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 2c1c_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPYDNYQELE VIDEYLDYIG EKYPDVATVV NAAESFEGRP IKYIKISTTE DATA SEQUENCE DNKPVIFIDG GIHAREWISP PSVTWAIHKL EDVXXXXXTE NDLLEKFDWI DATA SEQUENCE LLPVVNPDGY KYTFTNERFW RKTRSTNLSQ IcRGADGNRN FDFVWNSIGT DATA SEQUENCE SNSPcSDIYA GTSAFSEVET RVVRDILHEH LRMALYLTMH SFGSMILYPW DATA SEQUENCE GHDGSLSQNA LGLHTVGVAM ASVIQSNALP PYTVGNSALV GYYIAGSSED DATA SEQUENCE YAHSIGVPLS YTYELPGLSS DGFHLPPQYI EQVCRETWEG IVVGARRAGD DATA SEQUENCE LFR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.768 176.870 -0.169 0.000 1.165 7 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 7 L CB 0.000 nan 42.059 nan 0.000 0.961 8 P HA -0.189 nan 4.420 nan 0.000 0.017 8 P C -0.661 176.488 177.300 -0.252 0.000 0.503 8 P CA 1.281 64.302 63.100 -0.132 0.000 1.036 8 P CB -1.235 30.384 31.700 -0.135 0.000 1.902 9 Y N -0.066 120.172 120.300 -0.104 0.000 2.625 9 Y HA 0.075 4.625 4.550 0.001 0.000 0.285 9 Y C 1.449 177.254 175.900 -0.158 0.000 1.168 9 Y CA -0.062 57.963 58.100 -0.125 0.000 1.250 9 Y CB 0.335 38.707 38.460 -0.146 0.000 1.130 9 Y HN 0.179 nan 8.280 nan 0.000 0.526 10 D N -0.507 119.850 120.400 -0.072 0.000 2.360 10 D HA 0.064 4.705 4.640 0.001 0.000 0.210 10 D C -0.046 176.164 176.300 -0.150 0.000 1.047 10 D CA 0.557 54.499 54.000 -0.098 0.000 0.854 10 D CB 0.425 41.182 40.800 -0.072 0.000 0.936 10 D HN 0.312 nan 8.370 nan 0.000 0.514 11 N N -0.061 118.530 118.700 -0.181 0.000 2.494 11 N HA 0.151 4.892 4.740 0.001 0.000 0.270 11 N C -1.161 174.229 175.510 -0.200 0.000 1.285 11 N CA -0.525 52.414 53.050 -0.185 0.000 0.812 11 N CB 1.319 39.768 38.487 -0.064 0.000 1.557 11 N HN -0.090 nan 8.380 nan 0.000 0.487 12 Y N 1.061 121.416 120.300 0.092 0.000 2.480 12 Y HA 0.071 4.622 4.550 0.001 0.000 0.341 12 Y C 0.899 176.850 175.900 0.084 0.000 1.031 12 Y CA -0.341 57.824 58.100 0.108 0.000 1.295 12 Y CB 0.612 39.172 38.460 0.167 0.000 1.162 12 Y HN 0.110 nan 8.280 nan 0.000 0.523 13 Q N 2.897 122.782 119.800 0.142 0.000 2.306 13 Q HA 0.155 4.496 4.340 0.001 0.000 0.241 13 Q C 0.086 175.977 176.000 -0.181 0.000 0.948 13 Q CA -0.461 55.332 55.803 -0.016 0.000 0.886 13 Q CB 0.964 29.642 28.738 -0.100 0.000 1.227 13 Q HN 0.642 nan 8.270 nan 0.000 0.457 14 E N 1.031 121.006 120.200 -0.375 0.000 2.408 14 E HA -0.067 4.284 4.350 0.001 0.000 0.259 14 E C 1.122 177.532 176.600 -0.318 0.000 1.110 14 E CA -0.182 55.786 56.400 -0.720 0.000 0.929 14 E CB 0.812 30.237 29.700 -0.458 0.000 0.971 14 E HN 0.385 nan 8.360 nan 0.000 0.438 15 L N 2.632 123.707 121.223 -0.247 0.000 1.990 15 L HA -0.250 4.091 4.340 0.001 0.000 0.213 15 L C 1.742 178.582 176.870 -0.050 0.000 1.072 15 L CA 2.064 56.897 54.840 -0.012 0.000 0.755 15 L CB -0.511 41.593 42.059 0.075 0.000 0.889 15 L HN 0.463 nan 8.230 nan 0.000 0.432 16 E N -0.685 119.470 120.200 -0.074 0.000 2.160 16 E HA -0.177 4.173 4.350 0.001 0.000 0.195 16 E C 2.159 178.738 176.600 -0.035 0.000 0.991 16 E CA 1.484 57.858 56.400 -0.044 0.000 0.810 16 E CB -0.526 29.143 29.700 -0.051 0.000 0.742 16 E HN 0.452 nan 8.360 nan 0.000 0.466 17 V N 0.563 120.439 119.914 -0.064 0.000 2.323 17 V HA -0.200 3.921 4.120 0.001 0.000 0.244 17 V C 2.146 178.242 176.094 0.003 0.000 1.041 17 V CA 1.400 63.671 62.300 -0.049 0.000 1.025 17 V CB -0.397 31.368 31.823 -0.096 0.000 0.656 17 V HN 0.239 nan 8.190 nan 0.000 0.451 18 I N 0.254 120.817 120.570 -0.010 0.000 2.163 18 I HA -0.263 3.908 4.170 0.001 0.000 0.243 18 I C 2.347 178.529 176.117 0.108 0.000 1.085 18 I CA 1.804 63.131 61.300 0.046 0.000 1.347 18 I CB -0.502 37.480 38.000 -0.031 0.000 1.044 18 I HN 0.306 nan 8.210 nan 0.000 0.408 19 D N 0.555 120.986 120.400 0.051 0.000 2.104 19 D HA -0.232 4.409 4.640 0.001 0.000 0.194 19 D C 2.086 178.426 176.300 0.067 0.000 0.994 19 D CA 1.262 55.293 54.000 0.051 0.000 0.830 19 D CB -0.204 40.611 40.800 0.026 0.000 0.959 19 D HN 0.170 nan 8.370 nan 0.000 0.452 20 E N -0.941 119.300 120.200 0.070 0.000 2.268 20 E HA -0.155 4.196 4.350 0.001 0.000 0.195 20 E C 1.676 178.369 176.600 0.154 0.000 0.995 20 E CA 0.412 56.860 56.400 0.080 0.000 0.836 20 E CB -0.252 29.476 29.700 0.046 0.000 0.763 20 E HN 0.386 nan 8.360 nan 0.000 0.491 21 Y N 0.379 120.712 120.300 0.054 0.000 2.184 21 Y HA -0.077 4.473 4.550 0.001 0.000 0.290 21 Y C 1.671 177.668 175.900 0.162 0.000 1.129 21 Y CA 1.407 59.577 58.100 0.117 0.000 1.144 21 Y CB -0.286 38.215 38.460 0.068 0.000 0.995 21 Y HN 0.007 nan 8.280 nan 0.000 0.513 22 L N -0.185 120.997 121.223 -0.069 0.000 2.046 22 L HA -0.230 4.111 4.340 0.001 0.000 0.208 22 L C 1.942 178.751 176.870 -0.102 0.000 1.077 22 L CA 1.715 56.468 54.840 -0.147 0.000 0.747 22 L CB -0.747 41.299 42.059 -0.023 0.000 0.896 22 L HN 0.172 nan 8.230 nan 0.000 0.432 23 D N -0.862 119.527 120.400 -0.018 0.000 2.218 23 D HA -0.209 4.431 4.640 0.001 0.000 0.204 23 D C 1.872 178.186 176.300 0.022 0.000 0.976 23 D CA 1.118 55.118 54.000 -0.000 0.000 0.853 23 D CB -0.034 40.782 40.800 0.026 0.000 0.939 23 D HN 0.370 nan 8.370 nan 0.000 0.481 24 Y N 1.253 121.501 120.300 -0.086 0.000 2.243 24 Y HA -0.083 4.468 4.550 0.001 0.000 0.293 24 Y C 2.016 177.865 175.900 -0.085 0.000 1.124 24 Y CA 0.828 58.887 58.100 -0.067 0.000 1.159 24 Y CB -0.194 38.259 38.460 -0.011 0.000 1.008 24 Y HN -0.195 nan 8.280 nan 0.000 0.527 25 I N 0.514 120.884 120.570 -0.332 0.000 2.179 25 I HA -0.202 3.969 4.170 0.001 0.000 0.242 25 I C 2.677 178.703 176.117 -0.152 0.000 1.088 25 I CA 1.638 62.766 61.300 -0.287 0.000 1.357 25 I CB -1.970 35.836 38.000 -0.324 0.000 1.051 25 I HN 0.405 nan 8.210 nan 0.000 0.409 26 G N 0.601 109.320 108.800 -0.135 0.000 2.469 26 G HA2 -0.251 3.709 3.960 0.001 0.000 0.219 26 G HA3 -0.251 3.709 3.960 0.001 0.000 0.219 26 G C 1.587 176.431 174.900 -0.095 0.000 1.150 26 G CA 0.697 45.747 45.100 -0.085 0.000 0.763 26 G HN 0.474 nan 8.290 nan 0.000 0.561 27 E N -0.319 119.804 120.200 -0.129 0.000 2.158 27 E HA 0.021 4.372 4.350 0.001 0.000 0.191 27 E C 2.322 178.794 176.600 -0.213 0.000 0.982 27 E CA 0.626 56.948 56.400 -0.129 0.000 0.823 27 E CB 0.015 29.666 29.700 -0.082 0.000 0.766 27 E HN 0.410 nan 8.360 nan 0.000 0.468 28 K N 0.238 120.409 120.400 -0.381 0.000 2.137 28 K HA -0.043 4.277 4.320 0.001 0.000 0.202 28 K C 0.032 176.245 176.600 -0.645 0.000 1.052 28 K CA 0.807 56.727 56.287 -0.612 0.000 0.961 28 K CB 0.314 32.187 32.500 -1.045 0.000 0.741 28 K HN 0.077 nan 8.250 nan 0.000 0.452 29 Y N 0.761 120.930 120.300 -0.218 0.000 2.553 29 Y HA 0.256 4.807 4.550 0.001 0.000 0.369 29 Y C -1.984 173.846 175.900 -0.117 0.000 0.964 29 Y CA -2.116 55.892 58.100 -0.154 0.000 1.156 29 Y CB 1.160 39.520 38.460 -0.166 0.000 1.218 29 Y HN 0.143 nan 8.280 nan 0.000 0.630 30 P HA -0.120 nan 4.420 nan 0.000 0.223 30 P C 0.355 177.663 177.300 0.012 0.000 1.151 30 P CA 1.286 64.382 63.100 -0.007 0.000 0.787 30 P CB 0.572 32.253 31.700 -0.032 0.000 0.788 31 D N -0.912 119.502 120.400 0.024 0.000 2.349 31 D HA 0.010 4.651 4.640 0.001 0.000 0.224 31 D C 1.487 177.805 176.300 0.030 0.000 1.029 31 D CA 0.516 54.531 54.000 0.025 0.000 0.879 31 D CB 0.290 41.104 40.800 0.023 0.000 0.906 31 D HN 0.113 nan 8.370 nan 0.000 0.528 32 V N -1.114 118.820 119.914 0.033 0.000 3.332 32 V HA 0.374 4.494 4.120 0.001 0.000 0.263 32 V C 0.407 176.509 176.094 0.012 0.000 1.562 32 V CA 0.062 62.372 62.300 0.017 0.000 1.040 32 V CB 0.828 32.639 31.823 -0.019 0.000 0.857 32 V HN 0.097 nan 8.190 nan 0.000 0.428 33 A N -0.099 122.729 122.820 0.012 0.000 2.365 33 A HA 0.819 5.140 4.320 0.001 0.000 0.318 33 A C -0.414 177.174 177.584 0.007 0.000 1.091 33 A CA -0.272 51.767 52.037 0.002 0.000 0.763 33 A CB 1.531 20.511 19.000 -0.033 0.000 1.248 33 A HN 0.124 nan 8.150 nan 0.000 0.442 34 T N 1.547 116.110 114.554 0.016 0.000 3.031 34 T HA 0.420 4.770 4.350 0.001 0.000 0.305 34 T C -0.793 173.897 174.700 -0.017 0.000 0.985 34 T CA -0.293 61.809 62.100 0.003 0.000 1.008 34 T CB 1.175 70.057 68.868 0.022 0.000 1.005 34 T HN 0.488 nan 8.240 nan 0.000 0.444 35 V N 4.177 124.059 119.914 -0.053 0.000 2.498 35 V HA 0.569 4.689 4.120 0.001 0.000 0.279 35 V C 0.228 176.221 176.094 -0.167 0.000 1.048 35 V CA -0.477 61.764 62.300 -0.098 0.000 0.967 35 V CB 1.378 33.154 31.823 -0.078 0.000 0.988 35 V HN 0.711 nan 8.190 nan 0.000 0.473 36 V N 3.854 123.560 119.914 -0.346 0.000 2.531 36 V HA 0.573 4.694 4.120 0.001 0.000 0.301 36 V C -0.263 175.577 176.094 -0.424 0.000 1.034 36 V CA -0.737 61.318 62.300 -0.408 0.000 0.865 36 V CB 1.874 33.389 31.823 -0.513 0.000 0.995 36 V HN 0.870 nan 8.190 nan 0.000 0.424 37 N N 5.371 123.944 118.700 -0.211 0.000 2.555 37 N HA 0.561 5.301 4.740 0.001 0.000 0.244 37 N C 1.164 176.624 175.510 -0.083 0.000 1.114 37 N CA 0.422 53.401 53.050 -0.119 0.000 0.963 37 N CB 1.584 40.034 38.487 -0.061 0.000 1.276 37 N HN 0.977 nan 8.380 nan 0.000 0.510 38 A N 2.308 125.090 122.820 -0.064 0.000 1.862 38 A HA 0.085 4.406 4.320 0.001 0.000 0.214 38 A C 1.049 178.668 177.584 0.059 0.000 1.228 38 A CA 1.938 54.018 52.037 0.071 0.000 0.665 38 A CB -0.634 18.510 19.000 0.240 0.000 0.845 38 A HN 0.585 nan 8.150 nan 0.000 0.459 39 A N -2.349 120.516 122.820 0.074 0.000 2.686 39 A HA 0.676 4.996 4.320 0.001 0.000 0.263 39 A C -0.621 176.993 177.584 0.050 0.000 1.264 39 A CA -0.425 51.645 52.037 0.055 0.000 0.799 39 A CB 0.518 19.556 19.000 0.063 0.000 1.363 39 A HN 0.446 nan 8.150 nan 0.000 0.507 40 E N 0.530 120.756 120.200 0.042 0.000 2.183 40 E HA 0.477 4.828 4.350 0.001 0.000 0.271 40 E C -0.117 176.521 176.600 0.063 0.000 0.919 40 E CA -0.393 56.029 56.400 0.038 0.000 0.781 40 E CB 1.686 31.390 29.700 0.006 0.000 1.140 40 E HN 0.745 nan 8.360 nan 0.000 0.402 41 S N 2.242 117.995 115.700 0.088 0.000 2.617 41 S HA -0.001 4.469 4.470 0.001 0.000 0.255 41 S C 1.035 175.718 174.600 0.139 0.000 1.318 41 S CA -0.426 57.859 58.200 0.141 0.000 0.978 41 S CB 0.294 63.593 63.200 0.166 0.000 0.961 41 S HN 0.645 nan 8.310 nan 0.000 0.582 42 F N 1.353 121.351 119.950 0.079 0.000 2.154 42 F HA -0.100 4.427 4.527 0.001 0.000 0.301 42 F C 2.161 177.995 175.800 0.057 0.000 1.087 42 F CA 2.041 60.082 58.000 0.069 0.000 1.274 42 F CB -0.285 38.763 39.000 0.080 0.000 1.009 42 F HN 0.740 nan 8.300 nan 0.000 0.485 43 E N -0.855 119.461 120.200 0.193 0.000 2.479 43 E HA 0.191 