REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xrx_1_E DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.537 175.510 0.045 0.000 1.280 18 N CA 0.000 53.089 53.050 0.065 0.000 0.885 18 N CB 0.000 38.520 38.487 0.056 0.000 1.341 19 W N 2.321 123.616 121.300 -0.008 0.000 2.210 19 W HA 0.151 4.824 4.660 0.021 0.000 0.330 19 W C 1.243 177.743 176.519 -0.032 0.000 1.334 19 W CA 0.124 57.460 57.345 -0.016 0.000 1.227 19 W CB 0.517 29.966 29.460 -0.017 0.000 1.178 19 W HN 0.280 nan 8.180 nan 0.000 0.560 20 T N 0.930 115.584 114.554 0.167 0.000 2.909 20 T HA 0.241 4.605 4.350 0.023 0.000 0.289 20 T C -1.832 172.919 174.700 0.086 0.000 1.005 20 T CA -1.829 60.323 62.100 0.086 0.000 1.084 20 T CB 1.619 70.509 68.868 0.037 0.000 0.975 20 T HN 0.109 nan 8.240 nan 0.000 0.509 21 P HA -0.162 nan 4.420 nan 0.000 0.217 21 P C 1.420 178.721 177.300 0.002 0.000 1.151 21 P CA 1.069 64.162 63.100 -0.012 0.000 0.849 21 P CB 0.145 31.825 31.700 -0.032 0.000 0.787 22 E N -0.636 119.576 120.200 0.020 0.000 2.106 22 E HA -0.167 4.197 4.350 0.023 0.000 0.192 22 E C 1.893 178.527 176.600 0.057 0.000 0.984 22 E CA 1.132 57.547 56.400 0.025 0.000 0.806 22 E CB -0.382 29.330 29.700 0.019 0.000 0.750 22 E HN 0.096 nan 8.360 nan 0.000 0.458 23 A N 0.712 123.592 122.820 0.101 0.000 1.968 23 A HA -0.083 4.251 4.320 0.023 0.000 0.217 23 A C 2.058 179.793 177.584 0.250 0.000 1.169 23 A CA 0.740 52.888 52.037 0.185 0.000 0.638 23 A CB -0.366 18.766 19.000 0.219 0.000 0.812 23 A HN 0.263 nan 8.150 nan 0.000 0.446 24 I N -0.900 119.768 120.570 0.163 0.000 2.286 24 I HA -0.210 3.974 4.170 0.023 0.000 0.245 24 I C 2.650 178.758 176.117 -0.015 0.000 1.104 24 I CA 0.976 62.286 61.300 0.017 0.000 1.397 24 I CB -0.284 37.641 38.000 -0.126 0.000 1.072 24 I HN 0.249 nan 8.210 nan 0.000 0.417 25 R N 0.650 121.142 120.500 -0.013 0.000 2.120 25 R HA -0.105 4.249 4.340 0.023 0.000 0.234 25 R C 2.229 178.544 176.300 0.026 0.000 1.123 25 R CA 1.385 57.476 56.100 -0.015 0.000 0.975 25 R CB -0.628 29.663 30.300 -0.016 0.000 0.866 25 R HN 0.431 nan 8.270 nan 0.000 0.446 26 G N 0.461 109.291 108.800 0.049 0.000 2.744 26 G HA2 -0.105 3.869 3.960 0.023 0.000 0.211 26 G HA3 -0.105 3.869 3.960 0.023 0.000 0.211 26 G C 1.295 176.230 174.900 0.058 0.000 1.143 26 G CA -0.012 45.121 45.100 0.055 0.000 0.788 26 G HN 0.145 nan 8.290 nan 0.000 0.534 27 L N -0.159 121.105 121.223 0.068 0.000 2.313 27 L HA 0.146 4.500 4.340 0.023 0.000 0.214 27 L C 0.232 177.103 176.870 0.001 0.000 1.119 27 L CA 0.242 55.112 54.840 0.050 0.000 0.809 27 L CB 0.100 42.206 42.059 0.078 0.000 0.933 27 L HN -0.036 nan 8.230 nan 0.000 0.449 28 V N -0.972 118.962 119.914 0.034 0.000 2.709 28 V HA 0.371 4.505 4.120 0.023 0.000 0.308 28 V C -1.306 174.811 176.094 0.040 0.000 1.062 28 V CA -0.746 61.563 62.300 0.016 0.000 0.901 28 V CB 2.395 34.274 31.823 0.094 0.000 1.003 28 V HN -0.095 nan 8.190 nan 0.000 0.425 29 D N 2.491 122.899 120.400 0.013 0.000 2.402 29 D HA 0.274 4.928 4.640 0.023 0.000 0.252 29 D C 0.718 177.019 176.300 0.002 0.000 1.294 29 D CA -0.398 53.614 54.000 0.019 0.000 0.948 29 D CB 1.956 42.757 40.800 0.001 0.000 1.202 29 D HN 0.687 nan 8.370 nan 0.000 0.561 30 Q N 1.956 121.759 119.800 0.005 0.000 2.378 30 Q HA -0.020 4.334 4.340 0.023 0.000 0.205 30 Q C 0.599 176.564 176.000 -0.059 0.000 0.954 30 Q CA 0.711 56.489 55.803 -0.042 0.000 0.901 30 Q CB 0.337 29.003 28.738 -0.121 0.000 0.981 30 Q HN 0.248 nan 8.270 nan 0.000 0.483 31 E N 2.111 122.282 120.200 -0.049 0.000 2.028 31 E HA -0.091 4.273 4.350 0.023 0.000 0.190 31 E C 1.669 178.251 176.600 -0.029 0.000 0.984 31 E CA 1.184 57.559 56.400 -0.042 0.000 0.800 31 E CB -0.011 29.670 29.700 -0.031 0.000 0.758 31 E HN 0.471 nan 8.360 nan 0.000 0.448 32 K N -0.508 119.879 120.400 -0.022 0.000 2.305 32 K HA 0.090 4.424 4.320 0.023 0.000 0.199 32 K C 0.713 177.299 176.600 -0.023 0.000 1.047 32 K CA 0.594 56.869 56.287 -0.020 0.000 0.976 32 K CB 0.394 32.885 32.500 -0.015 0.000 0.765 32 K HN 0.237 nan 8.250 nan 0.000 0.474 33 G N 1.911 110.695 108.800 -0.028 0.000 2.370 33 G HA2 -0.218 3.756 3.960 0.023 0.000 0.268 33 G HA3 -0.218 3.756 3.960 0.023 0.000 0.268 33 G C -0.482 174.393 174.900 -0.042 0.000 1.122 33 G CA -0.269 44.812 45.100 -0.032 0.000 0.963 33 G HN 0.101 nan 8.290 nan 0.000 0.500 34 L N -0.615 120.577 121.223 -0.051 0.000 2.381 34 L HA 0.808 5.162 4.340 0.023 0.000 0.268 34 L C 0.245 177.049 176.870 -0.110 0.000 0.997 34 L CA -1.139 53.662 54.840 -0.066 0.000 0.818 34 L CB 2.131 44.164 42.059 -0.043 0.000 1.310 34 L HN 0.112 nan 8.230 nan 0.000 0.416 35 L N 1.628 122.762 121.223 -0.149 0.000 2.386 35 L HA 0.461 4.814 4.340 0.023 0.000 0.271 35 L C -0.740 176.026 176.870 -0.173 0.000 0.993 35 L CA -0.641 54.053 54.840 -0.244 0.000 0.819 35 L CB 2.311 44.116 42.059 -0.424 0.000 1.294 35 L HN 0.500 nan 8.230 nan 0.000 0.414 36 D N 4.735 125.025 120.400 -0.183 0.000 2.325 36 D HA 0.142 4.796 4.640 0.023 0.000 0.251 36 D C -1.578 174.632 176.300 -0.150 0.000 1.196 36 D CA -1.630 52.300 54.000 -0.116 0.000 0.866 36 D CB 1.870 42.633 40.800 -0.062 0.000 1.101 36 D HN 0.260 nan 8.370 nan 0.000 0.476 37 P HA -0.113 nan 4.420 nan 0.000 0.223 37 P C 1.062 178.396 177.300 0.058 0.000 1.144 37 P CA 0.611 63.763 63.100 0.087 0.000 0.783 37 P CB 0.338 32.091 31.700 0.088 0.000 0.771 38 R N 0.226 120.722 120.500 -0.007 0.000 2.193 38 R HA -0.055 4.299 4.340 0.023 0.000 0.229 38 R C 2.490 178.737 176.300 -0.089 0.000 1.110 38 R CA 1.087 57.201 56.100 0.024 0.000 0.988 38 R CB -0.889 29.484 30.300 0.120 0.000 0.871 38 R HN 0.352 nan 8.270 nan 0.000 0.458 39 I N -2.423 117.953 120.570 -0.324 0.000 2.454 39 I HA -0.240 3.944 4.170 0.023 0.000 0.254 39 I C 1.002 176.758 176.117 -0.601 0.000 1.156 39 I CA 1.529 62.486 61.300 -0.571 0.000 1.433 39 I CB -0.381 36.992 38.000 -1.045 0.000 1.082 39 I HN 0.049 nan 8.210 nan 0.000 0.432 40 Y N 1.128 121.238 120.300 -0.317 0.000 2.511 40 Y HA 0.396 4.959 4.550 0.022 0.000 0.279 40 Y C 2.390 178.238 175.900 -0.087 0.000 1.157 40 Y CA 0.381 58.297 58.100 -0.306 0.000 1.300 40 Y CB 0.081 38.329 38.460 -0.354 0.000 1.052 40 Y HN 0.252 nan 8.280 nan 0.000 0.529 41 A N -0.958 121.918 122.820 0.094 0.000 2.066 41 A HA 0.092 4.426 4.320 0.023 0.000 0.198 41 A C -0.080 177.573 177.584 0.114 0.000 1.405 41 A CA -0.170 51.935 52.037 0.113 0.000 0.973 41 A CB -0.102 18.973 19.000 0.125 0.000 1.026 41 A HN 0.213 nan 8.150 nan 0.000 0.474 42 D N -0.225 120.249 120.400 0.123 0.000 2.458 42 D HA 0.233 4.887 4.640 0.023 0.000 0.243 42 D C 1.086 177.505 176.300 0.199 0.000 1.146 42 D CA 0.193 54.303 54.000 0.184 0.000 0.877 42 D CB 0.981 41.924 40.800 0.239 0.000 1.176 42 D HN 0.232 nan 8.370 nan 0.000 0.461 43 Q N 2.022 121.944 119.800 0.202 0.000 2.083 43 Q HA -0.143 4.211 4.340 0.023 0.000 0.198 43 Q C 1.827 177.983 176.000 0.260 0.000 0.969 43 Q CA 2.000 57.925 55.803 0.204 0.000 0.838 43 Q CB -0.178 28.650 28.738 0.150 0.000 0.900 43 Q HN 0.553 nan 8.270 nan 0.000 0.436 44 S N -0.704 115.160 115.700 0.274 0.000 2.428 44 S HA -0.038 4.446 4.470 0.023 0.000 0.230 44 S C 1.915 176.632 174.600 0.196 0.000 1.014 44 S CA 0.647 59.016 58.200 0.281 0.000 0.957 44 S CB -0.392 63.035 63.200 0.378 0.000 0.784 44 S HN 0.414 nan 8.310 nan 0.000 0.499 45 L N -0.395 120.889 121.223 0.101 0.000 2.093 45 L HA -0.032 4.322 4.340 0.023 0.000 0.208 45 L C 2.604 179.537 176.870 0.106 0.000 1.085 45 L CA 1.725 56.502 54.840 -0.104 0.000 0.755 45 L CB -0.572 41.357 42.059 -0.217 0.000 0.904 45 L HN 0.361 nan 8.230 nan 0.000 0.435 46 Y N 1.113 121.482 120.300 0.115 0.000 2.200 46 Y HA -0.257 4.311 4.550 0.031 0.000 0.290 46 Y C 2.428 178.420 175.900 0.153 0.000 1.137 46 Y CA 1.721 59.933 58.100 0.186 0.000 1.163 46 Y CB -0.035 38.529 38.460 0.174 0.000 0.988 46 Y HN 0.168 nan 8.280 nan 0.000 0.518 47 E N -0.255 120.045 120.200 0.167 0.000 2.153 47 E HA -0.189 4.175 4.350 0.023 0.000 0.194 47 E C 2.108 178.696 176.600 -0.021 0.000 0.988 47 E CA 0.883 57.323 56.400 0.066 0.000 0.811 47 E CB -0.118 29.662 29.700 0.135 0.000 0.746 47 E HN 0.393 nan 8.360 nan 0.000 0.466 48 L N 0.987 122.201 121.223 -0.016 0.000 2.056 48 L HA -0.166 4.188 4.340 0.023 0.000 0.207 48 L C 2.128 178.939 176.870 -0.099 0.000 1.078 48 L CA 1.677 56.477 54.840 -0.067 0.000 0.749 48 L CB -0.756 41.238 42.059 -0.109 0.000 0.901 48 L HN 0.211 nan 8.230 nan 0.000 0.433 49 E N -0.219 119.936 120.200 -0.075 0.000 2.160 49 E HA -0.231 4.133 4.350 0.023 0.000 0.195 49 E C 2.289 178.909 176.600 0.034 0.000 0.991 49 E CA 0.890 57.283 56.400 -0.011 0.000 0.810 49 E CB -0.030 29.794 29.700 0.207 0.000 0.742 49 E HN 0.464 nan 8.360 nan 0.000 0.466 50 L N 0.381 121.568 121.223 -0.060 0.000 2.217 50 L HA -0.127 4.227 4.340 0.023 0.000 0.211 50 L C 2.548 179.430 176.870 0.020 0.000 1.107 50 L CA 0.944 55.783 54.840 -0.001 0.000 0.783 50 L CB -0.263 41.702 42.059 -0.157 0.000 0.919 50 L HN 0.183 nan 8.230 nan 0.000 0.442 51 E N -0.005 120.176 120.200 -0.031 0.000 2.057 51 E HA -0.104 4.260 4.350 0.023 0.000 0.190 51 E C 2.337 178.906 176.600 -0.051 0.000 0.969 51 E CA 0.239 56.616 56.400 -0.038 0.000 0.812 51 E CB 0.303 29.971 29.700 -0.053 0.000 0.777 51 E HN 0.209 nan 8.360 nan 0.000 0.455 52 R N 0.186 120.624 120.500 -0.105 0.000 2.127 52 R HA 0.045 4.398 4.340 0.023 0.000 0.217 52 R C 2.131 178.320 176.300 -0.185 0.000 1.074 52 R CA 0.595 56.591 56.100 -0.174 0.000 0.991 52 R CB 0.151 30.302 30.300 -0.248 0.000 0.895 52 R HN 0.179 nan 8.270 nan 0.000 0.450 53 V N -0.689 119.116 119.914 -0.181 0.000 2.635 53 V HA -0.003 4.131 4.120 0.023 0.000 0.233 53 V C 1.805 177.753 176.094 -0.244 0.000 1.097 53 V CA 0.934 63.085 62.300 -0.249 0.000 1.134 53 V CB -0.489 31.101 31.823 -0.388 0.000 0.841 53 V HN 0.019 nan 8.190 nan 0.000 0.496 54 F N 1.676 121.565 119.950 -0.101 0.000 2.325 54 F HA 0.079 4.622 4.527 0.026 0.000 0.299 54 F C 2.339 178.163 175.800 0.041 0.000 1.090 54 F CA 1.243 59.188 58.000 -0.091 0.000 1.392 54 F CB -0.730 38.169 39.000 -0.167 0.000 1.053 54 F HN 0.256 nan 8.300 nan 0.000 0.521 55 G N 0.437 109.361 108.800 0.207 0.000 2.484 55 G HA2 -0.160 3.814 3.960 0.023 0.000 0.218 55 G HA3 -0.160 3.814 3.960 0.023 0.000 0.218 55 G C 1.348 176.402 174.900 0.256 0.000 1.130 55 G CA 0.442 45.682 45.100 0.233 0.000 0.784 55 G HN 0.453 nan 8.290 nan 0.000 0.543 56 R N -0.851 119.762 120.500 0.188 0.000 2.592 56 R HA 0.408 4.762 4.340 0.023 0.000 0.439 56 R C -0.399 176.041 176.300 0.234 0.000 0.995 56 R CA -0.268 55.976 56.100 0.239 0.000 1.141 56 R CB 0.263 30.796 30.300 0.388 0.000 1.495 56 R HN 0.052 nan 8.270 nan 0.000 0.579 57 S N 0.605 116.364 115.700 0.099 0.000 2.638 57 S HA 0.373 4.857 4.470 0.023 0.000 0.298 57 S C -1.105 173.359 174.600 -0.226 0.000 1.111 57 S CA -0.655 57.593 58.200 0.080 0.000 1.027 57 S CB 0.857 64.170 63.200 0.188 0.000 1.064 57 S HN 0.261 nan 8.310 nan 0.000 0.525 58 W N 2.412 123.478 121.300 -0.390 0.000 2.356 58 W HA 0.474 5.148 4.660 0.023 0.000 0.311 58 W C -0.629 175.947 176.519 0.094 0.000 1.328 58 W CA -0.301 56.870 57.345 -0.291 0.000 1.251 58 W CB 0.138 29.195 29.460 -0.672 0.000 1.280 58 W HN 0.257 nan 8.180 nan 0.000 0.524 59 L N 5.431 126.871 121.223 0.362 0.000 2.356 59 L HA 0.390 4.744 4.340 0.023 0.000 0.277 59 L C -0.282 176.686 176.870 0.163 0.000 0.996 59 L CA -1.435 53.557 54.840 0.255 0.000 0.822 59 L CB 1.174 43.285 42.059 0.087 0.000 1.256 59 L HN 0.185 nan 8.230 nan 0.000 0.413 60 L N 3.573 124.799 121.223 0.005 0.000 2.455 60 L HA 0.139 4.492 4.340 0.023 0.000 0.272 60 L C 0.365 177.150 176.870 -0.141 0.000 1.174 60 L CA 0.787 55.425 54.840 -0.338 0.000 0.869 60 L CB 0.487 42.369 42.059 -0.294 0.000 1.130 60 L HN 0.612 nan 8.230 nan 0.000 0.474 61 L N 4.296 125.430 121.223 -0.149 0.000 2.685 61 L HA 0.522 4.876 4.340 0.023 0.000 0.235 61 L C 0.973 177.829 176.870 -0.023 0.000 1.070 61 L CA 0.406 55.210 54.840 -0.060 0.000 0.888 61 L CB 0.130 42.142 42.059 -0.079 0.000 1.203 61 L HN 0.871 nan 8.230 nan 0.000 0.499 62 G N -1.526 107.260 108.800 -0.023 0.000 2.513 62 G HA2 0.077 4.051 3.960 0.023 0.000 0.182 62 G HA3 0.077 4.051 3.960 0.023 0.000 0.182 62 G C -1.848 173.100 174.900 0.080 0.000 1.190 62 G CA -0.567 44.547 45.100 0.023 0.000 0.987 62 G HN -0.004 nan 8.290 nan 0.000 0.479 63 H N 0.511 119.550 119.070 -0.052 0.000 2.747 63 H HA 0.458 5.027 4.556 0.023 0.000 0.371 63 H C 1.010 176.253 175.328 -0.142 0.000 1.161 63 H CA -0.081 55.863 56.048 -0.173 0.000 1.167 63 H CB 2.372 31.901 29.762 -0.387 0.000 1.732 63 H HN 0.642 nan 8.280 nan 0.000 0.544 64 E N 1.107 121.137 120.200 -0.284 0.000 2.097 64 E HA -0.191 4.173 4.350 0.023 0.000 0.196 64 E C 1.640 178.271 176.600 0.052 0.000 1.000 64 E CA 1.947 58.290 56.400 -0.094 0.000 0.804 64 E CB 0.164 29.770 29.700 -0.156 0.000 0.740 64 E HN 0.603 nan 8.360 nan 0.000 0.454 65 S N -0.367 115.468 115.700 0.224 0.000 2.555 65 S HA -0.100 4.384 4.470 0.023 0.000 0.230 65 S C 1.389 175.979 174.600 -0.017 0.000 0.978 65 S CA 0.614 58.858 58.200 0.073 0.000 0.934 65 S CB -0.405 62.803 63.200 0.014 0.000 0.766 65 S HN 0.373 nan 8.310 nan 0.000 0.533 66 H N 0.887 119.965 119.070 0.014 0.000 2.462 66 H HA 0.141 4.712 4.556 0.024 0.000 0.292 66 H C 0.651 175.944 175.328 -0.059 0.000 1.049 66 H CA 1.010 57.015 56.048 -0.071 0.000 1.334 66 H CB 0.308 29.988 29.762 -0.136 0.000 1.404 66 H HN 0.487 nan 8.280 nan 0.000 0.544 67 V N -1.552 118.414 119.914 0.086 0.000 2.405 67 V HA 0.216 4.350 4.120 0.023 0.000 0.253 67 V C -2.352 173.766 176.094 0.040 0.000 0.963 67 V CA -1.387 60.943 62.300 0.049 0.000 1.003 67 V CB 1.430 33.291 31.823 0.063 0.000 1.251 67 V HN 0.036 nan 8.190 nan 0.000 0.520 68 P HA 0.080 nan 4.420 nan 0.000 0.217 68 P C 0.369 177.684 177.300 0.025 0.000 1.154 68 P CA 1.235 64.349 63.100 0.023 0.000 0.841 68 P CB 0.630 32.339 31.700 0.015 0.000 0.788 69 E N -0.168 120.046 120.200 0.024 0.000 2.267 69 E HA 0.239 4.603 4.350 0.023 0.000 0.258 69 E C 0.020 176.646 176.600 0.045 0.000 1.074 69 E CA -0.493 55.923 56.400 0.028 0.000 0.915 69 E CB -0.335 29.376 29.700 0.019 0.000 1.186 69 E HN -0.128 nan 8.360 nan 0.000 0.439 70 T N 0.699 115.281 114.554 0.046 0.000 2.853 70 T HA 0.358 4.721 4.350 0.023 0.000 0.298 70 T C 1.066 175.813 174.700 0.078 0.000 0.978 70 T CA 0.949 63.086 62.100 0.062 0.000 1.152 70 T CB 0.154 69.052 68.868 0.049 0.000 0.914 70 T HN 0.669 nan 8.240 nan 0.000 0.539 71 G N 3.631 112.502 108.800 0.119 0.000 2.217 71 G HA2 -0.207 3.767 3.960 0.023 0.000 0.246 71 G HA3 -0.207 3.767 3.960 0.023 0.000 0.246 71 G C -0.114 174.927 174.900 0.236 0.000 0.990 71 G CA -0.392 44.803 45.100 0.158 0.000 0.627 71 G HN 0.673 nan 8.290 nan 0.000 0.522 72 D N 1.026 121.519 120.400 0.154 0.000 2.425 72 D HA 0.517 5.170 4.640 0.023 0.000 0.247 72 D C 0.571 176.982 176.300 0.186 0.000 1.147 72 D CA 0.570 54.622 54.000 0.087 0.000 0.879 