32.500 -0.503 0.000 1.142 213 K HN 0.618 nan 8.250 nan 0.000 0.426 214 W N 0.041 121.414 121.300 0.121 0.000 3.075 214 W HA 0.654 5.315 4.660 0.001 0.000 0.334 214 W C -1.760 174.886 176.519 0.212 0.000 1.243 214 W CA -1.135 56.298 57.345 0.147 0.000 1.170 214 W CB 0.533 30.076 29.460 0.139 0.000 1.452 214 W HN 0.077 nan 8.180 nan 0.000 0.572 215 V N 3.359 123.487 119.914 0.356 0.000 2.417 215 V HA 0.463 4.584 4.120 0.001 0.000 0.291 215 V C -0.103 176.172 176.094 0.302 0.000 1.024 215 V CA -0.864 61.581 62.300 0.242 0.000 0.861 215 V CB 1.036 32.972 31.823 0.189 0.000 0.985 215 V HN 0.521 nan 8.190 nan 0.000 0.436 216 I N 6.631 127.362 120.570 0.267 0.000 2.406 216 I HA 0.396 4.566 4.170 0.001 0.000 0.290 216 I C -2.394 173.844 176.117 0.202 0.000 0.999 216 I CA -2.164 59.312 61.300 0.293 0.000 1.124 216 I CB 2.626 40.876 38.000 0.418 0.000 1.289 216 I HN 0.422 nan 8.210 nan 0.000 0.441 217 P HA 0.118 nan 4.420 nan 0.000 0.237 217 P C -0.726 176.640 177.300 0.111 0.000 1.788 217 P CA -0.176 62.993 63.100 0.115 0.000 1.061 217 P CB -0.340 31.415 31.700 0.091 0.000 1.967 218 C N 0.049 119.421 119.300 0.119 0.000 3.288 218 C HA 0.508 4.968 4.460 0.001 0.000 0.318 218 C C -0.331 174.724 174.990 0.108 0.000 1.356 218 C CA -1.192 57.895 59.018 0.115 0.000 1.359 218 C CB 1.307 29.111 27.740 0.108 0.000 1.688 218 C HN 0.305 nan 8.230 nan 0.000 0.467 219 N N 1.511 120.313 118.700 0.169 0.000 2.508 219 N HA 0.080 4.820 4.740 0.001 0.000 0.264 219 N C 1.196 176.620 175.510 -0.142 0.000 1.216 219 N CA 0.295 53.351 53.050 0.010 0.000 0.943 219 N CB 0.685 39.100 38.487 -0.121 0.000 1.113 219 N HN 0.999 nan 8.380 nan 0.000 0.447 220 W N 4.470 125.695 121.300 -0.125 0.000 2.392 220 W HA -0.061 4.599 4.660 0.000 0.000 0.279 220 W C 0.821 177.104 176.519 -0.394 0.000 1.225 220 W CA 0.285 57.491 57.345 -0.231 0.000 1.233 220 W CB -0.486 28.968 29.460 -0.010 0.000 1.122 220 W HN 0.513 nan 8.180 nan 0.000 0.561 221 K N 0.359 120.107 120.400 -1.086 0.000 2.211 221 K HA -0.104 4.216 4.320 0.001 0.000 0.203 221 K C 1.877 178.067 176.600 -0.683 0.000 1.050 221 K CA 1.563 57.209 56.287 -1.068 0.000 0.945 221 K CB -0.644 31.166 32.500 -1.151 0.000 0.732 221 K HN 0.122 nan 8.250 nan 0.000 0.451 222 F N 1.051 120.627 119.950 -0.624 0.000 2.102 222 F HA -0.222 4.306 4.527 0.000 0.000 0.298 222 F C 2.615 177.863 175.800 -0.921 0.000 1.105 222 F CA 0.994 58.529 58.000 -0.774 0.000 1.239 222 F CB -0.313 38.046 39.000 -1.069 0.000 0.991 222 F HN 0.040 nan 8.300 nan 0.000 0.474 223 A N 0.090 122.237 122.820 -1.122 0.000 1.873 223 A HA -0.031 4.290 4.320 0.001 0.000 0.215 223 A C 2.349 179.532 177.584 -0.668 0.000 1.186 223 A CA 1.503 52.757 52.037 -1.305 0.000 0.616 223 A CB -1.268 16.371 19.000 -2.269 0.000 0.823 223 A HN 0.302 nan 8.150 nan 0.000 0.442 224 A N -0.417 122.027 122.820 -0.626 0.000 1.908 224 A HA -0.210 4.110 4.320 0.001 0.000 0.218 224 A C 2.094 179.686 177.584 0.013 0.000 1.181 224 A CA 1.833 53.798 52.037 -0.121 0.000 0.627 224 A CB -0.528 18.499 19.000 0.044 0.000 0.818 224 A HN 0.623 nan 8.150 nan 0.000 0.445 225 E N -0.502 119.623 120.200 -0.126 0.000 2.072 225 E HA -0.254 4.097 4.350 0.001 0.000 0.191 225 E C 2.224 178.855 176.600 0.052 0.000 0.985 225 E CA 1.336 57.690 56.400 -0.076 0.000 0.801 225 E CB -0.215 29.419 29.700 -0.111 0.000 0.750 225 E HN 0.773 nan 8.360 nan 0.000 0.452 226 Q N -0.449 119.397 119.800 0.077 0.000 2.045 226 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 226 Q C 1.909 177.920 176.000 0.019 0.000 0.991 226 Q CA 1.904 57.747 55.803 0.066 0.000 0.851 226 Q CB -0.206 28.618 28.738 0.143 0.000 0.911 226 Q HN 0.267 nan 8.270 nan 0.000 0.418 227 F N -0.549 119.471 119.950 0.117 0.000 2.502 227 F HA -0.104 4.423 4.527 0.000 0.000 0.298 227 F C 2.428 178.424 175.800 0.327 0.000 1.111 227 F CA 0.462 58.594 58.000 0.219 0.000 1.445 227 F CB -0.479 38.727 39.000 0.344 0.000 1.081 227 F HN 0.323 nan 8.300 nan 0.000 0.558 228 C N -0.620 118.899 119.300 0.364 0.000 2.518 228 C HA -0.036 4.425 4.460 0.001 0.000 0.279 228 C C 2.657 177.840 174.990 0.321 0.000 1.279 228 C CA 1.625 60.822 59.018 0.298 0.000 1.703 228 C CB -0.963 26.867 27.740 0.149 0.000 2.072 228 C HN 0.516 nan 8.230 nan 0.000 0.487 229 S N -2.082 113.739 115.700 0.202 0.000 2.684 229 S HA 0.136 4.606 4.470 0.001 0.000 0.268 229 S C -0.090 174.552 174.600 0.070 0.000 1.075 229 S CA 0.155 58.467 58.200 0.186 0.000 1.184 229 S CB -0.442 62.804 63.200 0.076 0.000 1.129 229 S HN 0.500 nan 8.310 nan 0.000 0.630 230 D N 1.907 122.263 120.400 -0.072 0.000 2.558 230 D HA 0.318 4.959 4.640 0.001 0.000 0.221 230 D C 0.565 176.872 176.300 0.012 0.000 1.143 230 D CA -0.189 53.831 54.000 0.034 0.000 1.010 230 D CB 0.763 41.605 40.800 0.071 0.000 1.068 230 D HN 0.348 nan 8.370 nan 0.000 0.511 231 M N 2.644 122.268 119.600 0.039 0.000 2.506 231 M HA 0.014 4.494 4.480 0.001 0.000 0.260 231 M C 1.237 177.765 176.300 0.380 0.000 1.104 231 M CA 0.756 56.120 55.300 0.107 0.000 1.112 231 M CB -0.258 32.329 32.600 -0.021 0.000 1.401 231 M HN 0.395 nan 8.290 nan 0.000 0.473 232 Y N 0.306 120.793 120.300 0.311 0.000 2.207 232 Y HA -0.368 4.183 4.550 0.001 0.000 0.287 232 Y C 2.600 178.561 175.900 0.102 0.000 1.156 232 Y CA 2.250 60.479 58.100 0.214 0.000 1.182 232 Y CB -0.230 38.316 38.460 0.142 0.000 0.979 232 Y HN 0.572 nan 8.280 nan 0.000 0.521 233 H N -1.231 117.869 119.070 0.051 0.000 2.389 233 H HA -0.017 4.539 4.556 0.001 0.000 0.299 233 H C 2.021 177.330 175.328 -0.032 0.000 1.081 233 H CA 1.296 57.300 56.048 -0.074 0.000 1.345 233 H CB -0.711 29.031 29.762 -0.034 0.000 1.393 233 H HN 0.395 nan 8.280 nan 0.000 0.520 234 A N 1.119 123.562 122.820 -0.628 0.000 1.970 234 A HA 0.118 4.438 4.320 0.001 0.000 0.216 234 A C 2.621 180.228 177.584 0.038 0.000 1.170 234 A CA 0.876 52.802 52.037 -0.185 0.000 0.645 234 A CB -0.885 18.100 19.000 -0.025 0.000 0.816 234 A HN 0.573 nan 8.150 nan 0.000 0.447 235 G N -1.031 107.826 108.800 0.094 0.000 3.026 235 G HA2 0.242 4.203 3.960 0.001 0.000 0.208 235 G HA3 0.242 4.203 3.960 0.001 0.000 0.208 235 G C 1.022 175.814 174.900 -0.179 0.000 1.169 235 G CA 1.475 46.642 45.100 0.112 0.000 0.788 235 G HN 0.622 nan 8.290 nan 0.000 0.533 236 T N -3.176 111.226 114.554 -0.253 0.000 2.995 236 T HA 0.171 4.522 4.350 0.001 0.000 0.170 236 T C 1.918 176.493 174.700 -0.208 0.000 0.844 236 T CA 1.408 63.321 62.100 -0.311 0.000 1.137 236 T CB 0.330 68.884 68.868 -0.524 0.000 2.193 236 T HN 0.107 nan 8.240 nan 0.000 0.384 237 T N -1.651 112.774 114.554 -0.215 0.000 2.966 237 T HA 0.211 4.561 4.350 0.001 0.000 0.254 237 T C 1.886 176.464 174.700 -0.202 0.000 0.961 237 T CA 0.667 62.660 62.100 -0.178 0.000 0.915 237 T CB -0.568 68.206 68.868 -0.157 0.000 1.186 237 T HN 0.348 nan 8.240 nan 0.000 0.505 238 T N 1.765 116.165 114.554 -0.256 0.000 2.684 238 T HA -0.096 4.254 4.350 0.001 0.000 0.267 238 T C 1.048 175.459 174.700 -0.481 0.000 1.036 238 T CA 1.338 63.206 62.100 -0.386 0.000 1.148 238 T CB -0.348 68.251 68.868 -0.448 0.000 0.863 238 T HN 0.498 nan 8.240 nan 0.000 0.436 239 H N 0.362 119.306 119.070 -0.209 0.000 2.488 239 H HA 0.390 4.946 4.556 0.001 0.000 0.294 239 H C 1.587 176.699 175.328 -0.361 0.000 1.088 239 H CA -0.275 55.544 56.048 -0.383 0.000 1.086 239 H CB -0.256 29.229 29.762 -0.461 0.000 1.569 239 H HN 0.279 nan 8.280 nan 0.000 0.548 240 L N 0.589 121.714 121.223 -0.164 0.000 2.042 240 L HA -0.211 4.129 4.340 0.001 0.000 0.210 240 L C 2.527 179.306 176.870 -0.150 0.000 1.076 240 L CA 1.863 56.623 54.840 -0.134 0.000 0.749 240 L CB -0.255 41.734 42.059 -0.116 0.000 0.893 240 L HN 0.293 nan 8.230 nan 0.000 0.432 241 S N -0.682 114.916 115.700 -0.171 0.000 2.414 241 S HA -0.048 4.422 4.470 0.001 0.000 0.227 241 S C 2.082 176.555 174.600 -0.212 0.000 1.022 241 S CA 0.633 58.738 58.200 -0.158 0.000 0.958 241 S CB -0.792 62.327 63.200 -0.135 0.000 0.797 241 S HN 0.400 nan 8.310 nan 0.000 0.493 242 G N 2.167 110.744 108.800 -0.373 0.000 2.421 242 G HA2 -0.075 3.886 3.960 0.001 0.000 0.216 242 G HA3 -0.075 3.886 3.960 0.001 0.000 0.216 242 G C 1.395 176.049 174.900 -0.409 0.000 1.171 242 G CA 0.994 45.714 45.100 -0.633 0.000 0.775 242 G HN 0.553 nan 8.290 nan 0.000 0.543 243 I N 0.070 120.436 120.570 -0.339 0.000 2.179 243 I HA -0.128 4.042 4.170 0.001 0.000 0.242 243 I C 2.570 178.668 176.117 -0.031 0.000 1.088 243 I CA 0.569 61.842 61.300 -0.045 0.000 1.357 243 I CB -0.233 37.761 38.000 -0.010 0.000 1.051 243 I HN 0.156 nan 8.210 nan 0.000 0.409 244 L N 1.187 122.366 121.223 -0.073 