4.542 4.350 0.001 0.000 0.193 43 E C 1.555 178.165 176.600 0.016 0.000 1.049 43 E CA 0.501 56.964 56.400 0.105 0.000 0.870 43 E CB 0.172 29.993 29.700 0.202 0.000 0.944 43 E HN 0.577 nan 8.360 nan 0.000 0.492 44 G N 1.980 110.783 108.800 0.005 0.000 2.211 44 G HA2 -0.221 3.740 3.960 0.001 0.000 0.201 44 G HA3 -0.221 3.740 3.960 0.001 0.000 0.201 44 G C 0.182 175.097 174.900 0.025 0.000 0.997 44 G CA -0.580 44.518 45.100 -0.003 0.000 0.652 44 G HN 0.081 nan 8.290 nan 0.000 0.500 45 R N 1.709 122.241 120.500 0.054 0.000 2.490 45 R HA 0.408 4.749 4.340 0.001 0.000 0.280 45 R C -2.311 174.023 176.300 0.057 0.000 1.077 45 R CA -1.256 54.879 56.100 0.059 0.000 1.065 45 R CB 0.763 31.113 30.300 0.083 0.000 1.003 45 R HN 0.191 nan 8.270 nan 0.000 0.470 46 P HA 0.115 nan 4.420 nan 0.000 0.275 46 P C -0.477 176.858 177.300 0.059 0.000 1.227 46 P CA 0.138 63.262 63.100 0.040 0.000 0.781 46 P CB 0.781 32.494 31.700 0.020 0.000 0.906 47 I N 3.414 124.026 120.570 0.070 0.000 2.354 47 I HA 0.349 4.519 4.170 0.001 0.000 0.292 47 I C 0.694 176.863 176.117 0.087 0.000 0.989 47 I CA -0.474 60.889 61.300 0.104 0.000 1.188 47 I CB 1.172 39.255 38.000 0.138 0.000 1.342 47 I HN 0.168 nan 8.210 nan 0.000 0.457 48 K N 6.145 126.605 120.400 0.099 0.000 2.435 48 K HA 0.647 4.968 4.320 0.001 0.000 0.251 48 K C -1.548 175.156 176.600 0.173 0.000 0.954 48 K CA -0.886 55.430 56.287 0.050 0.000 0.820 48 K CB 2.769 35.272 32.500 0.005 0.000 1.292 48 K HN 0.503 nan 8.250 nan 0.000 0.436 49 Y N -1.204 119.151 120.300 0.092 0.000 2.615 49 Y HA 0.752 5.303 4.550 0.001 0.000 0.341 49 Y C -1.304 174.645 175.900 0.082 0.000 1.089 49 Y CA -1.558 56.611 58.100 0.116 0.000 1.049 49 Y CB 0.928 39.487 38.460 0.166 0.000 1.296 49 Y HN 0.463 nan 8.280 nan 0.000 0.470 50 I N 1.671 122.433 120.570 0.320 0.000 2.530 50 I HA 0.517 4.688 4.170 0.001 0.000 0.297 50 I C -1.408 174.866 176.117 0.262 0.000 1.011 50 I CA -1.624 59.782 61.300 0.176 0.000 1.107 50 I CB 1.943 39.988 38.000 0.075 0.000 1.285 50 I HN 0.702 nan 8.210 nan 0.000 0.436 51 K N 8.069 128.582 120.400 0.188 0.000 2.367 51 K HA 0.544 4.864 4.320 0.001 0.000 0.263 51 K C -1.238 175.442 176.600 0.134 0.000 1.000 51 K CA -0.569 55.833 56.287 0.192 0.000 0.891 51 K CB 1.162 33.777 32.500 0.192 0.000 1.117 51 K HN 0.405 nan 8.250 nan 0.000 0.443 52 I N 2.131 122.799 120.570 0.164 0.000 2.354 52 I HA 0.304 4.475 4.170 0.001 0.000 0.292 52 I C -0.013 176.226 176.117 0.203 0.000 0.989 52 I CA -0.317 61.057 61.300 0.124 0.000 1.188 52 I CB 1.105 39.129 38.000 0.040 0.000 1.342 52 I HN 0.536 nan 8.210 nan 0.000 0.457 53 S N 3.343 119.126 115.700 0.138 0.000 2.563 53 S HA 0.313 4.784 4.470 0.001 0.000 0.279 53 S C 0.474 175.128 174.600 0.091 0.000 1.155 53 S CA -0.337 57.952 58.200 0.149 0.000 0.928 53 S CB 1.336 64.617 63.200 0.135 0.000 1.107 53 S HN 0.737 nan 8.310 nan 0.000 0.462 54 T N 1.093 115.699 114.554 0.086 0.000 3.148 54 T HA 0.189 4.540 4.350 0.001 0.000 0.253 54 T C 1.214 175.941 174.700 0.046 0.000 1.134 54 T CA 1.035 63.166 62.100 0.051 0.000 1.051 54 T CB -0.546 68.347 68.868 0.042 0.000 0.959 54 T HN 0.831 nan 8.240 nan 0.000 0.525 55 T N -0.760 113.828 114.554 0.058 0.000 1.812 55 T HA 0.512 4.863 4.350 0.001 0.000 0.173 55 T C 0.387 175.118 174.700 0.052 0.000 0.710 55 T CA 0.402 62.531 62.100 0.048 0.000 1.065 55 T CB 1.054 69.950 68.868 0.045 0.000 3.214 55 T HN 0.156 nan 8.240 nan 0.000 0.403 56 E N 0.308 120.546 120.200 0.062 0.000 4.317 56 E HA -0.166 4.184 4.350 0.001 0.000 0.160 56 E C -0.437 176.190 176.600 0.044 0.000 0.854 56 E CA 1.222 57.650 56.400 0.047 0.000 2.669 56 E CB -1.644 28.078 29.700 0.037 0.000 1.533 56 E HN 0.672 nan 8.360 nan 0.000 0.635 57 D N -0.335 120.092 120.400 0.045 0.000 2.414 57 D HA 0.188 4.829 4.640 0.001 0.000 0.251 57 D C 0.710 177.041 176.300 0.051 0.000 1.252 57 D CA 0.756 54.781 54.000 0.040 0.000 0.999 57 D CB 0.348 41.168 40.800 0.033 0.000 1.093 57 D HN 0.238 nan 8.370 nan 0.000 0.515 58 N N -0.829 117.909 118.700 0.062 0.000 2.805 58 N HA -0.249 4.492 4.740 0.001 0.000 0.241 58 N C -0.757 174.801 175.510 0.079 0.000 1.007 58 N CA 1.117 54.207 53.050 0.068 0.000 0.961 58 N CB -0.849 37.662 38.487 0.040 0.000 1.121 58 N HN 0.508 nan 8.380 nan 0.000 0.600 59 K N 1.881 122.322 120.400 0.068 0.000 2.253 59 K HA 0.289 4.610 4.320 0.001 0.000 0.277 59 K C -2.112 174.542 176.600 0.089 0.000 1.053 59 K CA -1.422 54.896 56.287 0.052 0.000 0.892 59 K CB 1.461 33.978 32.500 0.028 0.000 1.102 59 K HN 0.034 nan 8.250 nan 0.000 0.469 60 P HA -0.013 nan 4.420 nan 0.000 0.271 60 P C -0.392 176.880 177.300 -0.046 0.000 1.244 60 P CA -0.347 62.748 63.100 -0.008 0.000 0.793 60 P CB 0.691 32.274 31.700 -0.195 0.000 0.984 61 V N 1.769 121.573 119.914 -0.184 0.000 2.547 61 V HA 0.317 4.438 4.120 0.001 0.000 0.299 61 V C 0.390 176.273 176.094 -0.351 0.000 1.040 61 V CA -0.685 61.493 62.300 -0.203 0.000 0.913 61 V CB 1.477 33.242 31.823 -0.097 0.000 0.992 61 V HN 0.328 nan 8.190 nan 0.000 0.449 62 I N 4.717 125.005 120.570 -0.469 0.000 2.378 62 I HA 0.432 4.603 4.170 0.001 0.000 0.291 62 I C -0.624 175.471 176.117 -0.038 0.000 0.992 62 I CA -0.214 60.788 61.300 -0.498 0.000 1.154 62 I CB 1.343 38.606 38.000 -1.228 0.000 1.315 62 I HN 0.575 nan 8.210 nan 0.000 0.448 63 F N 7.533 127.436 119.950 -0.078 0.000 2.493 63 F HA 0.661 5.189 4.527 0.001 0.000 0.329 63 F C -0.894 174.996 175.800 0.150 0.000 1.126 63 F CA -0.683 57.355 58.000 0.064 0.000 0.937 63 F CB 1.341 40.401 39.000 0.100 0.000 1.146 63 F HN 0.260 nan 8.300 nan 0.000 0.442 64 I N 5.373 125.889 120.570 -0.090 0.000 2.582 64 I HA 0.356 4.527 4.170 0.001 0.000 0.292 64 I C -1.633 174.282 176.117 -0.337 0.000 1.066 64 I CA -0.705 60.454 61.300 -0.236 0.000 1.053 64 I CB 2.223 40.236 38.000 0.022 0.000 1.241 64 I HN 0.547 nan 8.210 nan 0.000 0.421 65 D N 3.832 124.008 120.400 -0.373 0.000 2.596 65 D HA 0.804 5.445 4.640 0.001 0.000 0.234 65 D C -0.782 175.446 176.300 -0.121 0.000 1.181 65 D CA -0.600 53.284 54.000 -0.193 0.000 0.856 65 D CB 2.183 42.869 40.800 -0.191 0.000 1.498 65 D HN 0.705 nan 8.370 nan 0.000 0.446 66 G N -2.140 106.630 108.800 -0.051 0.000 2.684 66 G HA2 0.625 4.586 3.960 0.001 0.000 0.290 66 G HA3 0.625 4.586 3.960 0.001 0.000 0.290 66 G C 0.317 175.189 174.900 -0.046 0.000 1.425 66 G CA -0.349 44.703 45.100 -0.080 0.000 0.822 66 G HN 1.488 nan 8.290 nan 0.000 0.482 67 G N -0.839 107.929 108.800 -0.054 0.000 2.132 67 G HA2 -0.184 3.777 3.960 0.001 0.000 0.234 67 G HA3 -0.184 3.777 3.960 0.001 0.000 0.234 67 G C 1.156 176.106 174.900 0.083 0.000 0.989 67 G CA 0.799 45.910 45.100 0.019 0.000 0.676 67 G HN 1.407 nan 8.290 nan 0.000 0.522 68 I N 0.301 120.875 120.570 0.007 0.000 2.353 68 I HA 0.174 4.344 4.170 0.001 0.000 0.248 68 I C 1.209 177.443 176.117 0.195 0.000 1.119 68 I CA 1.001 62.349 61.300 0.078 0.000 1.417 68 I CB -0.008 37.994 38.000 0.004 0.000 1.078 68 I HN 0.431 nan 8.210 nan 0.000 0.421 69 H N -0.247 118.915 119.070 0.153 0.000 2.556 69 H HA 0.439 4.995 4.556 0.001 0.000 0.310 69 H C 1.298 176.762 175.328 0.226 0.000 1.057 69 H CA -0.187 55.962 56.048 0.168 0.000 1.264 69 H CB 1.420 31.285 29.762 0.171 0.000 1.404 69 H HN 0.275 nan 8.280 nan 0.000 0.462 70 A N 4.470 127.532 122.820 0.405 0.000 1.892 70 A HA -0.260 4.061 4.320 0.001 0.000 0.218 70 A C 2.286 180.193 177.584 0.539 0.000 1.188 70 A CA 1.829 54.177 52.037 0.517 0.000 0.631 70 A CB -0.362 18.983 19.000 0.576 0.000 0.822 70 A HN 0.874 nan 8.150 nan 0.000 0.447 71 R N 0.231 120.885 120.500 0.256 0.000 2.237 71 R HA -0.027 4.313 4.340 0.001 0.000 0.219 71 R C -0.179 176.112 176.300 -0.014 0.000 1.080 71 R CA 1.149 57.237 56.100 -0.019 0.000 0.995 71 R CB -0.448 29.702 30.300 -0.250 0.000 0.875 71 R HN 0.522 nan 8.270 nan 0.000 0.462 72 E N 1.207 121.542 120.200 0.226 0.000 1.852 72 E HA -0.023 4.328 4.350 0.001 0.000 0.276 72 E C -0.293 176.579 176.600 0.454 0.000 1.163 72 E CA -0.498 56.109 56.400 0.345 0.000 1.117 72 E CB 0.066 29.995 29.700 0.382 0.000 1.124 72 E HN 0.339 nan 8.360 nan 0.000 0.458 73 W N 1.031 122.358 121.300 0.044 0.000 2.392 73 W HA -0.119 4.542 4.660 0.001 0.000 0.279 73 W C 1.718 178.271 176.519 0.058 0.000 1.225 73 W CA 0.000 57.314 57.345 -0.052 0.000 1.233 73 W CB -0.404 28.638 29.460 -0.697 0.000 1.122 73 W HN 0.470 nan 8.180 nan 0.000 0.561 74 I N 0.032 120.801 120.570 0.332 0.000 2.676 74 I HA -0.195 3.975 4.170 0.001 0.000 0.259 74 I C 2.614 178.926 176.117 0.324 0.000 1.194 74 I CA 1.462 63.021 61.300 0.432 0.000 1.473 74 I CB -0.877 37.352 38.000 0.383 0.000 1.096 74 I HN -0.125 nan 8.210 nan 0.000 0.443 75 S N 1.170 117.035 115.700 0.274 0.000 2.354 75 S HA -0.095 4.376 4.470 0.001 0.000 0.219 75 S C -0.076 174.608 174.600 0.141 0.000 1.035 75 S CA 2.025 60.333 58.200 0.179 0.000 1.037 75 S CB -1.334 61.940 63.200 0.124 0.000 0.956 75 S HN 0.269 nan 8.310 nan 0.000 0.428 76 P HA -0.071 nan 4.420 nan 0.000 0.215 76 P C -1.411 175.974 177.300 0.142 0.000 1.157 76 P CA 2.155 65.291 63.100 0.060 0.000 0.874 76 P CB -0.944 30.698 31.700 -0.098 0.000 0.790 77 P HA -0.144 nan 4.420 nan 0.000 0.220 77 P C 1.539 179.046 177.300 0.344 0.000 1.148 77 P CA 1.793 65.079 63.100 0.311 0.000 0.803 77 P CB -0.459 31.447 31.700 0.343 0.000 0.782 78 S N -0.524 115.323 115.700 0.246 0.000 2.383 78 S HA -0.085 4.386 4.470 0.001 0.000 0.227 78 S C 2.078 176.812 174.600 0.224 0.000 1.026 78 S CA 1.210 59.537 58.200 0.211 0.000 0.981 78 S CB -1.697 61.580 63.200 0.128 0.000 0.818 78 S HN -0.020 nan 8.310 nan 0.000 0.472 79 V N 3.166 123.186 119.914 0.176 0.000 2.270 79 V HA -0.154 3.967 4.120 0.001 0.000 0.245 79 V C 3.239 179.454 176.094 0.201 0.000 1.043 79 V CA 2.162 64.557 62.300 0.159 0.000 1.014 79 V CB -1.763 30.129 31.823 0.114 0.000 0.645 79 V HN 0.863 nan 8.190 nan 0.000 0.447 80 T N -2.791 111.915 114.554 0.254 0.000 2.929 80 T HA -0.274 4.077 4.350 0.001 0.000 0.271 80 T C 1.762 176.655 174.700 0.322 0.000 1.085 80 T CA 1.269 63.571 62.100 0.337 0.000 1.125 80 T CB -0.498 68.559 68.868 0.316 0.000 0.874 80 T HN 0.698 nan 8.240 nan 0.000 0.494 81 W N 1.835 123.189 121.300 0.090 0.000 2.436 81 W HA 0.155 4.815 4.660 0.001 0.000 0.284 81 W C 2.323 178.691 176.519 -0.251 0.000 1.225 81 W CA 0.720 57.990 57.345 -0.125 0.000 1.271 81 W CB -0.308 28.994 29.460 -0.264 0.000 