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 1zai_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.109 177.300 -0.319 0.000 1.155 1 P CA 0.000 63.005 63.100 -0.159 0.000 0.800 1 P CB 0.000 31.573 31.700 -0.212 0.000 0.726 2 H N 0.795 119.834 119.070 -0.052 0.000 2.466 2 H HA 0.498 5.054 4.556 -0.000 0.000 0.338 2 H C -0.431 174.726 175.328 -0.286 0.000 1.091 2 H CA -0.362 55.593 56.048 -0.155 0.000 1.207 2 H CB 2.562 32.235 29.762 -0.148 0.000 1.466 2 H HN -0.037 nan 8.280 nan 0.000 0.493 3 S N 2.427 117.996 115.700 -0.218 0.000 2.537 3 S HA 0.166 4.636 4.470 0.000 0.000 0.275 3 S C -0.416 173.887 174.600 -0.495 0.000 1.272 3 S CA -0.466 57.566 58.200 -0.280 0.000 1.050 3 S CB 0.143 63.248 63.200 -0.157 0.000 0.961 3 S HN 0.572 nan 8.310 nan 0.000 0.496 4 H N 3.998 123.001 119.070 -0.111 0.000 2.448 4 H HA 0.278 4.834 4.556 -0.000 0.000 0.237 4 H C -2.435 172.825 175.328 -0.113 0.000 1.391 4 H CA -1.577 54.416 56.048 -0.092 0.000 1.477 4 H CB 0.123 29.834 29.762 -0.085 0.000 1.520 4 H HN 0.522 nan 8.280 nan 0.000 0.502 5 P HA -0.116 nan 4.420 nan 0.000 0.252 5 P C 0.888 178.173 177.300 -0.024 0.000 1.126 5 P CA 0.337 63.412 63.100 -0.041 0.000 0.777 5 P CB 0.478 32.156 31.700 -0.038 0.000 0.711 6 A N 4.089 126.892 122.820 -0.029 0.000 2.014 6 A HA 0.054 4.374 4.320 0.000 0.000 0.218 6 A C 0.747 178.320 177.584 -0.018 0.000 1.163 6 A CA 1.061 53.097 52.037 -0.001 0.000 0.652 6 A CB -0.157 18.869 19.000 0.044 0.000 0.808 6 A HN 0.505 nan 8.150 nan 0.000 0.449 7 L N -0.734 120.457 121.223 -0.052 0.000 2.371 7 L HA 0.418 4.758 4.340 0.000 0.000 0.262 7 L C 0.129 176.937 176.870 -0.104 0.000 1.006 7 L CA -0.812 53.975 54.840 -0.088 0.000 0.818 7 L CB 2.382 44.349 42.059 -0.154 0.000 1.354 7 L HN 0.195 nan 8.230 nan 0.000 0.415 8 T N -2.654 111.844 114.554 -0.093 0.000 2.902 8 T HA 0.360 4.710 4.350 0.000 0.000 0.280 8 T C -2.139 172.493 174.700 -0.113 0.000 0.992 8 T CA -1.817 60.233 62.100 -0.082 0.000 1.015 8 T CB 1.627 70.463 68.868 -0.053 0.000 1.044 8 T HN 0.296 nan 8.240 nan 0.000 0.520 9 P HA -0.066 nan 4.420 nan 0.000 0.216 9 P C 1.168 178.421 177.300 -0.079 0.000 1.150 9 P CA 0.991 64.036 63.100 -0.092 0.000 0.837 9 P CB 0.064 31.731 31.700 -0.056 0.000 0.786 10 E N -0.451 119.714 120.200 -0.057 0.000 2.051 10 E HA -0.186 4.164 4.350 0.000 0.000 0.192 10 E C 2.148 178.723 176.600 -0.041 0.000 0.991 10 E CA 1.240 57.618 56.400 -0.038 0.000 0.799 10 E CB -0.878 28.807 29.700 -0.026 0.000 0.748 10 E HN 0.384 nan 8.360 nan 0.000 0.449 11 Q N 0.439 120.202 119.800 -0.060 0.000 2.084 11 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 11 Q C 2.056 178.007 176.000 -0.082 0.000 0.978 11 Q CA 1.248 57.017 55.803 -0.056 0.000 0.844 11 Q CB -0.118 28.581 28.738 -0.064 0.000 0.898 11 Q HN 0.184 nan 8.270 nan 0.000 0.426 12 K N 0.898 121.177 120.400 -0.201 0.000 2.026 12 K HA -0.180 4.140 4.320 0.000 0.000 0.208 12 K C 2.099 178.701 176.600 0.004 0.000 1.048 12 K CA 1.143 57.211 56.287 -0.365 0.000 0.929 12 K CB -0.120 31.964 32.500 -0.693 0.000 0.713 12 K HN 0.050 nan 8.250 nan 0.000 0.439 13 K N 1.572 121.970 120.400 -0.003 0.000 2.032 13 K HA -0.260 4.060 4.320 0.000 0.000 0.209 13 K C 2.168 178.810 176.600 0.070 0.000 1.048 13 K CA 1.896 58.212 56.287 0.048 0.000 0.927 13 K CB -0.028 32.479 32.500 0.011 0.000 0.712 13 K HN 0.169 nan 8.250 nan 0.000 0.441 14 E N 0.566 120.796 120.200 0.050 0.000 2.058 14 E HA -0.222 4.128 4.350 0.000 0.000 0.194 14 E C 2.122 178.780 176.600 0.096 0.000 0.997 14 E CA 1.409 57.844 56.400 0.059 0.000 0.801 14 E CB -0.108 29.617 29.700 0.042 0.000 0.746 14 E HN 0.344 nan 8.360 nan 0.000 0.450 15 L N 0.318 121.620 121.223 0.132 0.000 2.027 15 L HA -0.154 4.186 4.340 0.000 0.000 0.206 15 L C 2.858 179.846 176.870 0.196 0.000 1.074 15 L CA 1.259 56.203 54.840 0.174 0.000 0.745 15 L CB -0.546 41.661 42.059 0.247 0.000 0.898 15 L HN 0.189 nan 8.230 nan 0.000 0.433 16 S N -0.284 115.582 115.700 0.277 0.000 2.368 16 S HA -0.212 4.258 4.470 0.000 0.000 0.225 16 S C 1.649 176.407 174.600 0.263 0.000 1.030 16 S CA 1.703 60.065 58.200 0.271 0.000 0.999 16 S CB -0.234 63.137 63.200 0.285 0.000 0.844 16 S HN 0.385 nan 8.310 nan 0.000 0.459 17 D N 1.170 121.655 120.400 0.143 0.000 2.117 17 D HA -0.047 4.593 4.640 0.000 0.000 0.197 17 D C 1.883 178.246 176.300 0.106 0.000 0.987 17 D CA 1.169 55.222 54.000 0.090 0.000 0.829 17 D CB -0.432 40.395 40.800 0.046 0.000 0.961 17 D HN 0.463 nan 8.370 nan 0.000 0.460 18 I N 1.063 121.689 120.570 0.094 0.000 2.179 18 I HA -0.277 3.894 4.170 0.000 0.000 0.242 18 I C 2.471 178.600 176.117 0.020 0.000 1.088 18 I CA 1.156 62.496 61.300 0.066 0.000 1.357 18 I CB -0.244 37.808 38.000 0.086 0.000 1.051 18 I HN -0.067 nan 8.210 nan 0.000 0.409 19 A N 0.160 122.992 122.820 0.021 0.000 1.908 19 A HA -0.279 4.041 4.320 0.000 0.000 0.218 19 A C 2.071 179.575 177.584 -0.134 0.000 1.181 19 A CA 1.989 53.971 52.037 -0.091 0.000 0.627 19 A CB -1.078 17.858 19.000 -0.105 0.000 0.818 19 A HN 0.449 nan 8.150 nan 0.000 0.445 20 H N -1.042 117.990 119.070 -0.063 0.000 2.389 20 H HA 0.003 4.559 4.556 0.001 0.000 0.299 20 H C 2.314 177.601 175.328 -0.069 0.000 1.081 20 H CA 1.649 57.662 56.048 -0.059 0.000 1.345 20 H CB -0.065 29.678 29.762 -0.032 0.000 1.393 20 H HN 0.414 nan 8.280 nan 0.000 0.520 21 R N 0.069 120.602 120.500 0.054 0.000 2.081 21 R HA -0.100 4.240 4.340 0.000 0.000 0.235 21 R C 2.136 178.396 176.300 -0.068 0.000 1.131 21 R CA 1.491 57.592 56.100 0.002 0.000 0.960 21 R CB -0.244 30.062 30.300 0.009 0.000 0.856 21 R HN 0.315 nan 8.270 nan 0.000 0.436 22 I N 0.440 120.929 120.570 -0.135 0.000 2.208 22 I HA -0.206 3.964 4.170 0.000 0.000 0.245 22 I C 1.656 177.626 176.117 -0.245 0.000 1.097 22 I CA 1.163 62.317 61.300 -0.243 0.000 1.363 22 I CB -0.051 37.692 38.000 -0.428 0.000 1.051 22 I HN 0.086 nan 8.210 nan 0.000 0.413 23 V N -1.539 118.247 119.914 -0.213 0.000 3.099 23 V HA 0.556 4.676 4.120 0.000 0.000 0.356 23 V C 0.828 176.849 176.094 -0.122 0.000 1.364 23 V CA -0.765 61.413 62.300 -0.203 0.000 1.229 23 V CB -0.988 30.702 31.823 -0.221 0.000 1.227 23 V HN 0.160 nan 8.190 nan 0.000 0.493 24 A N 1.513 124.284 122.820 -0.083 0.000 2.507 24 A HA 0.464 4.784 4.320 0.000 0.000 0.235 24 A C -1.905 175.659 177.584 -0.033 0.000 1.070 24 A CA -0.670 51.348 52.037 -0.032 0.000 0.768 24 A CB -0.695 18.294 19.000 -0.017 0.000 1.011 24 A HN 0.510 nan 8.150 nan 0.000 0.502 25 P HA 0.108 nan 4.420 nan 0.000 0.261 25 P C 1.079 178.380 177.300 0.002 0.000 1.165 25 P CA 2.237 65.338 63.100 0.002 0.000 0.759 25 P CB 0.245 31.951 31.700 0.011 0.000 0.772 26 G N 2.014 110.823 108.800 0.015 0.000 2.184 26 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 26 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 26 G C 0.051 174.970 174.900 0.032 0.000 0.975 26 G CA 0.074 45.195 45.100 0.034 0.000 0.642 26 G HN 0.547 nan 8.290 nan 0.000 0.536 27 K N 0.219 120.600 120.400 -0.032 0.000 2.118 27 K HA 0.654 4.975 4.320 0.000 0.000 0.254 27 K C 0.537 176.944 176.600 -0.322 0.000 0.961 27 K CA -0.137 56.089 56.287 -0.101 0.000 0.876 27 K CB 1.964 34.400 32.500 -0.107 0.000 1.077 27 K HN 0.332 nan 8.250 nan 0.000 0.440 28 G N 1.113 109.552 108.800 -0.601 0.000 3.022 28 G HA2 0.647 4.607 3.960 0.000 0.000 0.284 28 G HA3 0.647 4.607 3.960 0.000 0.000 0.284 28 G C -1.184 173.153 174.900 -0.938 0.000 1.375 28 G CA -0.802 43.378 45.100 -1.534 0.000 0.902 28 G HN 0.447 nan 8.290 nan 0.000 0.538 29 I N 0.417 120.440 120.570 -0.912 0.000 2.433 29 I HA 0.323 4.493 4.170 0.000 0.000 0.292 29 I C -0.943 175.191 176.117 0.028 0.000 1.001 29 I CA -0.763 60.368 61.300 -0.281 0.000 1.119 29 I CB 2.113 39.992 38.000 -0.201 0.000 1.289 29 I HN 0.279 nan 8.210 nan 0.000 0.438 30 L N 7.004 128.304 121.223 0.128 0.000 2.260 30 L HA 0.584 4.924 4.340 0.000 0.000 0.289 30 L C 0.132 177.079 176.870 0.129 0.000 1.057 30 L CA -0.037 54.922 54.840 0.198 0.000 0.811 30 L CB 0.872 43.038 42.059 0.178 0.000 1.184 30 L HN 0.668 nan 8.230 nan 0.000 0.429 31 A N 5.008 127.917 122.820 0.149 0.000 2.650 31 A HA 0.690 5.010 4.320 0.000 0.000 0.320 31 A C 0.602 178.219 177.584 0.054 0.000 1.466 31 A CA 0.120 52.222 52.037 0.108 0.000 1.099 31 A CB -0.072 19.010 19.000 0.137 0.000 1.136 31 A HN 1.079 nan 8.150 nan 0.000 0.532 32 A N 2.656 125.475 122.820 -0.002 0.000 2.701 32 A HA 0.320 4.640 4.320 0.000 0.000 0.297 32 A C 0.620 178.187 177.584 -0.028 0.000 1.197 32 A CA 0.226 52.233 52.037 -0.051 0.000 0.963 32 A CB -0.080 18.819 19.000 -0.168 0.000 1.175 32 A HN 0.731 nan 8.150 nan 0.000 0.531 33 D N -0.214 120.190 120.400 0.006 0.000 2.370 33 D HA 0.039 4.679 4.640 0.000 0.000 0.230 33 D C -0.547 175.751 176.300 -0.004 0.000 1.143 33 D CA -0.140 53.886 54.000 0.044 0.000 0.834 33 D CB -0.068 40.760 40.800 0.047 0.000 0.944 33 D HN 0.330 nan 8.370 nan 0.000 0.504 34 E N 1.328 121.495 120.200 -0.055 0.000 2.480 34 E HA 0.060 4.410 4.350 0.000 0.000 0.258 34 E C 0.634 177.006 176.600 -0.381 0.000 0.984 34 E CA 0.011 56.324 56.400 -0.146 0.000 0.930 34 E CB 0.582 30.232 29.700 -0.082 0.000 0.936 34 E HN 0.292 nan 8.360 nan 0.000 0.466 35 S N 1.903 117.271 115.700 -0.553 0.000 2.606 35 S HA 0.028 4.498 4.470 0.000 0.000 0.257 35 S C 1.166 175.345 174.600 -0.702 0.000 1.327 35 S CA -0.309 57.211 58.200 -1.132 0.000 0.984 35 S CB 0.886 63.673 63.200 -0.688 0.000 0.941 35 S HN 0.536 nan 8.310 nan 0.000 0.576 36 T N 1.473 115.631 114.554 -0.661 0.000 2.653 36 T HA -0.116 4.234 4.350 0.000 0.000 0.268 36 T C 1.979 176.602 174.700 -0.127 0.000 1.035 36 T CA 1.972 63.941 62.100 -0.219 0.000 1.154 36 T CB -1.246 67.597 68.868 -0.042 0.000 0.862 36 T HN 0.876 nan 8.240 nan 0.000 0.441 37 G N 0.420 109.149 108.800 -0.119 0.000 2.403 37 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 37 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 37 G C 1.874 176.759 174.900 -0.025 0.000 1.154 37 G CA 0.916 45.994 45.100 -0.036 0.000 0.784 37 G HN 0.513 nan 8.290 nan 0.000 0.538 38 S N 0.260 115.906 115.700 -0.090 0.000 2.377 38 S HA -0.035 4.435 4.470 0.000 0.000 0.223 38 S C 2.140 176.705 174.600 -0.059 0.000 1.030 38 S CA 0.585 58.740 58.200 -0.075 0.000 0.970 38 S CB -0.121 63.003 63.200 -0.126 0.000 0.830 38 S HN 0.255 nan 8.310 nan 0.000 0.473 39 I N 2.289 122.811 120.570 -0.081 0.000 2.394 39 I HA -0.074 4.097 4.170 0.000 0.000 0.251 39 I C 2.190 178.297 176.117 -0.015 0.000 1.136 39 I CA 0.648 61.928 61.300 -0.034 0.000 1.425 39 I CB -0.656 37.331 38.000 -0.022 0.000 1.079 39 I HN 0.202 nan 8.210 nan 0.000 0.425 40 A N 0.243 123.051 122.820 -0.021 0.000 1.902 40 A HA -0.227 4.093 4.320 0.000 0.000 0.217 40 A C 2.297 179.871 177.584 -0.017 0.000 1.181 40 A CA 1.765 53.796 52.037 -0.011 0.000 0.623 40 A CB -0.579 18.413 19.000 -0.012 0.000 0.818 40 A HN 0.475 nan 8.150 nan 0.000 0.443 41 K N -0.906 119.485 120.400 -0.014 0.000 2.283 41 K HA -0.052 4.268 4.320 0.000 0.000 0.202 41 K C 2.070 178.655 176.600 -0.025 0.000 1.048 41 K CA 0.739 57.017 56.287 -0.015 0.000 0.948 41 K CB -0.067 32.439 32.500 0.010 0.000 0.742 41 K HN 0.242 nan 8.250 nan 0.000 0.458 42 R N 0.881 121.364 120.500 -0.027 0.000 2.075 42 R HA 0.050 4.390 4.340 0.000 0.000 0.226 42 R C 2.259 178.525 176.300 -0.056 0.000 1.114 42 R CA 0.881 56.957 56.100 -0.040 0.000 0.972 42 R CB -0.653 29.623 30.300 -0.040 0.000 0.869 42 R HN 0.213 nan 8.270 nan 0.000 0.437 43 L N 0.961 122.157 121.223 -0.045 0.000 2.275 43 L HA -0.135 4.205 4.340 0.000 0.000 0.215 43 L C 2.475 179.305 176.870 -0.068 0.000 1.119 43 L CA 0.907 55.719 54.840 -0.047 0.000 0.790 43 L CB -0.295 41.765 42.059 0.001 0.000 0.919 43 L HN 0.116 nan 8.230 nan 0.000 0.443 44 Q N 0.413 120.182 119.800 -0.052 0.000 2.172 44 Q HA -0.138 4.203 4.340 0.000 0.000 0.200 44 Q C 2.262 178.228 176.000 -0.057 0.000 0.964 44 Q CA 1.673 57.444 55.803 -0.054 0.000 0.855 44 Q CB -0.109 28.603 28.738 -0.043 0.000 0.918 44 Q HN 0.484 nan 8.270 nan 0.000 0.444 45 S N -0.307 115.362 115.700 -0.051 0.000 2.547 45 S HA -0.060 4.410 4.470 0.000 0.000 0.235 45 S C 1.295 175.861 174.600 -0.056 0.000 0.980 45 S CA 0.752 58.925 58.200 -0.044 0.000 0.941 45 S CB -0.580 62.601 63.200 -0.031 0.000 0.763 45 S HN 0.587 nan 8.310 nan 0.000 0.532 46 I N -3.987 116.533 120.570 -0.083 0.000 3.817 46 I HA 0.609 4.779 4.170 0.000 0.000 0.325 46 I C 1.048 177.076 176.117 -0.148 0.000 1.550 46 I CA -0.289 60.941 61.300 -0.115 0.000 1.100 46 I CB -0.134 37.777 38.000 -0.147 0.000 1.216 46 I HN 0.178 nan 8.210 nan 0.000 0.481 47 G N 1.814 110.546 108.800 -0.114 0.000 2.212 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 47 G C 0.220 175.035 174.900 -0.141 0.000 1.002 47 G CA 0.953 45.985 45.100 -0.112 0.000 0.729 47 G HN 0.517 nan 8.290 nan 0.000 0.517 48 T N 0.336 114.784 114.554 -0.177 0.000 2.856 48 T HA 0.440 4.790 4.350 0.000 0.000 0.292 48 T C 0.367 175.004 174.700 -0.105 0.000 0.980 48 T CA -0.231 61.747 62.100 -0.204 0.000 1.091 48 T CB 1.882 70.543 68.868 -0.346 0.000 0.936 48 T HN 0.425 nan 8.240 nan 0.000 0.503 49 E N 2.354 122.507 120.200 -0.078 0.000 2.384 49 E HA -0.017 4.333 4.350 0.000 0.000 0.266 49 E C 0.005 176.610 176.600 0.007 0.000 1.012 49 E CA -0.364 56.017 56.400 -0.032 0.000 0.901 49 E CB 0.370 30.055 29.700 -0.026 0.000 0.967 49 E HN 0.457 nan 8.360 nan 0.000 0.435 50 N N 3.322 122.031 118.700 0.015 0.000 2.807 50 N HA 0.042 4.783 4.740 0.000 0.000 0.259 50 N C -1.296 174.249 175.510 0.058 0.000 1.149 50 N CA -0.103 52.972 53.050 0.043 0.000 1.042 50 N CB 0.315 38.818 38.487 0.026 0.000 1.367 50 N HN 0.436 nan 8.380 nan 0.000 0.516 51 T N -1.372 113.232 114.554 0.083 0.000 2.942 51 T HA 0.289 4.639 4.350 0.000 0.000 0.289 51 T C 0.926 175.700 174.700 0.122 0.000 1.044 51 T CA -0.810 61.343 62.100 0.088 0.000 1.023 51 T CB 1.614 70.528 68.868 0.076 0.000 1.123 51 T HN 0.349 nan 8.240 nan 0.000 0.512 52 E N -0.080 120.191 120.200 0.118 0.000 2.110 52 E HA -0.208 4.142 4.350 0.000 0.000 0.193 52 E C 1.738 178.439 176.600 0.168 0.000 0.988 52 E CA 1.296 57.781 56.400 0.143 0.000 0.804 52 E CB 0.015 29.790 29.700 0.126 0.000 0.745 52 E HN 0.753 nan 8.360 nan 0.000 0.458 53 E N 0.965 121.257 120.200 0.155 0.000 2.072 53 E HA -0.162 4.188 4.350 0.000 0.000 0.191 53 E C 1.704 178.458 176.600 0.257 0.000 0.985 53 E CA 1.355 57.865 56.400 0.182 0.000 0.801 53 E CB -0.209 29.571 29.700 0.134 0.000 0.750 53 E HN 0.207 nan 8.360 nan 0.000 0.452 54 N N 0.284 119.134 118.700 0.250 0.000 2.188 54 N HA -0.082 4.658 4.740 0.000 0.000 0.184 54 N C 1.765 177.523 175.510 0.413 0.000 1.018 54 N CA 0.930 54.206 53.050 0.378 0.000 0.858 54 N CB -0.155 38.518 38.487 0.310 0.000 0.989 54 N HN 0.207 nan 8.380 nan 0.000 0.426 55 R N 0.683 121.358 120.500 0.291 0.000 2.075 55 R HA 0.026 4.366 4.340 0.000 0.000 0.232 55 R C 2.276 178.706 176.300 0.217 0.000 1.126 55 R CA 0.650 56.902 56.100 0.252 0.000 0.963 55 R CB -0.192 30.228 30.300 0.200 0.000 0.858 55 R HN 0.199 nan 8.270 nan 0.000 0.435 56 R N 0.287 120.934 120.500 0.246 0.000 2.083 56 R HA -0.174 4.166 4.340 0.000 0.000 0.237 56 R C 2.105 178.545 176.300 0.234 0.000 1.137 56 R CA 1.594 57.863 56.100 0.282 0.000 0.951 56 R CB -0.337 30.138 30.300 0.292 0.000 0.851 56 R HN 0.142 nan 8.270 nan 0.000 0.434 57 F N 0.350 120.368 119.950 0.112 0.000 2.102 57 F HA -0.265 4.257 4.527 -0.007 0.000 0.298 57 F C 2.120 177.803 175.800 -0.196 0.000 1.105 57 F CA 1.713 59.731 58.000 0.030 0.000 1.239 57 F CB -0.576 38.499 39.000 0.125 0.000 0.991 57 F HN 0.096 nan 8.300 nan 0.000 0.474 58 Y N 1.015 121.128 120.300 -0.311 0.000 2.181 58 Y HA -0.173 4.379 4.550 0.004 0.000 0.288 58 Y C 2.429 178.008 175.900 -0.535 0.000 1.146 58 Y CA 1.683 59.360 58.100 -0.704 0.000 1.164 58 Y CB -0.632 37.489 38.460 -0.565 0.000 0.982 58 Y HN -0.119 nan 8.280 nan 0.000 0.515 59 R N 0.530 120.702 120.500 -0.547 0.000 2.096 59 R HA -0.165 4.175 4.340 0.000 0.000 0.235 59 R C 2.427 178.238 176.300 -0.814 0.000 1.127 59 R CA 1.684 57.346 56.100 -0.730 0.000 0.968 59 R CB -0.874 29.061 30.300 -0.609 0.000 0.861 59 R HN 0.622 nan 8.270 nan 0.000 0.440 60 Q N 0.278 119.719 119.800 -0.598 0.000 2.084 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 60 Q C 1.995 177.717 176.000 -0.463 0.000 0.978 60 Q CA 1.515 57.098 55.803 -0.366 0.000 0.844 60 Q CB -0.206 28.481 28.738 -0.086 0.000 0.898 60 Q HN 0.434 nan 8.270 nan 0.000 0.426 61 L N 0.276 121.107 121.223 -0.653 0.000 2.042 61 L HA -0.224 4.116 4.340 0.000 0.000 0.210 61 L C 2.157 178.731 176.870 -0.493 0.000 1.076 61 L CA 1.304 55.788 54.840 -0.594 0.000 0.749 61 L CB -0.159 41.472 42.059 -0.713 0.000 0.893 61 L HN 0.355 nan 8.230 nan 0.000 0.432 62 L N -0.740 120.071 121.223 -0.687 0.000 2.044 62 L HA -0.202 4.138 4.340 0.000 0.000 0.205 62 L C 2.485 179.062 176.870 -0.490 0.000 1.075 62 L CA 1.016 55.389 54.840 -0.778 0.000 0.747 62 L CB -0.482 