72 D CB 0.233 41.042 40.800 0.016 0.000 1.179 72 D HN 0.509 nan 8.370 nan 0.000 0.456 73 F N 0.679 120.693 119.950 0.106 0.000 2.611 73 F HA 0.728 5.268 4.527 0.022 0.000 0.324 73 F C -1.447 174.378 175.800 0.042 0.000 1.061 73 F CA -1.541 56.525 58.000 0.109 0.000 0.954 73 F CB 1.178 40.328 39.000 0.250 0.000 1.301 73 F HN 0.086 nan 8.300 nan 0.000 0.482 74 L N 2.545 123.882 121.223 0.191 0.000 2.541 74 L HA 0.792 5.146 4.340 0.023 0.000 0.266 74 L C -0.981 175.946 176.870 0.094 0.000 0.966 74 L CA -0.719 54.161 54.840 0.067 0.000 0.871 74 L CB 1.323 43.352 42.059 -0.049 0.000 1.232 74 L HN 1.048 nan 8.230 nan 0.000 0.408 75 A N 3.397 126.301 122.820 0.141 0.000 2.404 75 A HA 0.659 4.993 4.320 0.023 0.000 0.273 75 A C 0.210 177.829 177.584 0.059 0.000 1.144 75 A CA 0.613 52.665 52.037 0.025 0.000 0.806 75 A CB 0.326 19.353 19.000 0.046 0.000 1.080 75 A HN 0.834 nan 8.150 nan 0.000 0.509 76 T N 1.163 115.639 114.554 -0.131 0.000 2.598 76 T HA 0.669 5.033 4.350 0.023 0.000 0.289 76 T C -1.595 172.703 174.700 -0.671 0.000 1.056 76 T CA -0.354 61.631 62.100 -0.191 0.000 1.088 76 T CB 0.520 69.378 68.868 -0.018 0.000 1.519 76 T HN 0.476 nan 8.240 nan 0.000 0.488 77 Y N 0.246 120.161 120.300 -0.642 0.000 2.536 77 Y HA 0.693 5.259 4.550 0.027 0.000 0.347 77 Y C -0.073 175.638 175.900 -0.315 0.000 1.000 77 Y CA -0.937 56.801 58.100 -0.604 0.000 1.051 77 Y CB 2.236 40.045 38.460 -1.085 0.000 1.259 77 Y HN 0.398 nan 8.280 nan 0.000 0.468 78 M N 2.879 122.480 119.600 0.001 0.000 2.006 78 M HA 0.421 4.915 4.480 0.023 0.000 0.314 78 M C 0.568 176.908 176.300 0.066 0.000 0.926 78 M CA -0.122 55.207 55.300 0.049 0.000 0.906 78 M CB 1.127 33.747 32.600 0.034 0.000 1.422 78 M HN 1.008 nan 8.290 nan 0.000 0.397 79 G N 2.516 111.248 108.800 -0.114 0.000 2.574 79 G HA2 -0.268 3.706 3.960 0.023 0.000 0.301 79 G HA3 -0.268 3.706 3.960 0.023 0.000 0.301 79 G C 0.362 175.098 174.900 -0.274 0.000 1.166 79 G CA 0.388 45.222 45.100 -0.443 0.000 0.971 79 G HN 0.719 nan 8.290 nan 0.000 0.542 80 E N 1.402 121.506 120.200 -0.161 0.000 2.501 80 E HA 0.166 4.530 4.350 0.023 0.000 0.201 80 E C -0.595 176.071 176.600 0.110 0.000 1.016 80 E CA -0.176 56.175 56.400 -0.082 0.000 0.920 80 E CB 0.468 30.133 29.700 -0.058 0.000 1.023 80 E HN 0.419 nan 8.360 nan 0.000 0.474 81 D N 3.443 123.934 120.400 0.151 0.000 2.313 81 D HA 0.131 4.785 4.640 0.023 0.000 0.239 81 D C -2.289 174.088 176.300 0.127 0.000 1.142 81 D CA -1.678 52.416 54.000 0.157 0.000 0.847 81 D CB 1.417 42.322 40.800 0.176 0.000 1.082 81 D HN -0.009 nan 8.370 nan 0.000 0.480 82 P HA 0.012 nan 4.420 nan 0.000 0.271 82 P C -0.282 176.846 177.300 -0.287 0.000 1.220 82 P CA -0.296 62.508 63.100 -0.493 0.000 0.768 82 P CB 1.053 32.542 31.700 -0.352 0.000 0.848 83 V N 1.596 121.280 119.914 -0.383 0.000 2.962 83 V HA 0.645 4.779 4.120 0.023 0.000 0.313 83 V C -0.599 175.246 176.094 -0.414 0.000 1.099 83 V CA -1.110 61.010 62.300 -0.301 0.000 0.971 83 V CB 2.211 33.901 31.823 -0.222 0.000 1.028 83 V HN 0.210 nan 8.190 nan 0.000 0.430 84 V N 4.059 123.599 119.914 -0.623 0.000 2.417 84 V HA 0.521 4.655 4.120 0.023 0.000 0.291 84 V C 0.003 175.744 176.094 -0.588 0.000 1.024 84 V CA -0.352 61.536 62.300 -0.686 0.000 0.861 84 V CB 1.402 32.542 31.823 -1.138 0.000 0.985 84 V HN 1.042 nan 8.190 nan 0.000 0.436 85 M N 6.307 125.750 119.600 -0.262 0.000 2.129 85 M HA 0.762 5.256 4.480 0.023 0.000 0.348 85 M C -1.449 174.859 176.300 0.013 0.000 1.116 85 M CA -0.372 54.852 55.300 -0.128 0.000 1.022 85 M CB 1.420 33.978 32.600 -0.071 0.000 1.599 85 M HN 0.593 nan 8.290 nan 0.000 0.449 86 V N 5.452 125.408 119.914 0.070 0.000 2.733 86 V HA 0.598 4.732 4.120 0.023 0.000 0.306 86 V C -1.344 174.860 176.094 0.182 0.000 1.084 86 V CA -0.780 61.648 62.300 0.214 0.000 0.905 86 V CB 2.226 34.273 31.823 0.373 0.000 1.010 86 V HN 0.999 nan 8.190 nan 0.000 0.424 87 R N 4.951 125.551 120.500 0.166 0.000 2.340 87 R HA 0.477 4.831 4.340 0.023 0.000 0.300 87 R C -0.028 176.351 176.300 0.132 0.000 1.069 87 R CA -0.008 56.164 56.100 0.121 0.000 0.984 87 R CB 0.766 31.120 30.300 0.089 0.000 1.003 87 R HN 0.785 nan 8.270 nan 0.000 0.459 88 Q N 2.939 122.805 119.800 0.110 0.000 2.249 88 Q HA 0.092 4.446 4.340 0.023 0.000 0.226 88 Q C 0.380 176.424 176.000 0.074 0.000 0.983 88 Q CA -0.274 55.590 55.803 0.102 0.000 0.930 88 Q CB 0.871 29.664 28.738 0.092 0.000 1.193 88 Q HN 0.627 nan 8.270 nan 0.000 0.508 89 K N 0.687 121.126 120.400 0.065 0.000 2.211 89 K HA -0.151 4.183 4.320 0.023 0.000 0.203 89 K C 0.423 177.046 176.600 0.037 0.000 1.050 89 K CA 1.466 57.781 56.287 0.047 0.000 0.945 89 K CB 0.209 32.733 32.500 0.041 0.000 0.732 89 K HN 0.556 nan 8.250 nan 0.000 0.451 90 D N -0.224 120.199 120.400 0.038 0.000 2.325 90 D HA -0.017 4.637 4.640 0.023 0.000 0.234 90 D C -0.176 176.140 176.300 0.028 0.000 1.122 90 D CA 0.096 54.114 54.000 0.029 0.000 0.850 90 D CB 0.152 40.969 40.800 0.028 0.000 0.921 90 D HN 0.124 nan 8.370 nan 0.000 0.513 91 K N -1.217 119.202 120.400 0.032 0.000 3.584 91 K HA -0.209 4.125 4.320 0.023 0.000 0.300 91 K C 0.229 176.847 176.600 0.030 0.000 1.285 91 K CA 1.130 57.434 56.287 0.028 0.000 1.008 91 K CB -1.902 30.608 32.500 0.016 0.000 1.271 91 K HN 0.477 nan 8.250 nan 0.000 0.447 92 S N 0.650 116.372 115.700 0.038 0.000 2.600 92 S HA 0.537 5.021 4.470 0.023 0.000 0.265 92 S C 0.303 174.937 174.600 0.057 0.000 1.325 92 S CA -0.726 57.499 58.200 0.042 0.000 1.002 92 S CB 1.025 64.252 63.200 0.044 0.000 0.921 92 S HN 0.245 nan 8.310 nan 0.000 0.554 93 I N 1.524 122.127 120.570 0.056 0.000 2.378 93 I HA 0.427 4.611 4.170 0.023 0.000 0.291 93 I C 0.102 176.266 176.117 0.077 0.000 0.992 93 I CA -0.728 60.612 61.300 0.066 0.000 1.154 93 I CB 1.571 39.597 38.000 0.045 0.000 1.315 93 I HN 0.486 nan 8.210 nan 0.000 0.448 94 K N 5.207 125.670 120.400 0.105 0.000 2.156 94 K HA 0.742 5.076 4.320 0.023 0.000 0.254 94 K C -1.094 175.557 176.600 0.085 0.000 0.950 94 K CA -0.809 55.557 56.287 0.131 0.000 0.849 94 K CB 2.996 35.623 32.500 0.213 0.000 1.100 94 K HN 0.269 nan 8.250 nan 0.000 0.434 95 V N 3.905 123.853 119.914 0.057 0.000 2.569 95 V HA 0.483 4.617 4.120 0.023 0.000 0.301 95 V C -1.091 175.007 176.094 0.006 0.000 1.044 95 V CA -0.907 61.333 62.300 -0.101 0.000 0.874 95 V CB 0.960 32.679 31.823 -0.173 0.000 1.002 95 V HN 0.710 nan 8.190 nan 0.000 0.424 96 F N 3.363 123.278 119.950 -0.059 0.000 2.599 96 F HA 0.814 5.355 4.527 0.024 0.000 0.311 96 F C -0.877 174.952 175.800 0.048 0.000 1.076 96 F CA -1.708 56.304 58.000 0.021 0.000 0.937 96 F CB 1.347 40.334 39.000 -0.022 0.000 1.282 96 F HN 0.349 nan 8.300 nan 0.000 0.460 97 L N 3.125 124.590 121.223 0.403 0.000 2.559 97 L HA 0.132 4.486 4.340 0.023 0.000 0.274 97 L C 0.593 177.525 176.870 0.104 0.000 1.205 97 L CA 0.511 55.502 54.840 0.252 0.000 0.907 97 L CB -0.255 41.899 42.059 0.158 0.000 1.153 97 L HN 0.785 nan 8.230 nan 0.000 0.490 98 N N 4.951 123.622 118.700 -0.050 0.000 3.115 98 N HA 0.038 4.792 4.740 0.023 0.000 0.305 98 N C -0.882 174.597 175.510 -0.051 0.000 1.305 98 N CA 0.254 53.238 53.050 -0.110 0.000 1.154 98 N CB -0.293 38.066 38.487 -0.213 0.000 1.454 98 N HN 0.716 nan 8.380 nan 0.000 0.551 99 Q N 0.709 120.504 119.800 -0.007 0.000 2.271 99 Q HA 0.209 4.563 4.340 0.023 0.000 0.268 99 Q C -1.284 174.731 176.000 0.026 0.000 1.021 99 Q CA -0.664 55.144 55.803 0.008 0.000 0.802 99 Q CB 1.621 30.365 28.738 0.010 0.000 1.282 99 Q HN 0.329 nan 8.270 nan 0.000 0.431 100 C N 4.063 123.393 119.300 0.051 0.000 2.593 100 C HA 0.323 4.797 4.460 0.023 0.000 0.409 100 C C 1.499 176.570 174.990 0.134 0.000 1.304 100 C CA -0.134 58.959 59.018 0.125 0.000 2.007 100 C CB -0.086 27.752 27.740 0.162 0.000 2.614 100 C HN 0.978 nan 8.230 nan 0.000 0.585 101 R N 1.814 122.469 120.500 0.259 0.000 2.299 101 R HA -0.030 4.324 4.340 0.023 0.000 0.197 101 R C 1.880 178.297 176.300 0.194 0.000 0.971 101 R CA 0.466 56.757 56.100 0.318 0.000 1.030 101 R CB -0.311 30.338 30.300 0.582 0.000 0.932 101 R HN 0.863 nan 8.270 nan 0.000 0.477 102 H N 0.270 119.164 119.070 -0.294 0.000 2.260 102 H HA -0.010 4.560 4.556 0.024 0.000 0.304 102 H C 0.870 176.008 175.328 -0.316 0.000 1.059 102 H CA 1.235 56.898 56.048 -0.643 0.000 1.305 102 H CB 0.482 29.322 29.762 -1.537 0.000 1.388 102 H HN -0.092 nan 8.280 nan 0.000 0.496 103 R N -0.870 119.377 120.500 -0.422 0.000 2.615 103 R HA 0.179 4.533 4.340 0.023 0.000 0.448 103 R C 0.151 176.442 176.300 -0.015 0.000 1.009 103 R CA 0.624 56.563 56.100 -0.268 0.000 1.111 103 R CB 0.614 30.690 30.300 -0.374 0.000 1.461 103 R HN 0.667 nan 8.270 nan 0.000 0.587 104 G N 0.629 109.431 108.800 0.003 0.000 2.157 104 G HA2 -0.318 3.656 3.960 0.023 0.000 0.248 104 G HA3 -0.318 3.656 3.960 0.023 0.000 0.248 104 G C 0.035 174.960 174.900 0.041 0.000 0.979 104 G CA 0.369 45.486 45.100 0.029 0.000 0.650 104 G HN 0.276 nan 8.290 nan 0.000 0.529 105 M N 0.901 120.547 119.600 0.077 0.000 2.240 105 M HA 0.536 5.030 4.480 0.023 0.000 0.333 105 M C 0.867 177.193 176.300 0.044 0.000 1.110 105 M CA -0.975 54.361 55.300 0.060 0.000 1.173 105 M CB 0.410 33.082 32.600 0.120 0.000 1.458 105 M HN 0.270 nan 8.290 nan 0.000 0.458 106 R N 3.435 123.946 120.500 0.019 0.000 2.449 106 R HA 0.152 4.506 4.340 0.023 0.000 0.296 106 R C 0.510 176.826 176.300 0.026 0.000 1.047 106 R CA 0.130 56.232 56.100 0.004 0.000 1.018 106 R CB 0.067 30.365 30.300 -0.003 0.000 0.962 106 R HN 0.914 nan 8.270 nan 0.000 0.428 107 I N 2.497 123.062 120.570 -0.007 0.000 2.400 107 I HA -0.082 4.101 4.170 0.023 0.000 0.248 107 I C 0.818 176.952 176.117 0.029 0.000 1.109 107 I CA 0.433 61.744 61.300 0.018 0.000 1.425 107 I CB 0.304 38.230 38.000 -0.124 0.000 1.094 107 I HN 0.499 nan 8.210 nan 0.000 0.425 108 C N 2.109 121.356 119.300 -0.087 0.000 2.251 108 C HA 0.369 4.842 4.460 0.023 0.000 0.323 108 C C 1.482 176.461 174.990 -0.019 0.000 1.241 108 C CA -0.534 58.432 59.018 -0.087 0.000 1.601 108 C CB -0.358 27.176 27.740 -0.342 0.000 2.251 108 C HN 0.362 nan 8.230 nan 0.000 0.488 109 R N 2.605 123.134 120.500 0.049 0.000 2.362 109 R HA 0.147 4.501 4.340 0.023 0.000 0.227 109 R C 0.783 177.142 176.300 0.099 0.000 0.905 109 R CA 0.070 56.209 56.100 0.064 0.000 1.067 109 R CB 0.387 30.725 30.300 0.063 0.000 1.078 109 R HN 0.799 nan 8.270 nan 0.000 0.516 110 S N -1.001 114.796 115.700 0.162 0.000 2.704 110 S HA 0.262 4.746 4.470 0.023 0.000 0.305 110 S C 0.198 174.936 174.600 0.231 0.000 1.107 110 S CA -0.956 57.365 58.200 0.202 0.000 0.993 110 S CB 1.893 65.251 63.200 0.264 0.000 1.110 110 S HN -0.161 nan 8.310 nan 0.000 0.534 111 D N 1.061 121.547 120.400 0.143 0.000 2.097 111 D HA 0.308 4.962 4.640 0.023 0.000 0.197 111 D C 0.815 177.162 176.300 0.079 0.000 0.984 111 D CA 1.846 55.894 54.000 0.079 0.000 0.826 111 D CB -0.249 40.541 40.800 -0.017 0.000 0.973 111 D HN 0.827 nan 8.370 nan 0.000 0.460 112 A N -1.776 121.040 122.820 -0.007 0.000 2.564 112 A HA 0.699 5.032 4.320 0.023 0.000 0.291 112 A C -0.117 177.041 177.584 -0.711 0.000 1.102 112 A CA -0.007 51.811 52.037 -0.365 0.000 0.660 112 A CB 1.304 20.140 19.000 -0.272 0.000 1.283 112 A HN 0.389 nan 8.150 nan 0.000 0.430 113 G N -0.223 107.861 108.800 -1.193 0.000 2.332 113 G HA2 0.323 4.297 3.960 0.023 0.000 0.265 113 G HA3 0.323 4.297 3.960 0.023 0.000 0.265 113 G C -1.601 172.859 174.900 -0.734 0.000 1.329 113 G CA -0.119 44.515 45.100 -0.778 0.000 0.949 113 G HN 1.148 nan 8.290 nan 0.000 0.476 114 N N 0.489 119.098 118.700 -0.152 0.000 2.342 114 N HA 0.657 5.411 4.740 0.023 0.000 0.293 114 N C -0.411 175.276 175.510 0.295 0.000 1.026 114 N CA 0.246 53.348 53.050 0.087 0.000 0.857 114 N CB 1.882 40.388 38.487 0.031 0.000 1.256 114 N HN 1.131 nan 8.380 nan 0.000 0.484 115 A N 2.906 125.890 122.820 0.273 0.000 2.365 115 A HA 0.437 4.771 4.320 0.023 0.000 0.318 115 A C 0.391 177.908 177.584 -0.112 0.000 1.091 115 A CA -0.586 51.411 52.037 -0.067 0.000 0.763 115 A CB 1.324 19.915 19.000 -0.682 0.000 1.248 115 A HN 0.776 nan 8.150 nan 0.000 0.442 116 K N 0.430 120.744 120.400 -0.144 0.000 2.348 116 K HA 0.461 4.794 4.320 0.023 0.000 0.194 116 K C 0.459 176.984 176.600 -0.126 0.000 1.052 116 K CA 1.050 57.284 56.287 -0.088 0.000 1.004 116 K CB 0.681 33.154 32.500 -0.045 0.000 0.873 116 K HN 0.813 nan 8.250 nan 0.000 0.523 117 A N 0.609 123.277 122.820 -0.254 0.000 2.581 117 A HA 0.709 5.043 4.320 0.023 0.000 0.290 117 A C -1.850 175.466 177.584 -0.447 0.000 1.119 117 A CA -0.745 51.169 52.037 -0.205 0.000 0.670 117 A CB 0.797 19.768 19.000 -0.048 0.000 1.280 117 A HN 0.059 nan 8.150 nan 0.000 0.425 118 F N 0.379 120.398 119.950 0.115 0.000 2.539 118 F HA 0.614 5.155 4.527 0.023 0.000 0.318 118 F C 0.112 176.054 175.800 0.237 0.000 1.135 118 F CA -0.199 57.878 58.000 0.129 0.000 0.915 118 F CB 3.065 42.141 39.000 0.126 0.000 1.176 118 F HN 0.437 nan 8.300 nan 0.000 0.440 119 T N 1.546 116.316 114.554 0.360 0.000 2.848 119 T HA 0.210 4.574 4.350 0.023 0.000 0.285 119 T C -0.826 174.065 174.700 0.319 0.000 0.995 119 T CA -0.580 61.712 62.100 0.320 0.000 0.970 119 T CB 1.440 70.421 68.868 0.187 0.000 0.976 119 T HN 0.751 nan 8.240 nan 0.000 0.441 120 C N 3.603 123.136 119.300 0.388 0.000 2.648 120 C HA 0.281 4.755 4.460 0.023 0.000 0.419 120 C C 2.070 177.201 174.990 0.235 0.000 1.352 120 C CA 0.184 59.395 59.018 0.323 0.000 1.816 120 C CB -0.794 27.181 27.740 0.392 0.000 2.598 120 C HN 1.058 nan 8.230 nan 0.000 0.598 121 S N 3.899 119.708 115.700 0.182 0.000 2.558 121 S HA -0.052 4.431 4.470 0.023 0.000 0.217 121 S C 1.330 176.021 174.600 0.152 0.000 0.975 121 S CA 0.449 58.731 58.200 0.137 0.000 0.912 121 S CB -0.360 62.892 63.200 0.088 0.000 0.776 121 S HN 0.952 nan 8.310 nan 0.000 0.526 122 Y N 1.403 121.690 120.300 -0.022 0.000 2.205 122 Y HA 0.045 4.611 4.550 0.026 0.000 0.292 122 Y C 1.673 177.342 175.900 -0.385 0.000 1.119 122 Y CA 0.993 58.969 58.100 -0.205 0.000 1.117 122 Y CB 0.344 38.701 38.460 -0.173 0.000 1.037 122 Y HN 0.403 nan 8.280 nan 0.000 0.510 123 H N -1.525 117.614 119.070 0.115 0.000 3.078 123 H HA 0.289 4.859 4.556 0.023 0.000 0.263 123 H C 0.890 176.331 175.328 0.189 0.000 1.177 123 H CA 0.402 56.483 56.048 0.054 0.000 1.128 123 H CB 1.120 30.835 29.762 -0.078 0.000 1.623 123 H HN 0.442 nan 8.280 nan 0.000 0.592 124 G N 0.451 109.424 108.800 0.288 0.000 2.176 124 G HA2 -0.280 3.694 3.960 0.023 0.000 0.252 124 G HA3 -0.280 3.694 3.960 0.023 0.000 0.252 124 G C -0.527 174.572 174.900 0.331 0.000 1.024 124 G CA -0.286 44.974 45.100 0.265 0.000 0.755 124 G HN 0.211 nan 8.290 nan 0.000 0.507 125 W N 0.704 122.043 121.300 0.065 0.000 2.381 125 W HA 0.607 5.282 4.660 0.026 0.000 0.321 125 W C 0.654 177.061 176.519 -0.187 0.000 1.407 125 W CA -0.329 56.965 57.345 -0.085 0.000 1.274 125 W CB 0.186 29.617 29.460 -0.049 0.000 1.310 125 W HN 0.645 nan 8.180 nan 0.000 0.551 126 A N 4.988 127.726 122.820 -0.137 