1.114 81 W HN 0.434 nan 8.180 nan 0.000 0.559 82 A N 0.863 123.616 122.820 -0.111 0.000 1.930 82 A HA -0.156 4.165 4.320 0.001 0.000 0.217 82 A C 1.962 179.228 177.584 -0.530 0.000 1.175 82 A CA 1.595 53.404 52.037 -0.380 0.000 0.627 82 A CB -0.948 18.158 19.000 0.177 0.000 0.815 82 A HN 0.308 nan 8.150 nan 0.000 0.443 83 I N -1.172 119.271 120.570 -0.212 0.000 2.315 83 I HA -0.239 3.932 4.170 0.001 0.000 0.248 83 I C 2.544 178.489 176.117 -0.286 0.000 1.117 83 I CA 1.492 62.686 61.300 -0.176 0.000 1.404 83 I CB -0.510 37.520 38.000 0.050 0.000 1.071 83 I HN 0.578 nan 8.210 nan 0.000 0.419 84 H N 1.869 120.712 119.070 -0.379 0.000 2.357 84 H HA -0.130 4.426 4.556 0.001 0.000 0.301 84 H C 1.750 176.617 175.328 -0.769 0.000 1.082 84 H CA 1.241 56.995 56.048 -0.490 0.000 1.342 84 H CB 0.299 29.643 29.762 -0.697 0.000 1.389 84 H HN 0.049 nan 8.280 nan 0.000 0.511 85 K N 0.902 120.489 120.400 -1.355 0.000 2.365 85 K HA 0.013 4.333 4.320 0.001 0.000 0.199 85 K C 2.186 178.222 176.600 -0.940 0.000 1.045 85 K CA 0.304 55.746 56.287 -1.408 0.000 0.962 85 K CB -0.093 31.068 32.500 -2.232 0.000 0.759 85 K HN 0.390 nan 8.250 nan 0.000 0.469 86 L N 0.513 121.244 121.223 -0.820 0.000 2.592 86 L HA 0.028 4.368 4.340 0.001 0.000 0.227 86 L C 1.378 177.947 176.870 -0.502 0.000 1.127 86 L CA 0.086 54.573 54.840 -0.589 0.000 0.884 86 L CB -0.199 41.481 42.059 -0.632 0.000 1.065 86 L HN 0.169 nan 8.230 nan 0.000 0.457 87 E N 0.314 120.115 120.200 -0.665 0.000 2.628 87 E HA -0.359 3.992 4.350 0.001 0.000 0.255 87 E C 0.506 176.865 176.600 -0.402 0.000 1.118 87 E CA 2.117 58.261 56.400 -0.426 0.000 1.303 87 E CB -0.233 29.431 29.700 -0.060 0.000 1.142 87 E HN 0.334 nan 8.360 nan 0.000 0.450 88 D N -0.200 119.790 120.400 -0.683 0.000 2.412 88 D HA 0.234 4.874 4.640 0.001 0.000 0.276 88 D C -0.729 175.305 176.300 -0.443 0.000 1.196 88 D CA -0.251 53.454 54.000 -0.491 0.000 0.905 88 D CB 0.662 41.141 40.800 -0.535 0.000 1.081 88 D HN -0.169 nan 8.370 nan 0.000 0.502 96 E N 1.325 121.579 120.200 0.091 0.000 3.374 96 E HA 0.566 4.916 4.350 0.001 0.000 0.223 96 E C 1.186 177.840 176.600 0.090 0.000 1.210 96 E CA 0.352 56.818 56.400 0.109 0.000 0.987 96 E CB 0.096 29.896 29.700 0.166 0.000 1.322 96 E HN 0.451 nan 8.360 nan 0.000 0.404 97 N N 1.803 120.533 118.700 0.050 0.000 2.192 97 N HA -0.245 4.495 4.740 0.001 0.000 0.188 97 N C 1.391 176.933 175.510 0.054 0.000 1.013 97 N CA 1.980 55.051 53.050 0.035 0.000 0.863 97 N CB -0.733 37.764 38.487 0.016 0.000 0.990 97 N HN 0.479 nan 8.380 nan 0.000 0.430 98 D N -0.188 120.249 120.400 0.061 0.000 2.265 98 D HA -0.116 4.525 4.640 0.001 0.000 0.208 98 D C 1.562 177.913 176.300 0.085 0.000 0.977 98 D CA 0.768 54.795 54.000 0.045 0.000 0.871 98 D CB -0.351 40.473 40.800 0.039 0.000 0.925 98 D HN 0.401 nan 8.370 nan 0.000 0.485 99 L N 0.236 121.597 121.223 0.231 0.000 2.201 99 L HA -0.004 4.337 4.340 0.001 0.000 0.212 99 L C 2.559 179.778 176.870 0.582 0.000 1.105 99 L CA 0.979 56.142 54.840 0.538 0.000 0.775 99 L CB -0.501 41.894 42.059 0.560 0.000 0.913 99 L HN 0.096 nan 8.230 nan 0.000 0.440 100 L N -1.848 119.542 121.223 0.278 0.000 2.249 100 L HA -0.049 4.291 4.340 0.001 0.000 0.207 100 L C 2.275 179.222 176.870 0.129 0.000 1.090 100 L CA 0.428 55.405 54.840 0.228 0.000 0.802 100 L CB -0.240 41.865 42.059 0.078 0.000 0.947 100 L HN 0.265 nan 8.230 nan 0.000 0.453 101 E N 0.699 120.925 120.200 0.043 0.000 2.028 101 E HA -0.207 4.144 4.350 0.001 0.000 0.191 101 E C 2.094 178.618 176.600 -0.127 0.000 0.988 101 E CA 1.248 57.630 56.400 -0.030 0.000 0.799 101 E CB 0.117 29.791 29.700 -0.042 0.000 0.755 101 E HN 0.367 nan 8.360 nan 0.000 0.447 102 K N -0.369 119.843 120.400 -0.313 0.000 2.062 102 K HA -0.009 4.312 4.320 0.001 0.000 0.205 102 K C 0.298 176.397 176.600 -0.835 0.000 1.051 102 K CA 0.888 56.729 56.287 -0.743 0.000 0.941 102 K CB 0.114 31.813 32.500 -1.335 0.000 0.719 102 K HN -0.020 nan 8.250 nan 0.000 0.440 103 F N -0.076 119.918 119.950 0.073 0.000 2.631 103 F HA 0.392 4.919 4.527 0.001 0.000 0.328 103 F C -0.343 175.480 175.800 0.038 0.000 1.067 103 F CA -1.623 56.327 58.000 -0.083 0.000 0.969 103 F CB 0.979 39.686 39.000 -0.488 0.000 1.332 103 F HN -0.302 nan 8.300 nan 0.000 0.490 104 D N -0.284 120.193 120.400 0.129 0.000 2.252 104 D HA 0.456 5.096 4.640 0.001 0.000 0.245 104 D C -1.465 174.881 176.300 0.078 0.000 1.009 104 D CA -0.139 53.986 54.000 0.208 0.000 0.870 104 D CB 1.456 42.332 40.800 0.128 0.000 1.251 104 D HN 0.334 nan 8.370 nan 0.000 0.460 105 W N 1.054 122.404 121.300 0.083 0.000 2.950 105 W HA 0.625 5.286 4.660 0.001 0.000 0.340 105 W C -0.550 176.003 176.519 0.056 0.000 1.139 105 W CA -0.640 56.750 57.345 0.075 0.000 1.188 105 W CB 1.015 30.537 29.460 0.103 0.000 1.426 105 W HN 0.029 nan 8.180 nan 0.000 0.531 106 I N 3.286 124.045 120.570 0.315 0.000 2.478 106 I HA 0.411 4.581 4.170 0.001 0.000 0.287 106 I C -1.161 175.208 176.117 0.421 0.000 1.042 106 I CA -0.978 60.471 61.300 0.249 0.000 1.067 106 I CB 1.391 39.348 38.000 -0.072 0.000 1.233 106 I HN 0.114 nan 8.210 nan 0.000 0.431 107 L N 7.094 128.532 121.223 0.359 0.000 2.406 107 L HA 0.457 4.798 4.340 0.001 0.000 0.272 107 L C -0.885 176.173 176.870 0.314 0.000 0.980 107 L CA -0.442 54.580 54.840 0.303 0.000 0.831 107 L CB 2.003 44.200 42.059 0.230 0.000 1.253 107 L HN 0.390 nan 8.230 nan 0.000 0.406 108 L N 6.750 128.142 121.223 0.282 0.000 2.335 108 L HA 0.562 4.903 4.340 0.001 0.000 0.268 108 L C -1.946 175.020 176.870 0.161 0.000 1.037 108 L CA -1.794 53.216 54.840 0.283 0.000 0.895 108 L CB 1.002 43.270 42.059 0.348 0.000 1.266 108 L HN 0.236 nan 8.230 nan 0.000 0.439 109 P HA -0.142 nan 4.420 nan 0.000 0.215 109 P C -0.392 176.914 177.300 0.010 0.000 1.157 109 P CA 1.197 64.344 63.100 0.079 0.000 0.874 109 P CB 0.123 31.879 31.700 0.094 0.000 0.790 110 V N -0.401 119.522 119.914 0.015 0.000 2.398 110 V HA 0.101 4.222 4.120 0.001 0.000 0.282 110 V C 1.327 177.467 176.094 0.077 0.000 1.014 110 V CA -0.439 61.844 62.300 -0.028 0.000 0.838 110 V CB 1.313 33.042 31.823 -0.156 0.000 1.018 110 V HN -0.094 nan 8.190 nan 0.000 0.432 111 V N 1.848 121.830 119.914 0.113 0.000 2.453 111 V HA 0.035 4.155 4.120 0.001 0.000 0.247 111 V C 1.045 177.247 176.094 0.181 0.000 1.048 111 V CA 1.938 64.343 62.300 0.174 0.000 1.049 111 V CB -0.204 31.747 31.823 0.213 0.000 0.672 111 V HN 0.758 nan 8.190 nan 0.000 0.457 112 N N 1.910 120.721 118.700 0.184 0.000 3.105 112 N HA 0.349 5.089 4.740 0.001 0.000 0.256 112 N C -1.271 174.388 175.510 0.248 0.000 1.174 112 N CA -2.346 50.840 53.050 0.227 0.000 1.030 112 N CB 1.091 39.737 38.487 0.264 0.000 1.305 112 N HN 0.335 nan 8.380 nan 0.000 0.509 113 P HA -0.045 nan 4.420 nan 0.000 0.221 113 P C 0.134 177.590 177.300 0.260 0.000 1.150 113 P CA 0.937 64.168 63.100 0.218 0.000 0.800 113 P CB 0.597 32.387 31.700 0.150 0.000 0.787 114 D N 0.250 120.798 120.400 0.247 0.000 2.149 114 D HA -0.065 4.575 4.640 0.001 0.000 0.201 114 D C 2.342 178.810 176.300 0.279 0.000 0.972 114 D CA 1.557 55.697 54.000 0.233 0.000 0.835 114 D CB -1.034 39.897 40.800 0.218 0.000 0.966 114 D HN 0.216 nan 8.370 nan 0.000 0.476 115 G N -0.500 108.520 108.800 0.365 0.000 2.421 115 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 115 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 115 G C 1.546 176.783 174.900 0.562 0.000 1.143 115 G CA 0.245 45.655 45.100 0.517 0.000 0.784 115 G HN 0.220 nan 8.290 nan 0.000 0.541 116 Y N 1.606 122.119 120.300 0.355 0.000 2.089 116 Y HA -0.104 4.446 4.550 0.001 0.000 0.282 116 Y C 2.810 178.929 175.900 0.365 0.000 1.139 116 Y CA 2.172 60.479 58.100 0.344 0.000 1.123 116 Y CB -0.325 38.250 38.460 0.192 0.000 0.980 116 Y HN 0.151 nan 8.280 nan 0.000 0.493 117 K N -0.427 120.137 120.400 0.273 0.000 2.089 117 K HA -0.307 4.013 4.320 0.001 0.000 0.210 117 K C 2.130 178.850 176.600 0.200 0.000 1.048 117 K CA 2.101 58.463 56.287 0.125 0.000 0.926 117 K CB -1.216 31.363 32.500 0.132 0.000 0.714 117 K HN 0.529 nan 8.250 nan 0.000 0.448 118 Y N 0.949 121.308 120.300 0.099 0.000 2.403 118 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 118 Y C 1.851 177.786 175.900 0.059 0.000 1.143 118 Y CA 2.009 60.115 58.100 0.009 0.000 1.257 118 Y CB -0.322 38.041 38.460 -0.162 0.000 0.984 118 Y HN 0.347 nan 8.280 nan 0.000 0.550 119 T N -3.398 111.308 114.554 0.254 0.000 3.055 119 T HA -0.081 4.270 4.350 0.001 0.000 0.265 119 T C 1.545 176.307 174.700 0.104 0.000 1.111 119 T CA 0.790 63.010 62.100 0.199 0.000 1.118 119 T CB -0.718 68.404 68.868 0.423 0.000 0.909 119 T HN 0.285 nan 8.240 nan 0.000 0.501 120 F N 2.415 122.349 119.950 -0.027 0.000 2.220 120 F HA 0.092 4.620 4.527 0.001 0.000 0.290 120 F C 3.023 178.765 175.800 -0.097 0.000 1.080 120 F CA 1.358 59.310 58.000 -0.079 0.000 1.318 120 F CB -0.265 38.584 39.000 -0.251 0.000 1.063 120 F HN 0.277 nan 8.300 nan 0.000 0.498 121 T N -2.955 111.622 114.554 0.039 0.000 2.978 121 T HA 0.046 4.396 4.350 0.001 0.000 0.262 121 T C 1.395 175.971 174.700 -0.206 0.000 1.063 121 T CA 1.003 63.066 62.100 -0.062 0.000 1.140 121 T CB -0.160 68.681 68.868 -0.045 0.000 0.886 121 T HN 0.151 nan 8.240 nan 0.000 0.470 122 N N 0.672 119.106 118.700 -0.443 0.000 3.170 122 N HA 0.163 4.903 4.740 0.001 0.000 0.235 122 N C -0.363 174.875 175.510 -0.453 0.000 1.037 122 N CA 0.084 52.785 53.050 -0.582 0.000 1.160 122 N CB 1.039 38.850 38.487 -1.128 0.000 1.606 122 N HN 0.403 nan 8.380 nan 0.000 0.580 123 E N 1.227 121.097 120.200 -0.549 0.000 2.185 123 E HA 0.242 4.593 4.350 0.001 0.000 0.261 123 E C -0.038 176.515 176.600 -0.078 0.000 0.879 123 E CA -0.341 55.967 56.400 -0.154 0.000 0.756 123 E CB 2.811 32.563 29.700 0.087 0.000 1.152 123 E HN 0.094 nan 8.360 nan 0.000 0.416 124 R N 2.383 122.744 120.500 -0.231 0.000 2.117 124 R HA -0.135 4.206 4.340 0.001 0.000 0.243 124 R C 0.454 176.369 176.300 -0.642 0.000 1.143 124 R CA 1.815 57.588 56.100 -0.544 0.000 0.968 124 R CB -0.074 29.666 30.300 -0.935 0.000 0.863 124 R HN 0.542 nan 8.270 nan 0.000 0.444 125 F N -0.570 119.373 119.950 -0.012 0.000 2.668 125 F HA 0.211 4.739 4.527 0.001 0.000 0.297 125 F C 0.405 176.247 175.800 0.070 0.000 1.124 125 F CA -0.970 57.007 58.000 -0.039 0.000 1.353 125 F CB -0.029 38.952 39.000 -0.030 0.000 0.992 125 F HN 0.041 nan 8.300 nan 0.000 0.524 126 