0.000 2.081 244 L HA -0.217 4.124 4.340 0.001 0.000 0.212 244 L C 2.451 179.296 176.870 -0.043 0.000 1.080 244 L CA 2.170 56.978 54.840 -0.054 0.000 0.754 244 L CB -0.627 41.392 42.059 -0.068 0.000 0.893 244 L HN 0.219 nan 8.230 nan 0.000 0.433 245 A N -1.311 121.477 122.820 -0.054 0.000 2.066 245 A HA 0.098 4.418 4.320 0.001 0.000 0.218 245 A C 2.173 179.749 177.584 -0.014 0.000 1.157 245 A CA 1.175 53.187 52.037 -0.042 0.000 0.670 245 A CB -0.968 17.997 19.000 -0.058 0.000 0.804 245 A HN 0.529 nan 8.150 nan 0.000 0.453 246 G N -0.184 108.626 108.800 0.016 0.000 2.709 246 G HA2 0.317 4.277 3.960 0.001 0.000 0.208 246 G HA3 0.317 4.277 3.960 0.001 0.000 0.208 246 G C 0.777 175.696 174.900 0.031 0.000 1.129 246 G CA 0.374 45.498 45.100 0.040 0.000 0.793 246 G HN 0.638 nan 8.290 nan 0.000 0.524 247 I N 0.033 120.615 120.570 0.021 0.000 2.882 247 I HA 0.376 4.547 4.170 0.001 0.000 0.286 247 I C -1.991 174.130 176.117 0.007 0.000 1.139 247 I CA -2.077 59.232 61.300 0.015 0.000 1.379 247 I CB 0.456 38.462 38.000 0.010 0.000 1.410 247 I HN -0.167 nan 8.210 nan 0.000 0.594 248 P HA 0.139 nan 4.420 nan 0.000 0.267 248 P C -2.233 175.066 177.300 -0.003 0.000 1.200 248 P CA -1.062 62.040 63.100 0.004 0.000 0.772 248 P CB -0.224 31.480 31.700 0.006 0.000 0.855 249 P HA -0.159 nan 4.420 nan 0.000 0.218 249 P C 0.852 178.147 177.300 -0.008 0.000 1.146 249 P CA 1.488 64.582 63.100 -0.010 0.000 0.813 249 P CB -0.003 31.690 31.700 -0.010 0.000 0.778 250 E N -1.855 118.342 120.200 -0.005 0.000 2.482 250 E HA 0.053 4.403 4.350 0.001 0.000 0.196 250 E C 0.764 177.362 176.600 -0.004 0.000 1.047 250 E CA 0.395 56.793 56.400 -0.004 0.000 0.869 250 E CB -0.354 29.345 29.700 -0.002 0.000 0.836 250 E HN 0.299 nan 8.360 nan 0.000 0.520 251 M N 1.328 120.926 119.600 -0.004 0.000 2.209 251 M HA 0.158 4.638 4.480 0.001 0.000 0.355 251 M C -0.511 175.784 176.300 -0.009 0.000 1.171 251 M CA -0.405 54.892 55.300 -0.004 0.000 1.069 251 M CB 1.183 33.782 32.600 -0.000 0.000 1.622 251 M HN -0.086 nan 8.290 nan 0.000 0.459 252 D N 1.900 122.294 120.400 -0.009 0.000 2.340 252 D HA 0.127 4.767 4.640 0.001 0.000 0.251 252 D C 0.689 176.980 176.300 -0.015 0.000 1.080 252 D CA -0.393 53.599 54.000 -0.014 0.000 0.971 252 D CB 1.651 42.444 40.800 -0.013 0.000 1.137 252 D HN 0.456 nan 8.370 nan 0.000 0.475 253 L N 1.255 122.466 121.223 -0.020 0.000 2.265 253 L HA -0.147 4.193 4.340 0.001 0.000 0.215 253 L C 2.085 178.944 176.870 -0.019 0.000 1.117 253 L CA 1.493 56.319 54.840 -0.023 0.000 0.782 253 L CB -0.344 41.695 42.059 -0.033 0.000 0.914 253 L HN 0.243 nan 8.230 nan 0.000 0.441 254 S N -1.054 114.636 115.700 -0.016 0.000 2.402 254 S HA -0.165 4.305 4.470 0.001 0.000 0.229 254 S C 1.594 176.190 174.600 -0.007 0.000 1.021 254 S CA 0.975 59.168 58.200 -0.012 0.000 0.974 254 S CB -0.212 62.981 63.200 -0.011 0.000 0.800 254 S HN 0.585 nan 8.310 nan 0.000 0.484 255 Q N 0.620 120.417 119.800 -0.006 0.000 2.365 255 Q HA 0.356 4.696 4.340 0.001 0.000 0.203 255 Q C 0.122 176.122 176.000 0.000 0.000 0.929 255 Q CA -0.206 55.596 55.803 -0.002 0.000 0.948 255 Q CB 0.170 28.907 28.738 -0.001 0.000 1.043 255 Q HN 0.420 nan 8.270 nan 0.000 0.505 256 A N 1.404 124.223 122.820 -0.002 0.000 2.310 256 A HA 0.099 4.419 4.320 0.001 0.000 0.300 256 A C 0.016 177.601 177.584 0.001 0.000 1.269 256 A CA -0.416 51.621 52.037 0.001 0.000 0.909 256 A CB 0.391 19.390 19.000 -0.001 0.000 1.144 256 A HN 0.105 nan 8.150 nan 0.000 0.540 257 Q N 2.266 122.068 119.800 0.003 0.000 2.244 257 Q HA 0.034 4.375 4.340 0.001 0.000 0.276 257 Q C -0.666 175.327 176.000 -0.011 0.000 1.122 257 Q CA 0.474 56.276 55.803 0.000 0.000 0.920 257 Q CB 0.280 29.020 28.738 0.002 0.000 1.186 257 Q HN 0.753 nan 8.270 nan 0.000 0.393 258 I N 8.114 128.680 120.570 -0.007 0.000 2.291 258 I HA 0.228 4.399 4.170 0.001 0.000 0.292 258 I C -1.978 174.125 176.117 -0.023 0.000 1.064 258 I CA -2.087 59.208 61.300 -0.008 0.000 1.269 258 I CB 1.070 39.073 38.000 0.006 0.000 1.418 258 I HN 0.407 nan 8.210 nan 0.000 0.485 259 P HA 0.038 nan 4.420 nan 0.000 0.265 259 P C 0.055 177.331 177.300 -0.041 0.000 1.193 259 P CA 0.129 63.048 63.100 -0.302 0.000 0.765 259 P CB 0.735 31.813 31.700 -1.037 0.000 0.823 260 T N -1.285 113.309 114.554 0.066 0.000 3.028 260 T HA 0.152 4.503 4.350 0.001 0.000 0.262 260 T C 0.432 175.316 174.700 0.307 0.000 0.916 260 T CA -0.203 62.089 62.100 0.320 0.000 0.873 260 T CB 0.080 69.135 68.868 0.312 0.000 1.232 260 T HN 0.191 nan 8.240 nan 0.000 0.529 261 K N 1.722 122.240 120.400 0.197 0.000 2.258 261 K HA 0.641 4.962 4.320 0.001 0.000 0.284 261 K C 0.228 176.957 176.600 0.216 0.000 1.051 261 K CA -0.059 56.365 56.287 0.229 0.000 0.923 261 K CB 1.205 33.816 32.500 0.184 0.000 1.046 261 K HN 0.506 nan 8.250 nan 0.000 0.474 262 G N 1.917 110.786 108.800 0.116 0.000 2.321 262 G HA2 0.132 4.092 3.960 0.001 0.000 0.296 262 G HA3 0.132 4.092 3.960 0.001 0.000 0.296 262 G C -1.731 172.938 174.900 -0.384 0.000 1.287 262 G CA -0.769 44.236 45.100 -0.158 0.000 0.846 262 G HN 0.508 nan 8.290 nan 0.000 0.508 263 N N -0.478 117.634 118.700 -0.979 0.000 2.525 263 N HA 0.489 5.230 4.740 0.001 0.000 0.270 263 N C -1.219 173.388 175.510 -1.506 0.000 1.321 263 N CA -0.559 51.859 53.050 -1.055 0.000 0.797 263 N CB 2.646 40.592 38.487 -0.902 0.000 1.529 263 N HN 0.662 nan 8.380 nan 0.000 0.491 264 Q N 0.387 119.643 119.800 -0.906 0.000 2.399 264 Q HA 0.571 4.911 4.340 0.001 0.000 0.276 264 Q C -1.725 174.087 176.000 -0.313 0.000 1.098 264 Q CA -0.683 54.718 55.803 -0.670 0.000 0.827 264 Q CB 2.150 30.677 28.738 -0.351 0.000 1.386 264 Q HN 0.523 nan 8.270 nan 0.000 0.443 265 F N 2.021 121.792 119.950 -0.298 0.000 2.539 265 F HA 0.515 5.042 4.527 0.001 0.000 0.318 265 F C -1.493 174.252 175.800 -0.093 0.000 1.135 265 F CA -0.727 57.186 58.000 -0.144 0.000 0.915 265 F CB 1.384 40.200 39.000 -0.307 0.000 1.176 265 F HN 0.463 nan 8.300 nan 0.000 0.440 266 R N 5.032 125.103 120.500 -0.715 0.000 2.387 266 R HA 0.792 5.132 4.340 0.001 0.000 0.314 266 R C -0.848 174.809 176.300 -1.071 0.000 0.958 266 R CA -0.691 54.955 56.100 -0.758 0.000 0.846 266 R CB 1.347 31.448 30.300 -0.332 0.000 1.147 266 R HN 0.900 nan 8.270 nan 0.000 0.447 267 A N 3.235 125.464 122.820 -0.986 0.000 2.462 267 A HA 0.345 4.665 4.320 0.001 0.000 0.243 267 A C 1.225 178.719 177.584 -0.150 0.000 1.076 267 A CA 0.411 52.181 52.037 -0.446 0.000 0.773 267 A CB 0.670 19.629 19.000 -0.068 0.000 1.010 267 A HN 1.023 nan 8.150 nan 0.000 0.493 268 A N 1.566 124.426 122.820 0.067 0.000 1.940 268 A HA 0.017 4.338 4.320 0.001 0.000 0.219 268 A C 0.604 178.283 177.584 0.158 0.000 1.176 268 A CA 1.680 53.786 52.037 0.115 0.000 0.631 268 A CB -0.267 18.840 19.000 0.177 0.000 0.814 268 A HN 1.214 nan 8.150 nan 0.000 0.446 269 W N -3.158 118.093 121.300 -0.082 0.000 3.274 269 W HA 0.454 5.114 4.660 0.000 0.000 0.327 269 W C 0.427 176.685 176.519 -0.434 0.000 1.172 269 W CA 0.181 57.426 57.345 -0.167 0.000 1.217 269 W CB 1.211 30.632 29.460 -0.065 0.000 1.376 269 W HN 0.758 nan 8.180 nan 0.000 0.507 270 G N 1.934 109.738 108.800 -1.660 0.000 2.229 270 G HA2 0.171 4.132 3.960 0.001 0.000 0.189 270 G HA3 0.171 4.132 3.960 0.001 0.000 0.189 270 G C 0.996 174.615 174.900 -2.135 0.000 1.000 270 G CA 0.496 44.110 45.100 -2.477 0.000 0.663 270 G HN 2.150 nan 8.290 nan 0.000 0.493 271 G N -0.201 107.822 108.800 -1.295 0.000 2.168 271 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 271 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 271 G C 0.349 174.999 174.900 -0.416 0.000 0.977 271 G CA 0.932 45.584 45.100 -0.746 0.000 0.659 271 G HN 1.387 nan 8.290 nan 0.000 0.533 272 H N 0.530 119.468 119.070 -0.221 0.000 2.771 272 H HA 0.532 5.088 4.556 0.001 0.000 0.364 272 H C 0.842 176.109 175.328 -0.103 0.000 1.133 272 H CA 0.761 56.786 56.048 -0.040 0.000 1.423 272 H CB 1.150 30.944 29.762 0.052 0.000 1.425 272 H HN 0.796 nan 8.280 nan 0.000 0.606 273 G N -0.585 108.314 108.800 0.165 0.000 2.698 273 G HA2 0.436 4.397 3.960 0.001 0.000 0.293 273 G HA3 0.436 4.397 3.960 0.001 0.000 0.293 273 G C -1.275 173.766 174.900 0.235 0.000 1.437 273 G CA -0.461 44.682 45.100 0.072 0.000 0.852 273 G HN 0.633 nan 8.290 nan 0.000 0.499 274 S N -1.435 114.384 115.700 0.198 0.000 2.537 274 S HA 0.857 5.327 4.470 0.001 0.000 0.270 274 S C -0.380 174.125 174.600 -0.157 0.000 1.142 274 S CA 0.102 58.345 58.200 0.072 0.000 0.870 274 S CB 1.736 65.003 63.200 0.112 0.000 1.112 274 S HN 1.822 nan 8.310 nan 0.000 0.466 275 G N 1.857 110.248 108.800 -0.682 