0.000 2.304 126 A HA 0.780 5.114 4.320 0.023 0.000 0.301 126 A C -1.621 175.738 177.584 -0.374 0.000 1.132 126 A CA -0.348 51.620 52.037 -0.115 0.000 0.819 126 A CB 0.542 19.509 19.000 -0.054 0.000 1.094 126 A HN 0.530 nan 8.150 nan 0.000 0.492 127 Y N 0.371 120.755 120.300 0.140 0.000 2.512 127 Y HA 0.424 4.988 4.550 0.024 0.000 0.348 127 Y C 0.046 176.022 175.900 0.126 0.000 0.990 127 Y CA -1.053 57.117 58.100 0.116 0.000 1.033 127 Y CB 1.730 40.262 38.460 0.121 0.000 1.259 127 Y HN 0.845 nan 8.280 nan 0.000 0.461 128 D N 0.764 121.303 120.400 0.232 0.000 2.433 128 D HA 0.115 4.769 4.640 0.023 0.000 0.255 128 D C 1.018 177.496 176.300 0.296 0.000 1.226 128 D CA -0.529 53.579 54.000 0.180 0.000 1.015 128 D CB 0.594 41.453 40.800 0.098 0.000 1.091 128 D HN 0.614 nan 8.370 nan 0.000 0.527 129 I N -3.913 116.809 120.570 0.253 0.000 3.176 129 I HA 0.110 4.293 4.170 0.023 0.000 0.275 129 I C 1.561 177.906 176.117 0.380 0.000 1.298 129 I CA 0.814 62.362 61.300 0.414 0.000 1.445 129 I CB -0.338 37.816 38.000 0.256 0.000 1.075 129 I HN 0.313 nan 8.210 nan 0.000 0.482 130 A N 1.280 124.219 122.820 0.198 0.000 2.238 130 A HA 0.493 4.827 4.320 0.023 0.000 0.210 130 A C 1.883 179.402 177.584 -0.108 0.000 1.179 130 A CA 0.454 52.562 52.037 0.118 0.000 0.827 130 A CB -0.619 18.427 19.000 0.077 0.000 0.856 130 A HN 0.845 nan 8.150 nan 0.000 0.488 131 G N -0.453 108.136 108.800 -0.353 0.000 2.137 131 G HA2 -0.245 3.729 3.960 0.023 0.000 0.237 131 G HA3 -0.245 3.729 3.960 0.023 0.000 0.237 131 G C 0.075 174.768 174.900 -0.344 0.000 1.002 131 G CA 0.478 44.963 45.100 -1.026 0.000 0.702 131 G HN 0.660 nan 8.290 nan 0.000 0.515 132 K N 0.121 120.493 120.400 -0.046 0.000 2.185 132 K HA 0.588 4.922 4.320 0.023 0.000 0.269 132 K C 0.207 176.903 176.600 0.159 0.000 0.987 132 K CA -1.113 55.209 56.287 0.059 0.000 0.865 132 K CB 0.835 33.344 32.500 0.016 0.000 1.090 132 K HN 0.176 nan 8.250 nan 0.000 0.450 133 L N 6.637 127.945 121.223 0.142 0.000 2.456 133 L HA 0.022 4.376 4.340 0.023 0.000 0.277 133 L C 0.543 177.324 176.870 -0.148 0.000 1.124 133 L CA 0.433 55.207 54.840 -0.110 0.000 0.880 133 L CB 0.824 42.846 42.059 -0.061 0.000 1.192 133 L HN 0.581 nan 8.230 nan 0.000 0.463 134 V N 1.595 121.403 119.914 -0.177 0.000 3.431 134 V HA 0.374 4.508 4.120 0.023 0.000 0.253 134 V C 0.616 176.615 176.094 -0.158 0.000 1.184 134 V CA 0.103 62.328 62.300 -0.125 0.000 1.104 134 V CB -0.319 31.465 31.823 -0.065 0.000 0.799 134 V HN 0.848 nan 8.190 nan 0.000 0.462 135 N N 0.049 118.614 118.700 -0.225 0.000 2.425 135 N HA 0.433 5.187 4.740 0.023 0.000 0.289 135 N C -1.970 173.338 175.510 -0.336 0.000 1.074 135 N CA -0.120 52.795 53.050 -0.225 0.000 0.905 135 N CB 2.980 41.373 38.487 -0.157 0.000 1.586 135 N HN 0.080 nan 8.380 nan 0.000 0.490 136 V N 4.219 123.909 119.914 -0.373 0.000 2.409 136 V HA 0.431 4.565 4.120 0.023 0.000 0.291 136 V C -2.149 173.766 176.094 -0.300 0.000 1.020 136 V CA -1.642 60.333 62.300 -0.543 0.000 0.848 136 V CB 1.512 32.874 31.823 -0.769 0.000 0.990 136 V HN 0.567 nan 8.190 nan 0.000 0.430 137 P HA 0.266 nan 4.420 nan 0.000 0.268 137 P C -0.126 177.126 177.300 -0.080 0.000 1.204 137 P CA 0.053 63.032 63.100 -0.203 0.000 0.768 137 P CB -0.043 31.628 31.700 -0.048 0.000 0.842 138 F N -0.178 119.728 119.950 -0.074 0.000 3.074 138 F HA -0.231 4.310 4.527 0.023 0.000 0.287 138 F C 1.518 177.249 175.800 -0.114 0.000 0.932 138 F CA 0.711 58.665 58.000 -0.076 0.000 0.995 138 F CB -1.850 37.115 39.000 -0.058 0.000 0.966 138 F HN 0.437 nan 8.300 nan 0.000 0.721 139 E N 0.962 121.137 120.200 -0.042 0.000 2.112 139 E HA -0.158 4.206 4.350 0.023 0.000 0.190 139 E C 2.406 178.986 176.600 -0.033 0.000 0.979 139 E CA 1.325 57.674 56.400 -0.085 0.000 0.814 139 E CB 0.093 29.736 29.700 -0.095 0.000 0.762 139 E HN 0.615 nan 8.360 nan 0.000 0.460 140 K N 0.914 121.307 120.400 -0.011 0.000 2.097 140 K HA -0.158 4.175 4.320 0.023 0.000 0.205 140 K C 1.719 178.326 176.600 0.013 0.000 1.050 140 K CA 1.748 58.036 56.287 0.002 0.000 0.938 140 K CB -0.613 31.887 32.500 0.000 0.000 0.718 140 K HN 0.115 nan 8.250 nan 0.000 0.442 141 E N -0.677 119.546 120.200 0.038 0.000 2.371 141 E HA 0.341 4.705 4.350 0.023 0.000 0.194 141 E C 0.558 177.153 176.600 -0.008 0.000 1.012 141 E CA 0.669 57.087 56.400 0.030 0.000 0.860 141 E CB 0.596 30.337 29.700 0.068 0.000 0.811 141 E HN 0.675 nan 8.360 nan 0.000 0.502 154 D N 5.143 125.193 120.400 -0.584 0.000 2.696 154 D HA 0.363 5.017 4.640 0.023 0.000 0.251 154 D C 0.330 176.221 176.300 -0.683 0.000 1.188 154 D CA -0.443 53.248 54.000 -0.516 0.000 0.876 154 D CB 2.074 42.755 40.800 -0.199 0.000 1.334 154 D HN 0.629 nan 8.370 nan 0.000 0.540 155 K N 1.875 121.887 120.400 -0.646 0.000 2.281 155 K HA -0.086 4.248 4.320 0.023 0.000 0.203 155 K C 1.504 178.002 176.600 -0.169 0.000 1.046 155 K CA 1.045 57.082 56.287 -0.417 0.000 0.938 155 K CB 0.090 32.424 32.500 -0.277 0.000 0.737 155 K HN 0.436 nan 8.250 nan 0.000 0.458 156 A N 1.131 123.857 122.820 -0.156 0.000 2.168 156 A HA -0.120 4.213 4.320 0.023 0.000 0.215 156 A C 1.432 178.960 177.584 -0.094 0.000 1.152 156 A CA 1.069 53.049 52.037 -0.094 0.000 0.716 156 A CB -0.084 18.864 19.000 -0.088 0.000 0.794 156 A HN 0.282 nan 8.150 nan 0.000 0.465 157 E N -2.691 117.432 120.200 -0.128 0.000 2.476 157 E HA 0.015 4.379 4.350 0.023 0.000 0.199 157 E C -0.080 176.274 176.600 -0.411 0.000 1.021 157 E CA -0.093 56.149 56.400 -0.264 0.000 0.907 157 E CB 0.161 29.668 29.700 -0.322 0.000 0.974 157 E HN 0.841 nan 8.360 nan 0.000 0.489 158 W N 1.001 122.306 121.300 0.007 0.000 2.506 158 W HA 0.328 5.002 4.660 0.022 0.000 0.394 158 W C 0.676 177.360 176.519 0.275 0.000 0.920 158 W CA -0.614 56.837 57.345 0.177 0.000 2.221 158 W CB 0.935 30.579 29.460 0.307 0.000 1.197 158 W HN -0.089 nan 8.180 nan 0.000 0.627 159 G N 1.839 110.815 108.800 0.294 0.000 2.537 159 G HA2 0.452 4.426 3.960 0.023 0.000 0.273 159 G HA3 0.452 4.426 3.960 0.023 0.000 0.273 159 G C -2.220 172.784 174.900 0.172 0.000 1.189 159 G CA -1.077 44.198 45.100 0.291 0.000 0.881 159 G HN -0.272 nan 8.290 nan 0.000 0.535 160 P HA 0.086 nan 4.420 nan 0.000 0.269 160 P C -0.006 177.351 177.300 0.095 0.000 1.215 160 P CA -0.636 62.506 63.100 0.070 0.000 0.780 160 P CB 0.961 32.680 31.700 0.032 0.000 0.898 161 L N 2.668 123.948 121.223 0.095 0.000 2.578 161 L HA -0.043 4.311 4.340 0.023 0.000 0.279 161 L C 0.387 177.461 176.870 0.339 0.000 1.227 161 L CA 1.082 55.994 54.840 0.120 0.000 0.900 161 L CB -0.464 41.551 42.059 -0.073 0.000 1.144 161 L HN 0.286 nan 8.230 nan 0.000 0.496 162 Q N 4.277 124.255 119.800 0.297 0.000 2.271 162 Q HA 0.595 4.949 4.340 0.023 0.000 0.258 162 Q C -0.483 175.699 176.000 0.304 0.000 0.936 162 Q CA -0.407 55.571 55.803 0.292 0.000 0.909 162 Q CB 1.712 30.548 28.738 0.163 0.000 1.253 162 Q HN 0.833 nan 8.270 nan 0.000 0.440 163 A N 3.056 125.934 122.820 0.097 0.000 2.295 163 A HA 0.528 4.862 4.320 0.023 0.000 0.318 163 A C -0.170 177.354 177.584 -0.100 0.000 1.134 163 A CA -0.617 51.303 52.037 -0.195 0.000 0.827 163 A CB 0.640 19.180 19.000 -0.767 0.000 1.136 163 A HN 0.678 nan 8.150 nan 0.000 0.493 164 R N 0.484 120.901 120.500 -0.139 0.000 2.401 164 R HA 0.384 4.738 4.340 0.023 0.000 0.299 164 R C -0.962 175.384 176.300 0.077 0.000 1.064 164 R CA -0.069 56.017 56.100 -0.024 0.000 1.000 164 R CB 0.549 30.815 30.300 -0.056 0.000 0.973 164 R HN 0.420 nan 8.270 nan 0.000 0.438 165 V N 2.239 122.256 119.914 0.172 0.000 2.513 165 V HA 0.733 4.867 4.120 0.023 0.000 0.299 165 V C -0.079 176.160 176.094 0.243 0.000 1.035 165 V CA -0.720 61.708 62.300 0.214 0.000 0.889 165 V CB 1.609 33.494 31.823 0.104 0.000 0.988 165 V HN 0.931 nan 8.190 nan 0.000 0.440 166 A N 2.986 125.951 122.820 0.241 0.000 2.515 166 A HA 0.853 5.186 4.320 0.023 0.000 0.298 166 A C -0.438 177.199 177.584 0.088 0.000 1.059 166 A CA -0.583 51.479 52.037 0.041 0.000 0.698 166 A CB 2.003 20.834 19.000 -0.283 0.000 1.289 166 A HN 0.670 nan 8.150 nan 0.000 0.404 167 T N 1.384 115.965 114.554 0.045 0.000 2.779 167 T HA 0.478 4.842 4.350 0.023 0.000 0.280 167 T C -1.299 173.454 174.700 0.088 0.000 0.987 167 T CA 0.092 62.239 62.100 0.077 0.000 0.966 167 T CB 0.637 69.502 68.868 -0.005 0.000 0.933 167 T HN 0.479 nan 8.240 nan 0.000 0.442 168 Y N 3.491 123.831 120.300 0.067 0.000 2.478 168 Y HA 0.300 4.864 4.550 0.023 0.000 0.329 168 Y C 0.435 176.338 175.900 0.006 0.000 0.967 168 Y CA -0.828 57.277 58.100 0.008 0.000 1.255 168 Y CB 0.312 38.762 38.460 -0.017 0.000 1.103 168 Y HN 0.678 nan 8.280 nan 0.000 0.497 169 K N 4.929 125.059 120.400 -0.451 0.000 3.490 169 K HA -0.286 4.048 4.320 0.023 0.000 0.273 169 K C 0.961 177.453 176.600 -0.180 0.000 0.916 169 K CA 0.994 57.066 56.287 -0.358 0.000 0.718 169 K CB -1.564 30.639 32.500 -0.495 0.000 1.477 169 K HN 1.227 nan 8.250 nan 0.000 0.452 170 G N -0.425 108.243 108.800 -0.219 0.000 2.399 170 G HA2 -0.307 3.666 3.960 0.023 0.000 0.216 170 G HA3 -0.307 3.666 3.960 0.023 0.000 0.216 170 G C 0.192 174.743 174.900 -0.581 0.000 1.096 170 G CA 0.020 44.842 45.100 -0.464 0.000 0.650 170 G HN 0.245 nan 8.290 nan 0.000 0.512 171 L N 1.874 122.985 121.223 -0.186 0.000 2.380 171 L HA 0.539 4.893 4.340 0.023 0.000 0.273 171 L C 0.489 177.338 176.870 -0.036 0.000 1.138 171 L CA -0.729 54.062 54.840 -0.081 0.000 0.832 171 L CB 1.552 43.658 42.059 0.078 0.000 1.124 171 L HN 0.056 nan 8.230 nan 0.000 0.454 172 V N 3.939 123.770 119.914 -0.138 0.000 2.383 172 V HA 0.366 4.500 4.120 0.023 0.000 0.275 172 V C -0.173 175.821 176.094 -0.166 0.000 1.036 172 V CA -0.283 61.984 62.300 -0.056 0.000 0.889 172 V CB 0.990 32.789 31.823 -0.040 0.000 0.985 172 V HN 0.370 nan 8.190 nan 0.000 0.459 173 F N 2.328 122.332 119.950 0.091 0.000 2.556 173 F HA 0.881 5.423 4.527 0.024 0.000 0.327 173 F C 0.400 176.363 175.800 0.272 0.000 1.059 173 F CA -0.540 57.571 58.000 0.185 0.000 0.953 173 F CB 2.059 41.177 39.000 0.196 0.000 1.227 173 F HN 0.575 nan 8.300 nan 0.000 0.478 174 A N 1.933 125.009 122.820 0.426 0.000 2.515 174 A HA 0.708 5.042 4.320 0.023 0.000 0.298 174 A C -1.709 175.641 177.584 -0.390 0.000 1.059 174 A CA -0.612 51.446 52.037 0.034 0.000 0.698 174 A CB 1.914 20.785 19.000 -0.215 0.000 1.289 174 A HN 0.651 nan 8.150 nan 0.000 0.404 175 N N 0.519 118.708 118.700 -0.852 0.000 2.369 175 N HA 0.247 5.001 4.740 0.023 0.000 0.287 175 N C -0.334 174.788 175.510 -0.648 0.000 1.067 175 N CA -0.547 51.897 53.050 -1.010 0.000 0.888 175 N CB 1.189 38.527 38.487 -1.915 0.000 1.616 175 N HN 0.700 nan 8.380 nan 0.000 0.482 176 W N 0.488 121.627 121.300 -0.269 0.000 2.418 176 W HA 0.064 4.737 4.660 0.021 0.000 0.292 176 W C 0.642 177.081 176.519 -0.135 0.000 1.213 176 W CA -0.076 57.179 57.345 -0.151 0.000 1.283 176 W CB 0.165 29.575 29.460 -0.084 0.000 1.119 176 W HN 0.452 nan 8.180 nan 0.000 0.542 177 D N 0.566 121.009 120.400 0.072 0.000 2.339 177 D HA 0.008 4.662 4.640 0.023 0.000 0.256 177 D C 1.328 177.614 176.300 -0.022 0.000 1.214 177 D CA 0.039 54.084 54.000 0.074 0.000 0.877 177 D CB 1.572 42.485 40.800 0.189 0.000 1.111 177 D HN 0.014 nan 8.370 nan 0.000 0.478 178 V N 1.835 121.762 119.914 0.021 0.000 2.970 178 V HA -0.121 4.013 4.120 0.023 0.000 0.260 178 V C 1.355 177.441 176.094 -0.014 0.000 1.100 178 V CA 1.167 63.468 62.300 0.002 0.000 1.122 178 V CB -0.522 31.316 31.823 0.025 0.000 0.721 178 V HN 0.484 nan 8.190 nan 0.000 0.483 179 Q N 0.770 120.573 119.800 0.005 0.000 2.360 179 Q HA 0.467 4.821 4.340 0.023 0.000 0.202 179 Q C 1.103 176.935 176.000 -0.280 0.000 0.915 179 Q CA 0.439 56.241 55.803 -0.002 0.000 0.943 179 Q CB 0.491 29.333 28.738 0.173 0.000 1.064 179 Q HN 0.775 nan 8.270 nan 0.000 0.511 180 A N 2.924 125.459 122.820 -0.475 0.000 2.351 180 A HA 0.355 4.689 4.320 0.023 0.000 0.257 180 A C -2.174 175.066 177.584 -0.573 0.000 1.087 180 A CA -1.267 50.128 52.037 -1.070 0.000 0.798 180 A CB -0.131 18.475 19.000 -0.656 0.000 1.033 180 A HN -0.025 nan 8.150 nan 0.000 0.488 181 P HA 0.134 nan 4.420 nan 0.000 0.268 181 P C -0.700 176.672 177.300 0.121 0.000 1.205 181 P CA -0.126 62.850 63.100 -0.207 0.000 0.771 181 P CB 0.365 31.913 31.700 -0.253 0.000 0.858 182 D N 1.847 122.295 120.400 0.079 0.000 2.352 182 D HA -0.073 4.580 4.640 0.023 0.000 0.238 182 D C 1.334 177.475 176.300 -0.266 0.000 1.286 182 D CA -0.469 53.577 54.000 0.075 0.000 0.923 182 D CB 0.043 40.830 40.800 -0.022 0.000 1.146 182 D HN 0.102 nan 8.370 nan 0.000 0.471 183 L N -0.042 120.645 121.223 -0.894 0.000 1.971 183 L HA -0.205 4.148 4.340 0.023 0.000 0.215 183 L C 2.082 178.648 176.870 -0.507 0.000 1.072 183 L CA 1.905 56.018 54.840 -1.211 0.000 0.758 183 L CB -0.890 40.389 42.059 -1.301 0.000 0.889 183 L HN 0.438 nan 8.230 nan 0.000 0.433 184 E N -0.821 119.190 120.200 -0.315 0.000 2.097 184 E HA -0.217 4.147 4.350 0.023 0.000 0.196 184 E C 2.016 178.557 176.600 -0.098 0.000 1.000 184 E CA 2.058 58.365 56.400 -0.155 0.000 0.804 184 E CB -0.694 28.964 29.700 -0.069 0.000 0.740 184 E HN 0.600 nan 8.360 nan 0.000 0.454 185 T N 0.681 115.184 114.554 -0.085 0.000 2.777 185 T HA -0.160 4.204 4.350 0.023 0.000 0.266 185 T C 1.762 176.468 174.700 0.009 0.000 1.040 185 T CA 1.159 63.224 62.100 -0.059 0.000 1.141 185 T CB -0.532 68.278 68.868 -0.097 0.000 0.868 185 T HN 0.233 nan 8.240 nan 0.000 0.444 186 Y N 1.786 122.051 120.300 -0.058 0.000 2.165 186 Y HA -0.102 4.462 4.550 0.023 0.000 0.286 186 Y C 1.976 178.075 175.900 0.331 0.000 1.155 186 Y CA 1.183 59.419 58.100 0.228 0.000 1.164 186 Y CB -0.421 38.170 38.460 0.218 0.000 0.978 186 Y HN 0.115 nan 8.280 nan 0.000 0.513 187 L N -0.750 120.551 121.223 0.131 0.000 2.044 187 L HA 0.017 4.371 4.340 0.023 0.000 0.205 187 L C 2.064 178.969 176.870 0.059 0.000 1.075 187 L CA 0.793 55.587 54.840 -0.077 0.000 0.747 187 L CB -1.301 40.544 42.059 -0.356 0.000 0.903 187 L HN 0.533 nan 8.230 nan 0.000 0.435 188 G N 1.327 110.168 108.800 0.068 0.000 2.574 188 G HA2 -0.426 3.547 3.960 0.023 0.000 0.286 188 G HA3 -0.426 3.547 3.960 0.023 0.000 0.286 188 G C 0.397 175.380 174.900 0.138 0.000 1.212 188 G CA 0.462 45.635 45.100 0.122 0.000 0.979 188 G HN 0.534 nan 8.290 nan 0.000 0.557 189 D N 1.330 121.868 120.400 0.230 0.000 2.352 189 D HA 0.406 5.060 4.640 0.023 0.000 0.232 189 D C 1.909 178.393 176.300 0.307 0.000 1.055 189 D CA 1.484 55.635 54.000 0.252 0.000 0.891 189 D CB -0.464 40.527 40.800 0.319 0.000 0.897 189 D HN 1.020 nan 8.370 nan 0.000 0.529 190 A N 0.325 123.347 122.820 0.337 0.000 2.218 190 A HA 0.063 4.397 4.320 0.023 0.000 0.209 190 A C 2.184 179.842 177.584 0.123 0.000 1.168 190 A CA -0.048 52.194 52.037 0.341 0.000 0.804 190 A CB -0.326 18.879 19.000 0.341 0.000 0.834 190 A HN 0.094 nan 8.150 nan 0.000 0.482 191 R N 0.018 120.533 120.500 0.024 0.000 2.096 191 R HA -0.092 4.262 4.340 0.023 0.000 0.235 191 R C -0.833 175.483 176.300 0.027 0.000 1.127 