W N 3.784 125.164 121.300 0.132 0.000 2.190 126 W HA 0.137 4.797 4.660 0.001 0.000 0.330 126 W C 0.874 177.455 176.519 0.104 0.000 1.299 126 W CA -0.150 57.297 57.345 0.169 0.000 1.215 126 W CB 0.822 30.490 29.460 0.346 0.000 1.147 126 W HN 0.288 nan 8.180 nan 0.000 0.563 127 R N 2.447 122.712 120.500 -0.391 0.000 2.383 127 R HA 0.201 4.542 4.340 0.001 0.000 0.205 127 R C 0.411 176.564 176.300 -0.246 0.000 0.875 127 R CA -0.237 55.707 56.100 -0.261 0.000 1.039 127 R CB 0.099 30.173 30.300 -0.376 0.000 1.267 127 R HN 0.202 nan 8.270 nan 0.000 0.635 128 K N 1.628 121.636 120.400 -0.654 0.000 2.332 128 K HA 0.101 4.421 4.320 0.001 0.000 0.246 128 K C 0.353 177.021 176.600 0.112 0.000 1.066 128 K CA 0.457 56.568 56.287 -0.294 0.000 0.898 128 K CB 0.344 32.584 32.500 -0.433 0.000 1.192 128 K HN 0.175 nan 8.250 nan 0.000 0.509 129 T N -1.163 113.527 114.554 0.225 0.000 2.924 129 T HA 0.285 4.636 4.350 0.001 0.000 0.301 129 T C 0.674 175.605 174.700 0.386 0.000 1.120 129 T CA -0.716 61.570 62.100 0.310 0.000 0.940 129 T CB 0.537 69.529 68.868 0.206 0.000 1.591 129 T HN 0.336 nan 8.240 nan 0.000 0.578 130 R N 0.624 121.236 120.500 0.187 0.000 2.690 130 R HA 0.292 4.632 4.340 0.001 0.000 0.419 130 R C 0.340 176.463 176.300 -0.295 0.000 1.090 130 R CA -0.267 55.843 56.100 0.017 0.000 1.064 130 R CB 0.045 30.314 30.300 -0.052 0.000 1.391 130 R HN 0.831 nan 8.270 nan 0.000 0.586 131 S N 0.357 115.782 115.700 -0.458 0.000 2.601 131 S HA 0.469 4.940 4.470 0.001 0.000 0.271 131 S C 0.556 174.648 174.600 -0.847 0.000 1.305 131 S CA -0.240 57.170 58.200 -1.316 0.000 1.022 131 S CB 1.680 64.493 63.200 -0.644 0.000 0.940 131 S HN 0.252 nan 8.310 nan 0.000 0.525 132 T N -1.400 112.563 114.554 -0.985 0.000 2.916 132 T HA 0.595 4.945 4.350 0.001 0.000 0.292 132 T C 0.213 174.921 174.700 0.014 0.000 1.064 132 T CA -0.638 61.322 62.100 -0.234 0.000 1.011 132 T CB 1.529 70.372 68.868 -0.041 0.000 1.152 132 T HN 0.838 nan 8.240 nan 0.000 0.510 133 N N -0.229 118.514 118.700 0.073 0.000 2.121 133 N HA -0.027 4.713 4.740 0.001 0.000 0.254 133 N C 1.535 177.103 175.510 0.096 0.000 1.140 133 N CA 0.029 53.151 53.050 0.119 0.000 0.785 133 N CB -0.126 38.428 38.487 0.112 0.000 1.564 133 N HN 0.444 nan 8.380 nan 0.000 0.536 134 L N 2.716 123.940 121.223 0.003 0.000 4.539 134 L HA -0.340 4.000 4.340 0.001 0.000 0.434 134 L C 1.637 178.490 176.870 -0.028 0.000 0.967 134 L CA 2.121 56.953 54.840 -0.014 0.000 0.860 134 L CB -1.398 40.646 42.059 -0.025 0.000 1.382 134 L HN 0.561 nan 8.230 nan 0.000 1.038 135 S N -2.968 112.720 115.700 -0.020 0.000 2.561 135 S HA -0.071 4.400 4.470 0.001 0.000 0.225 135 S C 1.625 176.212 174.600 -0.021 0.000 0.977 135 S CA 0.517 58.698 58.200 -0.032 0.000 0.926 135 S CB -0.145 63.047 63.200 -0.012 0.000 0.769 135 S HN 0.642 nan 8.310 nan 0.000 0.533 136 Q N 1.038 120.836 119.800 -0.002 0.000 2.167 136 Q HA 0.145 4.486 4.340 0.001 0.000 0.202 136 Q C 1.992 177.993 176.000 0.001 0.000 0.970 136 Q CA 1.210 57.017 55.803 0.008 0.000 0.855 136 Q CB -0.264 28.485 28.738 0.018 0.000 0.911 136 Q HN 0.666 nan 8.270 nan 0.000 0.438 137 I N -0.914 119.655 120.570 -0.001 0.000 2.499 137 I HA -0.080 4.091 4.170 0.001 0.000 0.243 137 I C 0.610 176.736 176.117 0.014 0.000 1.085 137 I CA 0.172 61.476 61.300 0.006 0.000 1.422 137 I CB 0.248 38.251 38.000 0.005 0.000 1.165 137 I HN -0.069 nan 8.210 nan 0.000 0.440 138 c N 3.729 122.324 118.600 -0.007 0.000 2.227 138 c HA 0.365 4.936 4.570 0.001 0.000 0.333 138 c C 0.591 174.679 174.090 -0.003 0.000 1.145 138 c CA -0.742 55.583 56.329 -0.007 0.000 1.643 138 c CB -1.601 40.850 42.510 -0.098 0.000 2.185 138 c HN 0.261 nan 8.230 nan 0.000 0.497 139 R N 1.893 122.454 120.500 0.102 0.000 2.643 139 R HA 0.700 5.040 4.340 0.001 0.000 0.272 139 R C 0.684 177.106 176.300 0.204 0.000 0.995 139 R CA 0.203 56.353 56.100 0.083 0.000 1.032 139 R CB 1.117 31.414 30.300 -0.005 0.000 1.126 139 R HN 0.957 nan 8.270 nan 0.000 0.505 140 G N 0.026 108.884 108.800 0.098 0.000 2.796 140 G HA2 0.034 3.995 3.960 0.001 0.000 0.226 140 G HA3 0.034 3.995 3.960 0.001 0.000 0.226 140 G C -1.128 173.904 174.900 0.220 0.000 1.381 140 G CA -0.357 44.833 45.100 0.149 0.000 0.867 140 G HN 0.861 nan 8.290 nan 0.000 0.552 141 A N -0.622 122.312 122.820 0.190 0.000 2.572 141 A HA 0.661 4.982 4.320 0.001 0.000 0.295 141 A C -0.508 177.146 177.584 0.116 0.000 1.072 141 A CA 0.491 52.659 52.037 0.220 0.000 0.691 141 A CB 1.841 20.897 19.000 0.094 0.000 1.291 141 A HN 1.458 nan 8.150 nan 0.000 0.404 142 D N 1.410 121.867 120.400 0.095 0.000 2.412 142 D HA 0.280 4.921 4.640 0.001 0.000 0.257 142 D C 1.445 177.860 176.300 0.191 0.000 1.217 142 D CA 1.125 55.197 54.000 0.120 0.000 0.897 142 D CB 1.214 42.074 40.800 0.100 0.000 1.132 142 D HN 0.577 nan 8.370 nan 0.000 0.493 143 G N 3.951 112.906 108.800 0.259 0.000 2.408 143 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 143 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 143 G C 1.345 176.465 174.900 0.367 0.000 1.150 143 G CA 0.079 45.340 45.100 0.268 0.000 0.776 143 G HN 0.547 nan 8.290 nan 0.000 0.542 144 N N -0.061 118.865 118.700 0.377 0.000 2.413 144 N HA 0.066 4.807 4.740 0.001 0.000 0.207 144 N C 1.428 177.130 175.510 0.320 0.000 1.206 144 N CA 0.047 53.301 53.050 0.340 0.000 0.832 144 N CB 0.091 38.708 38.487 0.217 0.000 1.037 144 N HN 0.052 nan 8.380 nan 0.000 0.467 145 R N -1.254 119.428 120.500 0.304 0.000 2.541 145 R HA 0.207 4.548 4.340 0.001 0.000 0.332 145 R C 0.542 177.013 176.300 0.284 0.000 0.951 145 R CA -0.107 56.127 56.100 0.224 0.000 1.136 145 R CB -0.338 30.027 30.300 0.110 0.000 1.449 145 R HN 0.316 nan 8.270 nan 0.000 0.531 146 N N 0.009 118.876 118.700 0.279 0.000 2.392 146 N HA 0.070 4.810 4.740 0.001 0.000 0.177 146 N C -0.310 174.985 175.510 -0.358 0.000 1.066 146 N CA 0.052 53.153 53.050 0.084 0.000 0.895 146 N CB 0.341 38.778 38.487 -0.084 0.000 0.988 146 N HN -0.115 nan 8.380 nan 0.000 0.457 147 F N 1.428 121.184 119.950 -0.322 0.000 2.496 147 F HA 0.036 4.564 4.527 0.001 0.000 0.344 147 F C 1.106 176.666 175.800 -0.400 0.000 1.155 147 F CA -0.347 57.193 58.000 -0.767 0.000 1.302 147 F CB 0.322 39.181 39.000 -0.235 0.000 1.159 147 F HN -0.133 nan 8.300 nan 0.000 0.595 148 D N 2.496 122.686 120.400 -0.351 0.000 2.600 148 D HA 0.039 4.680 4.640 0.001 0.000 0.226 148 D C -1.286 175.369 176.300 0.591 0.000 1.119 148 D CA 0.280 54.400 54.000 0.199 0.000 1.051 148 D CB -0.943 40.084 40.800 0.379 0.000 1.106 148 D HN 0.256 nan 8.370 nan 0.000 0.491 149 F N 2.886 123.048 119.950 0.354 0.000 2.659 149 F HA 0.169 4.697 4.527 0.001 0.000 0.342 149 F C 0.659 176.535 175.800 0.127 0.000 1.168 149 F CA -1.134 57.013 58.000 0.246 0.000 1.003 149 F CB 0.817 39.988 39.000 0.286 0.000 1.267 149 F HN -0.019 nan 8.300 nan 0.000 0.463 150 V N 3.137 122.765 119.914 -0.477 0.000 4.482 150 V HA -0.322 3.798 4.120 0.001 0.000 0.232 150 V C 0.317 176.354 176.094 -0.095 0.000 0.583 150 V CA 0.843 62.915 62.300 -0.381 0.000 0.816 150 V CB -2.769 28.657 31.823 -0.662 0.000 0.795 150 V HN 0.910 nan 8.190 nan 0.000 1.066 151 W N 2.012 123.250 121.300 -0.103 0.000 2.601 151 W HA 0.049 4.710 4.660 0.001 0.000 0.333 151 W C 1.362 177.852 176.519 -0.048 0.000 1.080 151 W CA 1.561 58.878 57.345 -0.047 0.000 1.212 151 W CB -0.545 28.883 29.460 -0.054 0.000 1.127 151 W HN 0.784 nan 8.180 nan 0.000 0.558 152 N N 1.552 119.652 118.700 -1.001 0.000 2.732 152 N HA -0.372 4.368 4.740 0.001 0.000 0.250 152 N C 1.406 176.672 175.510 -0.406 0.000 1.097 152 N CA 1.029 53.517 53.050 -0.937 0.000 0.812 152 N CB -0.969 36.630 38.487 -1.480 0.000 1.148 152 N HN 0.515 nan 8.380 nan 0.000 0.572 153 S N -0.435 115.120 115.700 -0.242 0.000 2.414 153 S HA 0.170 4.640 4.470 0.001 0.000 0.227 153 S C 0.812 175.361 174.600 -0.085 0.000 1.022 153 S CA 0.650 58.770 58.200 -0.134 0.000 0.958 153 S CB 0.533 63.668 63.200 -0.107 0.000 0.797 153 S HN 0.442 nan 8.310 nan 0.000 0.493 154 I N -1.540 118.995 120.570 -0.059 0.000 2.984 154 I HA 0.500 4.671 4.170 0.001 0.000 0.303 154 I C 0.147 176.294 176.117 0.051 0.000 1.381 154 I CA 0.082 61.391 61.300 0.015 0.000 0.988 154 I CB 1.604 39.645 38.000 0.068 0.000 1.307 154 I HN 0.329 nan 8.210 nan 0.000 0.460 155 G N 3.071 111.923 108.800 0.087 0.000 2.176 155 G HA2 -0.204 3.757 3.960 0.001 0.000 0.252 155 G HA3 -0.204 3.757 3.960 0.001 0.000 0.252 155 G C -0.091 174.830 174.900 0.036 0.000 1.024 155 G CA 0.674 45.840 45.100 0.110 0.000 0.755 155 G HN 1.099 nan 8.290 nan 0.000 0.507 156 T N -3.964 110.577 114.554 -0.021 0.000 2.669 156 T HA 0.833 5.183 4.350 0.001 0.000 0.283 156 T C -0.379 174.299 174.700 -0.037 0.000 1.019 156 T CA 0.172 62.240 62.100 -0.054 0.000 1.039 156 T CB 2.249 71.022 68.868 -0.158 0.000 1.374 156 T HN 1.476 nan 8.240 nan 0.000 0.523 157 S N -1.528 114.165 115.700 -0.012 0.000 2.537 157 S HA 0.422 4.893 4.470 0.001 0.000 0.270 157 S C -0.381 174.278 174.600 0.098 0.000 1.142 157 S CA -0.788 57.427 58.200 0.024 0.000 0.870 157 S CB 1.277 64.494 63.200 0.028 0.000 1.112 157 S HN 0.759 nan 8.310 nan 0.000 0.466 158 N N 1.065 119.812 118.700 0.080 0.000 2.398 158 N HA 0.111 4.851 4.740 0.001 0.000 0.188 158 N C -0.345 175.246 175.510 0.136 0.000 1.122 158 N CA -0.032 53.107 53.050 0.148 0.000 0.866 158 N CB 0.310 38.843 38.487 0.076 0.000 0.970 158 N HN 0.351 nan 8.380 nan 0.000 0.462 159 S N 2.056 117.781 115.700 0.042 0.000 2.481 159 S HA 0.092 4.562 4.470 0.001 0.000 0.276 159 S C -1.458 172.956 174.600 -0.310 0.000 1.247 159 S CA -1.132 57.016 58.200 -0.088 0.000 1.053 159 S CB 1.258 64.421 63.200 -0.061 0.000 0.925 159 S HN 0.211 nan 8.310 nan 0.000 0.491 160 P HA 0.009 nan 4.420 nan 0.000 0.230 160 P C 0.606 177.573 177.300 -0.556 0.000 1.158 160 P CA 0.618 62.987 63.100 -1.219 0.000 0.769 160 P CB -0.008 31.209 31.700 -0.804 0.000 0.807 161 c N -0.610 117.823 118.600 -0.278 0.000 2.696 161 c HA 0.220 4.791 4.570 0.001 0.000 0.264 161 c C 1.596 175.628 174.090 -0.097 0.000 1.288 161 c CA 0.105 56.358 56.329 -0.127 0.000 1.717 161 c CB -1.348 41.124 42.510 -0.064 0.000 1.893 161 c HN 0.250 nan 8.230 nan 0.000 0.577 162 S N 0.634 116.277 115.700 -0.095 0.000 2.592 162 S HA 0.082 4.553 4.470 0.001 0.000 0.271 162 S C 0.796 175.357 174.600 -0.066 0.000 1.326 162 S CA -0.037 58.131 58.200 -0.052 0.000 