40.974 42.059 -1.005 0.000 0.903 62 L HN 0.295 nan 8.230 nan 0.000 0.435 63 L N -0.396 120.564 121.223 -0.438 0.000 2.201 63 L HA -0.109 4.231 4.340 0.000 0.000 0.212 63 L C 2.054 178.858 176.870 -0.111 0.000 1.105 63 L CA 1.475 56.161 54.840 -0.256 0.000 0.775 63 L CB -0.833 41.025 42.059 -0.335 0.000 0.913 63 L HN 0.436 nan 8.230 nan 0.000 0.440 64 T N -2.878 111.603 114.554 -0.123 0.000 3.223 64 T HA 0.492 4.843 4.350 0.000 0.000 0.259 64 T C 0.663 175.348 174.700 -0.025 0.000 1.015 64 T CA -0.132 61.937 62.100 -0.051 0.000 0.908 64 T CB -0.007 68.831 68.868 -0.052 0.000 1.054 64 T HN 0.160 nan 8.240 nan 0.000 0.567 65 A N 2.377 125.206 122.820 0.014 0.000 2.448 65 A HA 0.431 4.751 4.320 0.000 0.000 0.239 65 A C 0.578 178.188 177.584 0.045 0.000 1.080 65 A CA -0.315 51.765 52.037 0.071 0.000 0.779 65 A CB -0.283 18.857 19.000 0.234 0.000 1.026 65 A HN 0.787 nan 8.150 nan 0.000 0.499 66 D N -0.047 120.372 120.400 0.031 0.000 2.346 66 D HA 0.030 4.670 4.640 0.000 0.000 0.236 66 D C -0.005 176.302 176.300 0.012 0.000 1.259 66 D CA 0.133 54.143 54.000 0.017 0.000 0.898 66 D CB 0.327 41.134 40.800 0.012 0.000 1.178 66 D HN 0.400 nan 8.370 nan 0.000 0.457 67 D N -0.638 119.767 120.400 0.008 0.000 2.384 67 D HA -0.102 4.538 4.640 0.000 0.000 0.222 67 D C 1.673 177.972 176.300 -0.002 0.000 0.976 67 D CA 0.542 54.546 54.000 0.006 0.000 0.915 67 D CB -0.096 40.708 40.800 0.006 0.000 0.896 67 D HN 0.396 nan 8.370 nan 0.000 0.523 68 R N 0.017 120.510 120.500 -0.011 0.000 2.189 68 R HA -0.072 4.268 4.340 0.000 0.000 0.223 68 R C 2.174 178.451 176.300 -0.038 0.000 1.092 68 R CA 0.807 56.894 56.100 -0.023 0.000 0.989 68 R CB -0.039 30.244 30.300 -0.029 0.000 0.876 68 R HN 0.251 nan 8.270 nan 0.000 0.457 69 V N -1.712 118.175 119.914 -0.046 0.000 2.951 69 V HA -0.045 4.075 4.120 0.000 0.000 0.255 69 V C 1.257 177.344 176.094 -0.011 0.000 1.088 69 V CA 1.157 63.419 62.300 -0.063 0.000 1.109 69 V CB -0.388 31.384 31.823 -0.086 0.000 0.724 69 V HN 0.075 nan 8.190 nan 0.000 0.471 70 N N 2.122 120.823 118.700 0.002 0.000 2.037 70 N HA -0.116 4.624 4.740 0.000 0.000 0.196 70 N C -0.564 174.951 175.510 0.008 0.000 1.034 70 N CA 2.675 55.731 53.050 0.010 0.000 0.861 70 N CB -1.863 36.629 38.487 0.009 0.000 1.039 70 N HN 0.466 nan 8.380 nan 0.000 0.427 71 P HA 0.104 nan 4.420 nan 0.000 0.229 71 P C 0.547 177.855 177.300 0.013 0.000 1.160 71 P CA 0.687 63.791 63.100 0.006 0.000 0.777 71 P CB 0.106 31.809 31.700 0.005 0.000 0.814 72 C N -1.462 117.850 119.300 0.020 0.000 2.512 72 C HA 0.176 4.636 4.460 0.000 0.000 0.276 72 C C 1.023 176.065 174.990 0.088 0.000 1.368 72 C CA 0.019 59.075 59.018 0.063 0.000 1.755 72 C CB -0.545 27.217 27.740 0.036 0.000 2.008 72 C HN 0.094 nan 8.230 nan 0.000 0.511 73 I N 2.009 122.605 120.570 0.043 0.000 2.330 73 I HA 0.269 4.439 4.170 0.000 0.000 0.286 73 I C 1.321 177.423 176.117 -0.025 0.000 1.025 73 I CA 0.128 61.443 61.300 0.025 0.000 1.197 73 I CB 0.284 38.333 38.000 0.081 0.000 1.358 73 I HN 0.242 nan 8.210 nan 0.000 0.467 74 G N 4.605 113.345 108.800 -0.099 0.000 2.603 74 G HA2 0.325 4.286 3.960 0.000 0.000 0.214 74 G HA3 0.325 4.286 3.960 0.000 0.000 0.214 74 G C 0.623 175.474 174.900 -0.081 0.000 1.140 74 G CA 0.385 45.423 45.100 -0.104 0.000 0.800 74 G HN 0.720 nan 8.290 nan 0.000 0.533 75 G N -1.555 107.204 108.800 -0.068 0.000 2.698 75 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 75 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 75 G C -2.122 172.871 174.900 0.155 0.000 1.437 75 G CA -0.394 44.747 45.100 0.069 0.000 0.852 75 G HN 0.367 nan 8.290 nan 0.000 0.499 76 V N 1.417 121.487 119.914 0.259 0.000 2.525 76 V HA 0.436 4.556 4.120 0.000 0.000 0.299 76 V C -0.157 175.991 176.094 0.091 0.000 1.034 76 V CA -0.583 61.799 62.300 0.136 0.000 0.863 76 V CB 1.503 33.337 31.823 0.018 0.000 0.999 76 V HN 0.675 nan 8.190 nan 0.000 0.423 77 I N 5.762 126.383 120.570 0.084 0.000 2.365 77 I HA 0.465 4.635 4.170 0.000 0.000 0.291 77 I C -0.380 175.684 176.117 -0.087 0.000 1.004 77 I CA -0.176 61.097 61.300 -0.045 0.000 1.311 77 I CB 0.963 39.002 38.000 0.066 0.000 1.401 77 I HN 0.347 nan 8.210 nan 0.000 0.491 78 L N 5.268 126.396 121.223 -0.158 0.000 2.323 78 L HA 0.537 4.878 4.340 0.000 0.000 0.265 78 L C -0.576 176.271 176.870 -0.038 0.000 1.012 78 L CA -0.808 53.966 54.840 -0.110 0.000 0.820 78 L CB 2.160 44.115 42.059 -0.173 0.000 1.334 78 L HN 0.399 nan 8.230 nan 0.000 0.427 79 F N -0.337 119.548 119.950 -0.110 0.000 2.377 79 F HA 0.268 4.806 4.527 0.019 0.000 0.328 79 F C 1.408 177.206 175.800 -0.004 0.000 1.094 79 F CA -0.115 57.858 58.000 -0.045 0.000 1.093 79 F CB 0.894 39.894 39.000 -0.001 0.000 1.214 79 F HN 0.542 nan 8.300 nan 0.000 0.518 80 H N 1.857 120.381 119.070 -0.909 0.000 2.272 80 H HA -0.267 4.288 4.556 -0.002 0.000 0.289 80 H C 2.173 177.383 175.328 -0.197 0.000 1.100 80 H CA 2.778 58.518 56.048 -0.513 0.000 1.209 80 H CB -0.150 29.291 29.762 -0.535 0.000 1.348 80 H HN 0.828 nan 8.280 nan 0.000 0.481 81 E N -1.006 119.107 120.200 -0.145 0.000 2.086 81 E HA -0.224 4.126 4.350 0.000 0.000 0.200 81 E C 1.977 178.665 176.600 0.146 0.000 1.012 81 E CA 2.155 58.646 56.400 0.151 0.000 0.812 81 E CB -0.180 29.709 29.700 0.314 0.000 0.743 81 E HN 0.614 nan 8.360 nan 0.000 0.453 82 T N 1.334 115.970 114.554 0.136 0.000 2.833 82 T HA -0.142 4.208 4.350 0.000 0.000 0.269 82 T C 1.757 176.504 174.700 0.079 0.000 1.054 82 T CA 0.978 63.165 62.100 0.146 0.000 1.135 82 T CB -0.240 68.654 68.868 0.045 0.000 0.869 82 T HN 0.134 nan 8.240 nan 0.000 0.466 83 L N 0.236 121.357 121.223 -0.169 0.000 2.191 83 L