191 R CA 1.620 57.718 56.100 -0.003 0.000 0.968 191 R CB -1.272 29.048 30.300 0.033 0.000 0.861 191 R HN 0.367 nan 8.270 nan 0.000 0.440 192 P HA -0.166 nan 4.420 nan 0.000 0.216 192 P C 0.551 177.613 177.300 -0.397 0.000 1.150 192 P CA 1.432 64.330 63.100 -0.337 0.000 0.837 192 P CB -0.045 31.260 31.700 -0.658 0.000 0.786 193 Y N -1.882 118.309 120.300 -0.182 0.000 2.457 193 Y HA 0.036 4.600 4.550 0.023 0.000 0.292 193 Y C 2.443 178.373 175.900 0.049 0.000 1.125 193 Y CA 0.619 58.619 58.100 -0.167 0.000 1.254 193 Y CB -0.884 37.423 38.460 -0.256 0.000 1.012 193 Y HN -0.129 nan 8.280 nan 0.000 0.555 194 M N -0.367 119.384 119.600 0.251 0.000 2.200 194 M HA -0.175 4.319 4.480 0.023 0.000 0.265 194 M C 1.035 177.446 176.300 0.187 0.000 1.066 194 M CA 1.428 56.912 55.300 0.307 0.000 1.127 194 M CB -0.199 32.565 32.600 0.273 0.000 1.379 194 M HN 0.117 nan 8.290 nan 0.000 0.420 195 D N 0.203 120.684 120.400 0.134 0.000 2.269 195 D HA -0.072 4.582 4.640 0.023 0.000 0.208 195 D C 2.078 178.390 176.300 0.019 0.000 0.963 195 D CA 0.848 54.893 54.000 0.074 0.000 0.864 195 D CB -0.262 40.575 40.800 0.062 0.000 0.936 195 D HN 0.121 nan 8.370 nan 0.000 0.505 196 V N 0.880 120.803 119.914 0.016 0.000 2.380 196 V HA -0.262 3.872 4.120 0.023 0.000 0.251 196 V C 2.283 178.467 176.094 0.150 0.000 1.063 196 V CA 1.571 63.892 62.300 0.036 0.000 1.055 196 V CB -0.339 31.529 31.823 0.075 0.000 0.657 196 V HN 0.275 nan 8.190 nan 0.000 0.455 197 M N -1.507 118.195 119.600 0.169 0.000 2.447 197 M HA 0.107 4.600 4.480 0.023 0.000 0.266 197 M C 1.768 178.108 176.300 0.066 0.000 1.120 197 M CA 1.445 56.847 55.300 0.170 0.000 1.166 197 M CB 0.268 32.926 32.600 0.096 0.000 1.349 197 M HN 0.228 nan 8.290 nan 0.000 0.463 198 L N -0.868 120.373 121.223 0.031 0.000 2.513 198 L HA 0.098 4.452 4.340 0.023 0.000 0.222 198 L C 0.443 177.303 176.870 -0.017 0.000 1.096 198 L CA 0.287 55.131 54.840 0.006 0.000 0.857 198 L CB 0.183 42.252 42.059 0.017 0.000 1.026 198 L HN 0.159 nan 8.230 nan 0.000 0.469 199 D N -0.640 119.747 120.400 -0.022 0.000 2.804 199 D HA 0.118 4.772 4.640 0.023 0.000 0.308 199 D C 1.486 177.751 176.300 -0.058 0.000 1.371 199 D CA 0.016 53.988 54.000 -0.047 0.000 0.823 199 D CB 0.406 41.180 40.800 -0.042 0.000 1.126 199 D HN -0.036 nan 8.370 nan 0.000 0.467 200 R N -0.751 119.711 120.500 -0.063 0.000 2.153 200 R HA 0.099 4.453 4.340 0.023 0.000 0.218 200 R C 0.809 177.059 176.300 -0.085 0.000 1.072 200 R CA 0.861 56.898 56.100 -0.105 0.000 0.990 200 R CB 0.185 30.407 30.300 -0.130 0.000 0.889 200 R HN 0.221 nan 8.270 nan 0.000 0.452 201 T N -2.528 111.997 114.554 -0.049 0.000 2.907 201 T HA 0.301 4.665 4.350 0.023 0.000 0.292 201 T C -2.249 172.429 174.700 -0.036 0.000 1.043 201 T CA -2.080 59.998 62.100 -0.036 0.000 1.003 201 T CB 2.557 71.422 68.868 -0.005 0.000 1.084 201 T HN -0.224 nan 8.240 nan 0.000 0.483 202 P HA 0.041 nan 4.420 nan 0.000 0.223 202 P C 1.397 178.679 177.300 -0.029 0.000 1.151 202 P CA 0.709 63.786 63.100 -0.037 0.000 0.787 202 P CB -0.219 31.461 31.700 -0.034 0.000 0.788 203 A N -0.206 122.604 122.820 -0.017 0.000 2.016 203 A HA 0.379 4.713 4.320 0.023 0.000 0.217 203 A C 1.295 178.875 177.584 -0.006 0.000 1.162 203 A CA 1.135 53.167 52.037 -0.009 0.000 0.662 203 A CB -1.247 17.754 19.000 0.003 0.000 0.812 203 A HN 0.407 nan 8.150 nan 0.000 0.450 204 G N -1.470 107.325 108.800 -0.008 0.000 2.796 204 G HA2 0.074 4.048 3.960 0.023 0.000 0.571 204 G HA3 0.074 4.048 3.960 0.023 0.000 0.571 204 G C 0.051 174.966 174.900 0.026 0.000 1.370 204 G CA -0.092 45.008 45.100 0.000 0.000 0.856 204 G HN 1.450 nan 8.290 nan 0.000 0.538 205 T N -2.722 111.870 114.554 0.063 0.000 2.899 205 T HA 0.691 5.055 4.350 0.023 0.000 0.284 205 T C 0.155 174.875 174.700 0.034 0.000 1.004 205 T CA 0.002 62.135 62.100 0.055 0.000 1.043 205 T CB 2.023 70.937 68.868 0.077 0.000 1.013 205 T HN 2.065 nan 8.240 nan 0.000 0.518 206 V N 0.864 120.699 119.914 -0.131 0.000 2.735 206 V HA 0.744 4.878 4.120 0.023 0.000 0.310 206 V C -0.195 175.648 176.094 -0.419 0.000 1.061 206 V CA -0.975 61.164 62.300 -0.269 0.000 0.913 206 V CB 1.496 33.252 31.823 -0.111 0.000 1.005 206 V HN 1.399 nan 8.190 nan 0.000 0.428 207 A N 7.003 129.449 122.820 -0.624 0.000 2.354 207 A HA 0.591 4.925 4.320 0.023 0.000 0.281 207 A C 0.050 177.552 177.584 -0.137 0.000 1.174 207 A CA -0.324 51.487 52.037 -0.376 0.000 0.828 207 A CB -0.153 18.478 19.000 -0.614 0.000 1.099 207 A HN 0.847 nan 8.150 nan 0.000 0.516 208 I N 2.538 123.100 120.570 -0.013 0.000 2.710 208 I HA 0.053 4.237 4.170 0.023 0.000 0.286 208 I C 1.530 177.697 176.117 0.084 0.000 1.181 208 I CA 0.311 61.635 61.300 0.040 0.000 1.430 208 I CB 0.480 38.526 38.000 0.077 0.000 1.367 208 I HN 0.779 nan 8.210 nan 0.000 0.577 209 G N 4.220 113.057 108.800 0.061 0.000 2.414 209 G HA2 0.411 4.385 3.960 0.023 0.000 0.236 209 G HA3 0.411 4.385 3.960 0.023 0.000 0.236 209 G C 0.266 175.219 174.900 0.088 0.000 1.293 209 G CA 0.384 45.526 45.100 0.070 0.000 0.869 209 G HN 1.185 nan 8.290 nan 0.000 0.556 210 G N 0.323 109.169 108.800 0.078 0.000 3.363 210 G HA2 0.291 4.264 3.960 0.023 0.000 0.685 210 G HA3 0.291 4.264 3.960 0.023 0.000 0.685 210 G C -0.683 174.273 174.900 0.093 0.000 1.199 210 G CA -0.064 45.076 45.100 0.067 0.000 0.946 210 G HN 1.239 nan 8.290 nan 0.000 0.558 211 M N 3.324 122.930 119.600 0.010 0.000 2.043 211 M HA 0.529 5.023 4.480 0.023 0.000 0.322 211 M C 0.359 176.649 176.300 -0.017 0.000 0.962 211 M CA -0.634 54.662 55.300 -0.006 0.000 0.927 211 M CB 1.025 33.520 32.600 -0.175 0.000 1.466 211 M HN 0.637 nan 8.290 nan 0.000 0.412 212 Q N 3.713 123.581 119.800 0.114 0.000 2.267 212 Q HA 0.488 4.842 4.340 0.023 0.000 0.255 212 Q C -1.242 174.857 176.000 0.165 0.000 0.923 212 Q CA -0.429 55.484 55.803 0.184 0.000 0.925 212 Q CB 1.194 30.132 28.738 0.333 0.000 1.195 212 Q HN 0.590 nan 8.270 nan 0.000 0.417 213 K N 3.163 123.633 120.400 0.117 0.000 2.426 213 K HA 0.563 4.897 4.320 0.023 0.000 0.254 213 K C -1.577 175.215 176.600 0.320 0.000 0.936 213 K CA -0.516 55.757 56.287 -0.023 0.000 0.801 213 K CB 1.281 33.531 32.500 -0.416 0.000 1.139 213 K HN 0.786 nan 8.250 nan 0.000 0.424 214 W N 0.117 121.499 121.300 0.137 0.000 3.075 214 W HA 0.654 5.323 4.660 0.016 0.000 0.334 214 W C -1.822 174.832 176.519 0.225 0.000 1.243 214 W CA -1.102 56.339 57.345 0.159 0.000 1.170 214 W CB 0.480 30.028 29.460 0.146 0.000 1.452 214 W HN 0.086 nan 8.180 nan 0.000 0.572 215 V N 3.226 123.366 119.914 0.376 0.000 2.417 215 V HA 0.492 4.625 4.120 0.023 0.000 0.291 215 V C -0.114 176.168 176.094 0.314 0.000 1.024 215 V CA -0.889 61.564 62.300 0.256 0.000 0.861 215 V CB 1.099 33.043 31.823 0.201 0.000 0.985 215 V HN 0.518 nan 8.190 nan 0.000 0.436 216 I N 6.159 126.890 120.570 0.268 0.000 2.436 216 I HA 0.382 4.566 4.170 0.023 0.000 0.289 216 I C -2.453 173.788 176.117 0.207 0.000 1.010 216 I CA -2.151 59.327 61.300 0.297 0.000 1.098 216 I CB 2.712 40.965 38.000 0.422 0.000 1.266 216 I HN 0.416 nan 8.210 nan 0.000 0.434 217 P HA 0.073 nan 4.420 nan 0.000 0.235 217 P C -0.656 176.712 177.300 0.114 0.000 1.765 217 P CA -0.084 63.087 63.100 0.118 0.000 1.034 217 P CB -0.443 31.313 31.700 0.094 0.000 1.984 218 C N -0.715 118.660 119.300 0.125 0.000 3.241 218 C HA 0.509 4.983 4.460 0.023 0.000 0.312 218 C C -0.206 174.845 174.990 0.101 0.000 1.350 218 C CA -1.286 57.796 59.018 0.107 0.000 1.415 218 C CB 1.324 29.122 27.740 0.098 0.000 1.770 218 C HN 0.251 nan 8.230 nan 0.000 0.466 219 N N 1.565 120.355 118.700 0.150 0.000 2.492 219 N HA 0.061 4.815 4.740 0.023 0.000 0.260 219 N C 1.232 176.675 175.510 -0.110 0.000 1.215 219 N CA 0.263 53.343 53.050 0.050 0.000 0.923 219 N CB 0.667 39.141 38.487 -0.023 0.000 1.092 219 N HN 1.002 nan 8.380 nan 0.000 0.448 220 W N 4.698 125.943 121.300 -0.092 0.000 2.392 220 W HA -0.096 4.575 4.660 0.019 0.000 0.279 220 W C 0.841 177.121 176.519 -0.399 0.000 1.225 220 W CA 0.342 57.550 57.345 -0.229 0.000 1.233 220 W CB -0.514 28.956 29.460 0.017 0.000 1.122 220 W HN 0.521 nan 8.180 nan 0.000 0.561 221 K N 0.299 120.018 120.400 -1.135 0.000 2.147 221 K HA -0.114 4.219 4.320 0.023 0.000 0.205 221 K C 1.923 178.111 176.600 -0.686 0.000 1.049 221 K CA 1.645 57.248 56.287 -1.139 0.000 0.936 221 K CB -0.655 31.070 32.500 -1.293 0.000 0.722 221 K HN 0.109 nan 8.250 nan 0.000 0.446 222 F N 0.917 120.511 119.950 -0.594 0.000 2.134 222 F HA -0.215 4.325 4.527 0.021 0.000 0.299 222 F C 2.563 177.810 175.800 -0.921 0.000 1.097 222 F CA 1.045 58.616 58.000 -0.714 0.000 1.264 222 F CB -0.242 38.189 39.000 -0.950 0.000 1.001 222 F HN 0.045 nan 8.300 nan 0.000 0.479 223 A N -0.071 122.049 122.820 -1.168 0.000 1.897 223 A HA 0.019 4.353 4.320 0.023 0.000 0.215 223 A C 2.329 179.407 177.584 -0.843 0.000 1.181 223 A CA 1.332 52.461 52.037 -1.513 0.000 0.620 223 A CB -1.211 16.288 19.000 -2.503 0.000 0.821 223 A HN 0.289 nan 8.150 nan 0.000 0.443 224 A N -0.277 122.114 122.820 -0.715 0.000 1.908 224 A HA -0.213 4.121 4.320 0.023 0.000 0.218 224 A C 2.072 179.659 177.584 0.004 0.000 1.181 224 A CA 1.833 53.796 52.037 -0.124 0.000 0.627 224 A CB -0.541 18.492 19.000 0.056 0.000 0.818 224 A HN 0.637 nan 8.150 nan 0.000 0.445 225 E N -0.592 119.521 120.200 -0.145 0.000 2.047 225 E HA -0.266 4.098 4.350 0.023 0.000 0.191 225 E C 2.246 178.878 176.600 0.054 0.000 0.987 225 E CA 1.355 57.708 56.400 -0.079 0.000 0.799 225 E CB -0.212 29.427 29.700 -0.100 0.000 0.752 225 E HN 0.763 nan 8.360 nan 0.000 0.449 226 Q N -0.555 119.296 119.800 0.085 0.000 2.077 226 Q HA -0.196 4.158 4.340 0.023 0.000 0.206 226 Q C 1.906 177.934 176.000 0.046 0.000 0.989 226 Q CA 1.828 57.683 55.803 0.085 0.000 0.853 226 Q CB -0.149 28.704 28.738 0.190 0.000 0.907 226 Q HN 0.272 nan 8.270 nan 0.000 0.418 227 F N -0.760 119.254 119.950 0.108 0.000 2.456 227 F HA -0.100 4.441 4.527 0.023 0.000 0.298 227 F C 2.486 178.437 175.800 0.251 0.000 1.104 227 F CA 0.546 58.658 58.000 0.186 0.000 1.435 227 F CB -0.557 38.621 39.000 0.298 0.000 1.078 227 F HN 0.310 nan 8.300 nan 0.000 0.546 228 C N -1.646 117.851 119.300 0.328 0.000 2.457 228 C HA -0.011 4.463 4.460 0.023 0.000 0.278 228 C C 2.657 177.795 174.990 0.246 0.000 1.309 228 C CA 1.656 60.816 59.018 0.238 0.000 1.735 228 C CB -0.759 27.059 27.740 0.131 0.000 1.992 228 C HN 0.443 nan 8.230 nan 0.000 0.493 229 S N -1.884 113.926 115.700 0.183 0.000 2.615 229 S HA 0.154 4.638 4.470 0.023 0.000 0.277 229 S C -0.340 174.297 174.600 0.061 0.000 1.068 229 S CA -0.025 58.268 58.200 0.155 0.000 1.315 229 S CB -0.269 62.972 63.200 0.068 0.000 1.193 229 S HN 0.586 nan 8.310 nan 0.000 0.656 230 D N 1.908 122.227 120.400 -0.135 0.000 2.557 230 D HA 0.308 4.962 4.640 0.023 0.000 0.236 230 D C 0.576 176.829 176.300 -0.078 0.000 1.154 230 D CA -0.221 53.760 54.000 -0.031 0.000 0.985 230 D CB 0.825 41.643 40.800 0.030 0.000 1.010 230 D HN 0.263 nan 8.370 nan 0.000 0.516 231 M N 2.476 122.065 119.600 -0.017 0.000 2.447 231 M HA 0.045 4.539 4.480 0.023 0.000 0.264 231 M C 1.281 177.836 176.300 0.425 0.000 1.095 231 M CA 0.850 56.217 55.300 0.111 0.000 1.125 231 M CB -0.278 32.320 32.600 -0.004 0.000 1.389 231 M HN 0.452 nan 8.290 nan 0.000 0.459 232 Y N 0.260 120.740 120.300 0.300 0.000 2.151 232 Y HA -0.410 4.154 4.550 0.023 0.000 0.284 232 Y C 2.658 178.587 175.900 0.049 0.000 1.166 232 Y CA 2.085 60.254 58.100 0.115 0.000 1.163 232 Y CB -0.267 38.237 38.460 0.074 0.000 0.974 232 Y HN 0.557 nan 8.280 nan 0.000 0.511 233 H N -0.922 118.164 119.070 0.026 0.000 2.423 233 H HA -0.059 4.511 4.556 0.024 0.000 0.297 233 H C 1.990 177.315 175.328 -0.006 0.000 1.075 233 H CA 1.333 57.330 56.048 -0.085 0.000 1.342 233 H CB -0.642 29.098 29.762 -0.037 0.000 1.395 233 H HN 0.405 nan 8.280 nan 0.000 0.530 234 A N 1.010 123.469 122.820 -0.602 0.000 1.970 234 A HA 0.126 4.460 4.320 0.023 0.000 0.216 234 A C 2.648 180.268 177.584 0.060 0.000 1.170 234 A CA 0.885 52.792 52.037 -0.216 0.000 0.645 234 A CB -0.862 18.084 19.000 -0.092 0.000 0.816 234 A HN 0.575 nan 8.150 nan 0.000 0.447 235 G N -1.046 107.833 108.800 0.133 0.000 2.985 235 G HA2 0.226 4.200 3.960 0.023 0.000 0.209 235 G HA3 0.226 4.200 3.960 0.023 0.000 0.209 235 G C 1.106 175.969 174.900 -0.062 0.000 1.165 235 G CA 1.479 46.686 45.100 0.179 0.000 0.776 235 G HN 0.623 nan 8.290 nan 0.000 0.541 236 T N -2.645 111.806 114.554 -0.172 0.000 3.066 236 T HA 0.148 4.511 4.350 0.023 0.000 0.176 236 T C 2.082 176.688 174.700 -0.157 0.000 0.826 236 T CA 1.525 63.487 62.100 -0.229 0.000 1.280 236 T CB 0.118 68.724 68.868 -0.436 0.000 2.214 236 T HN 0.072 nan 8.240 nan 0.000 0.399 237 T N -1.445 112.998 114.554 -0.185 0.000 2.978 237 T HA 0.179 4.543 4.350 0.023 0.000 0.248 237 T C 2.009 176.613 174.700 -0.160 0.000 1.018 237 T CA 0.741 62.752 62.100 -0.148 0.000 1.026 237 T CB -0.811 67.970 68.868 -0.145 0.000 1.032 237 T HN 0.378 nan 8.240 nan 0.000 0.485 238 T N 1.645 116.072 114.554 -0.212 0.000 2.720 238 T HA -0.102 4.262 4.350 0.023 0.000 0.268 238 T C 1.097 175.560 174.700 -0.395 0.000 1.037 238 T CA 1.319 63.222 62.100 -0.328 0.000 1.144 238 T CB -0.324 68.319 68.868 -0.375 0.000 0.864 238 T HN 0.500 nan 8.240 nan 0.000 0.444 239 H N 0.012 119.050 119.070 -0.053 0.000 2.486 239 H HA 0.398 4.967 4.556 0.023 0.000 0.284 239 H C 1.615 176.867 175.328 -0.125 0.000 1.103 239 H CA -0.294 55.718 56.048 -0.060 0.000 1.089 239 H CB -0.123 29.724 29.762 0.141 0.000 1.603 239 H HN 0.275 nan 8.280 nan 0.000 0.557 240 L N 0.650 121.852 121.223 -0.034 0.000 2.042 240 L HA -0.208 4.146 4.340 0.023 0.000 0.210 240 L C 2.460 179.266 176.870 -0.105 0.000 1.076 240 L CA 1.852 56.658 54.840 -0.057 0.000 0.749 240 L CB -0.267 41.754 42.059 -0.064 0.000 0.893 240 L HN 0.265 nan 8.230 nan 0.000 0.432 241 S N -0.750 114.868 115.700 -0.137 0.000 2.436 241 S HA -0.044 4.440 4.470 0.023 0.000 0.228 241 S C 2.063 176.493 174.600 -0.283 0.000 1.014 241 S CA 0.613 58.711 58.200 -0.170 0.000 0.950 241 S CB -0.744 62.369 63.200 -0.145 0.000 0.784 241 S HN 0.417 nan 8.310 nan 0.000 0.504 242 G N 2.607 111.139 108.800 -0.447 0.000 2.418 242 G HA2 -0.062 3.912 3.960 0.023 0.000 0.217 242 G HA3 -0.062 3.912 3.960 0.023 0.000 0.217 242 G C 1.361 175.744 174.900 -0.862 0.000 1.158 242 G CA 0.958 45.436 45.100 -1.037 0.000 0.771 242 G HN 0.443 nan 8.290 nan 0.000 0.545 243 I N 0.607 120.931 120.570 -0.411 0.000 2.142 243 I HA -0.088 4.096 4.170 0.023 0.000 0.240 243 I C 2.677 178.737 176.117 -0.095 0.000 1.078 243 I CA 0.722 61.971 61.300 -0.085 0.000 1.343 243 I CB -1.254 36.761 38.000 0.025 0.000 1.046 243 I HN 0.133 nan 8.210 nan 0.000 0.405 244 L N 1.533 122.686 121.223 -0.117 0.000 2.129 244 L HA -0.185 4.169 4.340 0.023 0.000 0.212 244 L C 2.520 179.331 176.870 -0.099 0.000 1.087 244 L CA 2.069 56.853 54.840 -0.092 0.000 0.757 244 L CB -0.714 41.289 42.059 -0.094 0.000 0.896 244 L HN 