0.000 2.682 275 G HA2 0.741 4.701 3.960 0.001 0.000 0.300 275 G HA3 0.741 4.701 3.960 0.001 0.000 0.300 275 G C -1.673 172.921 174.900 -0.510 0.000 1.391 275 G CA -0.674 43.949 45.100 -0.796 0.000 0.990 275 G HN 0.885 nan 8.290 nan 0.000 0.501 276 W N 0.713 121.700 121.300 -0.522 0.000 3.167 276 W HA 0.723 5.383 4.660 0.001 0.000 0.324 276 W C -1.832 174.467 176.519 -0.365 0.000 1.230 276 W CA -2.038 55.062 57.345 -0.408 0.000 1.184 276 W CB 0.997 30.289 29.460 -0.280 0.000 1.414 276 W HN 0.508 nan 8.180 nan 0.000 0.551 277 Y N 1.562 121.901 120.300 0.064 0.000 2.308 277 Y HA 0.519 5.069 4.550 0.000 0.000 0.329 277 Y C 0.240 176.260 175.900 0.200 0.000 1.111 277 Y CA -1.209 56.911 58.100 0.035 0.000 1.179 277 Y CB 1.635 40.128 38.460 0.055 0.000 1.201 277 Y HN 0.176 nan 8.280 nan 0.000 0.483 278 V N 3.686 123.821 119.914 0.367 0.000 2.398 278 V HA 0.122 4.242 4.120 0.001 0.000 0.286 278 V C -0.605 175.652 176.094 0.271 0.000 1.026 278 V CA -1.031 61.492 62.300 0.372 0.000 0.868 278 V CB 1.165 33.240 31.823 0.421 0.000 0.982 278 V HN 0.879 nan 8.190 nan 0.000 0.443 279 D N 3.969 124.515 120.400 0.244 0.000 2.812 279 D HA -0.166 4.474 4.640 0.001 0.000 0.237 279 D C 0.147 176.529 176.300 0.136 0.000 1.162 279 D CA 0.890 54.995 54.000 0.175 0.000 0.740 279 D CB -0.315 40.576 40.800 0.152 0.000 1.000 279 D HN 0.845 nan 8.370 nan 0.000 0.416 280 E N -0.481 119.802 120.200 0.138 0.000 3.832 280 E HA 0.241 4.591 4.350 0.001 0.000 0.250 280 E C -2.102 174.552 176.600 0.089 0.000 1.215 280 E CA -1.054 55.389 56.400 0.072 0.000 1.179 280 E CB 0.904 30.594 29.700 -0.017 0.000 1.270 280 E HN -0.008 nan 8.360 nan 0.000 0.405 281 P HA -0.007 nan 4.420 nan 0.000 0.226 281 P C 1.311 178.658 177.300 0.078 0.000 1.153 281 P CA 0.842 64.006 63.100 0.106 0.000 0.777 281 P CB 0.405 32.165 31.700 0.100 0.000 0.794 282 G N 0.530 109.363 108.800 0.054 0.000 2.422 282 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 282 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 282 G C 1.705 176.635 174.900 0.049 0.000 1.146 282 G CA 1.167 46.291 45.100 0.041 0.000 0.769 282 G HN 0.417 nan 8.290 nan 0.000 0.547 283 S N 0.208 115.939 115.700 0.052 0.000 2.402 283 S HA 0.001 4.472 4.470 0.001 0.000 0.229 283 S C 2.200 176.896 174.600 0.160 0.000 1.021 283 S CA 1.197 59.456 58.200 0.098 0.000 0.974 283 S CB -0.205 63.035 63.200 0.067 0.000 0.800 283 S HN 0.201 nan 8.310 nan 0.000 0.484 284 L N 0.388 121.700 121.223 0.148 0.000 2.209 284 L HA 0.400 4.740 4.340 0.001 0.000 0.207 284 L C 2.081 178.978 176.870 0.045 0.000 1.094 284 L CA 1.007 55.935 54.840 0.146 0.000 0.790 284 L CB -0.724 41.401 42.059 0.110 0.000 0.932 284 L HN 0.338 nan 8.230 nan 0.000 0.447 285 L N -0.265 120.980 121.223 0.036 0.000 2.056 285 L HA -0.046 4.295 4.340 0.001 0.000 0.207 285 L C 2.530 179.394 176.870 -0.010 0.000 1.078 285 L CA 1.805 56.646 54.840 0.002 0.000 0.749 285 L CB -0.709 41.364 42.059 0.022 0.000 0.901 285 L HN 0.288 nan 8.230 nan 0.000 0.433 286 A N -1.355 121.478 122.820 0.022 0.000 1.902 286 A HA -0.139 4.181 4.320 0.001 0.000 0.217 286 A C 2.167 179.757 177.584 0.009 0.000 1.181 286 A CA 2.058 54.118 52.037 0.039 0.000 0.623 286 A CB -0.863 18.186 19.000 0.081 0.000 0.818 286 A HN 0.285 nan 8.150 nan 0.000 0.443 287 V N -1.163 118.703 119.914 -0.080 0.000 2.379 287 V HA -0.081 4.039 4.120 0.001 0.000 0.243 287 V C 2.228 178.143 176.094 -0.298 0.000 1.035 287 V CA 1.627 63.739 62.300 -0.313 0.000 1.035 287 V CB -0.402 30.999 31.823 -0.702 0.000 0.673 287 V HN 0.487 nan 8.190 nan 0.000 0.457 288 M N -0.904 118.504 119.600 -0.321 0.000 2.304 288 M HA 0.398 4.879 4.480 0.001 0.000 0.281 288 M C 0.939 176.716 176.300 -0.871 0.000 1.014 288 M CA 0.938 55.882 55.300 -0.593 0.000 1.054 288 M CB 0.443 32.816 32.600 -0.379 0.000 1.551 288 M HN 0.514 nan 8.290 nan 0.000 0.548 289 G N 1.745 110.290 108.800 -0.424 0.000 2.746 289 G HA2 -0.144 3.817 3.960 0.001 0.000 0.685 289 G HA3 -0.144 3.817 3.960 0.001 0.000 0.685 289 G C -2.353 172.461 174.900 -0.143 0.000 1.350 289 G CA -0.559 44.395 45.100 -0.242 0.000 0.837 289 G HN 0.069 nan 8.290 nan 0.000 0.564 290 P HA -0.102 nan 4.420 nan 0.000 0.214 290 P C 1.721 179.019 177.300 -0.004 0.000 1.163 290 P CA 1.791 64.883 63.100 -0.012 0.000 0.883 290 P CB -0.025 31.680 31.700 0.008 0.000 0.788 291 K N -0.243 120.148 120.400 -0.015 0.000 2.044 291 K HA -0.110 4.210 4.320 0.001 0.000 0.210 291 K C 2.182 178.800 176.600 0.029 0.000 1.049 291 K CA 1.342 57.635 56.287 0.010 0.000 0.927 291 K CB -1.326 31.170 32.500 -0.006 0.000 0.713 291 K HN -0.031 nan 8.250 nan 0.000 0.443 292 V N 0.599 120.467 119.914 -0.077 0.000 2.307 292 V HA -0.242 3.878 4.120 0.001 0.000 0.245 292 V C 1.967 178.131 176.094 0.117 0.000 1.045 292 V CA 2.217 64.468 62.300 -0.082 0.000 1.024 292 V CB -0.646 30.901 31.823 -0.460 0.000 0.651 292 V HN 0.414 nan 8.190 nan 0.000 0.449 293 T N -0.384 114.199 114.554 0.048 0.000 2.720 293 T HA -0.324 4.027 4.350 0.001 0.000 0.268 293 T C 1.891 176.708 174.700 0.195 0.000 1.037 293 T CA 2.091 64.266 62.100 0.126 0.000 1.144 293 T CB -0.253 68.654 68.868 0.064 0.000 0.864 293 T HN 0.500 nan 8.240 nan 0.000 0.444 294 Q N 0.266 120.157 119.800 0.151 0.000 2.020 294 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 294 Q C 2.027 178.141 176.000 0.191 0.000 0.982 294 Q CA 1.712 57.602 55.803 0.145 0.000 0.838 294 Q CB -0.713 28.093 28.738 0.113 0.000 0.899 294 Q HN 0.676 nan 8.270 nan 0.000 0.423 295 Y N -0.522 119.853 120.300 0.125 0.000 2.193 295 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 295 Y C 1.957 177.980 175.900 0.205 0.000 1.166 295 Y CA 2.169 60.361 58.100 0.153 0.000 1.181 295 Y CB -0.453 38.115 38.460 0.181 0.000 0.976 295 Y HN 0.437 nan 8.280 nan 0.000 0.520 296 W N 0.799 122.150 121.300 0.085 0.000 2.453 296 W HA -0.139 4.521 4.660 0.000 0.000 0.289 296 W C 1.833 178.329 176.519 -0.039 0.000 1.215 296 W CA 2.376 59.733 57.345 0.020 0.000 1.297 296 W CB -0.248 29.295 29.460 0.139 0.000 1.113 296 W HN 0.298 nan 8.180 nan 0.000 0.551 297 T N -2.163 112.469 114.554 0.131 0.000 3.014 297 T HA 0.091 4.441 4.350 0.001 0.000 0.250 297 T C 0.270 174.955 174.700 -0.024 0.000 1.060 297 T CA 0.201 62.333 62.100 0.053 0.000 1.040 297 T CB 0.394 69.359 68.868 0.163 0.000 0.971 297 T HN 0.311 nan 8.240 nan 0.000 0.497 298 E N -0.496 119.684 120.200 -0.033 0.000 2.401 298 E HA 0.553 4.904 4.350 0.001 0.000 0.280 298 E C -0.239 176.330 176.600 -0.052 0.000 1.039 298 E CA -1.039 55.334 56.400 -0.044 0.000 0.814 298 E CB 1.146 30.842 29.700 -0.006 0.000 1.275 298 E HN 0.454 nan 8.360 nan 0.000 0.448 299 G N 0.816 109.584 108.800 -0.054 0.000 2.384 299 G HA2 -0.075 3.886 3.960 0.001 0.000 0.668 299 G HA3 -0.075 3.886 3.960 0.001 0.000 0.668 299 G C -2.535 172.323 174.900 -0.069 0.000 1.280 299 G CA -0.301 44.773 45.100 -0.043 0.000 0.992 299 G HN 0.436 nan 8.290 nan 0.000 0.512 300 P HA 0.051 nan 4.420 nan 0.000 0.217 300 P C 2.145 179.391 177.300 -0.090 0.000 1.150 300 P CA 2.875 65.944 63.100 -0.053 0.000 0.832 300 P CB -0.016 31.672 31.700 -0.021 0.000 0.787 301 A N -0.111 122.635 122.820 -0.123 0.000 1.929 301 A HA 0.028 4.348 4.320 0.001 0.000 0.216 301 A C 2.294 179.688 177.584 -0.318 0.000 1.176 301 A CA 1.765 53.677 52.037 -0.208 0.000 0.628 301 A CB -1.460 17.373 19.000 -0.278 0.000 0.816 301 A HN 0.189 nan 8.150 nan 0.000 0.444 302 A N -0.307 122.309 122.820 -0.339 0.000 1.968 302 A HA -0.058 4.262 4.320 0.001 0.000 0.217 302 A C 1.862 179.289 177.584 -0.261 0.000 1.169 302 A CA 1.434 53.257 52.037 -0.358 0.000 0.638 302 A CB -0.358 18.455 19.000 -0.312 0.000 0.812 302 A HN 0.597 nan 8.150 nan 0.000 0.446 303 E N -0.798 119.292 120.200 -0.184 0.000 2.152 303 E HA -0.094 4.256 4.350 0.001 0.000 0.192 303 E C 1.822 178.343 176.600 -0.132 0.000 0.983 303 E CA 0.788 57.105 56.400 -0.139 0.000 0.818 303 E CB -0.126 29.515 29.700 -0.098 0.000 0.758 303 E HN 0.507 nan 8.360 nan 0.000 0.467 304 L N 0.650 121.793 121.223 -0.133 0.000 2.093 304 L HA -0.069 4.271 4.340 0.001 0.000 0.208 304 L C 2.142 178.932 176.870 -0.133 0.000 1.085 304 L CA 1.593 56.365 54.840 -0.112 0.000 0.755 304 L CB -0.300 41.703 42.059 -0.094 0.000 0.904 304 L HN 0.027 nan 8.230 nan 0.000 0.435 305 A N -1.151 121.557 122.820 -0.186 0.000 1.969 305 A HA -0.224 4.096 4.320 0.001 0.000 0.218 305 A C 2.306 179.766 177.584 -0.207 0.000 1.169 305 A CA 1.718 53.626 52.037 -0.216 0.000 0.635 305 A CB -0.541 18.262 19.000 -0.328 0.000 0.810 305 A HN 0.573 nan 8.150 nan 0.000 0.445 306 E N -0.695 