HA -0.033 4.307 4.340 0.000 0.000 0.212 83 L C 1.003 177.525 176.870 -0.580 0.000 1.103 83 L CA 1.611 56.194 54.840 -0.429 0.000 0.769 83 L CB -0.437 41.188 42.059 -0.723 0.000 0.908 83 L HN 0.298 nan 8.230 nan 0.000 0.438 84 Y N -1.218 119.041 120.300 -0.068 0.000 2.607 84 Y HA 0.354 4.904 4.550 -0.000 0.000 0.266 84 Y C 0.762 176.636 175.900 -0.043 0.000 1.178 84 Y CA -0.593 57.467 58.100 -0.066 0.000 1.226 84 Y CB -0.154 38.244 38.460 -0.104 0.000 1.144 84 Y HN 0.215 nan 8.280 nan 0.000 0.528 85 Q N 0.606 120.448 119.800 0.069 0.000 2.193 85 Q HA 0.479 4.819 4.340 0.000 0.000 0.246 85 Q C -0.561 175.119 176.000 -0.533 0.000 0.959 85 Q CA -0.798 54.972 55.803 -0.054 0.000 0.904 85 Q CB 1.761 30.625 28.738 0.210 0.000 1.238 85 Q HN 0.154 nan 8.270 nan 0.000 0.469 86 K N 0.127 120.148 120.400 -0.632 0.000 2.328 86 K HA 0.652 4.972 4.320 0.000 0.000 0.246 86 K C -0.951 175.141 176.600 -0.847 0.000 0.955 86 K CA -0.692 55.144 56.287 -0.753 0.000 0.817 86 K CB 1.881 34.186 32.500 -0.325 0.000 1.208 86 K HN 0.632 nan 8.250 nan 0.000 0.432 87 A N 0.831 123.237 122.820 -0.690 0.000 2.280 87 A HA 0.073 4.393 4.320 0.000 0.000 0.268 87 A C 0.401 177.908 177.584 -0.127 0.000 1.111 87 A CA -0.128 51.748 52.037 -0.269 0.000 0.814 87 A CB 0.047 19.007 19.000 -0.067 0.000 1.093 87 A HN 0.834 nan 8.150 nan 0.000 0.498 88 D N 0.040 120.423 120.400 -0.028 0.000 2.265 88 D HA -0.133 4.507 4.640 0.000 0.000 0.208 88 D C 0.707 177.000 176.300 -0.011 0.000 0.977 88 D CA 1.730 55.732 54.000 0.004 0.000 0.871 88 D CB -0.152 40.676 40.800 0.047 0.000 0.925 88 D HN 0.701 nan 8.370 nan 0.000 0.485 89 D N -1.304 119.080 120.400 -0.026 0.000 2.325 89 D HA 0.151 4.791 4.640 0.000 0.000 0.225 89 D C 1.527 177.803 176.300 -0.040 0.000 1.096 89 D CA 0.552 54.538 54.000 -0.023 0.000 0.844 89 D CB -0.093 40.698 40.800 -0.015 0.000 0.925 89 D HN 0.154 nan 8.370 nan 0.000 0.513 90 G N 0.402 109.162 108.800 -0.067 0.000 2.205 90 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 90 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 90 G C 0.302 175.143 174.900 -0.099 0.000 0.980 90 G CA -0.093 44.960 45.100 -0.078 0.000 0.632 90 G HN 0.452 nan 8.290 nan 0.000 0.533 91 R N 1.214 121.651 120.500 -0.105 0.000 2.347 91 R HA 0.369 4.709 4.340 0.000 0.000 0.304 91 R C -2.442 173.753 176.300 -0.175 0.000 1.072 91 R CA -1.560 54.480 56.100 -0.100 0.000 0.980 91 R CB 0.532 30.798 30.300 -0.057 0.000 0.986 91 R HN 0.140 nan 8.270 nan 0.000 0.448 92 P HA -0.059 nan 4.420 nan 0.000 0.266 92 P C 0.179 177.405 177.300 -0.123 0.000 1.195 92 P CA 0.087 63.080 63.100 -0.179 0.000 0.768 92 P CB 0.342 31.987 31.700 -0.091 0.000 0.838 93 F N 3.727 123.627 119.950 -0.083 0.000 2.154 93 F HA -0.129 4.404 4.527 0.010 0.000 0.301 93 F C -0.540 175.198 175.800 -0.104 0.000 1.087 93 F CA 1.748 59.688 58.000 -0.100 0.000 1.274 93 F CB -2.582 36.347 39.000 -0.118 0.000 1.009 93 F HN 0.446 nan 8.300 nan 0.000 0.485 94 P HA -0.207 nan 4.420 nan 0.000 0.216 94 P C 1.706 179.008 177.300 0.004 0.000 1.153 94 P CA 1.623 64.714 63.100 -0.014 0.000 0.848 94 P CB -0.151 31.505 31.700 -0.074 0.000 0.787 95 Q N -0.204 119.597 119.800 0.002 0.000 2.119 95 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 95 Q C 1.856 177.867 176.000 0.019 0.000 0.972 95 Q CA 1.410 57.215 55.803 0.003 0.000 0.847 95 Q CB -0.413 28.319 28.738 -0.010 0.000 0.903 95 Q HN 0.018 nan 8.270 nan 0.000 0.433 96 V N 0.964 120.904 119.914 0.043 0.000 2.295 96 V HA -0.295 3.825 4.120 0.000 0.000 0.246 96 V C 2.272 178.390 176.094 0.041 0.000 1.049 96 V CA 1.765 64.099 62.300 0.058 0.000 1.024 96 V CB -0.490 31.413 31.823 0.133 0.000 0.648 96 V HN 0.392 nan 8.190 nan 0.000 0.447 97 I N -0.374 120.218 120.570 0.038 0.000 2.179 97 I HA -0.275 3.895 4.170 0.000 0.000 0.242 97 I C 2.574 178.705 176.117 0.023 0.000 1.088 97 I CA 1.754 63.066 61.300 0.020 0.000 1.357 97 I CB -0.445 37.558 38.000 0.006 0.000 1.051 97 I HN 0.265 nan 8.210 nan 0.000 0.409 98 K N 0.726 121.138 120.400 0.021 0.000 2.057 98 K HA -0.167 4.153 4.320 0.000 0.000 0.207 98 K C 2.227 178.838 176.600 0.019 0.000 1.049 98 K CA 1.900 58.199 56.287 0.021 0.000 0.931 98 K CB -0.337 32.173 32.500 0.016 0.000 0.714 98 K HN 0.407 nan 8.250 nan 0.000 0.440 99 S N 1.333 117.043 115.700 0.017 0.000 2.440 99 S HA -0.135 4.335 4.470 0.000 0.000 0.238 99 S C 1.457 176.067 174.600 0.016 0.000 1.010 99 S CA 1.107 59.316 58.200 0.015 0.000 0.972 99 S CB -0.146 63.062 63.200 0.014 0.000 0.774 99 S HN 0.237 nan 8.310 nan 0.000 0.501 100 K N 0.684 121.096 120.400 0.019 0.000 2.410 100 K HA 0.335 4.655 4.320 0.000 0.000 0.200 100 K C 1.041 177.652 176.600 0.019 0.000 1.023 100 K CA 0.299 56.597 56.287 0.019 0.000 1.149 100 K CB 0.079 32.593 32.500 0.024 0.000 0.859 100 K HN 0.505 nan 8.250 nan 0.000 0.514 101 G N 1.065 109.876 108.800 0.018 0.000 2.136 101 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 101 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 101 G C 0.245 175.156 174.900 0.019 0.000 0.989 101 G CA -0.121 44.989 45.100 0.016 0.000 0.682 101 G HN 0.476 nan 8.290 nan 0.000 0.522 102 G N -1.115 107.702 108.800 0.028 0.000 2.410 102 G HA2 0.696 4.656 3.960 0.000 0.000 0.330 102 G HA3 0.696 4.656 3.960 0.000 0.000 0.330 102 G C -0.105 174.833 174.900 0.063 0.000 1.142 102 G CA -0.150 44.973 45.100 0.039 0.000 0.902 102 G HN 0.855 nan 8.290 nan 0.000 0.491 103 V N 1.072 121.046 119.914 0.101 0.000 2.567 103 V HA 0.265 4.385 4.120 0.000 0.000 0.289 103 V C 0.325 176.581 176.094 0.271 0.000 1.049 103 V CA -0.590 61.816 62.300 0.176 0.000 0.969 103 V CB 1.534 33.476 31.823 