1.024 162 S CB 0.455 63.651 63.200 -0.007 0.000 0.921 162 S HN 0.411 nan 8.310 nan 0.000 0.527 163 D N 1.971 122.308 120.400 -0.104 0.000 2.355 163 D HA 0.064 4.704 4.640 0.001 0.000 0.218 163 D C 1.179 177.417 176.300 -0.104 0.000 1.004 163 D CA 0.651 54.547 54.000 -0.173 0.000 0.880 163 D CB -0.034 40.639 40.800 -0.212 0.000 0.911 163 D HN 0.717 nan 8.370 nan 0.000 0.528 164 I N -2.529 118.020 120.570 -0.035 0.000 3.877 164 I HA 0.195 4.366 4.170 0.001 0.000 0.332 164 I C 0.116 176.264 176.117 0.052 0.000 1.525 164 I CA -0.831 60.469 61.300 -0.001 0.000 1.146 164 I CB -0.356 37.632 38.000 -0.019 0.000 1.137 164 I HN -0.301 nan 8.210 nan 0.000 0.424 165 Y N 2.741 123.006 120.300 -0.059 0.000 2.712 165 Y HA 0.267 4.818 4.550 0.001 0.000 0.333 165 Y C 1.342 177.247 175.900 0.009 0.000 1.225 165 Y CA -0.238 57.842 58.100 -0.034 0.000 1.499 165 Y CB 1.263 39.707 38.460 -0.026 0.000 1.288 165 Y HN 0.254 nan 8.280 nan 0.000 0.575 166 A N 4.427 126.983 122.820 -0.441 0.000 2.238 166 A HA 0.502 4.822 4.320 0.001 0.000 0.210 166 A C 1.112 178.595 177.584 -0.168 0.000 1.179 166 A CA 0.708 52.569 52.037 -0.293 0.000 0.827 166 A CB -1.050 17.624 19.000 -0.542 0.000 0.856 166 A HN 1.730 nan 8.150 nan 0.000 0.488 167 G N -1.714 106.529 108.800 -0.928 0.000 2.592 167 G HA2 -0.018 3.943 3.960 0.001 0.000 0.684 167 G HA3 -0.018 3.943 3.960 0.001 0.000 0.684 167 G C 0.588 175.356 174.900 -0.220 0.000 1.291 167 G CA 0.316 45.127 45.100 -0.481 0.000 0.891 167 G HN 0.972 nan 8.290 nan 0.000 0.544 168 T N -2.436 112.135 114.554 0.028 0.000 2.904 168 T HA 0.425 4.776 4.350 0.001 0.000 0.267 168 T C 1.308 176.028 174.700 0.035 0.000 1.059 168 T CA 2.171 64.348 62.100 0.130 0.000 1.137 168 T CB -0.324 68.615 68.868 0.119 0.000 0.879 168 T HN 2.370 nan 8.240 nan 0.000 0.467 169 S N -0.335 115.213 115.700 -0.255 0.000 2.643 169 S HA 0.718 5.189 4.470 0.001 0.000 0.270 169 S C -0.748 173.142 174.600 -1.183 0.000 1.166 169 S CA -0.845 56.860 58.200 -0.825 0.000 0.815 169 S CB 1.099 64.042 63.200 -0.428 0.000 1.139 169 S HN 0.681 nan 8.310 nan 0.000 0.472 170 A N 0.332 122.155 122.820 -1.661 0.000 2.511 170 A HA 0.573 4.894 4.320 0.001 0.000 0.242 170 A C 0.303 177.520 177.584 -0.612 0.000 1.069 170 A CA -0.028 51.200 52.037 -1.348 0.000 0.763 170 A CB -1.390 17.018 19.000 -0.987 0.000 1.001 170 A HN 1.634 nan 8.150 nan 0.000 0.498 171 F N 0.845 120.537 119.950 -0.430 0.000 3.093 171 F HA -0.305 4.223 4.527 0.001 0.000 0.287 171 F C 1.871 177.532 175.800 -0.230 0.000 0.882 171 F CA 0.803 58.601 58.000 -0.336 0.000 1.063 171 F CB -2.114 36.694 39.000 -0.321 0.000 1.097 171 F HN 0.707 nan 8.300 nan 0.000 0.604 172 S N -2.089 113.545 115.700 -0.109 0.000 2.515 172 S HA -0.035 4.436 4.470 0.001 0.000 0.231 172 S C 0.561 175.180 174.600 0.031 0.000 0.987 172 S CA 0.544 58.719 58.200 -0.042 0.000 0.936 172 S CB 0.093 63.257 63.200 -0.061 0.000 0.766 172 S HN 0.334 nan 8.310 nan 0.000 0.528 173 E N 1.378 121.595 120.200 0.029 0.000 2.174 173 E HA 0.259 4.610 4.350 0.001 0.000 0.282 173 E C 0.811 177.464 176.600 0.089 0.000 0.992 173 E CA -0.332 56.116 56.400 0.081 0.000 0.803 173 E CB 1.852 31.596 29.700 0.073 0.000 1.090 173 E HN 0.046 nan 8.360 nan 0.000 0.396 174 V N 3.495 123.481 119.914 0.120 0.000 2.490 174 V HA -0.290 3.831 4.120 0.001 0.000 0.250 174 V C 1.336 177.495 176.094 0.108 0.000 1.061 174 V CA 2.087 64.448 62.300 0.101 0.000 1.064 174 V CB -0.010 31.879 31.823 0.110 0.000 0.670 174 V HN 0.541 nan 8.190 nan 0.000 0.461 175 E N -0.180 120.101 120.200 0.135 0.000 2.077 175 E HA -0.167 4.184 4.350 0.001 0.000 0.193 175 E C 2.306 178.993 176.600 0.145 0.000 0.989 175 E CA 1.831 58.324 56.400 0.156 0.000 0.800 175 E CB -0.584 29.224 29.700 0.180 0.000 0.746 175 E HN 0.586 nan 8.360 nan 0.000 0.452 176 T N -0.487 114.116 114.554 0.082 0.000 2.904 176 T HA -0.033 4.318 4.350 0.001 0.000 0.267 176 T C 1.743 176.436 174.700 -0.012 0.000 1.059 176 T CA 0.794 62.865 62.100 -0.049 0.000 1.137 176 T CB -0.031 68.686 68.868 -0.252 0.000 0.879 176 T HN -0.006 nan 8.240 nan 0.000 0.467 177 R N 0.092 120.612 120.500 0.032 0.000 2.148 177 R HA -0.004 4.336 4.340 0.001 0.000 0.227 177 R C 2.272 178.554 176.300 -0.030 0.000 1.103 177 R CA 0.809 56.864 56.100 -0.076 0.000 0.983 177 R CB -0.214 30.054 30.300 -0.054 0.000 0.874 177 R HN 0.269 nan 8.270 nan 0.000 0.451 178 V N -0.165 119.792 119.914 0.073 0.000 2.358 178 V HA -0.195 3.925 4.120 0.001 0.000 0.246 178 V C 2.170 178.355 176.094 0.151 0.000 1.047 178 V CA 1.440 63.817 62.300 0.128 0.000 1.035 178 V CB -0.128 31.812 31.823 0.195 0.000 0.658 178 V HN 0.123 nan 8.190 nan 0.000 0.452 179 V N 0.083 120.142 119.914 0.242 0.000 2.343 179 V HA -0.254 3.867 4.120 0.001 0.000 0.247 179 V C 2.563 178.840 176.094 0.305 0.000 1.051 179 V CA 2.321 64.859 62.300 0.396 0.000 1.036 179 V CB -0.794 31.416 31.823 0.645 0.000 0.654 179 V HN 0.501 nan 8.190 nan 0.000 0.451 180 R N 0.429 121.048 120.500 0.199 0.000 2.080 180 R HA -0.217 4.124 4.340 0.001 0.000 0.236 180 R C 2.022 178.401 176.300 0.132 0.000 1.137 180 R CA 2.347 58.508 56.100 0.101 0.000 0.943 180 R CB -0.521 29.477 30.300 -0.504 0.000 0.846 180 R HN 0.499 nan 8.270 nan 0.000 0.431 181 D N 0.319 120.727 120.400 0.015 0.000 2.221 181 D HA -0.157 4.483 4.640 0.001 0.000 0.204 181 D C 1.882 178.194 176.300 0.021 0.000 0.982 181 D CA 1.117 55.129 54.000 0.020 0.000 0.857 181 D CB -0.100 40.701 40.800 0.002 0.000 0.934 181 D HN 0.412 nan 8.370 nan 0.000 0.475 182 I N 0.078 120.610 120.570 -0.064 0.000 2.277 182 I HA -0.158 4.013 4.170 0.001 0.000 0.243 182 I C 2.380 178.384 176.117 -0.188 0.000 1.094 182 I CA 0.364 61.517 61.300 -0.245 0.000 1.393 182 I CB -0.061 37.480 38.000 -0.765 0.000 1.078 182 I HN -0.050 nan 8.210 nan 0.000 0.417 183 L N 0.131 121.261 121.223 -0.155 0.000 1.990 183 L HA -0.300 4.040 4.340 0.001 0.000 0.213 183 L C 2.787 179.588 176.870 -0.115 0.000 1.072 183 L CA 1.581 56.354 54.840 -0.112 0.000 0.755 183 L CB -0.984 41.073 42.059 -0.003 0.000 0.889 183 L HN 0.376 nan 8.230 nan 0.000 0.432 184 H N -0.752 118.321 119.070 0.004 0.000 2.326 184 H HA -0.181 4.376 4.556 0.001 0.000 0.301 184 H C 2.157 177.448 175.328 -0.062 0.000 1.081 184 H CA 1.664 57.704 56.048 -0.012 0.000 1.334 184 H CB 0.054 29.809 29.762 -0.012 0.000 1.385 184 H HN 0.428 nan 8.280 nan 0.000 0.504 185 E N 0.389 120.596 120.200 0.012 0.000 2.204 185 E HA -0.164 4.186 4.350 0.001 0.000 0.195 185 E C 0.879 177.234 176.600 -0.409 0.000 0.990 185 E CA 0.890 57.179 56.400 -0.185 0.000 0.821 185 E CB 0.177 29.741 29.700 -0.227 0.000 0.750 185 E HN 0.606 nan 8.360 nan 0.000 0.477 186 H N -0.758 118.263 119.070 -0.082 0.000 2.755 186 H HA 0.043 4.600 4.556 0.001 0.000 0.273 186 H C 0.976 176.267 175.328 -0.062 0.000 1.055 186 H CA -0.223 55.777 56.048 -0.080 0.000 1.191 186 H CB 0.540 30.220 29.762 -0.137 0.000 1.536 186 H HN 0.115 nan 8.280 nan 0.000 0.529 187 L N 3.482 124.704 121.223 -0.002 0.000 4.139 187 L HA -0.160 4.181 4.340 0.001 0.000 0.275 187 L C 1.650 178.549 176.870 0.049 0.000 1.255 187 L CA 0.495 55.326 54.840 -0.015 0.000 0.877 187 L CB -0.940 41.074 42.059 -0.074 0.000 1.297 187 L HN 0.194 nan 8.230 nan 0.000 0.416 188 R N -1.237 119.368 120.500 0.174 0.000 2.525 188 R HA -0.222 4.119 4.340 0.001 0.000 0.231 188 R C 0.588 176.821 176.300 -0.111 0.000 1.264 188 R CA 0.826 57.053 56.100 0.211 0.000 1.315 188 R CB -1.297 29.106 30.300 0.172 0.000 0.748 188 R HN 0.556 nan 8.270 nan 0.000 0.515 189 M N 0.935 120.472 119.600 -0.105 0.000 2.108 189 M HA 0.239 4.719 4.480 0.001 0.000 0.347 189 M C 0.915 176.923 176.300 -0.487 0.000 1.326 189 M CA 0.068 55.228 55.300 -0.232 0.000 1.126 189 M CB 1.230 33.794 32.600 -0.060 0.000 1.606 189 M HN 0.335 nan 8.290 nan 0.000 0.462 190 A N 5.206 127.574 122.820 -0.754 0.000 2.072 190 A HA 0.264 4.585 4.320 0.001 0.000 0.216 190 A C 0.141 177.534 177.584 -0.319 0.000 1.156 190 A CA 0.522 52.091 52.037 -0.780 0.000 0.701 190 A CB 0.250 18.775 19.000 -0.792 0.000 0.816 190 A HN 0.677 nan 8.150 nan 0.000 0.458 191 L N -2.449 118.625 121.223 -0.247 0.000 2.545 191 L HA 0.584 4.925 4.340 0.001 0.000 0.258 191 L C -1.898 175.001 176.870 0.048 0.000 0.942 191 L CA -0.732 54.048 54.840 -0.098 0.000 0.855 191 L CB 1.936 43.897 42.059 -0.163 0.000 1.374 191 L HN 0.200 nan 8.230 nan 0.000 0.411 192 Y N 5.139 125.422 120.300 -0.029 0.000 2.326 192 Y HA 0.746 5.297 4.550 0.001 0.000 0.329 192 Y C -1.926 173.988 175.900 0.024 0.000 0.973 192 Y CA -1.103 56.997 58.100 -0.001 0.000 1.162 192 Y CB 1.360 39.841 38.460 0.036 0.000 1.147 192 Y HN 0.549 nan 8.280 nan 0.000 0.456 193 L N 6.273 127.209 121.223 -0.480 0.000 2.319 193 L HA 0.462 4.803 4.340 0.001 0.000 0.281 193 L C -0.179 176.307 176.870 -0.639 0.000 1.005 193 L CA -0.759 53.854 54.840 -0.378 0.000 0.828 193 L CB 2.035 44.054 42.059 -0.066 0.000 1.227 193 L HN 0.651 nan 8.230 nan 0.000 0.415 194 T N 4.918 119.146 114.554 -0.543 0.000 2.772 194 T HA 0.491 4.841 4.350 0.001 0.000 0.288 194 T C -0.060 174.672 174.700 0.053 0.000 0.994 194 T CA -0.699 61.212 62.100 -0.315 0.000 0.951 194 T CB 0.360 69.105 68.868 -0.205 0.000 0.933 194 T HN 0.282 nan 8.240 nan 0.000 0.447 195 M N 5.846 125.425 119.600 -0.035 0.000 2.180 195 M HA 0.411 4.891 4.480 0.001 0.000 0.358 195 M C 0.251 176.493 176.300 -0.097 0.000 1.233 195 M CA -0.162 55.169 55.300 0.050 0.000 1.114 195 M CB 0.365 32.964 32.600 -0.002 0.000 1.594 195 M HN 0.689 nan 8.290 nan 0.000 0.467 196 H N 0.399 119.565 119.070 0.161 0.000 3.220 196 H HA 0.731 5.288 4.556 0.001 0.000 0.299 196 H C -0.586 174.902 175.328 0.267 0.000 1.604 196 H CA -0.699 55.471 56.048 0.203 0.000 1.260 196 H CB 2.060 31.927 29.762 0.175 0.000 1.846 196 H HN 0.676 nan 8.280 nan 0.000 0.632 197 S N 0.262 116.246 115.700 0.473 0.000 2.548 197 S HA 0.559 5.030 4.470 0.001 0.000 0.278 197 S C -1.399 173.476 174.600 0.460 0.000 1.150 197 S CA -0.888 57.595 58.200 0.472 0.000 0.907 197 S CB 1.105 64.628 63.200 0.539 0.000 1.108 197 S HN 0.539 nan 8.310 nan 0.000 0.459 198 F N -0.884 119.162 119.950 0.160 0.000 2.692 198 F HA 1.019 5.547 4.527 0.001 0.000 0.320 198 F C 0.853 176.635 175.800 -0.030 0.000 1.123 198 F CA -0.503 57.521 58.000 0.040 0.000 0.961 198 F CB 1.145 40.101 39.000 -0.073 0.000 1.383 198 F HN 1.167 nan 8.300 