119.385 120.200 -0.200 0.000 2.299 306 E HA -0.125 4.226 4.350 0.001 0.000 0.193 306 E C 2.087 178.603 176.600 -0.140 0.000 0.998 306 E CA 0.513 56.805 56.400 -0.180 0.000 0.851 306 E CB -0.019 29.580 29.700 -0.169 0.000 0.795 306 E HN 0.761 nan 8.360 nan 0.000 0.492 307 Q N -0.005 119.727 119.800 -0.114 0.000 2.016 307 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 307 Q C 2.206 178.168 176.000 -0.063 0.000 0.978 307 Q CA 1.277 57.031 55.803 -0.082 0.000 0.833 307 Q CB -0.003 28.694 28.738 -0.068 0.000 0.895 307 Q HN 0.130 nan 8.270 nan 0.000 0.427 308 R N 0.300 120.762 120.500 -0.064 0.000 2.081 308 R HA -0.072 4.269 4.340 0.001 0.000 0.235 308 R C 1.151 177.451 176.300 0.001 0.000 1.131 308 R CA 0.847 56.934 56.100 -0.021 0.000 0.960 308 R CB -0.199 30.077 30.300 -0.040 0.000 0.856 308 R HN 0.162 nan 8.270 nan 0.000 0.436 309 L N 0.792 121.941 121.223 -0.124 0.000 2.939 309 L HA 0.133 4.473 4.340 0.001 0.000 0.239 309 L C 1.396 178.071 176.870 -0.326 0.000 1.325 309 L CA -0.286 54.386 54.840 -0.281 0.000 1.170 309 L CB 0.703 42.602 42.059 -0.265 0.000 1.538 309 L HN 0.262 nan 8.230 nan 0.000 0.452 310 G N -1.602 107.068 108.800 -0.216 0.000 2.656 310 G HA2 -0.130 3.831 3.960 0.001 0.000 0.211 310 G HA3 -0.130 3.831 3.960 0.001 0.000 0.211 310 G C 1.479 176.289 174.900 -0.151 0.000 1.137 310 G CA 0.090 45.094 45.100 -0.160 0.000 0.802 310 G HN 0.632 nan 8.290 nan 0.000 0.527 311 H N -0.231 118.787 119.070 -0.088 0.000 2.489 311 H HA -0.023 4.533 4.556 0.000 0.000 0.293 311 H C 1.930 177.205 175.328 -0.087 0.000 1.066 311 H CA 1.561 57.562 56.048 -0.077 0.000 1.305 311 H CB -0.426 29.295 29.762 -0.068 0.000 1.386 311 H HN 0.280 nan 8.280 nan 0.000 0.551 312 T N -0.866 113.375 114.554 -0.520 0.000 3.014 312 T HA 0.239 4.590 4.350 0.001 0.000 0.250 312 T C 1.526 176.066 174.700 -0.266 0.000 1.060 312 T CA 0.932 62.813 62.100 -0.365 0.000 1.040 312 T CB -0.673 67.903 68.868 -0.486 0.000 0.971 312 T HN 0.739 nan 8.240 nan 0.000 0.497 313 G N 2.274 110.920 108.800 -0.256 0.000 2.249 313 G HA2 -0.243 3.717 3.960 0.001 0.000 0.273 313 G HA3 -0.243 3.717 3.960 0.001 0.000 0.273 313 G C 0.030 174.792 174.900 -0.230 0.000 1.036 313 G CA 0.464 45.444 45.100 -0.199 0.000 0.824 313 G HN 0.557 nan 8.290 nan 0.000 0.504 314 M N 1.066 120.507 119.600 -0.265 0.000 2.180 314 M HA 0.255 4.735 4.480 0.001 0.000 0.358 314 M C -1.695 174.486 176.300 -0.199 0.000 1.233 314 M CA -1.720 53.420 55.300 -0.265 0.000 1.114 314 M CB 1.105 33.554 32.600 -0.251 0.000 1.594 314 M HN -0.060 nan 8.290 nan 0.000 0.467 315 P HA 0.059 nan 4.420 nan 0.000 0.241 315 P C 0.621 177.910 177.300 -0.019 0.000 1.760 315 P CA 0.018 63.071 63.100 -0.078 0.000 1.081 315 P CB -0.202 31.474 31.700 -0.039 0.000 1.975 316 V N 3.103 122.955 119.914 -0.102 0.000 2.407 316 V HA -0.214 3.906 4.120 0.001 0.000 0.248 316 V C 2.485 178.498 176.094 -0.135 0.000 1.055 316 V CA 1.680 63.898 62.300 -0.136 0.000 1.049 316 V CB -0.876 30.794 31.823 -0.255 0.000 0.662 316 V HN 0.406 nan 8.190 nan 0.000 0.455 317 R N 0.094 120.504 120.500 -0.151 0.000 2.285 317 R HA -0.008 4.332 4.340 0.001 0.000 0.213 317 R C 2.014 178.355 176.300 0.068 0.000 1.068 317 R CA 0.662 56.688 56.100 -0.123 0.000 1.004 317 R CB -0.134 30.094 30.300 -0.120 0.000 0.873 317 R HN 0.552 nan 8.270 nan 0.000 0.467 318 R N -0.343 120.227 120.500 0.118 0.000 2.335 318 R HA 0.226 4.566 4.340 0.001 0.000 0.210 318 R C 0.392 176.867 176.300 0.291 0.000 0.892 318 R CA 0.057 56.277 56.100 0.200 0.000 1.048 318 R CB 0.317 30.728 30.300 0.185 0.000 1.067 318 R HN 0.105 nan 8.270 nan 0.000 0.524 319 M N 2.731 122.504 119.600 0.289 0.000 2.193 319 M HA 0.159 4.640 4.480 0.001 0.000 0.342 319 M C -0.222 176.311 176.300 0.389 0.000 1.413 319 M CA -0.274 55.210 55.300 0.306 0.000 1.191 319 M CB 1.238 33.890 32.600 0.087 0.000 1.633 319 M HN -0.150 nan 8.290 nan 0.000 0.458 320 V N -0.040 120.070 119.914 0.327 0.000 3.001 320 V HA 0.977 5.097 4.120 0.001 0.000 0.314 320 V C 0.625 176.789 176.094 0.117 0.000 1.099 320 V CA -0.341 62.076 62.300 0.196 0.000 0.989 320 V CB 1.423 33.375 31.823 0.216 0.000 1.040 320 V HN 1.007 nan 8.190 nan 0.000 0.434 321 G N 0.826 109.559 108.800 -0.111 0.000 2.249 321 G HA2 -0.279 3.681 3.960 0.001 0.000 0.273 321 G HA3 -0.279 3.681 3.960 0.001 0.000 0.273 321 G C 0.170 174.906 174.900 -0.273 0.000 1.036 321 G CA 0.893 45.875 45.100 -0.196 0.000 0.824 321 G HN 1.284 nan 8.290 nan 0.000 0.504 322 Q N 0.074 119.693 119.800 -0.301 0.000 2.352 322 Q HA 0.446 4.787 4.340 0.001 0.000 0.260 322 Q C 0.517 176.453 176.000 -0.106 0.000 0.976 322 Q CA -0.146 55.570 55.803 -0.144 0.000 0.881 322 Q CB 0.317 29.034 28.738 -0.035 0.000 1.235 322 Q HN 0.854 nan 8.270 nan 0.000 0.419 323 H N 2.079 121.158 119.070 0.015 0.000 2.637 323 H HA 0.696 5.253 4.556 0.000 0.000 0.363 323 H C -1.231 174.236 175.328 0.232 0.000 1.131 323 H CA -1.033 55.086 56.048 0.117 0.000 1.183 323 H CB 1.400 31.192 29.762 0.049 0.000 1.637 323 H HN 0.610 nan 8.280 nan 0.000 0.531 324 M N 2.131 122.005 119.600 0.456 0.000 2.470 324 M HA 0.505 4.985 4.480 0.001 0.000 0.285 324 M C -1.685 174.827 176.300 0.353 0.000 1.213 324 M CA -0.275 55.278 55.300 0.421 0.000 0.901 324 M CB 2.612 35.528 32.600 0.526 0.000 1.718 324 M HN 0.869 nan 8.290 nan 0.000 0.469 325 T N 4.419 119.151 114.554 0.297 0.000 2.879 325 T HA 0.552 4.902 4.350 0.001 0.000 0.290 325 T C -0.895 173.942 174.700 0.229 0.000 0.993 325 T CA -0.520 61.696 62.100 0.194 0.000 0.975 325 T CB 1.173 70.209 68.868 0.281 0.000 0.981 325 T HN 0.410 nan 8.240 nan 0.000 0.439 326 I N 3.787 124.441 120.570 0.140 0.000 2.297 326 I HA 0.293 4.463 4.170 0.001 0.000 0.291 326 I C 0.260 176.638 176.117 0.435 0.000 1.033 326 I CA -1.069 60.406 61.300 0.292 0.000 1.253 326 I CB 0.084 38.177 38.000 0.156 0.000 1.396 326 I HN 0.653 nan 8.210 nan 0.000 0.476 327 F N 10.253 130.476 119.950 0.455 0.000 2.629 327 F HA 0.098 4.625 4.527 0.001 0.000 0.377 327 F C -1.317 174.707 175.800 0.374 0.000 1.101 327 F CA -0.480 57.689 58.000 0.282 0.000 1.301 327 F CB 0.661 39.681 39.000 0.033 0.000 1.062 327 F HN 0.388 nan 8.300 nan 0.000 0.583 328 P HA 0.013 nan 4.420 nan 0.000 0.218 328 P C 0.301 177.510 177.300 -0.152 0.000 1.151 328 P CA 1.219 63.722 63.100 -0.994 0.000 0.850 328 P CB 0.144 31.000 31.700 -1.407 0.000 0.801 329 T N -4.013 110.539 114.554 -0.004 0.000 3.355 329 T HA 0.322 4.672 4.350 0.001 0.000 0.276 329 T C -0.218 174.527 174.700 0.076 0.000 1.003 329 T CA -0.531 61.711 62.100 0.237 0.000 0.943 329 T CB -1.483 67.493 68.868 0.180 0.000 1.158 329 T HN 0.026 nan 8.240 nan 0.000 0.513 330 C N 2.188 121.515 119.300 0.045 0.000 2.321 330 C HA 0.775 5.235 4.460 0.001 0.000 0.323 330 C C -0.394 174.360 174.990 -0.394 0.000 1.191 330 C CA -0.178 58.742 59.018 -0.165 0.000 1.455 330 C CB -0.674 27.108 27.740 0.070 0.000 2.083 330 C HN 0.607 nan 8.230 nan 0.000 0.442 331 S N 5.172 120.538 115.700 -0.557 0.000 2.502 331 S HA 0.769 5.239 4.470 0.001 0.000 0.304 331 S C -0.899 173.389 174.600 -0.520 0.000 1.097 331 S CA -0.252 57.670 58.200 -0.463 0.000 1.045 331 S CB 0.813 63.874 63.200 -0.232 0.000 1.019 331 S HN 0.673 nan 8.310 nan 0.000 0.481 332 F N 1.472 121.509 119.950 0.144 0.000 2.541 332 F HA 0.625 5.153 4.527 0.001 0.000 0.331 332 F C -0.033 175.910 175.800 0.239 0.000 1.057 332 F CA -1.253 56.815 58.000 0.113 0.000 0.975 332 F CB 1.052 40.112 39.000 0.100 0.000 1.246 332 F HN 0.213 nan 8.300 nan 0.000 0.484 333 L N 2.482 123.898 121.223 0.323 0.000 2.457 333 L HA 0.297 4.637 4.340 0.001 0.000 0.252 333 L C -2.178 174.680 176.870 -0.021 0.000 1.132 333 L CA -1.505 53.409 54.840 0.124 0.000 0.938 333 L CB 1.202 43.309 42.059 0.081 0.000 1.246 333 L HN 0.314 nan 8.230 nan 0.000 0.476 334 P HA -0.154 nan 4.420 nan 0.000 0.216 334 P C 1.363 178.557 177.300 -0.176 0.000 1.150 334 P CA 1.456 64.538 63.100 -0.029 0.000 0.843 334 P CB 0.208 31.932 31.700 0.040 0.000 0.787 335 T N -2.023 112.242 114.554 -0.482 0.000 2.904 335 T HA -0.010 4.340 4.350 0.001 0.000 0.267 335 T C 1.306 175.699 174.700 -0.512 0.000 1.059 335 T CA 1.018 62.541 62.100 -0.962 0.000 1.137 335 T CB -0.815 67.453 68.868 -1.000 0.000 0.879 335 T HN 0.181 nan 8.240 nan 0.000 0.467 336 F N 0.915 120.791 119.950 -0.123 0.000 2.776 336 F HA 0.280 4.807 4.527 0.000 0.000 0.300 336 F C 0.882 176.801 175.800 0.199 0.000 1.116 336 F CA -0.706 57.333 58.000 0.065 0.000 1.375 336 F CB -0.228 38.812 39.000 0.065 0.000 1.109 336 F HN -0.006 nan 8.300 nan 0.000 0.585 337 N N 1.115 119.928 