0.222 nan 8.230 nan 0.000 0.434 245 A N -1.053 121.677 122.820 -0.149 0.000 2.019 245 A HA -0.031 4.303 4.320 0.023 0.000 0.219 245 A C 2.247 179.779 177.584 -0.086 0.000 1.164 245 A CA 1.433 53.388 52.037 -0.136 0.000 0.644 245 A CB -1.173 17.706 19.000 -0.201 0.000 0.805 245 A HN 0.523 nan 8.150 nan 0.000 0.449 246 G N -1.154 107.611 108.800 -0.057 0.000 2.662 246 G HA2 0.250 4.224 3.960 0.023 0.000 0.212 246 G HA3 0.250 4.224 3.960 0.023 0.000 0.212 246 G C 0.540 175.437 174.900 -0.004 0.000 1.141 246 G CA -0.140 44.956 45.100 -0.005 0.000 0.797 246 G HN 0.280 nan 8.290 nan 0.000 0.531 247 I N 2.239 122.799 120.570 -0.017 0.000 2.618 247 I HA 0.164 4.348 4.170 0.023 0.000 0.284 247 I C -1.893 174.215 176.117 -0.015 0.000 1.146 247 I CA -3.149 58.144 61.300 -0.012 0.000 1.425 247 I CB 0.527 38.516 38.000 -0.018 0.000 1.383 247 I HN -0.069 nan 8.210 nan 0.000 0.562 248 P HA 0.012 nan 4.420 nan 0.000 0.264 248 P C -1.857 175.434 177.300 -0.014 0.000 1.179 248 P CA -0.617 62.478 63.100 -0.009 0.000 0.763 248 P CB -0.112 31.586 31.700 -0.003 0.000 0.806 249 P HA -0.182 nan 4.420 nan 0.000 0.217 249 P C 0.571 177.861 177.300 -0.016 0.000 1.148 249 P CA 1.521 64.610 63.100 -0.019 0.000 0.828 249 P CB 0.033 31.722 31.700 -0.018 0.000 0.783 250 E N -2.057 118.136 120.200 -0.012 0.000 2.489 250 E HA 0.148 4.512 4.350 0.023 0.000 0.193 250 E C 0.801 177.395 176.600 -0.010 0.000 1.057 250 E CA 0.122 56.516 56.400 -0.010 0.000 0.866 250 E CB -0.184 29.511 29.700 -0.007 0.000 0.916 250 E HN 0.276 nan 8.360 nan 0.000 0.500 251 M N 1.053 120.646 119.600 -0.011 0.000 2.602 251 M HA 0.295 4.789 4.480 0.023 0.000 0.312 251 M C -1.447 174.844 176.300 -0.015 0.000 1.181 251 M CA -0.692 54.602 55.300 -0.010 0.000 0.910 251 M CB 1.589 34.185 32.600 -0.007 0.000 1.723 251 M HN -0.014 nan 8.290 nan 0.000 0.459 252 D N 1.154 121.545 120.400 -0.015 0.000 2.758 252 D HA 0.323 4.977 4.640 0.023 0.000 0.279 252 D C 0.277 176.566 176.300 -0.017 0.000 1.111 252 D CA -0.778 53.210 54.000 -0.020 0.000 1.109 252 D CB 0.827 41.614 40.800 -0.021 0.000 1.428 252 D HN 0.564 nan 8.370 nan 0.000 0.586 253 L N -0.025 121.185 121.223 -0.021 0.000 2.141 253 L HA -0.104 4.250 4.340 0.023 0.000 0.209 253 L C 2.299 179.162 176.870 -0.012 0.000 1.094 253 L CA 1.488 56.317 54.840 -0.019 0.000 0.763 253 L CB -0.545 41.498 42.059 -0.026 0.000 0.908 253 L HN 0.591 nan 8.230 nan 0.000 0.437 254 S N -0.831 114.862 115.700 -0.012 0.000 2.465 254 S HA -0.238 4.245 4.470 0.023 0.000 0.241 254 S C 1.650 176.248 174.600 -0.004 0.000 1.000 254 S CA 1.050 59.245 58.200 -0.008 0.000 0.964 254 S CB -0.252 62.943 63.200 -0.009 0.000 0.763 254 S HN 0.562 nan 8.310 nan 0.000 0.512 255 Q N 0.548 120.346 119.800 -0.004 0.000 2.319 255 Q HA 0.491 4.845 4.340 0.023 0.000 0.209 255 Q C 0.465 176.467 176.000 0.002 0.000 0.884 255 Q CA 0.214 56.017 55.803 0.000 0.000 0.938 255 Q CB 0.507 29.245 28.738 -0.001 0.000 1.098 255 Q HN 0.648 nan 8.270 nan 0.000 0.517 256 A N 1.372 124.193 122.820 0.001 0.000 2.366 256 A HA 0.245 4.579 4.320 0.023 0.000 0.272 256 A C -0.206 177.382 177.584 0.006 0.000 1.135 256 A CA -0.378 51.661 52.037 0.005 0.000 0.804 256 A CB 0.451 19.454 19.000 0.005 0.000 1.064 256 A HN 0.121 nan 8.150 nan 0.000 0.499 257 Q N 1.530 121.333 119.800 0.006 0.000 2.311 257 Q HA 0.355 4.708 4.340 0.023 0.000 0.272 257 Q C -1.114 174.882 176.000 -0.006 0.000 1.012 257 Q CA 0.576 56.380 55.803 0.002 0.000 0.891 257 Q CB 0.067 28.804 28.738 -0.001 0.000 1.201 257 Q HN 0.519 nan 8.270 nan 0.000 0.391 258 I N 7.062 127.631 120.570 -0.001 0.000 2.306 258 I HA 0.342 4.526 4.170 0.023 0.000 0.288 258 I C -2.061 174.042 176.117 -0.024 0.000 1.036 258 I CA -2.137 59.165 61.300 0.004 0.000 1.221 258 I CB 0.957 38.978 38.000 0.035 0.000 1.385 258 I HN 0.578 nan 8.210 nan 0.000 0.472 259 P HA 0.086 nan 4.420 nan 0.000 0.267 259 P C 0.476 177.721 177.300 -0.093 0.000 1.209 259 P CA -0.013 62.877 63.100 -0.351 0.000 0.763 259 P CB 0.868 31.890 31.700 -1.129 0.000 0.816 260 T N -0.618 113.966 114.554 0.050 0.000 2.969 260 T HA 0.161 4.525 4.350 0.023 0.000 0.258 260 T C 0.484 175.350 174.700 0.277 0.000 0.962 260 T CA -0.102 62.165 62.100 0.278 0.000 0.903 260 T CB 0.131 69.168 68.868 0.282 0.000 1.177 260 T HN 0.188 nan 8.240 nan 0.000 0.511 261 K N 1.641 122.154 120.400 0.189 0.000 2.227 261 K HA 0.657 4.991 4.320 0.023 0.000 0.280 261 K C 0.059 176.773 176.600 0.189 0.000 1.041 261 K CA -0.323 56.093 56.287 0.216 0.000 0.905 261 K CB 1.393 33.999 32.500 0.176 0.000 1.068 261 K HN 0.488 nan 8.250 nan 0.000 0.470 262 G N 1.949 110.788 108.800 0.065 0.000 2.320 262 G HA2 0.132 4.106 3.960 0.023 0.000 0.296 262 G HA3 0.132 4.106 3.960 0.023 0.000 0.296 262 G C -1.706 172.912 174.900 -0.470 0.000 1.306 262 G CA -0.759 44.209 45.100 -0.220 0.000 0.836 262 G HN 0.504 nan 8.290 nan 0.000 0.517 263 N N -0.480 117.599 118.700 -1.035 0.000 2.647 263 N HA 0.567 5.321 4.740 0.023 0.000 0.266 263 N C -1.366 173.233 175.510 -1.519 0.000 1.373 263 N CA -0.560 51.815 53.050 -1.125 0.000 0.807 263 N CB 2.583 40.460 38.487 -1.017 0.000 1.513 263 N HN 0.651 nan 8.380 nan 0.000 0.505 264 Q N 0.810 120.030 119.800 -0.966 0.000 2.331 264 Q HA 0.414 4.768 4.340 0.023 0.000 0.272 264 Q C -1.860 173.948 176.000 -0.319 0.000 1.062 264 Q CA -0.598 54.796 55.803 -0.681 0.000 0.806 264 Q CB 2.101 30.601 28.738 -0.397 0.000 1.312 264 Q HN 0.532 nan 8.270 nan 0.000 0.431 265 F N 3.369 123.117 119.950 -0.338 0.000 2.458 265 F HA 0.567 5.107 4.527 0.023 0.000 0.336 265 F C -1.154 174.567 175.800 -0.131 0.000 1.114 265 F CA -0.748 57.136 58.000 -0.193 0.000 0.987 265 F CB 1.257 40.031 39.000 -0.375 0.000 1.130 265 F HN 0.507 nan 8.300 nan 0.000 0.458 266 R N 5.284 125.283 120.500 -0.834 0.000 2.343 266 R HA 0.742 5.096 4.340 0.023 0.000 0.320 266 R C -0.892 174.698 176.300 -1.184 0.000 0.956 266 R CA -0.758 54.840 56.100 -0.836 0.000 0.836 266 R CB 1.200 31.272 30.300 -0.380 0.000 1.151 266 R HN 0.910 nan 8.270 nan 0.000 0.450 267 A N 3.486 125.677 122.820 -1.047 0.000 2.511 267 A HA 0.276 4.610 4.320 0.023 0.000 0.242 267 A C 1.316 178.784 177.584 -0.194 0.000 1.069 267 A CA 0.552 52.316 52.037 -0.454 0.000 0.763 267 A CB 0.447 19.404 19.000 -0.071 0.000 1.001 267 A HN 1.048 nan 8.150 nan 0.000 0.498 268 A N 2.178 125.015 122.820 0.029 0.000 1.917 268 A HA -0.019 4.315 4.320 0.023 0.000 0.219 268 A C 0.706 178.357 177.584 0.111 0.000 1.182 268 A CA 1.692 53.778 52.037 0.080 0.000 0.633 268 A CB -0.298 18.794 19.000 0.155 0.000 0.819 268 A HN 1.215 nan 8.150 nan 0.000 0.448 269 W N -2.894 118.339 121.300 -0.111 0.000 3.022 269 W HA 0.469 5.143 4.660 0.024 0.000 0.335 269 W C 0.506 176.738 176.519 -0.478 0.000 1.133 269 W CA 0.178 57.392 57.345 -0.218 0.000 1.219 269 W CB 1.511 30.901 29.460 -0.117 0.000 1.409 269 W HN 0.774 nan 8.180 nan 0.000 0.507 270 G N 1.913 109.643 108.800 -1.783 0.000 2.255 270 G HA2 0.139 4.113 3.960 0.023 0.000 0.196 270 G HA3 0.139 4.113 3.960 0.023 0.000 0.196 270 G C 0.959 174.635 174.900 -2.040 0.000 0.998 270 G CA 0.407 44.002 45.100 -2.508 0.000 0.656 270 G HN 2.121 nan 8.290 nan 0.000 0.490 271 G N -0.097 107.938 108.800 -1.274 0.000 2.153 271 G HA2 -0.250 3.724 3.960 0.023 0.000 0.252 271 G HA3 -0.250 3.724 3.960 0.023 0.000 0.252 271 G C 0.301 174.942 174.900 -0.431 0.000 0.994 271 G CA 0.925 45.556 45.100 -0.782 0.000 0.698 271 G HN 1.320 nan 8.290 nan 0.000 0.521 272 H N 0.251 119.190 119.070 -0.219 0.000 2.607 272 H HA 0.622 5.192 4.556 0.023 0.000 0.367 272 H C 0.830 176.090 175.328 -0.114 0.000 1.181 272 H CA 0.552 56.573 56.048 -0.045 0.000 1.402 272 H CB 1.330 31.117 29.762 0.041 0.000 1.474 272 H HN 0.827 nan 8.280 nan 0.000 0.596 273 G N -0.945 107.932 108.800 0.128 0.000 2.646 273 G HA2 0.432 4.406 3.960 0.023 0.000 0.291 273 G HA3 0.432 4.406 3.960 0.023 0.000 0.291 273 G C -1.322 173.650 174.900 0.120 0.000 1.445 273 G CA -0.393 44.723 45.100 0.025 0.000 0.814 273 G HN 0.645 nan 8.290 nan 0.000 0.495 274 S N -1.634 114.115 115.700 0.082 0.000 2.565 274 S HA 0.879 5.363 4.470 0.023 0.000 0.269 274 S C -0.479 173.985 174.600 -0.227 0.000 1.153 274 S CA 0.192 58.360 58.200 -0.053 0.000 0.835 274 S CB 1.710 64.901 63.200 -0.014 0.000 1.122 274 S HN 2.039 nan 8.310 nan 0.000 0.462 275 G N 1.438 109.841 108.800 -0.663 0.000 2.733 275 G HA2 0.723 4.697 3.960 0.023 0.000 0.297 275 G HA3 0.723 4.697 3.960 0.023 0.000 0.297 275 G C -1.812 172.776 174.900 -0.520 0.000 1.422 275 G CA -0.503 44.117 45.100 -0.799 0.000 0.942 275 G HN 1.037 nan 8.290 nan 0.000 0.510 276 W N 0.528 121.485 121.300 -0.572 0.000 3.248 276 W HA 0.710 5.383 4.660 0.022 0.000 0.311 276 W C -1.850 174.410 176.519 -0.431 0.000 1.258 276 W CA -1.981 55.087 57.345 -0.461 0.000 1.191 276 W CB 0.834 30.104 29.460 -0.317 0.000 1.389 276 W HN 0.542 nan 8.180 nan 0.000 0.561 277 Y N 1.373 121.689 120.300 0.026 0.000 2.301 277 Y HA 0.532 5.096 4.550 0.023 0.000 0.325 277 Y C 0.327 176.328 175.900 0.168 0.000 1.203 277 Y CA -1.074 57.024 58.100 -0.003 0.000 1.255 277 Y CB 1.481 39.958 38.460 0.028 0.000 1.232 277 Y HN 0.205 nan 8.280 nan 0.000 0.501 278 V N 2.996 123.107 119.914 0.328 0.000 2.409 278 V HA 0.152 4.285 4.120 0.023 0.000 0.291 278 V C -0.594 175.655 176.094 0.258 0.000 1.020 278 V CA -1.123 61.384 62.300 0.345 0.000 0.848 278 V CB 1.262 33.316 31.823 0.385 0.000 0.990 278 V HN 0.914 nan 8.190 nan 0.000 0.430 279 D N 3.486 124.028 120.400 0.237 0.000 2.699 279 D HA -0.169 4.485 4.640 0.023 0.000 0.239 279 D C 0.198 176.577 176.300 0.132 0.000 1.136 279 D CA 0.911 55.014 54.000 0.172 0.000 0.668 279 D CB -0.342 40.548 40.800 0.150 0.000 1.060 279 D HN 0.836 nan 8.370 nan 0.000 0.429 280 E N -0.237 120.045 120.200 0.137 0.000 3.651 280 E HA 0.178 4.542 4.350 0.023 0.000 0.220 280 E C -1.686 174.965 176.600 0.086 0.000 1.222 280 E CA -1.193 55.248 56.400 0.069 0.000 1.114 280 E CB 1.017 30.699 29.700 -0.030 0.000 1.278 280 E HN -0.003 nan 8.360 nan 0.000 0.412 281 P HA -0.060 nan 4.420 nan 0.000 0.223 281 P C 1.291 178.637 177.300 0.077 0.000 1.151 281 P CA 0.696 63.859 63.100 0.105 0.000 0.787 281 P CB 0.428 32.191 31.700 0.105 0.000 0.788 282 G N 1.038 109.869 108.800 0.052 0.000 2.443 282 G HA2 -0.231 3.743 3.960 0.023 0.000 0.219 282 G HA3 -0.231 3.743 3.960 0.023 0.000 0.219 282 G C 1.772 176.694 174.900 0.036 0.000 1.131 282 G CA 1.160 46.282 45.100 0.036 0.000 0.775 282 G HN 0.451 nan 8.290 nan 0.000 0.547 283 S N 0.182 115.900 115.700 0.030 0.000 2.406 283 S HA 0.004 4.488 4.470 0.023 0.000 0.228 283 S C 2.209 176.879 174.600 0.118 0.000 1.020 283 S CA 1.128 59.356 58.200 0.048 0.000 0.965 283 S CB -0.218 62.965 63.200 -0.028 0.000 0.798 283 S HN 0.193 nan 8.310 nan 0.000 0.488 284 L N 0.955 122.252 121.223 0.123 0.000 2.131 284 L HA 0.306 4.660 4.340 0.023 0.000 0.206 284 L C 2.176 179.075 176.870 0.048 0.000 1.087 284 L CA 1.259 56.178 54.840 0.131 0.000 0.767 284 L CB -0.935 41.187 42.059 0.106 0.000 0.917 284 L HN 0.398 nan 8.230 nan 0.000 0.441 285 L N 0.284 121.531 121.223 0.040 0.000 2.046 285 L HA -0.076 4.278 4.340 0.023 0.000 0.208 285 L C 2.418 179.292 176.870 0.007 0.000 1.077 285 L CA 2.086 56.934 54.840 0.012 0.000 0.747 285 L CB -0.997 41.078 42.059 0.028 0.000 0.896 285 L HN 0.256 nan 8.230 nan 0.000 0.432 286 A N -1.659 121.180 122.820 0.031 0.000 2.121 286 A HA -0.039 4.294 4.320 0.023 0.000 0.218 286 A C 2.036 179.660 177.584 0.067 0.000 1.154 286 A CA 1.789 53.858 52.037 0.053 0.000 0.679 286 A CB -0.557 18.488 19.000 0.074 0.000 0.795 286 A HN 0.362 nan 8.150 nan 0.000 0.458 287 V N -1.764 118.139 119.914 -0.018 0.000 2.743 287 V HA 0.053 4.186 4.120 0.023 0.000 0.237 287 V C 2.065 178.032 176.094 -0.213 0.000 1.113 287 V CA 1.038 63.236 62.300 -0.168 0.000 1.141 287 V CB -0.205 31.305 31.823 -0.522 0.000 0.873 287 V HN 0.414 nan 8.190 nan 0.000 0.486 288 M N -0.189 119.246 119.600 -0.275 0.000 2.382 288 M HA 0.390 4.884 4.480 0.023 0.000 0.247 288 M C 1.045 176.865 176.300 -0.801 0.000 1.104 288 M CA 0.942 55.923 55.300 -0.530 0.000 1.030 288 M CB -0.143 32.245 32.600 -0.354 0.000 1.424 288 M HN 0.530 nan 8.290 nan 0.000 0.486 289 G N 1.290 109.888 108.800 -0.336 0.000 2.796 289 G HA2 -0.172 3.802 3.960 0.023 0.000 0.571 289 G HA3 -0.172 3.802 3.960 0.023 0.000 0.571 289 G C -2.479 172.347 174.900 -0.122 0.000 1.370 289 G CA -0.625 44.369 45.100 -0.177 0.000 0.856 289 G HN 0.120 nan 8.290 nan 0.000 0.538 290 P HA 0.068 nan 4.420 nan 0.000 0.218 290 P C 1.736 179.039 177.300 0.005 0.000 1.152 290 P CA 1.592 64.690 63.100 -0.004 0.000 0.826 290 P CB 0.026 31.736 31.700 0.017 0.000 0.790 291 K N -0.471 119.921 120.400 -0.013 0.000 2.097 291 K HA -0.036 4.297 4.320 0.023 0.000 0.205 291 K C 1.923 178.540 176.600 0.029 0.000 1.050 291 K CA 1.050 57.345 56.287 0.014 0.000 0.938 291 K CB -0.686 31.815 32.500 0.002 0.000 0.718 291 K HN -0.000 nan 8.250 nan 0.000 0.442 292 V N 1.099 120.965 119.914 -0.079 0.000 2.488 292 V HA -0.180 3.954 4.120 0.023 0.000 0.246 292 V C 2.033 178.206 176.094 0.132 0.000 1.046 292 V CA 1.835 64.091 62.300 -0.073 0.000 1.053 292 V CB -0.384 31.167 31.823 -0.453 0.000 0.679 292 V HN 0.364 nan 8.190 nan 0.000 0.458 293 T N -0.768 113.827 114.554 0.068 0.000 2.720 293 T HA -0.244 4.120 4.350 0.023 0.000 0.268 293 T C 1.974 176.791 174.700 0.196 0.000 1.037 293 T CA 1.339 63.520 62.100 0.136 0.000 1.144 293 T CB -0.245 68.668 68.868 0.076 0.000 0.864 293 T HN 0.341 nan 8.240 nan 0.000 0.444 294 Q N -0.000 119.895 119.800 0.159 0.000 2.030 294 Q HA -0.116 4.238 4.340 0.023 0.000 0.204 294 Q C 2.111 178.238 176.000 0.212 0.000 0.986 294 Q CA 1.576 57.474 55.803 0.158 0.000 0.843 294 Q CB -0.567 28.247 28.738 0.127 0.000 0.904 294 Q HN 0.671 nan 8.270 nan 0.000 0.420 295 Y N -0.501 119.886 120.300 0.145 0.000 2.256 295 Y HA -0.243 4.321 4.550 0.023 0.000 0.288 295 Y C 1.977 178.013 175.900 0.227 0.000 1.155 295 Y CA 1.502 59.708 58.100 0.177 0.000 1.203 295 Y CB -0.222 38.370 38.460 0.220 0.000 0.980 295 Y HN 0.270 nan 8.280 nan 0.000 0.530 296 W N 0.383 121.757 121.300 0.122 0.000 2.576 296 W HA -0.085 4.590 4.660 0.024 0.000 0.275 296 W C 1.756 178.278 176.519 0.005 0.000 1.241 296 W CA 2.010 59.391 57.345 0.061 0.000 1.328 296 W CB -0.071 29.484 29.460 0.157 0.000 1.092 296 W HN 0.265 nan 8.180 nan 0.000 0.586 297 T N -2.509 112.157 114.554 0.188 0.000 3.018 297 T HA 0.116 4.480 4.350 0.023 0.000 0.246 297 T C 0.352 175.067 174.700 0.024 0.000 1.026 297 T CA 0.213 62.378 62.100 0.108 0.000 1.081 297 T CB 0.371 69.343 68.868 0.173 0.000 0.970 297 T HN -0.207 nan 8.240 nan 0.000 0.475 298 E N 0.946 121.161 120.200 0.026 0.000 2.277 298 E HA 0.619 4.983 4.350 0.023 0.000 0.266 298 E C 0.263 176.850 176.600 -0.022 0.000 0.901 298 E CA -0.434 55.970 56.400 0.006 0.000 0.782 298 E CB 1.921 31.642 29.700 0.035 0.000 1.228 298 E HN 0.575 