nan 0.000 0.483 199 G N -0.848 108.028 108.800 0.126 0.000 3.272 199 G HA2 0.076 4.037 3.960 0.001 0.000 0.219 199 G HA3 0.076 4.037 3.960 0.001 0.000 0.219 199 G C -0.165 174.631 174.900 -0.174 0.000 0.952 199 G CA -0.131 44.950 45.100 -0.031 0.000 0.833 199 G HN 1.245 nan 8.290 nan 0.000 0.608 200 S N -0.247 115.288 115.700 -0.275 0.000 3.477 200 S HA -0.150 4.321 4.470 0.001 0.000 0.426 200 S C 0.042 174.169 174.600 -0.787 0.000 0.874 200 S CA 1.682 59.367 58.200 -0.858 0.000 1.341 200 S CB -1.128 61.579 63.200 -0.821 0.000 0.917 200 S HN 0.797 nan 8.310 nan 0.000 0.607 201 M N 1.681 121.060 119.600 -0.368 0.000 2.531 201 M HA 0.593 5.073 4.480 0.001 0.000 0.286 201 M C -0.741 175.546 176.300 -0.021 0.000 1.232 201 M CA -0.398 54.824 55.300 -0.130 0.000 0.877 201 M CB 2.233 34.749 32.600 -0.140 0.000 1.726 201 M HN 0.262 nan 8.290 nan 0.000 0.463 202 I N 3.745 124.248 120.570 -0.110 0.000 2.466 202 I HA 0.427 4.598 4.170 0.001 0.000 0.279 202 I C -1.262 174.728 176.117 -0.211 0.000 1.033 202 I CA -0.393 60.719 61.300 -0.314 0.000 1.123 202 I CB 0.982 38.682 38.000 -0.500 0.000 1.237 202 I HN 0.490 nan 8.210 nan 0.000 0.460 203 L N 6.853 127.982 121.223 -0.157 0.000 2.331 203 L HA 0.583 4.923 4.340 0.001 0.000 0.275 203 L C -0.895 175.938 176.870 -0.063 0.000 1.022 203 L CA -0.993 53.717 54.840 -0.216 0.000 0.812 203 L CB 1.376 43.306 42.059 -0.214 0.000 1.257 203 L HN 0.416 nan 8.230 nan 0.000 0.435 204 Y N 0.540 120.786 120.300 -0.090 0.000 2.576 204 Y HA 0.754 5.305 4.550 0.001 0.000 0.346 204 Y C -2.918 172.792 175.900 -0.318 0.000 1.018 204 Y CA -3.858 54.070 58.100 -0.287 0.000 1.050 204 Y CB 0.141 38.377 38.460 -0.374 0.000 1.280 204 Y HN 0.301 nan 8.280 nan 0.000 0.474 205 P HA -0.045 nan 4.420 nan 0.000 0.270 205 P C -1.178 175.943 177.300 -0.298 0.000 1.221 205 P CA 0.279 63.127 63.100 -0.421 0.000 0.788 205 P CB 0.456 31.445 31.700 -1.185 0.000 0.904 206 W N -0.215 121.205 121.300 0.201 0.000 2.365 206 W HA 0.430 5.090 4.660 0.001 0.000 0.316 206 W C 1.544 178.184 176.519 0.202 0.000 1.164 206 W CA -0.261 57.232 57.345 0.247 0.000 1.204 206 W CB 0.663 30.350 29.460 0.378 0.000 1.213 206 W HN 0.421 nan 8.180 nan 0.000 0.539 207 G N 1.035 110.156 108.800 0.535 0.000 2.551 207 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 207 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 207 G C 1.306 176.471 174.900 0.441 0.000 1.137 207 G CA 0.719 46.037 45.100 0.364 0.000 0.798 207 G HN 0.715 nan 8.290 nan 0.000 0.536 208 H N 0.926 120.246 119.070 0.417 0.000 2.482 208 H HA 0.033 4.590 4.556 0.001 0.000 0.286 208 H C 0.995 176.302 175.328 -0.035 0.000 1.017 208 H CA 1.475 57.658 56.048 0.225 0.000 1.322 208 H CB 0.171 30.022 29.762 0.149 0.000 1.426 208 H HN 0.489 nan 8.280 nan 0.000 0.546 209 D N -1.607 118.396 120.400 -0.662 0.000 2.525 209 D HA 0.113 4.754 4.640 0.001 0.000 0.231 209 D C 1.423 177.620 176.300 -0.171 0.000 1.216 209 D CA 0.279 53.878 54.000 -0.668 0.000 0.813 209 D CB -0.288 40.096 40.800 -0.694 0.000 1.108 209 D HN 0.417 nan 8.370 nan 0.000 0.524 210 G N 0.906 109.769 108.800 0.106 0.000 2.273 210 G HA2 -0.204 3.757 3.960 0.001 0.000 0.280 210 G HA3 -0.204 3.757 3.960 0.001 0.000 0.280 210 G C 0.225 175.218 174.900 0.155 0.000 1.047 210 G CA 0.641 45.864 45.100 0.205 0.000 0.869 210 G HN 0.937 nan 8.290 nan 0.000 0.502 211 S N -1.268 114.547 115.700 0.191 0.000 2.621 211 S HA 0.856 5.326 4.470 0.001 0.000 0.302 211 S C 0.001 174.788 174.600 0.311 0.000 1.093 211 S CA -1.188 57.140 58.200 0.213 0.000 1.017 211 S CB 2.246 65.558 63.200 0.186 0.000 1.077 211 S HN 0.512 nan 8.310 nan 0.000 0.517 212 L N 2.612 123.971 121.223 0.226 0.000 2.436 212 L HA 0.501 4.842 4.340 0.001 0.000 0.265 212 L C 1.043 178.061 176.870 0.247 0.000 1.168 212 L CA 0.210 55.149 54.840 0.165 0.000 0.815 212 L CB 0.875 42.988 42.059 0.091 0.000 1.109 212 L HN 1.004 nan 8.230 nan 0.000 0.462 213 S N 0.058 115.808 115.700 0.084 0.000 2.713 213 S HA 0.241 4.711 4.470 0.001 0.000 0.283 213 S C 0.798 175.484 174.600 0.143 0.000 1.161 213 S CA -0.565 57.785 58.200 0.251 0.000 0.999 213 S CB 1.488 64.721 63.200 0.055 0.000 1.039 213 S HN 0.401 nan 8.310 nan 0.000 0.548 214 Q N 0.456 120.348 119.800 0.154 0.000 2.248 214 Q HA -0.073 4.268 4.340 0.001 0.000 0.208 214 Q C 1.310 177.330 176.000 0.034 0.000 0.984 214 Q CA 1.864 57.714 55.803 0.078 0.000 0.875 214 Q CB -1.014 27.762 28.738 0.063 0.000 0.910 214 Q HN 0.798 nan 8.270 nan 0.000 0.433 215 N N -0.780 117.940 118.700 0.034 0.000 2.295 215 N HA 0.281 5.022 4.740 0.001 0.000 0.221 215 N C 1.038 176.470 175.510 -0.131 0.000 1.129 215 N CA 0.485 53.523 53.050 -0.019 0.000 0.836 215 N CB -0.085 38.424 38.487 0.037 0.000 1.040 215 N HN 0.342 nan 8.380 nan 0.000 0.494 216 A N 0.310 123.045 122.820 -0.143 0.000 1.903 216 A HA -0.201 4.120 4.320 0.001 0.000 0.219 216 A C 2.051 179.495 177.584 -0.234 0.000 1.191 216 A CA 1.313 53.200 52.037 -0.250 0.000 0.638 216 A CB -0.739 18.183 19.000 -0.130 0.000 0.823 216 A HN 0.410 nan 8.150 nan 0.000 0.451 217 L N -0.123 121.028 121.223 -0.119 0.000 1.989 217 L HA -0.087 4.254 4.340 0.001 0.000 0.211 217 L C 2.469 179.301 176.870 -0.063 0.000 1.071 217 L CA 2.589 57.388 54.840 -0.070 0.000 0.749 217 L CB -1.008 41.028 42.059 -0.038 0.000 0.890 217 L HN 0.318 nan 8.230 nan 0.000 0.431 218 G N -0.678 108.075 108.800 -0.078 0.000 2.418 218 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 218 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 218 G C 1.603 176.450 174.900 -0.088 0.000 1.158 218 G CA 1.022 46.087 45.100 -0.058 0.000 0.771 218 G HN 0.423 nan 8.290 nan 0.000 0.545 219 L N -0.472 120.609 121.223 -0.237 0.000 1.970 219 L HA -0.159 4.182 4.340 0.001 0.000 0.212 219 L C 2.674 179.416 176.870 -0.213 0.000 1.071 219 L CA 1.572 56.181 54.840 -0.385 0.000 0.751 219 L CB -0.544 40.965 42.059 -0.915 0.000 0.889 219 L HN 0.297 nan 8.230 nan 0.000 0.432 220 H N -0.697 118.113 119.070 -0.433 0.000 2.546 220 H HA -0.078 4.479 4.556 0.001 0.000 0.277 220 H C 1.865 177.199 175.328 0.010 0.000 1.004 220 H CA 1.485 57.488 56.048 -0.075 0.000 1.231 220 H CB 0.365 30.109 29.762 -0.030 0.000 1.382 220 H HN 0.286 nan 8.280 nan 0.000 0.580 221 T N -0.422 114.162 114.554 0.050 0.000 2.939 221 T HA -0.006 4.344 4.350 0.001 0.000 0.254 221 T C 2.213 176.899 174.700 -0.023 0.000 1.041 221 T CA 0.798 62.916 62.100 0.031 0.000 1.142 221 T CB -0.031 68.856 68.868 0.033 0.000 0.874 221 T HN 0.109 nan 8.240 nan 0.000 0.452 222 V N 1.420 121.330 119.914 -0.007 0.000 2.667 222 V HA 0.026 4.147 4.120 0.001 0.000 0.252 222 V C 2.714 178.719 176.094 -0.148 0.000 1.065 222 V CA 1.686 63.967 62.300 -0.032 0.000 1.083 222 V CB -1.109 30.744 31.823 0.049 0.000 0.692 222 V HN 0.555 nan 8.190 nan 0.000 0.468 223 G N -0.100 108.602 108.800 -0.164 0.000 2.414 223 G HA2 -0.179 3.782 3.960 0.001 0.000 0.215 223 G HA3 -0.179 3.782 3.960 0.001 0.000 0.215 223 G C 1.682 176.413 174.900 -0.282 0.000 1.188 223 G CA 1.036 45.928 45.100 -0.347 0.000 0.783 223 G HN 0.317 nan 8.290 nan 0.000 0.537 224 V N 1.639 121.401 119.914 -0.253 0.000 2.380 224 V HA -0.199 3.921 4.120 0.001 0.000 0.251 224 V C 3.269 179.278 176.094 -0.141 0.000 1.063 224 V CA 2.160 64.339 62.300 -0.203 0.000 1.055 224 V CB -0.655 31.064 31.823 -0.174 0.000 0.657 224 V HN 0.483 nan 8.190 nan 0.000 0.455 225 A N -1.454 121.288 122.820 -0.130 0.000 2.016 225 A HA -0.087 4.234 4.320 0.001 0.000 0.217 225 A C 2.186 179.690 177.584 -0.134 0.000 1.162 225 A CA 1.545 53.519 52.037 -0.104 0.000 0.662 225 A CB -0.299 18.655 19.000 -0.076 0.000 0.812 225 A HN 0.500 nan 8.150 nan 0.000 0.450 226 M N -0.843 118.643 119.600 -0.189 0.000 2.160 226 M HA -0.014 4.466 4.480 0.001 0.000 0.264 226 M C 2.558 178.714 176.300 -0.241 0.000 1.073 226 M CA 1.219 56.395 55.300 -0.207 0.000 1.142 226 M CB -0.344 32.101 32.600 -0.259 0.000 1.358 226 M HN 0.424 nan 8.290 nan 0.000 0.422 227 A N -0.412 122.239 122.820 -0.281 0.000 1.978 227 A HA -0.185 4.136 4.320 0.001 0.000 0.220 227 A C 2.257 179.735 177.584 -0.176 0.000 1.170 227 A CA 2.260 54.121 52.037 -0.292 0.000 0.636 227 A CB -0.832 18.069 19.000 -0.165 0.000 0.810 227 A HN 0.488 nan 8.150 nan 0.000 0.448 228 S N -1.084 114.539 115.700 -0.127 0.000 2.371 228 S HA -0.095 4.375 4.470 0.001 0.000 0.224 228 S C 1.901 176.456 174.600 -0.075 0.000 1.029 228 S CA 1.438 59.592 58.200 -0.077 0.000 0.978 228 S CB -0.423 62.741 63.200 -0.060 0.000 0.833 228 S HN 0.419 nan 8.310 nan 0.000 0.466 229 V N 2.046 121.903 119.914 -0.095 0.000 2.667 229 V HA -0.048 4.073 4.120 0.001 0.000 0.252 229 V C 2.041 178.085 176.094 -0.083 0.000 1.065 229 V CA 1.212 63.464 62.300 -0.079 0.000 1.083 229 V CB -0.526 31.244 31.823 -0.088 0.000 0.692 229 V HN 0.482 nan 8.190 nan 0.000 0.468 230 I N -0.341 120.148 120.570 -0.136 0.000 2.133 230 I HA -0.176 3.995 4.170 0.001 0.000 0.238 230 I C 2.611 178.694 176.117 -0.056 0.000 1.074 230 I CA 1.429 62.642 61.300 -0.144 0.000 1.342 230 I CB -1.689 36.085 38.000 -0.377 0.000 1.053 230 I HN 0.327 nan 8.210 nan 0.000 0.404 231 Q N 0.858 120.634 119.800 -0.040 0.000 2.173 231 Q HA -0.208 4.133 4.340 0.001 0.000 0.208 231 Q C 2.264 178.270 176.000 0.010 0.000 0.989 231 Q CA 2.196 58.009 55.803 0.017 0.000 0.872 231 Q CB -0.724 28.026 28.738 0.021 0.000 0.909 231 Q HN 0.693 nan 8.270 nan 0.000 0.420 232 S N -0.778 114.919 115.700 -0.005 0.000 2.593 232 S HA 0.089 4.560 4.470 0.001 0.000 0.217 232 S C 1.200 175.803 174.600 0.006 0.000 0.966 232 S CA 0.115 58.315 58.200 0.001 0.000 0.914 232 S CB 0.160 63.357 63.200 -0.004 0.000 0.776 232 S HN 0.251 nan 8.310 nan 0.000 0.523 233 N N 0.864 119.567 118.700 0.005 0.000 2.227 233 N HA 0.345 5.086 4.740 0.001 0.000 0.196 233 N C 0.636 176.157 175.510 0.018 0.000 1.142 233 N CA 0.415 53.472 53.050 0.013 0.000 0.887 233 N CB 0.775 39.269 38.487 0.011 0.000 1.022 233 N HN 0.496 nan 8.380 nan 0.000 0.500 234 A N 0.783 123.616 122.820 0.022 0.000 2.310 234 A HA 0.236 4.557 4.320 0.001 0.000 0.260 234 A C 1.137 178.734 177.584 0.023 0.000 1.112 234 A CA -0.103 51.952 52.037 0.031 0.000 0.804 234 A CB 0.418 19.450 19.000 0.054 0.000 1.081 234 A HN -0.005 nan 8.150 nan 0.000 0.499 235 L N 0.264 121.495 121.223 0.014 0.000 2.130 235 L HA 0.158 4.499 4.340 0.001 0.000 0.200 235 L C -0.687 176.184 