118.700 0.188 0.000 2.741 337 N HA -0.255 4.486 4.740 0.001 0.000 0.251 337 N C -0.534 175.008 175.510 0.054 0.000 1.112 337 N CA 0.431 53.513 53.050 0.052 0.000 0.750 337 N CB -1.779 36.624 38.487 -0.140 0.000 1.119 337 N HN 0.368 nan 8.380 nan 0.000 0.561 338 N N 0.686 119.445 118.700 0.098 0.000 2.426 338 N HA 0.428 5.169 4.740 0.001 0.000 0.275 338 N C -0.800 174.697 175.510 -0.021 0.000 1.019 338 N CA -0.350 52.725 53.050 0.041 0.000 0.941 338 N CB 0.916 39.421 38.487 0.030 0.000 1.123 338 N HN 0.245 nan 8.380 nan 0.000 0.486 339 I N 2.964 123.408 120.570 -0.211 0.000 2.498 339 I HA 0.464 4.634 4.170 0.001 0.000 0.290 339 I C -1.265 174.602 176.117 -0.416 0.000 1.032 339 I CA -0.645 60.484 61.300 -0.286 0.000 1.073 339 I CB 1.189 38.984 38.000 -0.343 0.000 1.251 339 I HN 0.381 nan 8.210 nan 0.000 0.426 340 R N 7.831 128.030 120.500 -0.501 0.000 2.534 340 R HA 0.604 4.944 4.340 0.001 0.000 0.301 340 R C -1.353 174.381 176.300 -0.943 0.000 0.961 340 R CA -0.703 54.926 56.100 -0.785 0.000 0.871 340 R CB 1.564 31.088 30.300 -1.294 0.000 1.170 340 R HN 0.650 nan 8.270 nan 0.000 0.446 341 I N 2.072 122.187 120.570 -0.758 0.000 2.362 341 I HA 0.350 4.520 4.170 0.001 0.000 0.289 341 I C -0.570 175.011 176.117 -0.894 0.000 0.994 341 I CA -0.787 60.064 61.300 -0.749 0.000 1.158 341 I CB 0.981 38.699 38.000 -0.470 0.000 1.315 341 I HN 0.353 nan 8.210 nan 0.000 0.451 342 W N 4.929 125.996 121.300 -0.388 0.000 2.331 342 W HA 0.391 5.052 4.660 0.001 0.000 0.306 342 W C 0.067 176.311 176.519 -0.458 0.000 1.162 342 W CA -0.569 56.577 57.345 -0.332 0.000 1.232 342 W CB 0.293 29.681 29.460 -0.121 0.000 1.235 342 W HN 0.353 nan 8.180 nan 0.000 0.479 343 H N 4.215 123.227 119.070 -0.096 0.000 2.597 343 H HA 0.229 4.785 4.556 0.000 0.000 0.303 343 H C -2.069 173.126 175.328 -0.221 0.000 1.057 343 H CA -2.480 53.391 56.048 -0.296 0.000 1.261 343 H CB 0.837 30.282 29.762 -0.527 0.000 1.397 343 H HN 0.080 nan 8.280 nan 0.000 0.461 344 P HA 0.057 nan 4.420 nan 0.000 0.268 344 P C 0.168 177.438 177.300 -0.049 0.000 1.204 344 P CA -0.225 62.801 63.100 -0.123 0.000 0.768 344 P CB 1.059 32.482 31.700 -0.461 0.000 0.842 345 R N 2.324 122.819 120.500 -0.009 0.000 2.674 345 R HA 0.464 4.805 4.340 0.001 0.000 0.270 345 R C 0.580 176.775 176.300 -0.175 0.000 1.492 345 R CA -0.164 55.901 56.100 -0.059 0.000 1.624 345 R CB 0.440 30.713 30.300 -0.046 0.000 1.307 345 R HN 0.919 nan 8.270 nan 0.000 0.683 346 G N 2.056 110.568 108.800 -0.480 0.000 2.757 346 G HA2 -0.204 3.756 3.960 0.001 0.000 0.638 346 G HA3 -0.204 3.756 3.960 0.001 0.000 0.638 346 G C -2.042 172.255 174.900 -1.004 0.000 1.344 346 G CA -0.657 43.871 45.100 -0.954 0.000 0.855 346 G HN 0.107 nan 8.290 nan 0.000 0.537 347 P HA 0.039 nan 4.420 nan 0.000 0.229 347 P C 0.784 178.045 177.300 -0.066 0.000 1.160 347 P CA 0.998 63.959 63.100 -0.232 0.000 0.777 347 P CB 0.106 31.768 31.700 -0.064 0.000 0.814 348 N N -0.025 118.628 118.700 -0.078 0.000 2.238 348 N HA 0.124 4.864 4.740 0.001 0.000 0.222 348 N C 0.006 175.528 175.510 0.019 0.000 1.133 348 N CA 0.203 53.254 53.050 0.003 0.000 0.854 348 N CB 1.124 39.617 38.487 0.009 0.000 1.041 348 N HN 0.344 nan 8.380 nan 0.000 0.510 349 E N 0.730 120.934 120.200 0.007 0.000 2.380 349 E HA 0.381 4.732 4.350 0.001 0.000 0.281 349 E C -1.455 175.182 176.600 0.061 0.000 0.999 349 E CA -0.569 55.855 56.400 0.040 0.000 0.800 349 E CB 2.017 31.729 29.700 0.020 0.000 1.228 349 E HN 0.103 nan 8.360 nan 0.000 0.436 350 I N -1.323 119.306 120.570 0.098 0.000 3.174 350 I HA 0.613 4.783 4.170 0.001 0.000 0.313 350 I C -0.921 175.267 176.117 0.119 0.000 1.155 350 I CA -0.930 60.439 61.300 0.115 0.000 0.977 350 I CB 2.329 40.423 38.000 0.157 0.000 1.248 350 I HN 0.321 nan 8.210 nan 0.000 0.453 351 E N 1.908 122.179 120.200 0.118 0.000 2.187 351 E HA 0.517 4.867 4.350 0.001 0.000 0.268 351 E C -1.397 175.272 176.600 0.114 0.000 0.896 351 E CA -0.951 55.541 56.400 0.154 0.000 0.766 351 E CB 2.999 32.856 29.700 0.261 0.000 1.142 351 E HN 0.416 nan 8.360 nan 0.000 0.408 352 V N 3.362 123.217 119.914 -0.099 0.000 2.318 352 V HA 0.197 4.318 4.120 0.001 0.000 0.271 352 V C -0.937 174.974 176.094 -0.305 0.000 1.030 352 V CA -0.754 61.318 62.300 -0.380 0.000 0.844 352 V CB -0.103 31.138 31.823 -0.970 0.000 1.015 352 V HN 0.592 nan 8.190 nan 0.000 0.460 353 W N 3.723 124.757 121.300 -0.442 0.000 2.314 353 W HA 0.760 5.420 4.660 0.001 0.000 0.310 353 W C 0.218 176.628 176.519 -0.182 0.000 1.075 353 W CA -0.789 56.425 57.345 -0.218 0.000 1.253 353 W CB 1.432 30.842 29.460 -0.083 0.000 1.238 353 W HN 0.619 nan 8.180 nan 0.000 0.440 354 A N 5.079 127.992 122.820 0.156 0.000 2.374 354 A HA 0.985 5.306 4.320 0.001 0.000 0.317 354 A C -1.397 176.423 177.584 0.394 0.000 1.094 354 A CA -0.588 51.570 52.037 0.201 0.000 0.765 354 A CB 1.248 20.410 19.000 0.269 0.000 1.268 354 A HN 0.650 nan 8.150 nan 0.000 0.438 355 F N -1.225 118.802 119.950 0.129 0.000 2.741 355 F HA 0.819 5.346 4.527 0.000 0.000 0.313 355 F C -0.653 175.232 175.800 0.142 0.000 1.153 355 F CA -0.735 57.356 58.000 0.152 0.000 0.931 355 F CB 1.370 40.485 39.000 0.192 0.000 1.335 355 F HN 0.403 nan 8.300 nan 0.000 0.460 356 T N 2.752 117.414 114.554 0.180 0.000 2.841 356 T HA 0.660 5.011 4.350 0.001 0.000 0.283 356 T C -0.591 174.132 174.700 0.037 0.000 1.000 356 T CA -0.638 61.491 62.100 0.049 0.000 0.977 356 T CB 1.671 70.614 68.868 0.126 0.000 0.979 356 T HN 0.611 nan 8.240 nan 0.000 0.446 357 L N 2.533 123.711 121.223 -0.075 0.000 2.352 357 L HA 0.901 5.242 4.340 0.001 0.000 0.269 357 L C -0.126 176.621 176.870 -0.205 0.000 1.034 357 L CA -1.213 53.547 54.840 -0.133 0.000 0.806 357 L CB 1.383 43.356 42.059 -0.143 0.000 1.244 357 L HN 0.457 nan 8.230 nan 0.000 0.447 358 V N -2.923 116.866 119.914 -0.208 0.000 3.114 358 V HA 0.460 4.580 4.120 0.001 0.000 0.308 358 V C -1.039 174.968 176.094 -0.145 0.000 1.168 358 V CA -1.100 61.045 62.300 -0.258 0.000 1.015 358 V CB 2.013 33.719 31.823 -0.196 0.000 1.050 358 V HN 0.515 nan 8.190 nan 0.000 0.433 359 D N 1.737 122.083 120.400 -0.090 0.000 2.417 359 D HA 0.407 5.048 4.640 0.001 0.000 0.250 359 D C 1.237 177.535 176.300 -0.004 0.000 1.166 359 D CA 0.829 54.833 54.000 0.006 0.000 0.881 359 D CB 1.850 42.727 40.800 0.128 0.000 1.164 359 D HN 0.927 nan 8.370 nan 0.000 0.467 360 A N 3.491 126.309 122.820 -0.003 0.000 1.986 360 A HA -0.229 4.091 4.320 0.001 0.000 0.220 360 A C 1.392 178.981 177.584 0.009 0.000 1.171 360 A CA 1.724 53.758 52.037 -0.005 0.000 0.640 360 A CB -0.141 18.860 19.000 0.002 0.000 0.811 360 A HN 0.610 nan 8.150 nan 0.000 0.451 361 D N -0.832 119.585 120.400 0.029 0.000 2.369 361 D HA 0.419 5.059 4.640 0.001 0.000 0.211 361 D C 0.614 176.951 176.300 0.062 0.000 1.077 361 D CA 0.343 54.367 54.000 0.039 0.000 0.842 361 D CB -0.593 40.231 40.800 0.040 0.000 0.947 361 D HN 0.383 nan 8.370 nan 0.000 0.509 362 A N 1.266 124.124 122.820 0.063 0.000 2.483 362 A HA 0.417 4.737 4.320 0.001 0.000 0.238 362 A C -2.183 175.405 177.584 0.007 0.000 1.070 362 A CA -0.874 51.193 52.037 0.051 0.000 0.770 362 A CB -0.238 18.724 19.000 -0.063 0.000 1.008 362 A HN 0.066 nan 8.150 nan 0.000 0.497 363 P HA 0.185 nan 4.420 nan 0.000 0.269 363 P C 0.858 178.152 177.300 -0.009 0.000 1.209 363 P CA 0.600 63.706 63.100 0.011 0.000 0.776 363 P CB 0.690 32.407 31.700 0.028 0.000 0.876 364 A N 2.863 125.686 122.820 0.005 0.000 1.948 364 A HA -0.254 4.066 4.320 0.001 0.000 0.220 364 A C 1.906 179.494 177.584 0.008 0.000 1.177 364 A CA 1.670 53.711 52.037 0.007 0.000 0.636 364 A CB -1.046 17.960 19.000 0.011 0.000 0.815 364 A HN 0.640 nan 8.150 nan 0.000 0.449 365 E N -0.667 119.537 120.200 0.007 0.000 2.204 365 E HA -0.118 4.233 4.350 0.001 0.000 0.194 365 E C 1.725 178.324 176.600 -0.002 0.000 0.989 365 E CA 0.812 57.217 56.400 0.008 0.000 0.824 365 E CB -0.122 29.586 29.700 0.013 0.000 0.756 365 E HN 0.587 nan 8.360 nan 0.000 0.477 366 I N 1.218 121.767 120.570 -0.034 0.000 2.406 366 I HA -0.175 3.995 4.170 0.001 0.000 0.249 366 I C 2.085 178.237 176.117 0.059 0.000 1.122 366 I CA 0.913 62.170 61.300 -0.072 0.000 1.431 366 I CB -0.747 37.062 38.000 -0.319 0.000 1.087 366 I HN 0.012 nan 8.210 nan 0.000 0.424 367 K N 0.894 121.312 120.400 0.031 0.000 2.032 367 K HA -0.239 4.081 4.320 0.001 0.000 0.209 367 K C 1.985 178.645 176.600 0.100 0.000 1.048 367 K CA 1.485 57.809 56.287 0.061 0.000 0.927 367 K CB -0.297 32.213 32.500 0.017 0.000 0.712 367 K HN 0.228 nan 8.250 nan 0.000 0.441 368 E N 1.558 121.798 120.200 0.067 0.000 2.072 368 