nan 8.360 nan 0.000 0.424 299 G N 1.984 110.766 108.800 -0.030 0.000 2.566 299 G HA2 -0.159 3.815 3.960 0.023 0.000 0.599 299 G HA3 -0.159 3.815 3.960 0.023 0.000 0.599 299 G C -2.350 172.510 174.900 -0.067 0.000 1.292 299 G CA -0.544 44.536 45.100 -0.033 0.000 0.922 299 G HN 0.379 nan 8.290 nan 0.000 0.514 300 P HA 0.023 nan 4.420 nan 0.000 0.215 300 P C 2.311 179.546 177.300 -0.109 0.000 1.157 300 P CA 3.037 66.100 63.100 -0.062 0.000 0.868 300 P CB -0.106 31.576 31.700 -0.030 0.000 0.788 301 A N 0.049 122.779 122.820 -0.150 0.000 1.902 301 A HA -0.127 4.206 4.320 0.023 0.000 0.217 301 A C 2.352 179.735 177.584 -0.336 0.000 1.181 301 A CA 2.251 54.136 52.037 -0.253 0.000 0.623 301 A CB -1.638 17.119 19.000 -0.405 0.000 0.818 301 A HN 0.199 nan 8.150 nan 0.000 0.443 302 A N -0.379 122.234 122.820 -0.346 0.000 1.930 302 A HA -0.146 4.187 4.320 0.023 0.000 0.217 302 A C 1.924 179.354 177.584 -0.256 0.000 1.175 302 A CA 1.639 53.467 52.037 -0.348 0.000 0.627 302 A CB -0.463 18.377 19.000 -0.267 0.000 0.815 302 A HN 0.637 nan 8.150 nan 0.000 0.443 303 E N -0.850 119.243 120.200 -0.178 0.000 2.107 303 E HA -0.116 4.248 4.350 0.023 0.000 0.191 303 E C 1.869 178.392 176.600 -0.129 0.000 0.982 303 E CA 0.890 57.210 56.400 -0.132 0.000 0.809 303 E CB -0.173 29.472 29.700 -0.091 0.000 0.756 303 E HN 0.481 nan 8.360 nan 0.000 0.459 304 L N 0.893 122.035 121.223 -0.134 0.000 2.131 304 L HA -0.088 4.266 4.340 0.023 0.000 0.210 304 L C 2.105 178.893 176.870 -0.137 0.000 1.092 304 L CA 1.780 56.550 54.840 -0.117 0.000 0.759 304 L CB -0.498 41.500 42.059 -0.102 0.000 0.903 304 L HN 0.021 nan 8.230 nan 0.000 0.435 305 A N -1.008 121.695 122.820 -0.195 0.000 1.898 305 A HA -0.218 4.116 4.320 0.023 0.000 0.216 305 A C 2.337 179.802 177.584 -0.199 0.000 1.181 305 A CA 1.586 53.489 52.037 -0.224 0.000 0.620 305 A CB -0.595 18.192 19.000 -0.354 0.000 0.819 305 A HN 0.577 nan 8.150 nan 0.000 0.442 306 E N -0.432 119.651 120.200 -0.195 0.000 2.152 306 E HA -0.167 4.196 4.350 0.023 0.000 0.192 306 E C 2.049 178.577 176.600 -0.120 0.000 0.983 306 E CA 0.899 57.202 56.400 -0.162 0.000 0.818 306 E CB -0.075 29.537 29.700 -0.148 0.000 0.758 306 E HN 0.745 nan 8.360 nan 0.000 0.467 307 Q N -0.382 119.357 119.800 -0.102 0.000 2.311 307 Q HA -0.012 4.342 4.340 0.023 0.000 0.203 307 Q C 1.923 177.892 176.000 -0.052 0.000 0.954 307 Q CA 0.516 56.275 55.803 -0.072 0.000 0.885 307 Q CB 0.179 28.878 28.738 -0.065 0.000 0.963 307 Q HN 0.125 nan 8.270 nan 0.000 0.471 308 R N -0.258 120.205 120.500 -0.061 0.000 2.240 308 R HA 0.042 4.396 4.340 0.023 0.000 0.203 308 R C 0.763 177.081 176.300 0.030 0.000 1.011 308 R CA 0.432 56.514 56.100 -0.030 0.000 1.007 308 R CB 0.351 30.618 30.300 -0.055 0.000 0.911 308 R HN 0.085 nan 8.270 nan 0.000 0.468 309 L N -0.670 120.534 121.223 -0.032 0.000 2.910 309 L HA 0.249 4.603 4.340 0.023 0.000 0.252 309 L C 1.669 178.422 176.870 -0.195 0.000 1.195 309 L CA 0.132 54.913 54.840 -0.098 0.000 1.003 309 L CB 0.925 42.873 42.059 -0.185 0.000 1.328 309 L HN 0.099 nan 8.230 nan 0.000 0.540 310 G N -0.478 108.279 108.800 -0.072 0.000 2.450 310 G HA2 -0.303 3.671 3.960 0.023 0.000 0.220 310 G HA3 -0.303 3.671 3.960 0.023 0.000 0.220 310 G C 1.507 176.352 174.900 -0.091 0.000 1.130 310 G CA 1.063 46.114 45.100 -0.083 0.000 0.760 310 G HN 0.657 nan 8.290 nan 0.000 0.557 311 H N 0.805 119.825 119.070 -0.082 0.000 2.489 311 H HA -0.089 4.481 4.556 0.023 0.000 0.293 311 H C 2.083 177.361 175.328 -0.084 0.000 1.066 311 H CA 1.795 57.799 56.048 -0.074 0.000 1.305 311 H CB -0.806 28.916 29.762 -0.068 0.000 1.386 311 H HN 0.452 nan 8.280 nan 0.000 0.551 312 T N -3.766 110.371 114.554 -0.695 0.000 3.051 312 T HA 0.275 4.639 4.350 0.023 0.000 0.255 312 T C 1.812 176.337 174.700 -0.291 0.000 1.085 312 T CA 0.809 62.601 62.100 -0.514 0.000 1.109 312 T CB -0.304 68.189 68.868 -0.626 0.000 0.921 312 T HN 0.597 nan 8.240 nan 0.000 0.488 313 G N 1.702 110.355 108.800 -0.246 0.000 2.148 313 G HA2 -0.229 3.744 3.960 0.023 0.000 0.254 313 G HA3 -0.229 3.744 3.960 0.023 0.000 0.254 313 G C 0.006 174.789 174.900 -0.196 0.000 0.981 313 G CA 0.249 45.243 45.100 -0.176 0.000 0.670 313 G HN 0.582 nan 8.290 nan 0.000 0.528 314 M N 1.471 120.939 119.600 -0.221 0.000 2.180 314 M HA 0.302 4.795 4.480 0.023 0.000 0.358 314 M C -2.004 174.217 176.300 -0.133 0.000 1.233 314 M CA -1.702 53.485 55.300 -0.188 0.000 1.114 314 M CB 1.175 33.664 32.600 -0.184 0.000 1.594 314 M HN -0.070 nan 8.290 nan 0.000 0.467 315 P HA 0.047 nan 4.420 nan 0.000 0.252 315 P C 0.867 178.179 177.300 0.020 0.000 1.727 315 P CA -0.124 62.959 63.100 -0.027 0.000 1.134 315 P CB -0.359 31.346 31.700 0.008 0.000 1.876 316 V N 1.683 121.559 119.914 -0.064 0.000 2.913 316 V HA -0.131 4.003 4.120 0.023 0.000 0.260 316 V C 2.000 178.048 176.094 -0.076 0.000 1.098 316 V CA 1.013 63.261 62.300 -0.086 0.000 1.121 316 V CB -1.126 30.574 31.823 -0.205 0.000 0.714 316 V HN 0.167 nan 8.190 nan 0.000 0.487 317 R N 0.164 120.615 120.500 -0.082 0.000 2.189 317 R HA 0.118 4.472 4.340 0.023 0.000 0.218 317 R C 2.275 178.655 176.300 0.133 0.000 1.074 317 R CA 1.164 57.237 56.100 -0.045 0.000 0.991 317 R CB -0.144 30.122 30.300 -0.057 0.000 0.883 317 R HN 0.516 nan 8.270 nan 0.000 0.457 318 R N -0.561 120.035 120.500 0.160 0.000 2.312 318 R HA 0.211 4.565 4.340 0.023 0.000 0.205 318 R C 0.103 176.585 176.300 0.303 0.000 0.904 318 R CA 0.060 56.295 56.100 0.225 0.000 1.052 318 R CB 0.436 30.863 30.300 0.211 0.000 1.014 318 R HN 0.040 nan 8.270 nan 0.000 0.503 319 M N 1.936 121.720 119.600 0.306 0.000 2.077 319 M HA 0.215 4.709 4.480 0.023 0.000 0.348 319 M C -0.597 175.920 176.300 0.360 0.000 1.252 319 M CA -0.519 54.957 55.300 0.293 0.000 1.096 319 M CB 1.490 34.123 32.600 0.056 0.000 1.568 319 M HN -0.165 nan 8.290 nan 0.000 0.456 320 V N -0.251 119.826 119.914 0.271 0.000 3.078 320 V HA 0.975 5.109 4.120 0.023 0.000 0.311 320 V C 0.532 176.674 176.094 0.079 0.000 1.138 320 V CA -0.284 62.087 62.300 0.118 0.000 1.007 320 V CB 1.392 33.318 31.823 0.172 0.000 1.045 320 V HN 1.017 nan 8.190 nan 0.000 0.432 321 G N 0.757 109.480 108.800 -0.129 0.000 2.179 321 G HA2 -0.283 3.691 3.960 0.023 0.000 0.257 321 G HA3 -0.283 3.691 3.960 0.023 0.000 0.257 321 G C 0.251 174.992 174.900 -0.264 0.000 1.010 321 G CA 0.833 45.857 45.100 -0.126 0.000 0.736 321 G HN 1.292 nan 8.290 nan 0.000 0.513 322 Q N 0.312 119.924 119.800 -0.314 0.000 2.361 322 Q HA 0.408 4.761 4.340 0.023 0.000 0.276 322 Q C 0.560 176.456 176.000 -0.172 0.000 1.022 322 Q CA 0.219 55.913 55.803 -0.181 0.000 0.898 322 Q CB 0.239 28.930 28.738 -0.078 0.000 1.246 322 Q HN 0.856 nan 8.270 nan 0.000 0.410 323 H N 1.923 120.941 119.070 -0.086 0.000 2.690 323 H HA 0.725 5.296 4.556 0.024 0.000 0.368 323 H C -1.154 174.165 175.328 -0.015 0.000 1.150 323 H CA -1.088 54.924 56.048 -0.060 0.000 1.174 323 H CB 1.460 31.152 29.762 -0.116 0.000 1.684 323 H HN 0.607 nan 8.280 nan 0.000 0.538 324 M N 1.945 121.576 119.600 0.052 0.000 2.413 324 M HA 0.431 4.925 4.480 0.023 0.000 0.287 324 M C -1.783 174.407 176.300 -0.182 0.000 1.186 324 M CA -0.240 54.964 55.300 -0.160 0.000 0.927 324 M CB 2.526 34.845 32.600 -0.469 0.000 1.715 324 M HN 0.861 nan 8.290 nan 0.000 0.478 325 T N 4.916 119.471 114.554 0.002 0.000 2.809 325 T HA 0.515 4.879 4.350 0.023 0.000 0.284 325 T C -0.627 174.177 174.700 0.174 0.000 0.992 325 T CA -0.489 61.669 62.100 0.098 0.000 0.957 325 T CB 0.916 69.940 68.868 0.260 0.000 0.942 325 T HN 0.420 nan 8.240 nan 0.000 0.439 326 I N 4.220 124.910 120.570 0.200 0.000 2.308 326 I HA 0.225 4.409 4.170 0.023 0.000 0.293 326 I C 0.443 176.880 176.117 0.533 0.000 1.078 326 I CA -1.062 60.441 61.300 0.339 0.000 1.292 326 I CB -0.621 37.559 38.000 0.299 0.000 1.423 326 I HN 0.636 nan 8.210 nan 0.000 0.493 327 F N 10.372 130.651 119.950 0.548 0.000 2.642 327 F HA 0.034 4.576 4.527 0.025 0.000 0.371 327 F C -1.164 174.906 175.800 0.449 0.000 1.120 327 F CA -0.440 57.777 58.000 0.362 0.000 1.331 327 F CB 0.583 39.644 39.000 0.101 0.000 1.044 327 F HN 0.402 nan 8.300 nan 0.000 0.594 328 P HA -0.028 nan 4.420 nan 0.000 0.217 328 P C 0.541 177.769 177.300 -0.119 0.000 1.153 328 P CA 1.689 64.207 63.100 -0.969 0.000 0.843 328 P CB 0.074 30.975 31.700 -1.332 0.000 0.794 329 T N -4.717 109.873 114.554 0.059 0.000 3.200 329 T HA 0.220 4.584 4.350 0.023 0.000 0.284 329 T C 0.156 174.965 174.700 0.182 0.000 1.009 329 T CA -0.467 61.818 62.100 0.307 0.000 0.907 329 T CB -1.486 67.523 68.868 0.236 0.000 1.120 329 T HN 0.034 nan 8.240 nan 0.000 0.534 330 C N 2.490 121.914 119.300 0.206 0.000 2.246 330 C HA 0.784 5.258 4.460 0.023 0.000 0.329 330 C C -0.125 174.947 174.990 0.137 0.000 1.221 330 C CA -0.112 59.007 59.018 0.169 0.000 1.697 330 C CB -1.036 26.931 27.740 0.379 0.000 2.312 330 C HN 0.578 nan 8.230 nan 0.000 0.509 331 S N 5.022 120.690 115.700 -0.052 0.000 2.538 331 S HA 0.907 5.390 4.470 0.023 0.000 0.288 331 S C -0.888 173.680 174.600 -0.052 0.000 1.108 331 S CA -0.378 57.749 58.200 -0.122 0.000 0.971 331 S CB 1.169 64.256 63.200 -0.189 0.000 1.041 331 S HN 0.794 nan 8.310 nan 0.000 0.483 332 F N -0.080 119.946 119.950 0.126 0.000 2.685 332 F HA 0.735 5.276 4.527 0.022 0.000 0.315 332 F C -1.632 174.304 175.800 0.227 0.000 1.126 332 F CA -1.451 56.611 58.000 0.102 0.000 0.950 332 F CB 1.022 40.029 39.000 0.011 0.000 1.360 332 F HN 0.273 nan 8.300 nan 0.000 0.469 333 L N 1.859 123.283 121.223 0.335 0.000 2.408 333 L HA 0.380 4.733 4.340 0.023 0.000 0.257 333 L C -2.131 174.741 176.870 0.002 0.000 1.053 333 L CA -1.613 53.283 54.840 0.094 0.000 0.922 333 L CB 1.361 43.425 42.059 0.008 0.000 1.261 333 L HN 0.380 nan 8.230 nan 0.000 0.458 334 P HA -0.177 nan 4.420 nan 0.000 0.216 334 P C 1.387 178.598 177.300 -0.149 0.000 1.157 334 P CA 1.556 64.717 63.100 0.102 0.000 0.880 334 P CB 0.180 31.994 31.700 0.191 0.000 0.791 335 T N -2.016 112.202 114.554 -0.559 0.000 2.951 335 T HA -0.039 4.324 4.350 0.023 0.000 0.268 335 T C 1.258 175.622 174.700 -0.560 0.000 1.073 335 T CA 1.084 62.500 62.100 -1.139 0.000 1.134 335 T CB -0.823 67.349 68.868 -1.159 0.000 0.884 335 T HN 0.192 nan 8.240 nan 0.000 0.479 336 F N 0.683 120.572 119.950 -0.102 0.000 2.721 336 F HA 0.320 4.861 4.527 0.023 0.000 0.301 336 F C 0.898 176.856 175.800 0.265 0.000 1.096 336 F CA -0.771 57.305 58.000 0.126 0.000 1.308 336 F CB -0.119 38.940 39.000 0.099 0.000 1.086 336 F HN -0.034 nan 8.300 nan 0.000 0.587 337 N N 1.187 120.020 118.700 0.221 0.000 2.782 337 N HA -0.246 4.508 4.740 0.023 0.000 0.251 337 N C -0.514 175.049 175.510 0.088 0.000 1.101 337 N CA 0.441 53.540 53.050 0.082 0.000 0.764 337 N CB -1.783 36.630 38.487 -0.123 0.000 1.122 337 N HN 0.394 nan 8.380 nan 0.000 0.561 338 N N 0.618 119.396 118.700 0.130 0.000 2.455 338 N HA 0.431 5.185 4.740 0.023 0.000 0.280 338 N C -0.673 174.832 175.510 -0.007 0.000 1.055 338 N CA 0.012 53.106 53.050 0.073 0.000 0.961 338 N CB 0.700 39.217 38.487 0.050 0.000 1.121 338 N HN 0.076 nan 8.380 nan 0.000 0.476 339 I N 2.568 123.008 120.570 -0.217 0.000 2.647 339 I HA 0.482 4.666 4.170 0.023 0.000 0.295 339 I C -0.366 175.490 176.117 -0.435 0.000 1.078 339 I CA -0.649 60.437 61.300 -0.358 0.000 1.048 339 I CB 2.057 39.598 38.000 -0.766 0.000 1.239 339 I HN 0.504 nan 8.210 nan 0.000 0.421 340 R N 5.055 125.320 120.500 -0.392 0.000 2.668 340 R HA 0.838 5.192 4.340 0.023 0.000 0.272 340 R C -1.846 174.048 176.300 -0.677 0.000 1.019 340 R CA -0.840 54.951 56.100 -0.516 0.000 0.894 340 R CB 1.728 31.573 30.300 -0.758 0.000 1.228 340 R HN 0.470 nan 8.270 nan 0.000 0.460 341 I N 1.063 121.285 120.570 -0.581 0.000 2.441 341 I HA 0.394 4.578 4.170 0.023 0.000 0.295 341 I C -0.887 174.739 176.117 -0.818 0.000 0.994 341 I CA -0.796 60.113 61.300 -0.652 0.000 1.144 341 I CB 1.441 39.164 38.000 -0.462 0.000 1.314 341 I HN 0.516 nan 8.210 nan 0.000 0.445 342 W N 4.710 125.805 121.300 -0.342 0.000 2.283 342 W HA 0.389 5.060 4.660 0.020 0.000 0.317 342 W C -0.083 176.198 176.519 -0.396 0.000 1.042 342 W CA -0.629 56.542 57.345 -0.290 0.000 1.348 342 W CB 0.116 29.530 29.460 -0.077 0.000 1.216 342 W HN 0.330 nan 8.180 nan 0.000 0.404 343 H N 4.486 123.486 119.070 -0.116 0.000 2.723 343 H HA 0.182 4.751 4.556 0.021 0.000 0.294 343 H C -1.965 173.241 175.328 -0.203 0.000 1.079 343 H CA -2.289 53.578 56.048 -0.301 0.000 1.411 343 H CB 0.567 30.009 29.762 -0.533 0.000 1.439 343 H HN 0.102 nan 8.280 nan 0.000 0.474 344 P HA 0.123 nan 4.420 nan 0.000 0.271 344 P C 0.131 177.418 177.300 -0.021 0.000 1.216 344 P CA -0.412 62.654 63.100 -0.057 0.000 0.776 344 P CB 1.199 32.723 31.700 -0.293 0.000 0.881 345 R N 1.907 122.416 120.500 0.015 0.000 2.638 345 R HA 0.465 4.819 4.340 0.023 0.000 0.269 345 R C 0.487 176.669 176.300 -0.196 0.000 1.393 345 R CA -0.200 55.862 56.100 -0.063 0.000 1.531 345 R CB 0.393 30.665 30.300 -0.047 0.000 1.327 345 R HN 0.941 nan 8.270 nan 0.000 0.709 346 G N 2.007 110.463 108.800 -0.574 0.000 2.712 346 G HA2 -0.196 3.778 3.960 0.023 0.000 0.683 346 G HA3 -0.196 3.778 3.960 0.023 0.000 0.683 346 G C -2.020 172.351 174.900 -0.881 0.000 1.320 346 G CA -0.720 43.734 45.100 -1.075 0.000 0.847 346 G HN 0.067 nan 8.290 nan 0.000 0.553 347 P HA -0.010 nan 4.420 nan 0.000 0.226 347 P C 0.787 178.082 177.300 -0.009 0.000 1.153 347 P CA 1.159 64.193 63.100 -0.109 0.000 0.777 347 P CB 0.066 31.768 31.700 0.004 0.000 0.794 348 N N -0.297 118.375 118.700 -0.047 0.000 2.204 348 N HA 0.107 4.860 4.740 0.023 0.000 0.219 348 N C 0.077 175.606 175.510 0.031 0.000 1.151 348 N CA 0.159 53.220 53.050 0.018 0.000 0.867 348 N CB 1.328 39.824 38.487 0.015 0.000 1.043 348 N HN 0.357 nan 8.380 nan 0.000 0.516 349 E N 0.916 121.130 120.200 0.022 0.000 2.372 349 E HA 0.479 4.843 4.350 0.023 0.000 0.279 349 E C -1.490 175.159 176.600 0.083 0.000 0.946 349 E CA -0.683 55.748 56.400 0.052 0.000 0.769 349 E CB 2.018 31.733 29.700 0.025 0.000 1.230 349 E HN 0.111 nan 8.360 nan 0.000 0.442 350 I N -1.250 119.389 120.570 0.115 0.000 3.095 350 I HA 0.603 4.787 4.170 0.023 0.000 0.310 350 I C -0.945 175.254 176.117 0.135 0.000 1.196 350 I CA -0.947 60.433 61.300 0.134 0.000 0.985 350 I CB 2.304 40.412 38.000 0.179 0.000 1.250 350 I HN 0.361 nan 8.210 nan 0.000 0.446 351 E N 2.050 122.329 120.200 0.132 0.000 2.195 351 E HA 0.592 4.956 4.350 0.023 0.000 0.271 351 E C -1.366 175.307 176.600 0.122 0.000 0.923 351 E CA -1.038 55.464 56.400 0.169 0.000 0.790 351 E CB 2.985 32.871 29.700 0.310 0.000 1.155 351 E HN 0.423 nan 8.360 nan 0.000 0.402 352 V N 2.769 122.637 119.914 -0.077 0.000 2.347 352 V HA 0.242 4.376 4.120 0.023 0.000 0.280 352 V C -1.094 174.902 176.094 -0.162 0.000 1.021 352 V CA -0.798 61.298 62.300 -0.339 0.000 0.847 352 V CB 0.334 31.565 31.823 -0.987 0.000 0.990 352 V HN 0.614 nan 8.190 nan 0.000 0.444 353 W N 3.741 124.805 121.300 -0.394 0.000 2.296 