0.198 0.000 0.995 103 V HN 0.472 nan 8.190 nan 0.000 0.471 104 V N 3.803 123.796 119.914 0.132 0.000 2.465 104 V HA 0.696 4.816 4.120 0.000 0.000 0.279 104 V C 0.759 176.600 176.094 -0.422 0.000 1.045 104 V CA 0.048 62.312 62.300 -0.060 0.000 0.938 104 V CB 1.184 32.946 31.823 -0.102 0.000 0.986 104 V HN 1.021 nan 8.190 nan 0.000 0.467 105 G N 3.563 111.823 108.800 -0.899 0.000 2.498 105 G HA2 0.728 4.688 3.960 0.000 0.000 0.312 105 G HA3 0.728 4.688 3.960 0.000 0.000 0.312 105 G C -1.610 172.803 174.900 -0.812 0.000 1.230 105 G CA -0.573 43.462 45.100 -1.775 0.000 0.968 105 G HN 0.593 nan 8.290 nan 0.000 0.481 106 I N 0.202 120.385 120.570 -0.645 0.000 2.499 106 I HA 0.434 4.604 4.170 0.000 0.000 0.288 106 I C -0.161 175.794 176.117 -0.270 0.000 1.048 106 I CA -1.260 59.753 61.300 -0.480 0.000 1.062 106 I CB 1.887 39.437 38.000 -0.750 0.000 1.238 106 I HN 0.344 nan 8.210 nan 0.000 0.426 107 K N 6.343 126.651 120.400 -0.154 0.000 2.322 107 K HA 0.298 4.618 4.320 0.000 0.000 0.283 107 K C 0.307 176.903 176.600 -0.006 0.000 1.042 107 K CA 0.177 56.450 56.287 -0.023 0.000 0.958 107 K CB 1.010 33.538 32.500 0.047 0.000 0.984 107 K HN 0.635 nan 8.250 nan 0.000 0.473 108 V N -0.103 119.852 119.914 0.070 0.000 3.432 108 V HA 0.092 4.212 4.120 0.000 0.000 0.298 108 V C 0.166 176.294 176.094 0.055 0.000 1.464 108 V CA -0.071 62.324 62.300 0.159 0.000 1.046 108 V CB -0.397 31.639 31.823 0.354 0.000 0.887 108 V HN 0.791 nan 8.190 nan 0.000 0.441 109 D N 0.803 121.063 120.400 -0.234 0.000 2.357 109 D HA 0.220 4.860 4.640 0.000 0.000 0.242 109 D C 0.251 176.308 176.300 -0.405 0.000 1.153 109 D CA -0.266 53.266 54.000 -0.780 0.000 0.918 109 D CB 0.820 40.741 40.800 -1.464 0.000 1.181 109 D HN 0.247 nan 8.370 nan 0.000 0.435 110 K N 0.831 120.981 120.400 -0.416 0.000 2.699 110 K HA 0.426 4.746 4.320 0.000 0.000 0.210 110 K C 0.220 176.703 176.600 -0.195 0.000 1.076 110 K CA -0.288 55.885 56.287 -0.190 0.000 1.109 110 K CB 0.485 32.925 32.500 -0.101 0.000 0.862 110 K HN 0.734 nan 8.250 nan 0.000 0.470 111 G N 0.715 109.349 108.800 -0.278 0.000 2.795 111 G HA2 -0.234 3.726 3.960 0.000 0.000 0.664 111 G HA3 -0.234 3.726 3.960 0.000 0.000 0.664 111 G C -0.258 174.519 174.900 -0.206 0.000 1.381 111 G CA -0.550 44.418 45.100 -0.220 0.000 0.853 111 G HN 0.220 nan 8.290 nan 0.000 0.545 112 V N -1.683 118.139 119.914 -0.153 0.000 2.904 112 V HA 0.880 5.000 4.120 0.000 0.000 0.305 112 V C 0.996 177.054 176.094 -0.061 0.000 1.067 112 V CA 0.128 62.366 62.300 -0.103 0.000 1.044 112 V CB 1.197 32.968 31.823 -0.086 0.000 1.050 112 V HN 2.260 nan 8.190 nan 0.000 0.475 113 V N -0.496 119.400 119.914 -0.031 0.000 2.925 113 V HA 0.748 4.868 4.120 0.000 0.000 0.311 113 V C -2.749 173.345 176.094 0.001 0.000 1.104 113 V CA -2.238 60.056 62.300 -0.011 0.000 0.954 113 V CB 1.829 33.652 31.823 -0.001 0.000 1.022 113 V HN 0.894 nan 8.190 nan 0.000 0.427 114 P HA 0.329 nan 4.420 nan 0.000 0.275 114 P C -0.798 176.511 177.300 0.014 0.000 1.227 114 P CA -0.135 62.972 63.100 0.011 0.000 0.781 114 P CB 1.193 32.902 31.700 0.015 0.000 0.906 115 L N 2.610 123.842 121.223 0.015 0.000 2.255 115 L HA 0.391 4.731 4.340 0.000 0.000 0.289 115 L C 1.037 177.916 176.870 0.015 0.000 1.046 115 L CA -0.815 54.035 54.840 0.016 0.000 0.816 115 L CB 0.922 42.990 42.059 0.016 0.000 1.197 115 L HN 0.430 nan 8.230 nan 0.000 0.427 116 A N 2.616 125.444 122.820 0.014 0.000 2.483 116 A HA 0.456 4.776 4.320 0.000 0.000 0.238 116 A C 1.256 178.846 177.584 0.010 0.000 1.070 116 A CA 0.641 52.686 52.037 0.013 0.000 0.770 116 A CB 0.129 19.137 19.000 0.012 0.000 1.008 116 A HN 1.121 nan 8.150 nan 0.000 0.497 117 G N 0.763 109.568 108.800 0.009 0.000 2.159 117 G HA2 -0.115 3.845 3.960 0.000 0.000 0.256 117 G HA3 -0.115 3.845 3.960 0.000 0.000 0.256 117 G C 0.451 175.353 174.900 0.003 0.000 0.977 117 G CA 1.272 46.375 45.100 0.004 0.000 0.652 117 G HN 2.265 nan 8.290 nan 0.000 0.531 118 T N -2.718 111.841 114.554 0.009 0.000 2.926 118 T HA 0.611 4.961 4.350 0.000 0.000 0.289 118 T C -0.055 174.655 174.700 0.016 0.000 1.054 118 T CA -0.209 61.898 62.100 0.011 0.000 1.015 118 T CB 1.940 70.815 68.868 0.013 0.000 1.167 118 T HN 0.252 nan 8.240 nan 0.000 0.526 119 N N 0.271 118.986 118.700 0.024 0.000 3.124 119 N HA 0.378 5.118 4.740 0.000 0.000 0.284 119 N C 1.223 176.733 175.510 0.001 0.000 1.209 119 N CA 0.750 53.815 53.050 0.026 0.000 1.149 119 N CB -0.967 37.556 38.487 0.059 0.000 1.434 119 N HN 1.212 nan 8.380 nan 0.000 0.529 120 G N 0.988 109.791 108.800 0.006 0.000 2.179 120 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 120 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 120 G C -0.124 174.774 174.900 -0.002 0.000 1.010 120 G CA 0.158 45.260 45.100 0.003 0.000 0.736 120 G HN 0.578 nan 8.290 nan 0.000 0.513 121 E N 0.029 120.231 120.200 0.002 0.000 2.314 121 E HA 0.635 4.986 4.350 0.000 0.000 0.262 121 E C 0.725 177.328 176.600 0.005 0.000 1.093 121 E CA 0.176 56.577 56.400 0.002 0.000 0.908 121 E CB 1.080 30.783 29.700 0.006 0.000 1.091 121 E HN 0.457 nan 8.360 nan 0.000 0.425 122 T N -1.946 112.610 114.554 0.003 0.000 2.865 122 T HA 0.565 4.915 4.350 0.000 0.000 0.294 122 T C -0.266 174.442 174.700 0.014 0.000 1.119 122 T CA -0.778 61.325 62.100 0.004 0.000 1.007 122 T CB 1.984 70.847 68.868 -0.009 0.000 1.225 122 T HN 0.392 nan 8.240 nan 0.000 0.515 123 T N -0.616 113.951 114.554 0.021 0.000 2.831 123 T HA 0.713 5.063 4.350 0.000 0.000 0.287 123 T C -1.106 173.620 174.700 0.043 0.000 1.070 123 T CA -0.438 61.692 62.100 0.049 0.000 1.010 123 T CB 1.706 70.612 68.868 0.063 0.000 1.264 123 