E HA -0.192 4.159 4.350 0.001 0.000 0.191 368 E C 1.910 178.565 176.600 0.092 0.000 0.985 368 E CA 1.479 57.919 56.400 0.066 0.000 0.801 368 E CB -0.085 29.639 29.700 0.040 0.000 0.750 368 E HN 0.210 nan 8.360 nan 0.000 0.452 369 E N -0.878 119.370 120.200 0.081 0.000 2.077 369 E HA -0.165 4.186 4.350 0.001 0.000 0.193 369 E C 1.757 178.422 176.600 0.108 0.000 0.989 369 E CA 1.261 57.713 56.400 0.087 0.000 0.800 369 E CB -0.429 29.252 29.700 -0.032 0.000 0.746 369 E HN 0.469 nan 8.360 nan 0.000 0.452 370 Y N -0.160 120.171 120.300 0.052 0.000 2.274 370 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 370 Y C 2.531 178.489 175.900 0.096 0.000 1.145 370 Y CA 1.546 59.685 58.100 0.064 0.000 1.203 370 Y CB 0.046 38.524 38.460 0.030 0.000 0.984 370 Y HN -0.023 nan 8.280 nan 0.000 0.533 371 R N 0.322 120.959 120.500 0.228 0.000 2.062 371 R HA -0.112 4.228 4.340 0.001 0.000 0.229 371 R C 2.296 178.660 176.300 0.107 0.000 1.128 371 R CA 1.091 57.282 56.100 0.152 0.000 0.960 371 R CB -0.044 30.319 30.300 0.105 0.000 0.855 371 R HN 0.248 nan 8.270 nan 0.000 0.432 372 R N -0.704 119.844 120.500 0.080 0.000 2.083 372 R HA -0.154 4.187 4.340 0.001 0.000 0.237 372 R C 2.094 178.329 176.300 -0.109 0.000 1.137 372 R CA 1.877 57.959 56.100 -0.031 0.000 0.951 372 R CB -0.542 29.706 30.300 -0.087 0.000 0.851 372 R HN 0.449 nan 8.270 nan 0.000 0.434 373 H N -0.125 118.911 119.070 -0.056 0.000 2.470 373 H HA 0.077 4.633 4.556 0.000 0.000 0.289 373 H C 1.797 177.047 175.328 -0.130 0.000 1.033 373 H CA 0.766 56.738 56.048 -0.126 0.000 1.331 373 H CB -0.048 29.612 29.762 -0.170 0.000 1.414 373 H HN 0.228 nan 8.280 nan 0.000 0.545 374 N N 0.237 119.015 118.700 0.130 0.000 2.188 374 N HA -0.093 4.648 4.740 0.001 0.000 0.184 374 N C 1.631 177.206 175.510 0.108 0.000 1.018 374 N CA 1.047 54.220 53.050 0.206 0.000 0.858 374 N CB 0.137 38.795 38.487 0.285 0.000 0.989 374 N HN 0.316 nan 8.380 nan 0.000 0.426 375 I N 0.980 121.576 120.570 0.045 0.000 2.202 375 I HA -0.214 3.956 4.170 0.001 0.000 0.242 375 I C 2.678 178.747 176.117 -0.080 0.000 1.091 375 I CA 0.846 62.145 61.300 -0.002 0.000 1.368 375 I CB -0.198 37.796 38.000 -0.010 0.000 1.058 375 I HN 0.056 nan 8.210 nan 0.000 0.410 376 R N 0.899 121.316 120.500 -0.138 0.000 2.096 376 R HA -0.140 4.200 4.340 0.001 0.000 0.235 376 R C 1.863 178.025 176.300 -0.229 0.000 1.127 376 R CA 1.578 57.566 56.100 -0.186 0.000 0.968 376 R CB 0.014 30.166 30.300 -0.246 0.000 0.861 376 R HN 0.428 nan 8.270 nan 0.000 0.440 377 N N -1.208 117.255 118.700 -0.395 0.000 2.499 377 N HA 0.001 4.741 4.740 0.001 0.000 0.182 377 N C 0.441 175.562 175.510 -0.648 0.000 1.034 377 N CA 0.830 53.441 53.050 -0.732 0.000 0.882 377 N CB 0.367 37.878 38.487 -1.626 0.000 1.125 377 N HN 0.138 nan 8.380 nan 0.000 0.436 378 F N 0.749 120.728 119.950 0.049 0.000 2.729 378 F HA 0.293 4.820 4.527 0.001 0.000 0.315 378 F C 1.237 177.117 175.800 0.134 0.000 1.102 378 F CA -0.856 57.231 58.000 0.145 0.000 1.204 378 F CB -0.286 38.832 39.000 0.197 0.000 1.052 378 F HN -0.199 nan 8.300 nan 0.000 0.551 379 S N 0.521 116.276 115.700 0.091 0.000 2.641 379 S HA 0.541 5.012 4.470 0.001 0.000 0.261 379 S C 1.778 176.067 174.600 -0.518 0.000 1.257 379 S CA -0.083 58.049 58.200 -0.113 0.000 0.983 379 S CB 1.100 64.253 63.200 -0.078 0.000 0.990 379 S HN 0.166 nan 8.310 nan 0.000 0.572 380 A N 0.600 122.842 122.820 -0.964 0.000 1.948 380 A HA 0.095 4.416 4.320 0.001 0.000 0.220 380 A C 1.868 179.133 177.584 -0.533 0.000 1.177 380 A CA 1.672 52.994 52.037 -1.191 0.000 0.636 380 A CB -1.570 16.899 19.000 -0.886 0.000 0.815 380 A HN 1.286 nan 8.150 nan 0.000 0.449 381 G N -0.685 107.923 108.800 -0.319 0.000 3.523 381 G HA2 0.444 4.404 3.960 0.001 0.000 0.270 381 G HA3 0.444 4.404 3.960 0.001 0.000 0.270 381 G C 0.554 175.370 174.900 -0.139 0.000 1.134 381 G CA 0.379 45.367 45.100 -0.186 0.000 0.825 381 G HN 0.701 nan 8.290 nan 0.000 0.534 382 G N -0.193 108.525 108.800 -0.136 0.000 2.483 382 G HA2 0.343 4.304 3.960 0.001 0.000 0.248 382 G HA3 0.343 4.304 3.960 0.001 0.000 0.248 382 G C 1.285 176.155 174.900 -0.049 0.000 1.248 382 G CA 0.253 45.296 45.100 -0.096 0.000 0.838 382 G HN 0.566 nan 8.290 nan 0.000 0.566 383 V N -0.199 119.685 119.914 -0.050 0.000 2.970 383 V HA 0.024 4.145 4.120 0.001 0.000 0.260 383 V C 1.887 177.973 176.094 -0.013 0.000 1.100 383 V CA 1.255 63.534 62.300 -0.036 0.000 1.122 383 V CB -0.865 30.926 31.823 -0.053 0.000 0.721 383 V HN 0.506 nan 8.190 nan 0.000 0.483 384 F N 0.863 120.734 119.950 -0.131 0.000 2.274 384 F HA 0.234 4.761 4.527 0.000 0.000 0.288 384 F C 2.437 178.366 175.800 0.214 0.000 1.069 384 F CA 1.393 59.388 58.000 -0.009 0.000 1.343 384 F CB -0.402 38.451 39.000 -0.245 0.000 1.089 384 F HN 0.189 nan 8.300 nan 0.000 0.517 385 E N 0.706 121.116 120.200 0.351 0.000 2.058 385 E HA -0.231 4.120 4.350 0.001 0.000 0.194 385 E C 2.036 178.723 176.600 0.145 0.000 0.997 385 E CA 1.660 58.254 56.400 0.322 0.000 0.801 385 E CB -0.393 29.471 29.700 0.274 0.000 0.746 385 E HN 0.396 nan 8.360 nan 0.000 0.450 386 Q N -0.146 119.682 119.800 0.047 0.000 2.156 386 Q HA -0.225 4.115 4.340 0.001 0.000 0.211 386 Q C 1.602 177.576 176.000 -0.044 0.000 0.995 386 Q CA 1.815 57.606 55.803 -0.020 0.000 0.877 386 Q CB -0.171 28.540 28.738 -0.046 0.000 0.920 386 Q HN 0.424 nan 8.270 nan 0.000 0.416 387 D N -0.113 120.261 120.400 -0.043 0.000 2.213 387 D HA -0.082 4.558 4.640 0.001 0.000 0.205 387 D C 1.325 177.478 176.300 -0.245 0.000 0.961 387 D CA 0.629 54.549 54.000 -0.133 0.000 0.853 387 D CB -0.108 40.595 40.800 -0.161 0.000 0.967 387 D HN 0.212 nan 8.370 nan 0.000 0.496 388 D N 0.897 121.148 120.400 -0.249 0.000 2.084 388 D HA -0.117 4.523 4.640 0.001 0.000 0.194 388 D C 2.176 177.897 176.300 -0.964 0.000 0.990 388 D CA 1.294 54.895 54.000 -0.666 0.000 0.826 388 D CB -0.430 40.033 40.800 -0.561 0.000 0.971 388 D HN 0.229 nan 8.370 nan 0.000 0.453 389 G N 0.904 109.433 108.800 -0.452 0.000 2.440 389 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 389 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 389 G C 1.592 176.426 174.900 -0.110 0.000 1.154 389 G CA 1.169 46.188 45.100 -0.136 0.000 0.767 389 G HN 0.248 nan 8.290 nan 0.000 0.552 390 E N 1.206 121.321 120.200 -0.143 0.000 2.070 390 E HA -0.150 4.200 4.350 0.001 0.000 0.197 390 E C 2.228 178.748 176.600 -0.134 0.000 1.004 390 E CA 1.905 58.239 56.400 -0.110 0.000 0.805 390 E CB -0.616 29.016 29.700 -0.114 0.000 0.744 390 E HN 0.641 nan 8.360 nan 0.000 0.451 391 N N -0.922 117.639 118.700 -0.231 0.000 2.058 391 N HA -0.157 4.583 4.740 0.001 0.000 0.191 391 N C 1.464 176.902 175.510 -0.119 0.000 1.037 391 N CA 1.321 54.245 53.050 -0.210 0.000 0.848 391 N CB -0.286 38.029 38.487 -0.287 0.000 1.021 391 N HN 0.273 nan 8.380 nan 0.000 0.422 392 W N 1.068 122.248 121.300 -0.200 0.000 2.363 392 W HA -0.005 4.656 4.660 0.001 0.000 0.296 392 W C 2.086 178.463 176.519 -0.237 0.000 1.212 392 W CA 0.155 57.317 57.345 -0.305 0.000 1.260 392 W CB -1.260 28.085 29.460 -0.191 0.000 1.131 392 W HN -0.083 nan 8.180 nan 0.000 0.530 393 V N 0.790 120.757 119.914 0.089 0.000 2.287 393 V HA -0.279 3.841 4.120 0.001 0.000 0.248 393 V C 2.425 178.512 176.094 -0.012 0.000 1.053 393 V CA 2.100 64.428 62.300 0.047 0.000 1.027 393 V CB -0.622 31.230 31.823 0.047 0.000 0.646 393 V HN 0.018 nan 8.190 nan 0.000 0.447 394 E N -0.236 119.937 120.200 -0.045 0.000 2.072 394 E HA -0.085 4.265 4.350 0.001 0.000 0.190 394 E C 2.149 178.694 176.600 -0.092 0.000 0.982 394 E CA 1.053 57.417 56.400 -0.060 0.000 0.803 394 E CB -0.290 29.371 29.700 -0.065 0.000 0.755 394 E HN 0.585 nan 8.360 nan 0.000 0.453 395 I N 1.001 121.472 120.570 -0.167 0.000 2.118 395 I HA -0.337 3.834 4.170 0.001 0.000 0.241 395 I C 2.640 178.648 176.117 -0.181 0.000 1.070 395 I CA 1.419 62.563 61.300 -0.260 0.000 1.327 395 I CB -0.287 37.355 38.000 -0.597 0.000 1.034 395 I HN 0.080 nan 8.210 nan 0.000 0.405 396 Q N 1.118 120.822 119.800 -0.160 0.000 2.170 396 Q HA -0.239 4.101 4.340 0.001 0.000 0.203 396 Q C 1.984 177.989 176.000 0.008 0.000 0.976 396 Q CA 1.681 57.473 55.803 -0.018 0.000 0.858 396 Q CB -0.133 28.620 28.738 0.026 0.000 0.907 396 Q HN 0.254 nan 8.270 nan 0.000 0.433 397 K N -0.830 119.564 120.400 -0.009 0.000 2.057 397 K HA -0.038 4.282 4.320 0.001 0.000 0.206 397 K C 1.838 178.441 176.600 0.005 0.000 1.050 397 K CA 1.765 58.054 56.287 0.004 0.000 0.935 397 K CB -0.947 31.552 32.500 -0.002 0.000 0.715 397 K HN 0.257 nan 8.250 nan 0.000 0.439 398 G N 0.494 109.287 108.800 -0.012 0.000 2.448 398 G HA2 -0.146 3.814 3.960 0.001 0.000 0.219 398 G HA3 -0.146 3.814 3.960 0.001 0.000 0.219 398 G C 1.221 176.131 174.900 0.015 0.000 1.127 398 G CA 0.776 45.872 45.100 -0.006 0.000 0.766 398 G HN 0.318 nan 8.290 nan 0.000 0.552 399 L N -0.038 121.203 121.223 0.030 0.000 2.627 399 L HA 0.183 4.524 4.340 0.001 0.000 0.233 399 L C 2.692 179.603 176.870 0.069 0.000 1.144 399 L CA -0.135 54.742 54.840 0.061 0.000 0.892 399 L CB -0.071 42.051 42.059 0.106 0.000 1.039 399 L HN 0.147 nan 8.230 nan 0.000 0.442 400 R N 0.454 120.988 120.500 0.057 0.000 2.115 400 R HA 0.021 4.361 4.340 0.001 0.000 0.226 400 R C 1.270 177.615 176.300 0.075 0.000 1.100 400 R CA 0.588 56.726 56.100 0.063 0.000 0.980 400 R CB -0.218 30.112 30.300 0.049 0.000 0.875 400 R HN 0.327 nan 8.270 nan 0.000 0.445 401 G N -0.453 108.388 108.800 0.068 0.000 2.527 401 G HA2 -0.080 3.880 3.960 0.001 0.000 0.248 401 G HA3 -0.080 3.880 3.960 0.001 0.000 0.248 401 G C 0.057 175.026 174.900 0.116 0.000 1.231 401 G CA -0.384 44.768 45.100 0.087 0.000 0.838 401 G HN 0.203 nan 8.290 nan 0.000 0.570 402 Y N 0.994 121.309 120.300 0.026 0.000 2.184 402 Y HA -0.009 4.541 4.550 0.001 0.000 0.290 402 Y C 2.443 178.358 175.900 0.025 0.000 1.129 402 Y CA 1.783 59.899 58.100 0.027 0.000 1.144 402 Y CB 0.166 38.638 38.460 0.021 0.000 0.995 402 Y HN 0.352 nan 8.280 nan 0.000 0.513 403 K N 0.620 120.898 120.400 -0.204 0.000 2.217 403 K HA 0.021 4.341 4.320 0.001 0.000 0.202 403 K C 2.233 178.731 176.600 -0.170 0.000 1.051 403 K CA 0.906 57.023 56.287 -0.284 0.000 0.952 403 K CB -0.647 31.800 32.500 -0.089 0.000 0.736 403 K HN 0.463 nan 8.250 nan 0.000 0.453 404 A N 1.566 124.336 122.820 -0.082 0.000 2.019 404 A HA -0.145 4.175 4.320 0.001 0.000 0.219 404 A C 1.726 179.284 177.584 -0.043 0.000 1.164 404 A CA 1.395 53.407 52.037 -0.041 0.000 0.644 404 A CB -0.120 18.878 19.000 -0.003 0.000 0.805 404 A HN 0.246 nan 8.150 nan 0.000 0.449 405 K N -0.139 120.217 120.400 -0.074 0.000 2.358 405 K HA 0.052 4.372 4.320 0.001 0.000 0.197 405 K C 1.931 178.466 176.600 -0.109 0.000 1.025 405 K CA 0.682 56.939 56.287 -0.050 0.000 1.104 405 K CB 0.294 32.796 32.500 0.005 0.000 0.855 405 K HN 0.598 nan 8.250 nan 0.000 0.531 406 S N 0.954 116.527 115.700 -0.212 0.000 2.335 406 S HA -0.106 4.364 4.470 0.001 0.000 0.217 406 S C 1.020 175.551 174.600 -0.115 0.000 1.032 406 S CA 0.441 58.502 58.200 -0.232 0.000 0.985 406 S CB -0.184 62.799 63.200 -0.362 0.000 0.896 406 S HN 0.183 nan 8.310 nan 0.000 0.445 407 Q N 2.810 122.555 119.800 -0.093 0.000 2.259 407 Q HA 0.449 4.789 4.340 0.001 0.000 0.246 407 Q C -2.399 173.576 176.000 -0.041 0.000 0.920 407 Q CA -2.360 53.409 55.803 -0.056 0.000 0.895 407 Q CB 0.783 29.492 28.738 -0.048 0.000 1.220 407 Q HN 0.402 nan 8.270 nan 0.000 0.439 408 P HA 0.103 nan 4.420 nan 0.000 0.274 408 P C -0.876 176.406 177.300 -0.030 0.000 1.256 408 P CA -0.072 63.007 63.100 -0.034 0.000 0.795 408 P CB 0.770 32.448 31.700 -0.036 0.000 1.038 409 L N 0.992 122.194 121.223 -0.035 0.000 2.325 409 L HA 0.366 4.706 4.340 0.001 0.000 0.278 409 L C 0.898 177.746 176.870 -0.037 0.000 1.023 409 L CA -0.878 53.947 54.840 -0.024 0.000 0.811 409 L CB 0.894 42.953 42.059 -0.001 0.000 1.249 409 L HN 0.371 nan 8.230 nan 0.000 0.431 410 N N 1.724 120.410 118.700 -0.022 0.000 2.452 410 N HA 0.273 5.013 4.740 0.001 0.000 0.266 410 N C -0.110 175.384 175.510 -0.028 0.000 1.209 410 N CA 0.155 53.191 53.050 -0.024 0.000 0.929 410 N CB 0.833 39.312 38.487 -0.014 0.000 1.063 410 N HN 0.730 nan 8.380 nan 0.000 0.472 411 A N 3.569 126.367 122.820 -0.035 0.000 2.795 411 A HA 0.180 4.500 4.320 0.001 0.000 0.282 411 A C 0.368 177.938 177.584 -0.024 0.000 0.964 411 A CA -0.430 51.592 52.037 -0.027 0.000 1.045 411 A CB 0.170 19.148 19.000 -0.036 0.000 1.174 411 A HN 0.825 nan 8.150 nan 0.000 0.493 412 Q N -0.393 119.388 119.800 -0.031 0.000 2.282 412 Q HA 0.275 4.615 4.340 0.001 0.000 0.206 412 Q C 0.502 176.482 176.000 -0.034 0.000 0.878 412 Q CA -0.061 55.725 55.803 -0.028 0.000 0.944 412 Q CB 0.357 29.080 28.738 -0.024 0.000 1.100 412 Q HN 0.761 nan 8.270 nan 0.000 0.509 413 M N 0.586 120.154 119.600 -0.053 0.000 2.227 413 M HA 0.132 4.613 4.480 0.001 0.000 0.349 413 M C 0.340 176.622 176.300 -0.030 0.000 1.443 413 M CA 0.902 56.160 55.300 -0.069 0.000 1.110 413 M CB 0.225 32.732 32.600 -0.155 0.000 1.773 413 M HN 0.441 nan 8.290 nan 0.000 0.463 414 G N 4.441 113.241 108.800 -0.001 0.000 2.225 414 G HA2 -0.245 3.715 3.960 0.001 0.000 0.264 414 G HA3 -0.245 3.715 3.960 0.001 0.000 0.264 414 G C -0.525 174.379 174.900 0.008 0.000 1.060 414 G CA -0.247 44.867 45.100 0.023 0.000 0.833 414 G HN 0.661 nan 8.290 nan 0.000 0.498 415 L N 0.650 121.872 121.223 -0.001 0.000 2.456 415 L HA 0.536 4.876 4.340 0.001 0.000 0.277 415 L C 1.490 178.360 176.870 -0.001 0.000 1.124 415 L CA 1.536 56.372 54.840 -0.007 0.000 0.880 415 L CB 0.335 42.387 42.059 -0.012 0.000 1.192 415 L HN 1.517 nan 8.230 nan 0.000 0.463 416 G N 4.077 112.876 108.800 -0.003 0.000 2.160 416 G HA2 -0.299 3.661 3.960 0.001 0.000 0.244 416 G HA3 -0.299 3.661 3.960 0.001 0.000 0.244 416 G C 1.012 175.922 174.900 0.016 0.000 1.022 416 G CA 0.520 45.622 45.100 0.003 0.000 0.741 416 G HN 0.654 nan 8.290 nan 0.000 0.508 417 R N -0.556 119.958 120.500 0.023 0.000 2.437 417 R HA 0.225 4.565 4.340 0.001 0.000 0.257 417 R C 0.428 176.761 176.300 0.055 0.000 0.927 417 R CA 0.345 56.469 56.100 0.039 0.000 1.078 417 R CB 0.584 30.911 30.300 0.046 0.000 1.161 417 R HN 0.315 nan 8.270 nan 0.000 0.529 418 S N 1.958 117.685 115.700 0.045 0.000 2.508 418 S HA 0.260 4.731 4.470 0.001 0.000 0.284 418 S C -0.363 174.279 174.600 0.071 0.000 1.192 418 S CA -0.638 57.597 58.200 0.058 0.000 1.070 418 S CB 1.478 64.696 63.200 0.029 0.000 1.004 418 S HN 0.162 nan 8.310 nan 0.000 0.493 419 Q N -0.051 119.814 119.800 0.107 0.000 2.418 419 Q HA 0.426 4.767 4.340 0.001 0.000 0.282 419 Q C -0.370 175.723 176.000 0.155 0.000 1.044 419 Q CA -0.980 54.891 55.803 0.113 0.000 0.813 419 Q CB 0.838 29.637 28.738 0.102 0.000 1.428 419 Q HN 0.553 nan 8.270 nan 0.000 0.402 420 T N -2.436 112.202 114.554 0.141 0.000 3.215 420 T HA 0.188 4.538 4.350 0.001 0.000 0.254 420 T C 0.819 175.620 174.700 0.170 0.000 1.149 420 T CA 0.376 62.576 62.100 0.167 0.000 1.042 420 T CB -0.343 68.607 68.868 0.137 0.000 0.966 420 T HN 0.678 nan 8.240 nan 0.000 0.534 421 G N 0.782 109.680 108.800 0.164 0.000 3.727 421 G HA2 0.432 4.392 3.960 0.001 0.000 0.301 421 G HA3 0.432 4.392 3.960 0.001 0.000 0.301 421 G C -1.019 173.988 174.900 0.180 0.000 1.128 421 G CA -0.580 44.603 45.100 0.139 0.000 1.545 421 G HN 0.617 nan 8.290 nan 0.000 0.555 422 H N 1.844 120.991 119.070 0.129 0.000 2.609 422 H HA 0.447 5.003 4.556 0.000 0.000 0.344 422 H C -1.471 173.903 175.328 0.077 0.000 1.040 422 H CA -1.554 54.579 56.048 0.142 0.000 1.216 422 H CB 3.131 33.047 29.762 0.257 0.000 1.529 422 H HN 0.150 nan 8.280 nan 0.000 0.519 423 P HA -0.018 nan 4.420 nan 0.000 0.236 423 P C 0.051 177.319 177.300 -0.054 0.000 1.177 423 P CA 0.799 63.868 63.100 -0.050 0.000 0.773 423 P CB 0.841 32.474 31.700 -0.112 0.000 0.878 424 D N -0.890 119.515 120.400 0.009 0.000 2.431 424 D HA 0.102 4.743 4.640 0.001 0.000 0.235 424 D C 0.219 176.190 176.300 -0.549 0.000 0.980 424 D CA 0.660 54.428 54.000 -0.387 0.000 0.912 424 D CB 0.106 40.462 40.800 -0.740 0.000 1.056 424 D HN 0.216 nan 8.370 nan 0.000 0.494 425 F N 2.123 122.238 119.950 0.275 0.000 2.493 425 F HA 0.370 4.897 4.527 0.000 0.000 0.329 425 F C -2.175 173.728 175.800 0.172 0.000 1.126 425 F CA -2.361 55.716 58.000 0.128 0.000 0.937 425 F CB 2.055 41.201 39.000 0.244 0.000 1.146 425 F HN -0.279 nan 8.300 nan 0.000 0.442 426 P HA 0.494 nan 4.420 nan 0.000 0.282 426 P C 0.219 177.717 177.300 0.331 0.000 1.249 426 P CA 0.125 63.334 63.100 0.182 0.000 0.806 426 P CB 1.667 33.375 31.700 0.014 0.000 0.984 427 G N 2.040 111.042 108.800 0.336 0.000 2.526 427 G HA2 -0.197 3.763 3.960 0.001 0.000 0.250 427 G HA3 -0.197 3.763 3.960 0.001 0.000 0.250 427 G C -0.693 174.442 174.900 0.392 0.000 1.289 427 G CA -0.719 44.647 45.100 0.443 0.000 0.947 427 G HN 0.702 nan 8.290 nan 0.000 0.517 428 N N 0.160 119.066 118.700 0.342 0.000 2.402 428 N HA 0.442 5.182 4.740 0.001 0.000 0.259 428 N C -0.169 175.464 175.510 0.204 0.000 1.167 428 N CA 0.138 53.304 53.050 0.193 0.000 0.949 428 N CB 0.590 39.113 38.487 0.060 0.000 1.212 428 N HN 0.707 nan 8.380 nan 0.000 0.493 429 V N 2.091 122.135 119.914 0.217 0.000 2.448 429 V HA 0.766 4.886 