176.870 0.001 0.000 1.075 235 L CA 1.255 56.103 54.840 0.014 0.000 0.768 235 L CB -2.192 39.878 42.059 0.017 0.000 0.933 235 L HN 0.675 nan 8.230 nan 0.000 0.451 236 P HA 0.156 nan 4.420 nan 0.000 0.269 236 P C -2.438 174.838 177.300 -0.040 0.000 1.217 236 P CA -0.728 62.337 63.100 -0.058 0.000 0.783 236 P CB -0.510 31.141 31.700 -0.082 0.000 0.898 237 P HA 0.178 nan 4.420 nan 0.000 0.278 237 P C -0.776 176.521 177.300 -0.005 0.000 1.238 237 P CA -0.271 62.846 63.100 0.028 0.000 0.794 237 P CB 0.465 32.178 31.700 0.021 0.000 0.955 238 Y N 0.381 120.661 120.300 -0.034 0.000 2.411 238 Y HA 0.150 4.700 4.550 0.001 0.000 0.333 238 Y C 1.157 177.016 175.900 -0.068 0.000 1.186 238 Y CA 1.029 59.098 58.100 -0.051 0.000 1.381 238 Y CB 0.673 39.094 38.460 -0.065 0.000 1.273 238 Y HN 0.244 nan 8.280 nan 0.000 0.546 239 T N 3.968 118.515 114.554 -0.011 0.000 2.770 239 T HA 0.522 4.873 4.350 0.001 0.000 0.283 239 T C -0.750 173.920 174.700 -0.050 0.000 0.988 239 T CA -0.654 61.425 62.100 -0.035 0.000 0.957 239 T CB 0.674 69.495 68.868 -0.079 0.000 0.930 239 T HN 0.272 nan 8.240 nan 0.000 0.443 240 V N 2.535 122.412 119.914 -0.062 0.000 2.630 240 V HA 0.988 5.109 4.120 0.001 0.000 0.305 240 V C 0.703 176.731 176.094 -0.110 0.000 1.046 240 V CA -0.133 62.089 62.300 -0.129 0.000 0.934 240 V CB 1.439 33.137 31.823 -0.208 0.000 1.003 240 V HN 1.207 nan 8.190 nan 0.000 0.451 241 G N 2.606 111.234 108.800 -0.286 0.000 2.352 241 G HA2 0.034 3.994 3.960 0.001 0.000 0.283 241 G HA3 0.034 3.994 3.960 0.001 0.000 0.283 241 G C -1.071 173.125 174.900 -1.173 0.000 1.308 241 G CA -0.700 44.160 45.100 -0.401 0.000 0.892 241 G HN 0.749 nan 8.290 nan 0.000 0.504 242 N N 0.495 118.794 118.700 -0.669 0.000 2.468 242 N HA 0.111 4.851 4.740 0.001 0.000 0.265 242 N C 1.662 176.956 175.510 -0.359 0.000 1.199 242 N CA 0.899 53.652 53.050 -0.495 0.000 0.928 242 N CB 1.558 40.007 38.487 -0.064 0.000 1.059 242 N HN 0.704 nan 8.380 nan 0.000 0.467 243 S N 4.241 119.747 115.700 -0.322 0.000 2.401 243 S HA -0.298 4.173 4.470 0.001 0.000 0.236 243 S C 1.889 176.359 174.600 -0.218 0.000 1.058 243 S CA 2.192 60.251 58.200 -0.236 0.000 1.151 243 S CB -0.590 62.521 63.200 -0.148 0.000 1.049 243 S HN 0.760 nan 8.310 nan 0.000 0.432 244 A N 1.677 124.422 122.820 -0.124 0.000 1.908 244 A HA 0.111 4.432 4.320 0.001 0.000 0.218 244 A C 2.811 180.273 177.584 -0.203 0.000 1.181 244 A CA 2.562 54.508 52.037 -0.153 0.000 0.627 244 A CB -1.545 17.520 19.000 0.108 0.000 0.818 244 A HN 1.247 nan 8.150 nan 0.000 0.445 245 L N -1.277 119.874 121.223 -0.121 0.000 2.141 245 L HA 0.119 4.459 4.340 0.001 0.000 0.209 245 L C 2.349 179.139 176.870 -0.133 0.000 1.094 245 L CA 2.067 56.842 54.840 -0.107 0.000 0.763 245 L CB -1.605 40.423 42.059 -0.051 0.000 0.908 245 L HN 0.277 nan 8.230 nan 0.000 0.437 246 V N 0.468 120.282 119.914 -0.168 0.000 3.544 246 V HA 0.386 4.507 4.120 0.001 0.000 0.304 246 V C 1.765 177.756 176.094 -0.172 0.000 1.256 246 V CA 1.144 63.349 62.300 -0.160 0.000 1.232 246 V CB -0.599 31.114 31.823 -0.183 0.000 1.065 246 V HN 0.811 nan 8.190 nan 0.000 0.423 247 G N -0.637 108.031 108.800 -0.219 0.000 3.912 247 G HA2 0.215 4.176 3.960 0.001 0.000 0.203 247 G HA3 0.215 4.176 3.960 0.001 0.000 0.203 247 G C -0.145 174.702 174.900 -0.088 0.000 1.112 247 G CA 0.129 45.165 45.100 -0.107 0.000 0.871 247 G HN 0.486 nan 8.290 nan 0.000 0.549 248 Y N -1.460 118.688 120.300 -0.253 0.000 2.609 248 Y HA 0.756 5.306 4.550 0.001 0.000 0.336 248 Y C -1.225 174.519 175.900 -0.260 0.000 1.129 248 Y CA -2.653 55.260 58.100 -0.311 0.000 1.040 248 Y CB 0.805 39.173 38.460 -0.154 0.000 1.310 248 Y HN -0.025 nan 8.280 nan 0.000 0.460 249 Y N 3.718 124.089 120.300 0.119 0.000 2.304 249 Y HA 0.538 5.088 4.550 0.001 0.000 0.328 249 Y C 0.253 176.245 175.900 0.154 0.000 1.123 249 Y CA -0.950 57.196 58.100 0.077 0.000 1.218 249 Y CB 1.496 39.999 38.460 0.072 0.000 1.207 249 Y HN 0.623 nan 8.280 nan 0.000 0.495 250 I N 2.638 123.393 120.570 0.309 0.000 2.569 250 I HA 0.746 4.916 4.170 0.001 0.000 0.290 250 I C -1.480 174.812 176.117 0.293 0.000 1.088 250 I CA -0.652 60.807 61.300 0.266 0.000 1.047 250 I CB 1.343 39.477 38.000 0.224 0.000 1.237 250 I HN 0.662 nan 8.210 nan 0.000 0.421 251 A N 4.499 127.451 122.820 0.221 0.000 2.312 251 A HA 0.740 5.061 4.320 0.001 0.000 0.326 251 A C 0.808 178.531 177.584 0.232 0.000 1.172 251 A CA 0.177 52.347 52.037 0.222 0.000 0.821 251 A CB 0.858 19.885 19.000 0.045 0.000 1.166 251 A HN 2.014 nan 8.150 nan 0.000 0.493 252 G N 1.042 110.080 108.800 0.397 0.000 2.131 252 G HA2 -0.119 3.841 3.960 0.001 0.000 0.223 252 G HA3 -0.119 3.841 3.960 0.001 0.000 0.223 252 G C 0.467 175.608 174.900 0.402 0.000 0.990 252 G CA 0.490 45.846 45.100 0.427 0.000 0.671 252 G HN 1.956 nan 8.290 nan 0.000 0.521 253 S N -0.181 115.703 115.700 0.305 0.000 2.600 253 S HA 0.610 5.081 4.470 0.001 0.000 0.265 253 S C 1.727 176.234 174.600 -0.154 0.000 1.325 253 S CA 0.732 58.997 58.200 0.108 0.000 1.002 253 S CB 1.687 64.924 63.200 0.062 0.000 0.921 253 S HN 1.540 nan 8.310 nan 0.000 0.554 254 S N -0.327 115.053 115.700 -0.534 0.000 2.446 254 S HA -0.108 4.362 4.470 0.001 0.000 0.225 254 S C 1.598 176.107 174.600 -0.152 0.000 1.016 254 S CA 0.628 58.191 58.200 -1.061 0.000 0.943 254 S CB -0.648 61.928 63.200 -1.040 0.000 0.786 254 S HN 0.878 nan 8.310 nan 0.000 0.508 255 E N 1.393 121.612 120.200 0.032 0.000 2.072 255 E HA -0.204 4.147 4.350 0.001 0.000 0.190 255 E C 1.114 177.707 176.600 -0.011 0.000 0.982 255 E CA 1.493 57.971 56.400 0.130 0.000 0.803 255 E CB -0.327 29.374 29.700 0.001 0.000 0.755 255 E HN 0.431 nan 8.360 nan 0.000 0.453 256 D N -0.128 120.209 120.400 -0.105 0.000 2.084 256 D HA -0.147 4.494 4.640 0.001 0.000 0.196 256 D C 1.757 177.896 176.300 -0.269 0.000 0.985 256 D CA 1.062 54.896 54.000 -0.275 0.000 0.826 256 D CB -0.647 39.783 40.800 -0.616 0.000 0.978 256 D HN 0.274 nan 8.370 nan 0.000 0.456 257 Y N 1.580 121.746 120.300 -0.224 0.000 2.114 257 Y HA -0.299 4.251 4.550 0.001 0.000 0.282 257 Y C 2.201 178.143 175.900 0.070 0.000 1.165 257 Y CA 2.261 60.398 58.100 0.062 0.000 1.148 257 Y CB -0.361 38.265 38.460 0.277 0.000 0.972 257 Y HN -0.035 nan 8.280 nan 0.000 0.504 258 A N -0.751 122.076 122.820 0.011 0.000 1.933 258 A HA -0.263 4.057 4.320 0.001 0.000 0.218 258 A C 2.252 179.806 177.584 -0.051 0.000 1.175 258 A CA 1.929 53.907 52.037 -0.099 0.000 0.628 258 A CB -1.306 17.570 19.000 -0.205 0.000 0.814 258 A HN 0.790 nan 8.150 nan 0.000 0.444 259 H N 0.055 119.056 119.070 -0.116 0.000 2.395 259 H HA -0.098 4.459 4.556 0.001 0.000 0.299 259 H C 2.518 177.890 175.328 0.073 0.000 1.070 259 H CA 1.426 57.420 56.048 -0.090 0.000 1.356 259 H CB 0.202 29.795 29.762 -0.281 0.000 1.401 259 H HN 0.656 nan 8.280 nan 0.000 0.524 260 S N 1.095 116.876 115.700 0.135 0.000 2.419 260 S HA -0.137 4.334 4.470 0.001 0.000 0.233 260 S C 1.874 176.437 174.600 -0.061 0.000 1.016 260 S CA 1.270 59.535 58.200 0.109 0.000 0.974 260 S CB -0.764 62.530 63.200 0.155 0.000 0.786 260 S HN 0.612 nan 8.310 nan 0.000 0.492 261 I N -3.214 117.249 120.570 -0.178 0.000 3.928 261 I HA 0.652 4.822 4.170 0.001 0.000 0.335 261 I C 1.376 177.423 176.117 -0.117 0.000 1.325 261 I CA 0.080 61.274 61.300 -0.178 0.000 1.107 261 I CB -0.027 37.779 38.000 -0.322 0.000 1.014 261 I HN 0.363 nan 8.210 nan 0.000 0.400 262 G N 1.031 109.776 108.800 -0.091 0.000 2.253 262 G HA2 -0.205 3.756 3.960 0.001 0.000 0.209 262 G HA3 -0.205 3.756 3.960 0.001 0.000 0.209 262 G C 0.180 175.091 174.900 0.019 0.000 0.997 262 G CA -0.091 44.982 45.100 -0.044 0.000 0.640 262 G HN 0.202 nan 8.290 nan 0.000 0.496 263 V N 3.763 123.692 119.914 0.025 0.000 2.475 263 V HA 0.129 4.250 4.120 0.001 0.000 0.292 263 V C 0.365 176.548 176.094 0.147 0.000 1.003 263 V CA 0.123 62.467 62.300 0.073 0.000 1.120 263 V CB 0.965 32.816 31.823 0.046 0.000 0.937 263 V HN 0.321 nan 8.190 nan 0.000 0.476 264 P HA -0.120 nan 4.420 nan 0.000 0.215 264 P C 0.253 177.555 177.300 0.004 0.000 1.157 264 P CA 1.273 64.454 63.100 0.135 0.000 0.868 264 P CB 0.447 32.259 31.700 0.186 0.000 0.788 265 L N 0.193 121.373 121.223 -0.072 0.000 2.342 265 L HA 0.373 4.714 4.340 0.001 0.000 0.276 265 L C -0.077 176.635 176.870 -0.264 0.000 0.997 265 L CA -0.549 54.137 54.840 -0.258 0.000 0.838 265 L CB 1.714 43.721 42.059 -0.086 0.000 1.224 265 L HN -0.029 nan 8.230 nan 0.000 0.416 266 S N 2.428 117.817 115.700 -0.518 0.000 2.672 266 S HA 0.723 5.193 4.470 0.001 0.000 0.291 266 S C -1.233 173.109 174.600 -0.430 0.000 1.145 266 S CA -0.589 57.469 58.200 -0.237 0.000 1.013 266 S CB 1.068 64.299 63.200 0.052 0.000 1.017 266 S HN 0.362 nan 8.310 nan 0.000 0.487 267 Y N 0.605 120.826 120.300 -0.133 0.000 2.570 267 Y HA 0.638 5.189 4.550 0.001 0.000 0.345 267 Y C 0.525 176.334 175.900 -0.150 0.000 1.014 267 Y CA -1.068 56.950 58.100 -0.137 0.000 1.063 267 Y CB 2.174 40.547 38.460 -0.145 0.000 1.272 267 Y HN 0.577 nan 8.280 nan 0.000 0.477 268 T N 1.970 116.557 114.554 0.055 0.000 2.770 268 T HA 0.269 4.620 4.350 0.001 0.000 0.297 268 T C -1.281 173.465 174.700 0.077 0.000 0.997 268 T CA -0.454 61.663 62.100 0.029 0.000 0.949 268 T CB -0.410 68.394 68.868 -0.106 0.000 0.941 268 T HN 0.358 nan 8.240 nan 0.000 0.457 269 Y N 3.268 123.613 120.300 0.076 0.000 2.452 269 Y HA 0.190 4.741 4.550 0.001 0.000 0.348 269 Y C 0.984 176.982 175.900 0.164 0.000 0.985 269 Y CA -0.382 57.780 58.100 0.102 0.000 1.214 269 Y CB 0.558 39.066 38.460 0.080 0.000 1.136 269 Y HN 0.454 nan 8.280 nan 0.000 0.523 270 E N 6.205 126.554 120.200 0.248 0.000 2.014 270 E HA 0.168 4.519 4.350 0.001 0.000 0.275 270 E C -0.216 176.532 176.600 0.247 0.000 0.997 270 E CA -0.230 56.300 56.400 0.217 0.000 0.804 270 E CB 0.915 30.654 29.700 0.063 0.000 1.090 270 E HN 0.693 nan 8.360 nan 0.000 0.401 271 L N 3.905 125.319 121.223 0.319 0.000 2.468 271 L HA 0.128 4.469 4.340 0.001 0.000 0.253 271 L C -1.916 175.080 176.870 0.209 0.000 1.237 271 L CA -1.520 53.508 54.840 0.312 0.000 0.823 271 L CB -0.252 41.984 42.059 0.295 0.000 1.124 271 L HN 0.172 nan 8.230 nan 0.000 0.504 272 P HA 0.212 nan 4.420 nan 0.000 0.274 272 P C -0.707 176.644 177.300 0.086 0.000 1.237 272 P CA -0.212 62.930 63.100 0.070 0.000 0.793 272 P CB 0.805 32.522 31.700 0.028 0.000 0.977 273 G N 0.376 109.176 