T HN 0.866 nan 8.240 nan 0.000 0.532 124 T N 2.027 116.645 114.554 0.106 0.000 2.863 124 T HA 0.573 4.924 4.350 0.000 0.000 0.285 124 T C -0.675 174.095 174.700 0.117 0.000 1.009 124 T CA -0.724 61.387 62.100 0.020 0.000 0.989 124 T CB 1.575 70.388 68.868 -0.092 0.000 1.004 124 T HN 0.733 nan 8.240 nan 0.000 0.455 125 Q N 0.639 120.398 119.800 -0.068 0.000 2.252 125 Q HA 0.769 5.109 4.340 0.000 0.000 0.256 125 Q C 0.469 176.397 176.000 -0.121 0.000 1.020 125 Q CA -1.021 54.801 55.803 0.032 0.000 0.913 125 Q CB 1.431 30.177 28.738 0.012 0.000 1.286 125 Q HN 0.867 nan 8.270 nan 0.000 0.480 126 G N -0.301 108.579 108.800 0.133 0.000 2.276 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.177 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.177 126 G C 0.298 175.455 174.900 0.429 0.000 1.017 126 G CA 0.009 45.198 45.100 0.149 0.000 0.750 126 G HN 0.486 nan 8.290 nan 0.000 0.506 127 L N 0.530 122.003 121.223 0.416 0.000 2.270 127 L HA 0.199 4.539 4.340 0.000 0.000 0.210 127 L C 0.527 177.499 176.870 0.171 0.000 1.104 127 L CA 0.159 55.167 54.840 0.280 0.000 0.804 127 L CB -0.233 41.930 42.059 0.173 0.000 0.937 127 L HN 0.051 nan 8.230 nan 0.000 0.450 128 D N 1.398 121.881 120.400 0.138 0.000 2.472 128 D HA 0.181 4.821 4.640 0.000 0.000 0.248 128 D C 1.252 177.598 176.300 0.076 0.000 1.174 128 D CA 1.163 55.215 54.000 0.087 0.000 0.883 128 D CB 0.750 41.589 40.800 0.065 0.000 1.149 128 D HN 0.292 nan 8.370 nan 0.000 0.488 129 G N 2.139 110.973 108.800 0.057 0.000 2.187 129 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 129 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 129 G C 1.002 175.935 174.900 0.055 0.000 1.000 129 G CA 0.545 45.669 45.100 0.039 0.000 0.718 129 G HN 0.512 nan 8.290 nan 0.000 0.519 130 L N 0.956 122.236 121.223 0.096 0.000 2.083 130 L HA 0.118 4.458 4.340 0.000 0.000 0.209 130 L C 2.717 179.646 176.870 0.100 0.000 1.083 130 L CA 2.982 57.905 54.840 0.138 0.000 0.752 130 L CB -0.749 41.429 42.059 0.199 0.000 0.899 130 L HN 0.381 nan 8.230 nan 0.000 0.433 131 S N -0.729 115.009 115.700 0.064 0.000 2.359 131 S HA -0.216 4.254 4.470 0.000 0.000 0.224 131 S C 1.858 176.473 174.600 0.025 0.000 1.035 131 S CA 1.621 59.847 58.200 0.043 0.000 1.018 131 S CB -0.202 63.015 63.200 0.028 0.000 0.876 131 S HN 0.597 nan 8.310 nan 0.000 0.448 132 E N 0.906 121.110 120.200 0.007 0.000 2.106 132 E HA -0.013 4.337 4.350 0.000 0.000 0.192 132 E C 2.355 178.915 176.600 -0.066 0.000 0.984 132 E CA 0.956 57.342 56.400 -0.023 0.000 0.806 132 E CB -0.192 29.491 29.700 -0.028 0.000 0.750 132 E HN 0.465 nan 8.360 nan 0.000 0.458 133 R N -0.278 120.176 120.500 -0.076 0.000 2.081 133 R HA -0.091 4.249 4.340 0.000 0.000 0.235 133 R C 2.369 178.541 176.300 -0.213 0.000 1.131 133 R CA 1.442 57.401 56.100 -0.234 0.000 0.960 133 R CB -0.667 29.568 30.300 -0.109 0.000 0.856 133 R HN 0.253 nan 8.270 nan 0.000 0.436 134 C N 0.089 119.425 119.300 0.059 0.000 2.429 134 C HA -0.064 4.396 4.460 0.000 0.000 0.277 134 C C 2.946 177.996 174.990 0.101 0.000 1.262 134 C CA 0.737 59.861 59.018 0.176 0.000 1.733 134 C CB -0.956 26.873 27.740 0.149 0.000 2.010 134 C HN 0.607 nan 8.230 nan 0.000 0.483 135 A N -0.096 122.745 122.820 0.035 0.000 1.908 135 A HA -0.272 4.048 4.320 0.000 0.000 0.218 135 A C 2.061 179.656 177.584 0.019 0.000 1.181 135 A CA 2.290 54.342 52.037 0.025 0.000 0.627 135 A CB -0.671 18.332 19.000 0.006 0.000 0.818 135 A HN 0.602 nan 8.150 nan 0.000 0.445 136 Q N -1.434 118.345 119.800 -0.036 0.000 2.083 136 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 136 Q C 1.741 177.774 176.000 0.057 0.000 0.969 136 Q CA 1.812 57.592 55.803 -0.038 0.000 0.838 136 Q CB -0.535 28.122 28.738 -0.135 0.000 0.900 136 Q HN 0.680 nan 8.270 nan 0.000 0.436 137 Y N 0.371 120.719 120.300 0.080 0.000 2.224 137 Y HA -0.151 4.401 4.550 0.004 0.000 0.289 137 Y C 2.184 178.088 175.900 0.006 0.000 1.146 137 Y CA 1.498 59.624 58.100 0.043 0.000 1.182 137 Y CB -0.564 37.912 38.460 0.027 0.000 0.983 137 Y HN 0.122 nan 8.280 nan 0.000 0.524 138 K N 0.944 121.451 120.400 0.178 0.000 2.026 138 K HA -0.162 4.159 4.320 0.000 0.000 0.208 138 K C 1.825 178.469 176.600 0.073 0.000 1.048 138 K CA 1.696 58.043 56.287 0.100 0.000 0.929 138 K CB -0.191 32.357 32.500 0.081 0.000 0.713 138 K HN 0.162 nan 8.250 nan 0.000 0.439 139 K N 0.159 120.602 120.400 0.072 0.000 2.147 139 K HA -0.099 4.221 4.320 0.000 0.000 0.205 139 K C 0.717 177.353 176.600 0.061 0.000 1.049 139 K CA 1.383 57.703 56.287 0.056 0.000 0.936 139 K CB -0.014 32.514 32.500 0.047 0.000 0.722 139 K HN 0.223 nan 8.250 nan 0.000 0.446 140 D N -0.663 119.789 120.400 0.086 0.000 2.319 140 D HA 0.064 4.704 4.640 0.000 0.000 0.230 140 D C 0.900 177.197 176.300 -0.004 0.000 1.094 140 D CA 0.552 54.593 54.000 0.068 0.000 0.856 140 D CB 0.831 41.716 40.800 0.142 0.000 0.915 140 D HN 0.422 nan 8.370 nan 0.000 0.517 141 G N 0.142 108.945 108.800 0.006 0.000 2.184 141 G HA2 -0.160 3.800 3.960 0.000 0.000 0.206 141 G HA3 -0.160 3.800 3.960 0.000 0.000 0.206 141 G C 0.491 175.369 174.900 -0.037 0.000 0.995 141 G CA -0.040 45.049 45.100 -0.018 0.000 0.651 141 G HN 0.559 nan 8.290 nan 0.000 0.511 142 A N 0.167 122.961 122.820 -0.044 0.000 2.331 142 A HA 0.663 4.983 4.320 0.000 0.000 0.283 142 A C 0.680 178.253 177.584 -0.019 0.000 1.142 142 A CA 0.431 52.410 52.037 -0.098 0.000 0.812 142 A CB 0.572 19.472 19.000 -0.167 0.000 1.074 142 A HN 0.105 nan 8.150 nan 0.000 0.497 143 D N 0.342 120.747 120.400 0.007 0.000 2.479 143 D HA 0.211 4.851 4.640 0.000 0.000 0.216 143 D C -0.340 176.088 176.300 0.214 0.000 1.110 143 D