4.120 0.001 0.000 0.295 429 V C 0.967 177.121 176.094 0.100 0.000 1.025 429 V CA -0.650 61.759 62.300 0.180 0.000 0.859 429 V CB 1.335 33.299 31.823 0.235 0.000 0.988 429 V HN 0.658 nan 8.190 nan 0.000 0.431 430 G N 2.152 110.958 108.800 0.010 0.000 3.209 430 G HA2 0.493 4.454 3.960 0.001 0.000 0.236 430 G HA3 0.493 4.454 3.960 0.001 0.000 0.236 430 G C -1.498 173.404 174.900 0.003 0.000 1.329 430 G CA -0.608 44.509 45.100 0.029 0.000 1.015 430 G HN 0.472 nan 8.290 nan 0.000 0.571 431 Y N -0.316 119.930 120.300 -0.090 0.000 2.301 431 Y HA 0.338 4.889 4.550 0.001 0.000 0.328 431 Y C 1.527 177.291 175.900 -0.227 0.000 1.242 431 Y CA -0.245 57.783 58.100 -0.119 0.000 1.323 431 Y CB 1.691 40.138 38.460 -0.023 0.000 1.266 431 Y HN 0.253 nan 8.280 nan 0.000 0.527 432 V N 5.677 124.987 119.914 -1.006 0.000 2.469 432 V HA -0.251 3.869 4.120 0.001 0.000 0.251 432 V C -0.228 175.325 176.094 -0.902 0.000 1.064 432 V CA 1.692 63.363 62.300 -1.048 0.000 1.066 432 V CB -0.771 30.385 31.823 -1.112 0.000 0.667 432 V HN 0.658 nan 8.190 nan 0.000 0.461 433 Y N 0.765 120.593 120.300 -0.786 0.000 2.700 433 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 433 Y C 0.255 176.066 175.900 -0.147 0.000 1.036 433 Y CA -0.278 57.659 58.100 -0.272 0.000 1.287 433 Y CB 0.252 38.695 38.460 -0.028 0.000 1.132 433 Y HN 0.253 nan 8.280 nan 0.000 0.510 434 A N 1.488 124.296 122.820 -0.020 0.000 2.599 434 A HA 0.743 5.064 4.320 0.001 0.000 0.290 434 A C -0.424 177.139 177.584 -0.035 0.000 1.101 434 A CA -0.944 51.077 52.037 -0.027 0.000 0.674 434 A CB 1.298 20.289 19.000 -0.015 0.000 1.277 434 A HN 0.552 nan 8.150 nan 0.000 0.419 435 E N -0.148 120.033 120.200 -0.031 0.000 2.989 435 E HA 0.120 4.471 4.350 0.001 0.000 0.207 435 E C 0.217 176.813 176.600 -0.008 0.000 0.989 435 E CA -0.125 56.271 56.400 -0.007 0.000 1.186 435 E CB 0.950 30.649 29.700 -0.001 0.000 1.141 435 E HN 0.648 nan 8.360 nan 0.000 0.454 436 E N 1.372 121.554 120.200 -0.030 0.000 2.028 436 E HA -0.079 4.271 4.350 0.001 0.000 0.190 436 E C 1.947 178.504 176.600 -0.072 0.000 0.984 436 E CA 1.551 57.922 56.400 -0.049 0.000 0.800 436 E CB -0.035 29.631 29.700 -0.057 0.000 0.758 436 E HN 0.285 nan 8.360 nan 0.000 0.448 437 A N 0.871 123.639 122.820 -0.087 0.000 1.940 437 A HA -0.108 4.212 4.320 0.001 0.000 0.219 437 A C 2.402 179.943 177.584 -0.072 0.000 1.176 437 A CA 2.169 54.141 52.037 -0.110 0.000 0.631 437 A CB -1.009 17.943 19.000 -0.080 0.000 0.814 437 A HN 0.378 nan 8.150 nan 0.000 0.446 438 A N -0.278 122.532 122.820 -0.017 0.000 1.877 438 A HA -0.158 4.162 4.320 0.001 0.000 0.216 438 A C 2.250 179.885 177.584 0.085 0.000 1.186 438 A CA 1.516 53.566 52.037 0.022 0.000 0.620 438 A CB -0.479 18.593 19.000 0.121 0.000 0.822 438 A HN 0.531 nan 8.150 nan 0.000 0.443 439 R N -0.963 119.585 120.500 0.080 0.000 2.096 439 R HA -0.108 4.233 4.340 0.001 0.000 0.235 439 R C 2.312 178.639 176.300 0.045 0.000 1.127 439 R CA 1.063 57.216 56.100 0.088 0.000 0.968 439 R CB -0.542 29.768 30.300 0.017 0.000 0.861 439 R HN 0.552 nan 8.270 nan 0.000 0.440 440 G N 0.481 109.256 108.800 -0.043 0.000 2.422 440 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 440 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 440 G C 1.365 176.179 174.900 -0.142 0.000 1.140 440 G CA 0.250 45.293 45.100 -0.095 0.000 0.775 440 G HN 0.177 nan 8.290 nan 0.000 0.545 441 M N -0.915 118.579 119.600 -0.177 0.000 2.193 441 M HA 0.084 4.564 4.480 0.001 0.000 0.265 441 M C 2.293 178.444 176.300 -0.247 0.000 1.071 441 M CA 1.128 56.262 55.300 -0.276 0.000 1.140 441 M CB 0.015 32.449 32.600 -0.277 0.000 1.369 441 M HN 0.369 nan 8.290 nan 0.000 0.423 442 Y N -1.528 118.750 120.300 -0.037 0.000 2.314 442 Y HA -0.247 4.303 4.550 0.001 0.000 0.293 442 Y C 2.426 178.371 175.900 0.075 0.000 1.129 442 Y CA 1.537 59.629 58.100 -0.013 0.000 1.201 442 Y CB -0.513 37.889 38.460 -0.097 0.000 0.999 442 Y HN 0.425 nan 8.280 nan 0.000 0.541 443 H N -1.027 118.083 119.070 0.065 0.000 2.326 443 H HA -0.191 4.365 4.556 0.001 0.000 0.301 443 H C 2.181 177.439 175.328 -0.116 0.000 1.081 443 H CA 2.289 58.328 56.048 -0.015 0.000 1.334 443 H CB -0.300 29.432 29.762 -0.050 0.000 1.385 443 H HN 0.348 nan 8.280 nan 0.000 0.504 444 H N -1.250 117.595 119.070 -0.375 0.000 2.387 444 H HA -0.133 4.424 4.556 0.001 0.000 0.299 444 H C 2.051 177.015 175.328 -0.607 0.000 1.090 444 H CA 1.861 57.518 56.048 -0.651 0.000 1.332 444 H CB -0.547 28.661 29.762 -0.924 0.000 1.386 444 H HN 0.567 nan 8.280 nan 0.000 0.516 445 W N 0.601 121.536 121.300 -0.608 0.000 2.335 445 W HA -0.279 4.382 4.660 0.001 0.000 0.311 445 W C 2.391 178.743 176.519 -0.278 0.000 1.213 445 W CA 2.086 59.254 57.345 -0.295 0.000 1.274 445 W CB -0.345 29.114 29.460 -0.001 0.000 1.148 445 W HN 0.247 nan 8.180 nan 0.000 0.498 446 M N 1.113 120.619 119.600 -0.157 0.000 2.117 446 M HA -0.202 4.278 4.480 0.001 0.000 0.262 446 M C 1.961 177.954 176.300 -0.512 0.000 1.065 446 M CA 1.943 57.024 55.300 -0.365 0.000 1.114 446 M CB -0.882 31.667 32.600 -0.085 0.000 1.361 446 M HN 0.128 nan 8.290 nan 0.000 0.408 447 R N -0.269 119.889 120.500 -0.570 0.000 2.083 447 R HA -0.128 4.212 4.340 0.001 0.000 0.237 447 R C 2.282 178.250 176.300 -0.553 0.000 1.137 447 R CA 1.960 57.727 56.100 -0.555 0.000 0.951 447 R CB -0.408 29.517 30.300 -0.625 0.000 0.851 447 R HN 0.487 nan 8.270 nan 0.000 0.434 448 M N -0.290 118.902 119.600 -0.680 0.000 2.213 448 M HA -0.140 4.340 4.480 0.001 0.000 0.263 448 M C 2.086 178.069 176.300 -0.528 0.000 1.062 448 M CA 1.325 56.267 55.300 -0.597 0.000 1.105 448 M CB -0.081 32.204 32.600 -0.524 0.000 1.385 448 M HN 0.142 nan 8.290 nan 0.000 0.417 449 M N -0.696 118.527 119.600 -0.629 0.000 2.388 449 M HA -0.023 4.457 4.480 0.001 0.000 0.265 449 M C 2.020 178.073 176.300 -0.413 0.000 1.088 449 M CA 1.278 56.219 55.300 -0.598 0.000 1.134 449 M CB -0.649 31.398 32.600 -0.923 0.000 1.384 449 M HN 0.291 nan 8.290 nan 0.000 0.447 450 S N -1.367 114.111 115.700 -0.369 0.000 2.539 450 S HA 0.212 4.682 4.470 0.001 0.000 0.221 450 S C 0.267 174.743 174.600 -0.207 0.000 0.987 450 S CA -0.458 57.594 58.200 -0.245 0.000 0.929 450 S CB 0.238 63.314 63.200 -0.207 0.000 0.832 450 S HN 0.392 nan 8.310 nan 0.000 0.492 451 E N 2.639 122.687 120.200 -0.253 0.000 2.141 451 E HA 0.279 4.629 4.350 0.001 0.000 0.259 451 E C -2.109 174.346 176.600 -0.242 0.000 0.883 451 E CA -2.332 53.938 56.400 -0.218 0.000 0.744 451 E CB 1.827 31.394 29.700 -0.221 0.000 1.150 451 E HN 0.135 nan 8.360 nan 0.000 0.420 452 P HA -0.109 nan 4.420 nan 0.000 0.221 452 P C 0.398 177.589 177.300 -0.182 0.000 1.150 452 P CA 0.735 63.736 63.100 -0.165 0.000 0.800 452 P CB 0.513 32.153 31.700 -0.101 0.000 0.787 453 S N -1.768 113.835 115.700 -0.163 0.000 2.536 453 S HA 0.331 4.802 4.470 0.001 0.000 0.298 453 S C 0.017 174.553 174.600 -0.107 0.000 1.083 453 S CA -0.757 57.383 58.200 -0.099 0.000 0.995 453 S CB 0.488 63.683 63.200 -0.009 0.000 1.058 453 S HN -0.024 nan 8.310 nan 0.000 0.488 454 W N 2.806 124.128 121.300 0.037 0.000 2.699 454 W HA 0.093 4.753 4.660 0.001 0.000 0.249 454 W C 2.295 178.838 176.519 0.039 0.000 1.280 454 W CA 0.467 57.848 57.345 0.060 0.000 1.345 454 W CB -0.105 29.396 29.460 0.069 0.000 1.128 454 W HN 0.890 nan 8.180 nan 0.000 0.642 455 A N 0.016 122.961 122.820 0.208 0.000 1.972 455 A HA -0.212 4.108 4.320 0.001 0.000 0.219 455 A C 1.992 179.634 177.584 0.096 0.000 1.169 455 A CA 2.345 54.459 52.037 0.127 0.000 0.635 455 A CB -1.029 18.019 19.000 0.081 0.000 0.810 455 A HN 0.311 nan 8.150 nan 0.000 0.446 456 T N -3.495 111.105 114.554 0.076 0.000 3.023 456 T HA 0.247 4.598 4.350 0.001 0.000 0.249 456 T C 1.762 176.519 174.700 0.095 0.000 1.050 456 T CA 0.613 62.747 62.100 0.056 0.000 1.088 456 T CB -0.276 68.596 68.868 0.007 0.000 0.946 456 T HN 0.205 nan 8.240 nan 0.000 0.480 457 L N 1.310 122.604 121.223 0.119 0.000 2.109 457 L HA 0.160 4.501 4.340 0.001 0.000 0.207 457 L C 1.501 178.667 176.870 0.494 0.000 1.086 457 L CA 0.470 55.443 54.840 0.222 0.000 0.760 457 L CB -0.425 41.610 42.059 -0.040 0.000 0.910 457 L HN 0.388 nan 8.230 nan 0.000 0.437 458 K N 1.049 121.677 120.400 0.381 0.000 2.542 458 K HA 0.030 4.350 4.320 0.001 0.000 0.276 458 K C -2.255 174.140 176.600 -0.342 0.000 0.963 458 K CA -1.180 55.126 56.287 0.031 0.000 0.975 458 K CB -0.720 31.796 32.500 0.027 0.000 0.901 458 K HN -0.142 nan 8.250 nan 0.000 0.506 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.625 63.100 -0.791 0.000 0.800 459 P CB 0.000 31.275 31.700 -0.708 0.000 0.726