353 W HA 0.778 5.448 4.660 0.017 0.000 0.316 353 W C 0.147 176.604 176.519 -0.104 0.000 1.022 353 W CA -0.892 56.358 57.345 -0.158 0.000 1.324 353 W CB 1.529 30.974 29.460 -0.025 0.000 1.227 353 W HN 0.643 nan 8.180 nan 0.000 0.409 354 A N 4.951 127.880 122.820 0.181 0.000 2.350 354 A HA 0.971 5.305 4.320 0.023 0.000 0.324 354 A C -1.247 176.558 177.584 0.369 0.000 1.118 354 A CA -0.514 51.643 52.037 0.199 0.000 0.783 354 A CB 0.995 20.146 19.000 0.251 0.000 1.236 354 A HN 0.564 nan 8.150 nan 0.000 0.457 355 F N -0.947 119.088 119.950 0.141 0.000 2.685 355 F HA 0.856 5.396 4.527 0.022 0.000 0.315 355 F C -0.403 175.481 175.800 0.140 0.000 1.126 355 F CA -0.802 57.291 58.000 0.155 0.000 0.950 355 F CB 1.437 40.559 39.000 0.204 0.000 1.360 355 F HN 0.366 nan 8.300 nan 0.000 0.469 356 T N 2.531 117.229 114.554 0.240 0.000 2.863 356 T HA 0.651 5.015 4.350 0.023 0.000 0.285 356 T C -0.635 174.116 174.700 0.086 0.000 1.009 356 T CA -0.611 61.553 62.100 0.107 0.000 0.989 356 T CB 1.623 70.587 68.868 0.161 0.000 1.004 356 T HN 0.542 nan 8.240 nan 0.000 0.455 357 L N 2.628 123.836 121.223 -0.024 0.000 2.334 357 L HA 0.910 5.263 4.340 0.023 0.000 0.270 357 L C -0.384 176.397 176.870 -0.147 0.000 1.018 357 L CA -1.241 53.546 54.840 -0.088 0.000 0.811 357 L CB 1.721 43.722 42.059 -0.096 0.000 1.271 357 L HN 0.460 nan 8.230 nan 0.000 0.443 358 V N -2.737 117.087 119.914 -0.150 0.000 3.012 358 V HA 0.427 4.561 4.120 0.023 0.000 0.307 358 V C -0.980 175.060 176.094 -0.090 0.000 1.166 358 V CA -1.154 61.041 62.300 -0.176 0.000 0.974 358 V CB 1.933 33.678 31.823 -0.130 0.000 1.040 358 V HN 0.568 nan 8.190 nan 0.000 0.428 359 D N 2.104 122.481 120.400 -0.039 0.000 2.533 359 D HA 0.247 4.901 4.640 0.023 0.000 0.236 359 D C 1.305 177.611 176.300 0.010 0.000 1.137 359 D CA 0.896 54.909 54.000 0.022 0.000 0.867 359 D CB 1.828 42.691 40.800 0.106 0.000 1.170 359 D HN 0.963 nan 8.370 nan 0.000 0.474 360 A N 3.265 126.090 122.820 0.008 0.000 1.940 360 A HA -0.214 4.120 4.320 0.023 0.000 0.219 360 A C 1.337 178.930 177.584 0.015 0.000 1.176 360 A CA 1.619 53.658 52.037 0.003 0.000 0.631 360 A CB -0.131 18.872 19.000 0.006 0.000 0.814 360 A HN 0.620 nan 8.150 nan 0.000 0.446 361 D N -0.487 119.933 120.400 0.032 0.000 2.358 361 D HA 0.425 5.079 4.640 0.023 0.000 0.224 361 D C 0.443 176.785 176.300 0.070 0.000 1.123 361 D CA 0.319 54.344 54.000 0.042 0.000 0.833 361 D CB -0.609 40.213 40.800 0.038 0.000 0.946 361 D HN 0.364 nan 8.370 nan 0.000 0.505 362 A N 1.226 124.088 122.820 0.071 0.000 2.425 362 A HA 0.460 4.793 4.320 0.023 0.000 0.249 362 A C -2.240 175.357 177.584 0.022 0.000 1.084 362 A CA -1.010 51.068 52.037 0.069 0.000 0.781 362 A CB -0.108 18.881 19.000 -0.017 0.000 1.019 362 A HN 0.069 nan 8.150 nan 0.000 0.490 363 P HA 0.198 nan 4.420 nan 0.000 0.268 363 P C 0.903 178.200 177.300 -0.004 0.000 1.205 363 P CA 0.571 63.682 63.100 0.018 0.000 0.771 363 P CB 0.759 32.480 31.700 0.036 0.000 0.858 364 A N 2.929 125.755 122.820 0.009 0.000 1.927 364 A HA -0.295 4.039 4.320 0.023 0.000 0.220 364 A C 2.126 179.716 177.584 0.011 0.000 1.185 364 A CA 2.117 54.160 52.037 0.011 0.000 0.639 364 A CB -1.322 17.687 19.000 0.015 0.000 0.820 364 A HN 0.696 nan 8.150 nan 0.000 0.451 365 E N -0.608 119.598 120.200 0.009 0.000 2.118 365 E HA -0.185 4.179 4.350 0.023 0.000 0.195 365 E C 1.754 178.353 176.600 -0.002 0.000 0.992 365 E CA 1.373 57.779 56.400 0.010 0.000 0.804 365 E CB -0.109 29.600 29.700 0.015 0.000 0.741 365 E HN 0.576 nan 8.360 nan 0.000 0.458 366 I N 0.976 121.522 120.570 -0.040 0.000 2.333 366 I HA -0.165 4.018 4.170 0.023 0.000 0.246 366 I C 2.168 178.319 176.117 0.058 0.000 1.106 366 I CA 1.085 62.334 61.300 -0.085 0.000 1.411 366 I CB -0.861 36.912 38.000 -0.378 0.000 1.082 366 I HN 0.085 nan 8.210 nan 0.000 0.420 367 K N 0.686 121.112 120.400 0.042 0.000 2.057 367 K HA -0.239 4.094 4.320 0.023 0.000 0.207 367 K C 2.036 178.707 176.600 0.119 0.000 1.049 367 K CA 1.549 57.890 56.287 0.090 0.000 0.931 367 K CB -0.094 32.426 32.500 0.034 0.000 0.714 367 K HN 0.114 nan 8.250 nan 0.000 0.440 368 E N 1.350 121.596 120.200 0.077 0.000 2.072 368 E HA -0.175 4.189 4.350 0.023 0.000 0.191 368 E C 1.777 178.434 176.600 0.095 0.000 0.985 368 E CA 1.339 57.783 56.400 0.072 0.000 0.801 368 E CB 0.072 29.798 29.700 0.044 0.000 0.750 368 E HN 0.150 nan 8.360 nan 0.000 0.452 369 E N -0.529 119.724 120.200 0.088 0.000 2.110 369 E HA -0.182 4.182 4.350 0.023 0.000 0.193 369 E C 2.030 178.705 176.600 0.124 0.000 0.988 369 E CA 0.994 57.457 56.400 0.106 0.000 0.804 369 E CB -0.401 29.288 29.700 -0.019 0.000 0.745 369 E HN 0.489 nan 8.360 nan 0.000 0.458 370 Y N 0.755 121.111 120.300 0.093 0.000 2.242 370 Y HA -0.122 4.442 4.550 0.023 0.000 0.291 370 Y C 2.729 178.709 175.900 0.132 0.000 1.137 370 Y CA 1.327 59.493 58.100 0.111 0.000 1.181 370 Y CB 0.013 38.519 38.460 0.077 0.000 0.989 370 Y HN -0.044 nan 8.280 nan 0.000 0.527 371 R N 0.452 121.101 120.500 0.249 0.000 2.062 371 R HA -0.148 4.206 4.340 0.023 0.000 0.231 371 R C 2.265 178.639 176.300 0.123 0.000 1.136 371 R CA 1.446 57.648 56.100 0.169 0.000 0.948 371 R CB -0.120 30.250 30.300 0.118 0.000 0.845 371 R HN 0.249 nan 8.270 nan 0.000 0.430 372 R N -1.005 119.545 120.500 0.084 0.000 2.073 372 R HA -0.148 4.206 4.340 0.023 0.000 0.234 372 R C 2.235 178.490 176.300 -0.075 0.000 1.134 372 R CA 2.041 58.131 56.100 -0.017 0.000 0.952 372 R CB -0.433 29.823 30.300 -0.073 0.000 0.850 372 R HN 0.426 nan 8.270 nan 0.000 0.433 373 H N -0.233 118.826 119.070 -0.018 0.000 2.428 373 H HA 0.034 4.604 4.556 0.023 0.000 0.296 373 H C 1.787 177.080 175.328 -0.059 0.000 1.062 373 H CA 1.086 57.093 56.048 -0.069 0.000 1.350 373 H CB -0.007 29.689 29.762 -0.109 0.000 1.403 373 H HN 0.229 nan 8.280 nan 0.000 0.533 374 N N 0.172 118.985 118.700 0.189 0.000 2.188 374 N HA -0.107 4.647 4.740 0.023 0.000 0.184 374 N C 1.656 177.256 175.510 0.150 0.000 1.018 374 N CA 1.114 54.322 53.050 0.263 0.000 0.858 374 N CB 0.114 38.799 38.487 0.330 0.000 0.989 374 N HN 0.323 nan 8.380 nan 0.000 0.426 375 I N 0.956 121.573 120.570 0.077 0.000 2.202 375 I HA -0.214 3.970 4.170 0.023 0.000 0.242 375 I C 2.676 178.762 176.117 -0.051 0.000 1.091 375 I CA 0.814 62.129 61.300 0.025 0.000 1.368 375 I CB -0.245 37.760 38.000 0.009 0.000 1.058 375 I HN 0.053 nan 8.210 nan 0.000 0.410 376 R N 0.936 121.376 120.500 -0.101 0.000 2.105 376 R HA -0.181 4.173 4.340 0.023 0.000 0.239 376 R C 1.754 177.947 176.300 -0.178 0.000 1.135 376 R CA 1.853 57.863 56.100 -0.149 0.000 0.967 376 R CB -0.018 30.160 30.300 -0.204 0.000 0.861 376 R HN 0.410 nan 8.270 nan 0.000 0.442 377 N N -1.280 117.240 118.700 -0.301 0.000 2.510 377 N HA 0.013 4.767 4.740 0.023 0.000 0.186 377 N C 0.087 175.255 175.510 -0.570 0.000 1.051 377 N CA 0.772 53.477 53.050 -0.576 0.000 0.877 377 N CB 0.420 38.107 38.487 -1.334 0.000 1.183 377 N HN 0.115 nan 8.380 nan 0.000 0.443 378 F N 0.518 120.537 119.950 0.115 0.000 2.814 378 F HA 0.368 4.908 4.527 0.022 0.000 0.326 378 F C 0.814 176.719 175.800 0.175 0.000 1.159 378 F CA -1.012 57.097 58.000 0.182 0.000 1.234 378 F CB -0.231 38.903 39.000 0.223 0.000 1.016 378 F HN -0.196 nan 8.300 nan 0.000 0.510 379 S N -0.233 115.535 115.700 0.114 0.000 2.758 379 S HA 0.743 5.227 4.470 0.023 0.000 0.292 379 S C 1.528 175.825 174.600 -0.504 0.000 1.131 379 S CA -0.128 58.001 58.200 -0.118 0.000 0.997 379 S CB 1.422 64.574 63.200 -0.080 0.000 1.111 379 S HN 0.098 nan 8.310 nan 0.000 0.552 380 A N 0.319 122.517 122.820 -1.037 0.000 1.978 380 A HA 0.132 4.466 4.320 0.023 0.000 0.220 380 A C 1.943 179.250 177.584 -0.462 0.000 1.170 380 A CA 1.653 53.031 52.037 -1.099 0.000 0.636 380 A CB -1.614 16.730 19.000 -1.094 0.000 0.810 380 A HN 1.179 nan 8.150 nan 0.000 0.448 381 G N -0.674 107.943 108.800 -0.304 0.000 3.042 381 G HA2 0.383 4.357 3.960 0.023 0.000 0.212 381 G HA3 0.383 4.357 3.960 0.023 0.000 0.212 381 G C 0.761 175.575 174.900 -0.142 0.000 1.166 381 G CA 0.446 45.437 45.100 -0.181 0.000 0.767 381 G HN 0.747 nan 8.290 nan 0.000 0.546 382 G N 0.220 108.938 108.800 -0.137 0.000 2.432 382 G HA2 0.287 4.260 3.960 0.023 0.000 0.239 382 G HA3 0.287 4.260 3.960 0.023 0.000 0.239 382 G C 1.289 176.139 174.900 -0.084 0.000 1.291 382 G CA 0.271 45.313 45.100 -0.097 0.000 0.863 382 G HN 0.559 nan 8.290 nan 0.000 0.560 383 V N 0.243 120.083 119.914 -0.124 0.000 2.913 383 V HA -0.009 4.125 4.120 0.023 0.000 0.260 383 V C 1.904 177.835 176.094 -0.273 0.000 1.098 383 V CA 1.284 63.462 62.300 -0.203 0.000 1.121 383 V CB -0.936 30.724 31.823 -0.272 0.000 0.714 383 V HN 0.546 nan 8.190 nan 0.000 0.487 384 F N 0.676 120.538 119.950 -0.147 0.000 2.243 384 F HA 0.227 4.767 4.527 0.022 0.000 0.287 384 F C 2.469 178.374 175.800 0.176 0.000 1.067 384 F CA 1.295 59.260 58.000 -0.059 0.000 1.304 384 F CB -0.414 38.401 39.000 -0.308 0.000 1.087 384 F HN 0.122 nan 8.300 nan 0.000 0.513 385 E N 0.784 121.187 120.200 0.338 0.000 2.049 385 E HA -0.263 4.101 4.350 0.023 0.000 0.198 385 E C 2.051 178.744 176.600 0.155 0.000 1.007 385 E CA 1.792 58.386 56.400 0.323 0.000 0.809 385 E CB -0.334 29.534 29.700 0.279 0.000 0.749 385 E HN 0.364 nan 8.360 nan 0.000 0.450 386 Q N -0.231 119.597 119.800 0.046 0.000 2.182 386 Q HA -0.248 4.106 4.340 0.023 0.000 0.213 386 Q C 1.552 177.530 176.000 -0.037 0.000 1.000 386 Q CA 1.885 57.674 55.803 -0.022 0.000 0.889 386 Q CB -0.237 28.468 28.738 -0.055 0.000 0.932 386 Q HN 0.399 nan 8.270 nan 0.000 0.415 387 D N -0.291 120.098 120.400 -0.019 0.000 2.317 387 D HA -0.070 4.584 4.640 0.023 0.000 0.211 387 D C 1.097 177.266 176.300 -0.218 0.000 0.966 387 D CA 0.585 54.522 54.000 -0.105 0.000 0.876 387 D CB -0.082 40.646 40.800 -0.120 0.000 0.927 387 D HN 0.256 nan 8.370 nan 0.000 0.519 388 D N 0.504 120.766 120.400 -0.229 0.000 2.085 388 D HA -0.070 4.584 4.640 0.023 0.000 0.199 388 D C 2.208 177.938 176.300 -0.950 0.000 0.981 388 D CA 1.152 54.737 54.000 -0.691 0.000 0.834 388 D CB -0.388 40.021 40.800 -0.653 0.000 0.992 388 D HN 0.220 nan 8.370 nan 0.000 0.457 389 G N 1.059 109.590 108.800 -0.449 0.000 2.469 389 G HA2 -0.322 3.652 3.960 0.023 0.000 0.220 389 G HA3 -0.322 3.652 3.960 0.023 0.000 0.220 389 G C 1.593 176.448 174.900 -0.075 0.000 1.136 389 G CA 1.174 46.215 45.100 -0.099 0.000 0.759 389 G HN 0.238 nan 8.290 nan 0.000 0.562 390 E N 1.013 121.138 120.200 -0.125 0.000 2.077 390 E HA -0.090 4.274 4.350 0.023 0.000 0.193 390 E C 2.208 178.734 176.600 -0.122 0.000 0.989 390 E CA 1.649 57.991 56.400 -0.095 0.000 0.800 390 E CB -0.528 29.113 29.700 -0.098 0.000 0.746 390 E HN 0.644 nan 8.360 nan 0.000 0.452 391 N N -0.928 117.640 118.700 -0.220 0.000 2.106 391 N HA -0.128 4.626 4.740 0.023 0.000 0.188 391 N C 1.353 176.796 175.510 -0.111 0.000 1.029 391 N CA 1.072 54.002 53.050 -0.200 0.000 0.848 391 N CB -0.219 38.104 38.487 -0.273 0.000 1.007 391 N HN 0.260 nan 8.380 nan 0.000 0.423 392 W N 1.179 122.369 121.300 -0.184 0.000 2.363 392 W HA 0.002 4.673 4.660 0.018 0.000 0.296 392 W C 2.087 178.465 176.519 -0.235 0.000 1.212 392 W CA 0.125 57.295 57.345 -0.291 0.000 1.260 392 W CB -1.218 28.137 29.460 -0.176 0.000 1.131 392 W HN -0.098 nan 8.180 nan 0.000 0.530 393 V N 0.688 120.657 119.914 0.093 0.000 2.332 393 V HA -0.264 3.870 4.120 0.023 0.000 0.248 393 V C 2.440 178.525 176.094 -0.015 0.000 1.055 393 V CA 1.991 64.319 62.300 0.047 0.000 1.038 393 V CB -0.557 31.297 31.823 0.052 0.000 0.651 393 V HN 0.032 nan 8.190 nan 0.000 0.450 394 E N -0.197 119.975 120.200 -0.048 0.000 2.072 394 E HA -0.098 4.266 4.350 0.023 0.000 0.190 394 E C 2.173 178.713 176.600 -0.100 0.000 0.982 394 E CA 1.126 57.487 56.400 -0.065 0.000 0.803 394 E CB -0.229 29.429 29.700 -0.069 0.000 0.755 394 E HN 0.588 nan 8.360 nan 0.000 0.453 395 I N 0.994 121.457 120.570 -0.177 0.000 2.118 395 I HA -0.332 3.852 4.170 0.023 0.000 0.241 395 I C 2.670 178.666 176.117 -0.201 0.000 1.070 395 I CA 1.364 62.498 61.300 -0.277 0.000 1.327 395 I CB -0.296 37.330 38.000 -0.623 0.000 1.034 395 I HN 0.077 nan 8.210 nan 0.000 0.405 396 Q N 1.250 120.946 119.800 -0.173 0.000 2.124 396 Q HA -0.238 4.116 4.340 0.023 0.000 0.202 396 Q C 2.008 178.007 176.000 -0.002 0.000 0.977 396 Q CA 1.718 57.498 55.803 -0.038 0.000 0.850 396 Q CB -0.129 28.613 28.738 0.007 0.000 0.901 396 Q HN 0.275 nan 8.270 nan 0.000 0.429 397 K N -0.728 119.662 120.400 -0.016 0.000 2.057 397 K HA -0.059 4.275 4.320 0.023 0.000 0.207 397 K C 1.861 178.462 176.600 0.001 0.000 1.049 397 K CA 1.840 58.127 56.287 -0.000 0.000 0.931 397 K CB -1.004 31.492 32.500 -0.006 0.000 0.714 397 K HN 0.269 nan 8.250 nan 0.000 0.440 398 G N 0.604 109.394 108.800 -0.017 0.000 2.448 398 G HA2 -0.171 3.803 3.960 0.023 0.000 0.219 398 G HA3 -0.171 3.803 3.960 0.023 0.000 0.219 398 G C 1.309 176.215 174.900 0.011 0.000 1.127 398 G CA 0.873 45.967 45.100 -0.010 0.000 0.766 398 G HN 0.321 nan 8.290 nan 0.000 0.552 399 L N -0.341 120.896 121.223 0.024 0.000 2.610 399 L HA 0.145 4.499 4.340 0.023 0.000 0.232 399 L C 2.817 179.726 176.870 0.065 0.000 1.149 399 L CA -0.008 54.865 54.840 0.056 0.000 0.872 399 L CB -0.134 41.982 42.059 0.096 0.000 0.992 399 L HN 0.168 nan 8.230 nan 0.000 0.447 400 R N 0.373 120.906 120.500 0.055 0.000 2.148 400 R HA -0.007 4.347 4.340 0.023 0.000 0.227 400 R C 1.258 177.603 176.300 0.075 0.000 1.103 400 R CA 0.615 56.752 56.100 0.062 0.000 0.983 400 R CB -0.262 30.066 30.300 0.048 0.000 0.874 400 R HN 0.309 nan 8.270 nan 0.000 0.451 401 G N -0.799 108.041 108.800 0.067 0.000 2.483 401 G HA2 -0.072 3.902 3.960 0.023 0.000 0.248 401 G HA3 -0.072 3.902 3.960 0.023 0.000 0.248 401 G C -0.056 174.913 174.900 0.115 0.000 1.248 401 G CA -0.426 44.726 45.100 0.087 0.000 0.838 401 G HN 0.189 nan 8.290 nan 0.000 0.566 402 Y N 1.191 121.507 120.300 0.027 0.000 2.184 402 Y HA -0.030 4.533 4.550 0.021 0.000 0.290 402 Y C 2.468 178.384 175.900 0.027 0.000 1.129 402 Y CA 1.778 59.895 58.100 0.029 0.000 1.144 402 Y CB 0.206 38.680 38.460 0.023 0.000 0.995 402 Y HN 0.361 nan 8.280 nan 0.000 0.513 403 K N 0.465 120.796 120.400 -0.115 0.000 2.211 403 K HA 0.022 4.356 4.320 0.023 0.000 0.203 403 K C 2.175 178.689 176.600 -0.143 0.000 1.050 403 K CA 0.935 57.102 56.287 -0.200 0.000 0.945 403 K CB -0.618 31.865 32.500 -0.028 0.000 0.732 403 K HN 0.444 nan 8.250 nan 0.000 0.451 404 A N 1.274 124.051 122.820 -0.071 0.000 2.121 404 A HA -0.099 4.235 4.320 0.023 0.000 0.218 404 A C 1.676 179.233 177.584 -0.045 0.000 1.154 404 A CA 1.191 53.203 52.037 -0.041 0.000 0.679 404 A CB -0.072 18.924 19.000 -0.007 0.000 0.795 404 A HN 0.193 nan 8.150 nan 0.000 0.458 405 K N -0.174 120.175 120.400 -0.085 0.000 2.358 405 K HA 0.055 4.389 4.320 0.023 0.000 0.200 405 K C 1.517 178.044 176.600 -0.121 0.000 1.030 405 K CA 0.684 56.933 56.287 -0.063 0.000 1.097 405 K CB 0.350 32.841 32.500 -0.015 0.000 0.862 