108.800 -0.001 0.000 2.660 273 G HA2 0.514 4.475 3.960 0.001 0.000 0.294 273 G HA3 0.514 4.475 3.960 0.001 0.000 0.294 273 G C -0.441 174.337 174.900 -0.203 0.000 1.369 273 G CA -0.669 44.316 45.100 -0.193 0.000 0.912 273 G HN 0.407 nan 8.290 nan 0.000 0.479 274 L N 0.196 121.284 121.223 -0.224 0.000 2.766 274 L HA 0.322 4.663 4.340 0.001 0.000 0.242 274 L C 0.559 177.331 176.870 -0.163 0.000 1.136 274 L CA 0.221 54.963 54.840 -0.163 0.000 0.933 274 L CB 0.758 42.746 42.059 -0.119 0.000 1.241 274 L HN 0.329 nan 8.230 nan 0.000 0.522 275 S N -0.808 114.736 115.700 -0.261 0.000 2.536 275 S HA 0.156 4.627 4.470 0.001 0.000 0.287 275 S C 0.714 175.146 174.600 -0.280 0.000 1.101 275 S CA -0.558 57.510 58.200 -0.220 0.000 0.950 275 S CB 1.953 65.037 63.200 -0.194 0.000 1.056 275 S HN 0.194 nan 8.310 nan 0.000 0.481 276 S N 1.403 117.028 115.700 -0.126 0.000 2.881 276 S HA 0.004 4.475 4.470 0.001 0.000 0.228 276 S C 0.392 174.993 174.600 0.001 0.000 0.965 276 S CA 0.277 58.468 58.200 -0.014 0.000 0.998 276 S CB -0.693 62.505 63.200 -0.003 0.000 0.795 276 S HN 0.719 nan 8.310 nan 0.000 0.518 277 D N 0.212 120.505 120.400 -0.178 0.000 2.601 277 D HA -0.234 4.407 4.640 0.001 0.000 0.180 277 D C 1.266 177.383 176.300 -0.304 0.000 1.213 277 D CA 1.848 55.779 54.000 -0.115 0.000 1.112 277 D CB -1.651 39.072 40.800 -0.129 0.000 1.132 277 D HN 0.639 nan 8.370 nan 0.000 0.418 278 G N -0.085 108.222 108.800 -0.821 0.000 2.450 278 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 278 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 278 G C 1.233 175.513 174.900 -1.033 0.000 1.130 278 G CA 0.829 44.890 45.100 -1.733 0.000 0.760 278 G HN 0.354 nan 8.290 nan 0.000 0.557 279 F N -0.271 119.573 119.950 -0.177 0.000 2.802 279 F HA 0.214 4.742 4.527 0.001 0.000 0.300 279 F C 1.321 177.090 175.800 -0.052 0.000 1.168 279 F CA 0.060 58.126 58.000 0.110 0.000 1.433 279 F CB 0.089 39.240 39.000 0.251 0.000 1.115 279 F HN 0.179 nan 8.300 nan 0.000 0.582 280 H N 0.725 119.800 119.070 0.007 0.000 2.439 280 H HA 0.236 4.793 4.556 0.001 0.000 0.230 280 H C -0.409 175.001 175.328 0.137 0.000 1.420 280 H CA -0.921 55.125 56.048 -0.005 0.000 1.305 280 H CB 0.030 29.760 29.762 -0.053 0.000 1.667 280 H HN 0.084 nan 8.280 nan 0.000 0.515 281 L N 3.272 124.670 121.223 0.291 0.000 2.578 281 L HA 0.130 4.470 4.340 0.001 0.000 0.279 281 L C -2.189 174.976 176.870 0.492 0.000 1.227 281 L CA -0.574 54.456 54.840 0.315 0.000 0.900 281 L CB 0.459 42.693 42.059 0.292 0.000 1.144 281 L HN 0.232 nan 8.230 nan 0.000 0.496 282 P HA -0.014 nan 4.420 nan 0.000 0.260 282 P C -2.084 175.346 177.300 0.216 0.000 1.172 282 P CA -0.622 62.689 63.100 0.352 0.000 0.760 282 P CB 0.248 32.115 31.700 0.279 0.000 0.773 283 P HA -0.283 nan 4.420 nan 0.000 0.218 283 P C 1.559 178.769 177.300 -0.150 0.000 1.152 283 P CA 1.547 64.572 63.100 -0.126 0.000 0.857 283 P CB -0.350 31.298 31.700 -0.086 0.000 0.787 284 Q N -1.358 118.312 119.800 -0.217 0.000 2.439 284 Q HA -0.189 4.152 4.340 0.001 0.000 0.211 284 Q C 1.272 177.097 176.000 -0.292 0.000 0.978 284 Q CA 1.710 57.331 55.803 -0.304 0.000 0.897 284 Q CB -1.236 27.246 28.738 -0.426 0.000 0.956 284 Q HN 0.429 nan 8.270 nan 0.000 0.483 285 Y N 0.200 120.486 120.300 -0.023 0.000 2.497 285 Y HA 0.197 4.748 4.550 0.001 0.000 0.265 285 Y C 2.236 178.114 175.900 -0.037 0.000 1.111 285 Y CA -0.411 57.679 58.100 -0.017 0.000 1.288 285 Y CB 0.156 38.629 38.460 0.022 0.000 1.082 285 Y HN -0.076 nan 8.280 nan 0.000 0.536 286 I N 0.677 121.292 120.570 0.074 0.000 2.143 286 I HA -0.399 3.772 4.170 0.001 0.000 0.245 286 I C 2.475 178.561 176.117 -0.052 0.000 1.068 286 I CA 1.877 63.190 61.300 0.021 0.000 1.326 286 I CB -0.288 37.655 38.000 -0.095 0.000 1.028 286 I HN 0.327 nan 8.210 nan 0.000 0.412 287 E N 0.302 120.432 120.200 -0.117 0.000 2.204 287 E HA -0.286 4.064 4.350 0.001 0.000 0.194 287 E C 2.092 178.461 176.600 -0.386 0.000 0.989 287 E CA 1.090 57.285 56.400 -0.342 0.000 0.824 287 E CB 0.116 29.652 29.700 -0.274 0.000 0.756 287 E HN 0.398 nan 8.360 nan 0.000 0.477 288 Q N 0.270 119.975 119.800 -0.159 0.000 2.020 288 Q HA -0.101 4.240 4.340 0.001 0.000 0.198 288 Q C 2.055 177.997 176.000 -0.096 0.000 0.974 288 Q CA 1.743 57.488 55.803 -0.097 0.000 0.829 288 Q CB -0.385 28.378 28.738 0.042 0.000 0.894 288 Q HN 0.139 nan 8.270 nan 0.000 0.433 289 V N -0.018 119.879 119.914 -0.029 0.000 2.469 289 V HA -0.314 3.806 4.120 0.001 0.000 0.251 289 V C 2.432 178.499 176.094 -0.046 0.000 1.064 289 V CA 1.694 64.002 62.300 0.012 0.000 1.066 289 V CB -0.613 31.265 31.823 0.091 0.000 0.667 289 V HN 0.569 nan 8.190 nan 0.000 0.461 290 C N -0.738 118.450 119.300 -0.187 0.000 2.446 290 C HA -0.095 4.365 4.460 0.001 0.000 0.277 290 C C 2.887 177.624 174.990 -0.421 0.000 1.275 290 C CA 0.768 59.600 59.018 -0.311 0.000 1.727 290 C CB -1.050 26.320 27.740 -0.616 0.000 2.010 290 C HN 0.500 nan 8.230 nan 0.000 0.486 291 R N 1.019 121.180 120.500 -0.565 0.000 2.062 291 R HA -0.137 4.204 4.340 0.001 0.000 0.231 291 R C 2.366 178.708 176.300 0.069 0.000 1.136 291 R CA 1.832 57.785 56.100 -0.246 0.000 0.948 291 R CB -0.457 29.695 30.300 -0.248 0.000 0.845 291 R HN 0.754 nan 8.270 nan 0.000 0.430 292 E N -0.115 120.088 120.200 0.005 0.000 2.106 292 E HA -0.138 4.213 4.350 0.001 0.000 0.192 292 E C 1.398 178.014 176.600 0.028 0.000 0.984 292 E CA 1.599 58.016 56.400 0.029 0.000 0.806 292 E CB -0.269 29.439 29.700 0.014 0.000 0.750 292 E HN 0.099 nan 8.360 nan 0.000 0.458 293 T N 0.767 115.342 114.554 0.036 0.000 2.833 293 T HA -0.167 4.184 4.350 0.001 0.000 0.269 293 T C 1.121 175.845 174.700 0.041 0.000 1.054 293 T CA 1.201 63.297 62.100 -0.005 0.000 1.135 293 T CB -0.453 68.404 68.868 -0.017 0.000 0.869 293 T HN 0.439 nan 8.240 nan 0.000 0.466 294 W N 1.864 123.172 121.300 0.012 0.000 2.402 294 W HA -0.078 4.583 4.660 0.002 0.000 0.286 294 W C 1.488 178.027 176.519 0.034 0.000 1.221 294 W CA 0.621 58.010 57.345 0.072 0.000 1.257 294 W CB 0.077 29.685 29.460 0.246 0.000 1.120 294 W HN 0.210 nan 8.180 nan 0.000 0.551 295 E N 0.148 120.301 120.200 -0.078 0.000 2.152 295 E HA -0.092 4.259 4.350 0.001 0.000 0.192 295 E C 2.356 178.820 176.600 -0.227 0.000 0.983 295 E CA 1.341 57.629 56.400 -0.186 0.000 0.818 295 E CB -0.902 28.770 29.700 -0.048 0.000 0.758 295 E HN 0.402 nan 8.360 nan 0.000 0.467 296 G N 1.459 110.155 108.800 -0.173 0.000 2.404 296 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 296 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 296 G C 1.737 176.534 174.900 -0.172 0.000 1.174 296 G CA 0.409 45.427 45.100 -0.138 0.000 0.780 296 G HN 0.189 nan 8.290 nan 0.000 0.537 297 I N 0.566 120.982 120.570 -0.256 0.000 2.361 297 I HA -0.157 4.014 4.170 0.001 0.000 0.251 297 I C 2.712 178.599 176.117 -0.383 0.000 1.133 297 I CA 0.398 61.529 61.300 -0.283 0.000 1.413 297 I CB -0.214 37.625 38.000 -0.269 0.000 1.073 297 I HN 0.030 nan 8.210 nan 0.000 0.424 298 V N 0.297 119.853 119.914 -0.597 0.000 2.270 298 V HA -0.225 3.896 4.120 0.001 0.000 0.245 298 V C 2.434 178.407 176.094 -0.202 0.000 1.043 298 V CA 1.496 63.515 62.300 -0.468 0.000 1.014 298 V CB -0.364 31.138 31.823 -0.534 0.000 0.645 298 V HN 0.210 nan 8.190 nan 0.000 0.447 299 V N 0.885 120.690 119.914 -0.183 0.000 2.343 299 V HA -0.196 3.925 4.120 0.001 0.000 0.247 299 V C 2.596 178.631 176.094 -0.098 0.000 1.051 299 V CA 2.300 64.534 62.300 -0.111 0.000 1.036 299 V CB -1.232 30.525 31.823 -0.110 0.000 0.654 299 V HN 0.633 nan 8.190 nan 0.000 0.451 300 G N -0.936 107.787 108.800 -0.127 0.000 2.422 300 G HA2 -0.126 3.834 3.960 0.001 0.000 0.218 300 G HA3 -0.126 3.834 3.960 0.001 0.000 0.218 300 G C 1.659 176.476 174.900 -0.139 0.000 1.140 300 G CA 0.900 45.929 45.100 -0.118 0.000 0.775 300 G HN 0.611 nan 8.290 nan 0.000 0.545 301 A N 0.388 123.094 122.820 -0.190 0.000 2.016 301 A HA 0.196 4.516 4.320 0.001 0.000 0.217 301 A C 2.390 179.826 177.584 -0.246 0.000 1.162 301 A CA 1.082 52.874 52.037 -0.410 0.000 0.662 301 A CB -0.203 18.520 19.000 -0.461 0.000 0.812 301 A HN 0.322 nan 8.150 nan 0.000 0.450 302 R N -0.776 119.727 120.500 0.005 0.000 2.062 302 R HA 0.003 4.343 4.340 0.001 0.000 0.229 302 R C 2.297 178.659 176.300 0.103 0.000 1.128 302 R CA 1.037 57.231 56.100 0.157 0.000 0.960 302 R CB -0.186 30.174 30.300 0.101 0.000 0.855 302 R HN 0.254 nan 8.270 nan 0.000 0.432 303 R N 0.386 120.903 120.500 0.027 0.000 2.092 303 R HA -0.007 4.334 4.340 0.001 0.000 0.231 303 R C 2.087 178.410 176.300 0.038 0.000 1.119 303 R CA 1.466 57.582 56.100 0.027 0.000 0.970 303 R CB -0.751 29.548 30.300 -0.001 0.000 0.864 303 R HN 0.230 nan 8.270 nan 0.000 0.440 304 A N 0.500 123.317 122.820 -0.004 0.000 1.969 304 A HA -0.011 4.309 4.320 0.001 0.000 0.218 304 A C 2.365 179.985 177.584 0.059 0.000 1.169 304 A CA 1.612 53.642 52.037 -0.012 0.000 0.635 304 A CB -0.797 18.128 19.000 -0.125 0.000 0.810 304 A HN 0.404 nan 8.150 nan 0.000 0.445 305 G N -0.155 108.724 108.800 0.131 0.000 2.402 305 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 305 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 305 G C 1.134 176.179 174.900 0.241 0.000 1.162 305 G CA 1.090 46.390 45.100 0.335 0.000 0.777 305 G HN 0.432 nan 8.290 nan 0.000 0.539 306 D N 0.925 121.425 120.400 0.166 0.000 2.087 306 D HA -0.094 4.547 4.640 0.001 0.000 0.192 306 D C 2.595 178.964 176.300 0.116 0.000 0.993 306 D CA 0.684 54.754 54.000 0.115 0.000 0.828 306 D CB -0.493 40.355 40.800 0.079 0.000 0.968 306 D HN 0.267 nan 8.370 nan 0.000 0.448 307 L N -0.360 120.931 121.223 0.114 0.000 2.353 307 L HA -0.119 4.221 4.340 0.001 0.000 0.220 307 L C 2.174 179.139 176.870 0.158 0.000 1.133 307 L CA 0.273 55.176 54.840 0.106 0.000 0.798 307 L CB -0.262 41.848 42.059 0.084 0.000 0.922 307 L HN -0.049 nan 8.230 nan 0.000 0.445 308 F N 0.732 120.699 119.950 0.028 0.000 2.387 308 F HA 0.084 4.612 4.527 0.001 0.000 0.294 308 F C 2.186 178.001 175.800 0.025 0.000 1.093 308 F CA 0.298 58.314 58.000 0.027 0.000 1.420 308 F CB -0.351 38.675 39.000 0.043 0.000 1.086 308 F HN -0.087 nan 8.300 nan 0.000 0.531 309 R N 0.000 120.564 120.500 0.107 0.000 2.786 309 R HA 0.000 4.341 4.340 0.001 0.000 0.208 309 R CA 0.000 56.107 56.100 0.012 0.000 0.921 309 R CB 0.000 nan 30.300 nan 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535