405 K HN 0.570 nan 8.250 nan 0.000 0.534 406 S N -0.135 115.442 115.700 -0.205 0.000 2.503 406 S HA 0.064 4.547 4.470 0.023 0.000 0.217 406 S C 0.677 175.210 174.600 -0.112 0.000 0.999 406 S CA -0.116 57.949 58.200 -0.225 0.000 0.914 406 S CB 0.185 63.167 63.200 -0.363 0.000 0.782 406 S HN 0.124 nan 8.310 nan 0.000 0.520 407 Q N 1.969 121.720 119.800 -0.082 0.000 2.365 407 Q HA 0.486 4.840 4.340 0.023 0.000 0.269 407 Q C -2.890 173.088 176.000 -0.037 0.000 1.061 407 Q CA -2.682 53.090 55.803 -0.050 0.000 0.816 407 Q CB 2.051 30.763 28.738 -0.044 0.000 1.325 407 Q HN 0.221 nan 8.270 nan 0.000 0.446 408 P HA 0.029 nan 4.420 nan 0.000 0.268 408 P C -0.715 176.566 177.300 -0.031 0.000 1.205 408 P CA 0.196 63.274 63.100 -0.036 0.000 0.771 408 P CB 0.714 32.393 31.700 -0.035 0.000 0.858 409 L N 2.497 123.699 121.223 -0.036 0.000 2.375 409 L HA 0.251 4.605 4.340 0.023 0.000 0.271 409 L C 1.150 177.998 176.870 -0.036 0.000 1.107 409 L CA -0.583 54.242 54.840 -0.024 0.000 0.806 409 L CB 0.179 42.235 42.059 -0.005 0.000 1.146 409 L HN 0.391 nan 8.230 nan 0.000 0.447 410 N N 1.450 120.140 118.700 -0.017 0.000 2.420 410 N HA 0.335 5.089 4.740 0.023 0.000 0.262 410 N C -0.325 175.176 175.510 -0.015 0.000 1.144 410 N CA 0.020 53.061 53.050 -0.015 0.000 0.952 410 N CB 0.844 39.332 38.487 0.001 0.000 1.081 410 N HN 0.690 nan 8.380 nan 0.000 0.480 411 A N 3.576 126.378 122.820 -0.030 0.000 3.129 411 A HA 0.193 4.527 4.320 0.023 0.000 0.282 411 A C 0.339 177.911 177.584 -0.020 0.000 0.948 411 A CA -0.431 51.593 52.037 -0.022 0.000 1.027 411 A CB 0.171 19.142 19.000 -0.049 0.000 1.123 411 A HN 0.822 nan 8.150 nan 0.000 0.485 412 Q N -0.267 119.520 119.800 -0.021 0.000 2.319 412 Q HA 0.288 4.642 4.340 0.023 0.000 0.209 412 Q C 0.370 176.353 176.000 -0.029 0.000 0.884 412 Q CA -0.039 55.750 55.803 -0.023 0.000 0.938 412 Q CB 0.310 29.037 28.738 -0.019 0.000 1.098 412 Q HN 0.726 nan 8.270 nan 0.000 0.517 413 M N 0.579 120.153 119.600 -0.044 0.000 2.284 413 M HA -0.036 4.458 4.480 0.023 0.000 0.351 413 M C 0.776 177.054 176.300 -0.036 0.000 1.443 413 M CA 1.213 56.474 55.300 -0.066 0.000 1.031 413 M CB 0.208 32.726 32.600 -0.136 0.000 1.893 413 M HN 0.541 nan 8.290 nan 0.000 0.456 414 G N 3.706 112.498 108.800 -0.014 0.000 2.168 414 G HA2 -0.269 3.705 3.960 0.023 0.000 0.257 414 G HA3 -0.269 3.705 3.960 0.023 0.000 0.257 414 G C -0.226 174.672 174.900 -0.004 0.000 0.997 414 G CA -0.190 44.915 45.100 0.008 0.000 0.708 414 G HN 0.633 nan 8.290 nan 0.000 0.520 415 L N 0.611 121.827 121.223 -0.011 0.000 2.562 415 L HA 0.482 4.836 4.340 0.023 0.000 0.271 415 L C 1.632 178.496 176.870 -0.010 0.000 1.167 415 L CA 2.020 56.850 54.840 -0.016 0.000 0.917 415 L CB 0.247 42.295 42.059 -0.018 0.000 1.187 415 L HN 1.438 nan 8.230 nan 0.000 0.482 416 G N 3.803 112.595 108.800 -0.012 0.000 2.162 416 G HA2 -0.321 3.652 3.960 0.023 0.000 0.260 416 G HA3 -0.321 3.652 3.960 0.023 0.000 0.260 416 G C 1.122 176.025 174.900 0.005 0.000 0.976 416 G CA 0.538 45.635 45.100 -0.006 0.000 0.655 416 G HN 0.637 nan 8.290 nan 0.000 0.533 417 R N -0.016 120.490 120.500 0.010 0.000 2.334 417 R HA 0.290 4.644 4.340 0.023 0.000 0.216 417 R C 0.456 176.780 176.300 0.040 0.000 0.905 417 R CA 0.379 56.494 56.100 0.025 0.000 1.064 417 R CB 0.437 30.754 30.300 0.029 0.000 1.046 417 R HN 0.309 nan 8.270 nan 0.000 0.508 418 S N 1.355 117.074 115.700 0.031 0.000 2.525 418 S HA 0.269 4.753 4.470 0.023 0.000 0.290 418 S C -0.384 174.251 174.600 0.058 0.000 1.152 418 S CA -0.685 57.541 58.200 0.044 0.000 1.072 418 S CB 1.594 64.802 63.200 0.014 0.000 1.027 418 S HN 0.211 nan 8.310 nan 0.000 0.500 419 Q N -0.376 119.481 119.800 0.095 0.000 2.456 419 Q HA 0.553 4.907 4.340 0.023 0.000 0.284 419 Q C -0.127 175.958 176.000 0.143 0.000 1.061 419 Q CA -0.995 54.870 55.803 0.103 0.000 0.799 419 Q CB 0.826 29.624 28.738 0.099 0.000 1.445 419 Q HN 0.514 nan 8.270 nan 0.000 0.411 420 T N -2.998 111.632 114.554 0.127 0.000 3.081 420 T HA 0.224 4.588 4.350 0.023 0.000 0.250 420 T C 0.993 175.791 174.700 0.162 0.000 1.100 420 T CA 0.402 62.592 62.100 0.150 0.000 1.038 420 T CB 0.060 68.999 68.868 0.117 0.000 0.962 420 T HN 0.730 nan 8.240 nan 0.000 0.516 421 G N 0.756 109.642 108.800 0.144 0.000 4.294 421 G HA2 0.274 4.248 3.960 0.023 0.000 0.301 421 G HA3 0.274 4.248 3.960 0.023 0.000 0.301 421 G C -0.525 174.452 174.900 0.128 0.000 1.321 421 G CA -0.593 44.577 45.100 0.117 0.000 1.190 421 G HN 0.597 nan 8.290 nan 0.000 0.600 422 H N 1.649 120.790 119.070 0.119 0.000 2.767 422 H HA 0.250 4.821 4.556 0.023 0.000 0.316 422 H C -0.736 174.626 175.328 0.056 0.000 1.059 422 H CA -1.172 54.951 56.048 0.125 0.000 1.461 422 H CB 1.949 31.854 29.762 0.238 0.000 1.475 422 H HN 0.061 nan 8.280 nan 0.000 0.531 423 P HA -0.141 nan 4.420 nan 0.000 0.220 423 P C 0.109 177.366 177.300 -0.070 0.000 1.148 423 P CA 1.158 64.204 63.100 -0.090 0.000 0.803 423 P CB 0.647 32.250 31.700 -0.163 0.000 0.782 424 D N -1.186 119.202 120.400 -0.020 0.000 2.431 424 D HA 0.102 4.756 4.640 0.023 0.000 0.235 424 D C 0.344 176.314 176.300 -0.550 0.000 0.980 424 D CA 0.576 54.310 54.000 -0.443 0.000 0.912 424 D CB -0.087 40.163 40.800 -0.916 0.000 1.056 424 D HN 0.234 nan 8.370 nan 0.000 0.494 425 F N 2.338 122.471 119.950 0.304 0.000 2.460 425 F HA 0.368 4.909 4.527 0.024 0.000 0.341 425 F C -2.145 173.785 175.800 0.216 0.000 1.130 425 F CA -2.409 55.703 58.000 0.188 0.000 0.962 425 F CB 1.976 41.171 39.000 0.326 0.000 1.171 425 F HN -0.291 nan 8.300 nan 0.000 0.436 426 P HA 0.387 nan 4.420 nan 0.000 0.274 426 P C 0.364 177.871 177.300 0.346 0.000 1.231 426 P CA 0.282 63.504 63.100 0.204 0.000 0.790 426 P CB 1.319 33.041 31.700 0.037 0.000 0.951 427 G N 1.445 110.447 108.800 0.338 0.000 2.660 427 G HA2 -0.203 3.771 3.960 0.023 0.000 0.247 427 G HA3 -0.203 3.771 3.960 0.023 0.000 0.247 427 G C -0.586 174.549 174.900 0.392 0.000 1.328 427 G CA -0.611 44.762 45.100 0.455 0.000 0.884 427 G HN 0.751 nan 8.290 nan 0.000 0.531 428 N N -0.131 118.761 118.700 0.320 0.000 2.405 428 N HA 0.469 5.222 4.740 0.023 0.000 0.260 428 N C -0.192 175.424 175.510 0.177 0.000 1.152 428 N CA 0.203 53.352 53.050 0.166 0.000 0.948 428 N CB 0.758 39.261 38.487 0.027 0.000 1.111 428 N HN 0.793 nan 8.380 nan 0.000 0.485 429 V N 1.806 121.832 119.914 0.186 0.000 2.656 429 V HA 0.856 4.990 4.120 0.023 0.000 0.307 429 V C 0.819 176.959 176.094 0.076 0.000 1.051 429 V CA -0.659 61.727 62.300 0.144 0.000 0.893 429 V CB 1.530 33.479 31.823 0.210 0.000 0.999 429 V HN 0.713 nan 8.190 nan 0.000 0.426 430 G N 1.374 110.164 108.800 -0.017 0.000 3.166 430 G HA2 0.504 4.478 3.960 0.023 0.000 0.267 430 G HA3 0.504 4.478 3.960 0.023 0.000 0.267 430 G C -1.701 173.186 174.900 -0.022 0.000 1.256 430 G CA -0.620 44.488 45.100 0.013 0.000 0.859 430 G HN 0.459 nan 8.290 nan 0.000 0.590 431 Y N -0.096 120.134 120.300 -0.116 0.000 2.326 431 Y HA 0.356 4.921 4.550 0.024 0.000 0.333 431 Y C 1.581 177.328 175.900 -0.256 0.000 1.240 431 Y CA -0.076 57.933 58.100 -0.151 0.000 1.365 431 Y CB 1.682 40.106 38.460 -0.061 0.000 1.289 431 Y HN 0.258 nan 8.280 nan 0.000 0.548 432 V N 5.620 124.915 119.914 -1.032 0.000 2.469 432 V HA -0.257 3.877 4.120 0.023 0.000 0.251 432 V C -0.070 175.508 176.094 -0.860 0.000 1.064 432 V CA 1.695 63.364 62.300 -1.051 0.000 1.066 432 V CB -0.721 30.395 31.823 -1.178 0.000 0.667 432 V HN 0.675 nan 8.190 nan 0.000 0.461 433 Y N 0.822 120.627 120.300 -0.825 0.000 2.907 433 Y HA 0.727 5.291 4.550 0.023 0.000 0.332 433 Y C 0.310 176.080 175.900 -0.217 0.000 1.211 433 Y CA -0.420 57.459 58.100 -0.369 0.000 1.387 433 Y CB -0.099 38.246 38.460 -0.192 0.000 1.396 433 Y HN 0.262 nan 8.280 nan 0.000 0.519 434 A N 0.807 123.589 122.820 -0.064 0.000 2.564 434 A HA 0.800 5.134 4.320 0.023 0.000 0.288 434 A C -0.147 177.409 177.584 -0.047 0.000 1.164 434 A CA -0.862 51.146 52.037 -0.048 0.000 0.712 434 A CB 1.408 20.389 19.000 -0.033 0.000 1.303 434 A HN 0.490 nan 8.150 nan 0.000 0.418 435 E N -0.436 119.742 120.200 -0.036 0.000 2.995 435 E HA 0.096 4.460 4.350 0.023 0.000 0.203 435 E C 0.097 176.689 176.600 -0.013 0.000 0.980 435 E CA -0.084 56.312 56.400 -0.008 0.000 1.172 435 E CB 0.948 30.653 29.700 0.009 0.000 1.088 435 E HN 0.662 nan 8.360 nan 0.000 0.463 436 E N 1.347 121.522 120.200 -0.040 0.000 2.072 436 E HA -0.083 4.281 4.350 0.023 0.000 0.190 436 E C 1.905 178.454 176.600 -0.085 0.000 0.982 436 E CA 1.486 57.849 56.400 -0.061 0.000 0.803 436 E CB 0.022 29.679 29.700 -0.072 0.000 0.755 436 E HN 0.296 nan 8.360 nan 0.000 0.453 437 A N 0.680 123.443 122.820 -0.095 0.000 1.933 437 A HA -0.029 4.305 4.320 0.023 0.000 0.218 437 A C 2.373 179.915 177.584 -0.070 0.000 1.175 437 A CA 1.927 53.894 52.037 -0.116 0.000 0.628 437 A CB -0.870 18.076 19.000 -0.090 0.000 0.814 437 A HN 0.369 nan 8.150 nan 0.000 0.444 438 A N -0.149 122.665 122.820 -0.010 0.000 1.855 438 A HA -0.119 4.215 4.320 0.023 0.000 0.215 438 A C 2.210 179.864 177.584 0.116 0.000 1.191 438 A CA 1.377 53.441 52.037 0.045 0.000 0.613 438 A CB -0.522 18.564 19.000 0.143 0.000 0.829 438 A HN 0.503 nan 8.150 nan 0.000 0.442 439 R N -0.822 119.740 120.500 0.104 0.000 2.117 439 R HA -0.168 4.186 4.340 0.023 0.000 0.243 439 R C 2.291 178.629 176.300 0.062 0.000 1.143 439 R CA 1.311 57.470 56.100 0.099 0.000 0.968 439 R CB -0.661 29.648 30.300 0.014 0.000 0.863 439 R HN 0.565 nan 8.270 nan 0.000 0.444 440 G N 0.590 109.369 108.800 -0.035 0.000 2.402 440 G HA2 -0.273 3.700 3.960 0.023 0.000 0.216 440 G HA3 -0.273 3.700 3.960 0.023 0.000 0.216 440 G C 1.381 176.195 174.900 -0.144 0.000 1.162 440 G CA 0.451 45.495 45.100 -0.094 0.000 0.777 440 G HN 0.188 nan 8.290 nan 0.000 0.539 441 M N -0.719 118.772 119.600 -0.181 0.000 2.086 441 M HA -0.059 4.435 4.480 0.023 0.000 0.261 441 M C 2.374 178.533 176.300 -0.236 0.000 1.067 441 M CA 1.463 56.601 55.300 -0.270 0.000 1.116 441 M CB -0.151 32.302 32.600 -0.245 0.000 1.348 441 M HN 0.393 nan 8.290 nan 0.000 0.407 442 Y N -1.655 118.622 120.300 -0.039 0.000 2.314 442 Y HA -0.242 4.321 4.550 0.022 0.000 0.293 442 Y C 2.432 178.371 175.900 0.065 0.000 1.129 442 Y CA 1.549 59.638 58.100 -0.018 0.000 1.201 442 Y CB -0.460 37.938 38.460 -0.104 0.000 0.999 442 Y HN 0.434 nan 8.280 nan 0.000 0.541 443 H N -1.207 117.903 119.070 0.066 0.000 2.357 443 H HA -0.185 4.385 4.556 0.023 0.000 0.301 443 H C 2.125 177.395 175.328 -0.096 0.000 1.082 443 H CA 2.202 58.245 56.048 -0.010 0.000 1.342 443 H CB -0.177 29.557 29.762 -0.047 0.000 1.389 443 H HN 0.318 nan 8.280 nan 0.000 0.511 444 H N -1.270 117.592 119.070 -0.347 0.000 2.395 444 H HA -0.095 4.475 4.556 0.023 0.000 0.299 444 H C 1.985 176.998 175.328 -0.526 0.000 1.070 444 H CA 1.665 57.345 56.048 -0.613 0.000 1.356 444 H CB -0.536 28.653 29.762 -0.955 0.000 1.401 444 H HN 0.546 nan 8.280 nan 0.000 0.524 445 W N 0.576 121.558 121.300 -0.529 0.000 2.333 445 W HA -0.294 4.380 4.660 0.022 0.000 0.316 445 W C 2.380 178.745 176.519 -0.257 0.000 1.215 445 W CA 2.197 59.425 57.345 -0.195 0.000 1.278 445 W CB -0.414 29.068 29.460 0.037 0.000 1.154 445 W HN 0.224 nan 8.180 nan 0.000 0.486 446 M N 1.198 120.735 119.600 -0.104 0.000 2.080 446 M HA -0.228 4.266 4.480 0.023 0.000 0.260 446 M C 1.982 177.986 176.300 -0.493 0.000 1.068 446 M CA 2.037 57.144 55.300 -0.321 0.000 1.109 446 M CB -1.004 31.554 32.600 -0.070 0.000 1.342 446 M HN 0.142 nan 8.290 nan 0.000 0.405 447 R N -0.392 119.786 120.500 -0.536 0.000 2.070 447 R HA -0.135 4.219 4.340 0.023 0.000 0.233 447 R C 2.332 178.310 176.300 -0.537 0.000 1.137 447 R CA 1.977 57.766 56.100 -0.518 0.000 0.945 447 R CB -0.477 29.502 30.300 -0.536 0.000 0.845 447 R HN 0.477 nan 8.270 nan 0.000 0.430 448 M N -0.164 119.024 119.600 -0.687 0.000 2.202 448 M HA -0.193 4.301 4.480 0.023 0.000 0.262 448 M C 2.201 178.175 176.300 -0.543 0.000 1.063 448 M CA 1.471 56.402 55.300 -0.615 0.000 1.097 448 M CB -0.150 32.114 32.600 -0.560 0.000 1.382 448 M HN 0.172 nan 8.290 nan 0.000 0.413 449 M N -0.723 118.485 119.600 -0.653 0.000 2.288 449 M HA -0.051 4.443 4.480 0.023 0.000 0.266 449 M C 2.228 178.264 176.300 -0.439 0.000 1.072 449 M CA 1.465 56.381 55.300 -0.640 0.000 1.132 449 M CB -0.751 31.230 32.600 -1.032 0.000 1.386 449 M HN 0.322 nan 8.290 nan 0.000 0.432 450 S N -1.266 114.200 115.700 -0.390 0.000 2.511 450 S HA 0.144 4.627 4.470 0.023 0.000 0.214 450 S C 0.424 174.895 174.600 -0.214 0.000 0.997 450 S CA -0.309 57.737 58.200 -0.258 0.000 0.908 450 S CB 0.071 63.140 63.200 -0.219 0.000 0.803 450 S HN 0.414 nan 8.310 nan 0.000 0.504 451 E N 2.805 122.849 120.200 -0.259 0.000 2.101 451 E HA 0.268 4.632 4.350 0.023 0.000 0.260 451 E C -2.011 174.440 176.600 -0.249 0.000 0.897 451 E CA -2.408 53.861 56.400 -0.219 0.000 0.744 451 E CB 1.630 31.203 29.700 -0.211 0.000 1.140 451 E HN 0.209 nan 8.360 nan 0.000 0.419 452 P HA -0.127 nan 4.420 nan 0.000 0.220 452 P C 0.448 177.635 177.300 -0.189 0.000 1.148 452 P CA 0.782 63.779 63.100 -0.173 0.000 0.803 452 P CB 0.482 32.119 31.700 -0.105 0.000 0.782 453 S N -1.792 113.814 115.700 -0.158 0.000 2.501 453 S HA 0.304 4.787 4.470 0.023 0.000 0.301 453 S C 0.258 174.806 174.600 -0.086 0.000 1.096 453 S CA -0.764 57.382 58.200 -0.090 0.000 1.063 453 S CB 0.397 63.593 63.200 -0.007 0.000 1.042 453 S HN -0.002 nan 8.310 nan 0.000 0.494 454 W N 3.063 124.387 121.300 0.040 0.000 2.465 454 W HA 0.010 4.683 4.660 0.023 0.000 0.268 454 W C 2.400 178.945 176.519 0.044 0.000 1.242 454 W CA 0.588 57.971 57.345 0.064 0.000 1.248 454 W CB -0.165 29.338 29.460 0.071 0.000 1.118 454 W HN 0.920 nan 8.180 nan 0.000 0.587 455 A N 0.203 123.163 122.820 0.233 0.000 1.958 455 A HA -0.317 4.016 4.320 0.023 0.000 0.221 455 A C 1.946 179.599 177.584 0.115 0.000 1.178 455 A CA 2.866 54.987 52.037 0.140 0.000 0.642 455 A CB -1.233 17.819 19.000 0.088 0.000 0.816 455 A HN 0.349 nan 8.150 nan 0.000 0.453 456 T N -4.058 110.556 114.554 0.101 0.000 3.023 456 T HA 0.259 4.623 4.350 0.023 0.000 0.249 456 T C 1.753 176.535 174.700 0.137 0.000 1.050 456 T CA 0.689 62.840 62.100 0.084 0.000 1.088 456 T CB -0.197 68.690 68.868 0.033 0.000 0.946 456 T HN 0.214 nan 8.240 nan 0.000 0.480 457 L N 1.112 122.438 121.223 0.172 0.000 2.240 457 L HA 0.242 4.596 4.340 0.023 0.000 0.211 457 L C 1.316 178.569 176.870 0.638 0.000 1.106 457 L CA 0.330 55.326 54.840 0.261 0.000 0.793 457 L CB -0.145 41.844 42.059 -0.116 0.000 0.927 457 L HN 0.383 nan 8.230 nan 0.000 0.446 458 K N 0.617 121.338 120.400 0.536 0.000 2.230 458 K HA 0.233 4.567 4.320 0.023 0.000 0.253 458 K C -2.324 174.077 176.600 -0.331 0.000 1.008 458 K CA -1.460 54.914 56.287 0.146 0.000 0.910 458 K CB -0.471 32.067 32.500 0.062 0.000 0.994 458 K HN -0.158 nan 8.250 nan 0.000 0.495 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.590 63.100 -0.849 0.000 0.800 459 P CB 0.000 31.210 31.700 -0.816 0.000 0.726