CA 0.847 54.917 54.000 0.116 0.000 0.841 143 D CB 0.418 41.311 40.800 0.154 0.000 1.040 143 D HN 0.555 nan 8.370 nan 0.000 0.505 144 F N -0.000 119.956 119.950 0.010 0.000 2.664 144 F HA 0.803 5.327 4.527 -0.004 0.000 0.317 144 F C -1.336 174.484 175.800 0.035 0.000 1.108 144 F CA -1.508 56.504 58.000 0.020 0.000 0.957 144 F CB 1.213 40.218 39.000 0.007 0.000 1.365 144 F HN -0.189 nan 8.300 nan 0.000 0.475 145 A N 1.515 124.468 122.820 0.222 0.000 2.530 145 A HA 0.839 5.159 4.320 0.000 0.000 0.288 145 A C -1.648 176.154 177.584 0.363 0.000 1.172 145 A CA -0.969 51.163 52.037 0.159 0.000 0.733 145 A CB 2.169 21.328 19.000 0.265 0.000 1.320 145 A HN 0.891 nan 8.150 nan 0.000 0.419 146 K N 0.381 120.951 120.400 0.283 0.000 2.498 146 K HA 0.437 4.757 4.320 0.000 0.000 0.254 146 K C -2.290 174.365 176.600 0.093 0.000 0.933 146 K CA -0.434 56.002 56.287 0.247 0.000 0.806 146 K CB 2.034 34.632 32.500 0.163 0.000 1.301 146 K HN 0.769 nan 8.250 nan 0.000 0.432 147 W N 5.431 126.524 121.300 -0.344 0.000 2.968 147 W HA 0.371 5.035 4.660 0.006 0.000 0.337 147 W C -1.715 174.610 176.519 -0.324 0.000 1.060 147 W CA -0.587 56.408 57.345 -0.583 0.000 1.240 147 W CB 1.334 29.852 29.460 -1.569 0.000 1.370 147 W HN 0.663 nan 8.180 nan 0.000 0.459 148 R N 5.171 125.538 120.500 -0.222 0.000 2.295 148 R HA 0.622 4.962 4.340 0.000 0.000 0.324 148 R C -1.170 175.079 176.300 -0.085 0.000 0.968 148 R CA 0.004 56.047 56.100 -0.094 0.000 0.837 148 R CB 0.856 31.082 30.300 -0.123 0.000 1.133 148 R HN 0.443 nan 8.270 nan 0.000 0.450 149 C N 3.866 123.199 119.300 0.056 0.000 2.435 149 C HA 0.624 5.084 4.460 0.000 0.000 0.333 149 C C -0.556 174.441 174.990 0.012 0.000 1.202 149 C CA -0.573 58.483 59.018 0.062 0.000 1.830 149 C CB 1.588 29.401 27.740 0.122 0.000 2.326 149 C HN 0.562 nan 8.230 nan 0.000 0.507 150 V N 4.407 124.319 119.914 -0.004 0.000 2.531 150 V HA 0.554 4.674 4.120 0.000 0.000 0.301 150 V C -0.418 175.673 176.094 -0.005 0.000 1.034 150 V CA -0.285 62.008 62.300 -0.013 0.000 0.865 150 V CB 1.365 33.165 31.823 -0.038 0.000 0.995 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 L N 3.901 125.124 121.223 -0.001 0.000 2.341 151 L HA 0.719 5.060 4.340 0.000 0.000 0.267 151 L C -0.426 176.441 176.870 -0.005 0.000 1.009 151 L CA -0.738 54.100 54.840 -0.003 0.000 0.819 151 L CB 2.407 44.464 42.059 -0.003 0.000 1.323 151 L HN 0.542 nan 8.230 nan 0.000 0.425 152 K N 1.891 122.282 120.400 -0.014 0.000 2.427 152 K HA 0.583 4.903 4.320 0.000 0.000 0.252 152 K C -1.284 175.287 176.600 -0.049 0.000 0.931 152 K CA -0.580 55.696 56.287 -0.019 0.000 0.793 152 K CB 1.937 34.423 32.500 -0.023 0.000 1.211 152 K HN 0.490 nan 8.250 nan 0.000 0.426 153 I N 3.438 123.956 120.570 -0.086 0.000 2.352 153 I HA 0.358 4.528 4.170 0.000 0.000 0.290 153 I C 0.573 176.630 176.117 -0.101 0.000 1.036 153 I CA -0.072 61.129 61.300 -0.166 0.000 1.336 153 I CB 1.292 39.000 38.000 -0.487 0.000 1.407 153 I HN 0.790 nan 8.210 nan 0.000 0.497 154 G N 4.256 113.005 108.800 -0.084 0.000 2.749 154 G HA2 0.243 4.203 3.960 0.000 0.000 0.300 154 G HA3 0.243 4.203 3.960 0.000 0.000 0.300 154 G C 0.182 175.014 174.900 -0.114 0.000 1.352 154 G CA -0.228 44.821 45.100 -0.085 0.000 0.789 154 G HN 0.404 nan 8.290 nan 0.000 0.509 155 E N -0.162 119.915 120.200 -0.205 0.000 2.110 155 E HA -0.087 4.263 4.350 0.000 0.000 0.193 155 E C 1.148 177.541 176.600 -0.346 0.000 0.988 155 E CA 1.205 57.404 56.400 -0.335 0.000 0.804 155 E CB 0.012 29.383 29.700 -0.547 0.000 0.745 155 E HN 0.510 nan 8.360 nan 0.000 0.458 156 H N -0.947 118.115 119.070 -0.013 0.000 2.784 156 H HA 0.206 4.762 4.556 0.000 0.000 0.273 156 H C 0.282 175.604 175.328 -0.010 0.000 1.112 156 H CA 0.302 56.346 56.048 -0.008 0.000 1.162 156 H CB 0.522 30.279 29.762 -0.008 0.000 1.586 156 H HN 0.044 nan 8.280 nan 0.000 0.548 157 T N -0.801 113.781 114.554 0.048 0.000 2.907 157 T HA 0.435 4.785 4.350 0.000 0.000 0.292 157 T C -3.120 171.579 174.700 -0.003 0.000 1.043 157 T CA -2.288 59.825 62.100 0.023 0.000 1.003 157 T CB 3.308 72.174 68.868 -0.002 0.000 1.084 157 T HN -0.172 nan 8.240 nan 0.000 0.483 158 P HA 0.231 nan 4.420 nan 0.000 0.276 158 P C 0.127 177.443 177.300 0.026 0.000 1.230 158 P CA -0.244 62.861 63.100 0.009 0.000 0.776 158 P CB 0.867 32.566 31.700 -0.001 0.000 0.888 159 S N 1.928 117.645 115.700 0.028 0.000 2.614 159 S HA 0.366 4.836 4.470 0.000 0.000 0.265 159 S C 1.623 176.236 174.600 0.022 0.000 1.303 159 S CA -0.050 58.169 58.200 0.032 0.000 1.000 159 S CB 0.583 63.800 63.200 0.028 0.000 0.935 159 S HN 0.509 nan 8.310 nan 0.000 0.551 160 A N 0.860 123.693 122.820 0.022 0.000 1.908 160 A HA -0.065 4.255 4.320 0.000 0.000 0.218 160 A C 2.049 179.640 177.584 0.012 0.000 1.181 160 A CA 1.722 53.769 52.037 0.017 0.000 0.627 160 A CB -1.106 17.904 19.000 0.017 0.000 0.818 160 A HN 0.978 nan 8.150 nan 0.000 0.445 161 L N -0.255 120.976 121.223 0.013 0.000 2.017 161 L HA -0.060 4.280 4.340 0.000 0.000 0.208 161 L C 2.654 179.532 176.870 0.013 0.000 1.073 161 L CA 2.355 57.202 54.840 0.012 0.000 0.745 161 L CB -0.846 41.220 42.059 0.012 0.000 0.894 161 L HN 0.330 nan 8.230 nan 0.000 0.432 162 A N -0.198 122.630 122.820 0.013 0.000 1.908 162 A HA -0.190 4.130 4.320 0.000 0.000 0.218 162 A C 2.280 179.870 177.584 0.009 0.000 1.181 162 A CA 2.195 54.239 52.037 0.012 0.000 0.627 162 A CB -0.918 18.088 19.000 0.011 0.000 0.818 162 A HN 0.548 nan 8.150 nan 0.000 0.445 163 I N -1.052 119.521 120.570 0.004 0.000 2.163 163 I HA -0.261 3.909 4.170 0.000 0.000 0.240 163 I C 2.775 178.889 176.117 -0.006 0.000 1.081 163 I CA 1.608 62.906 61.300 -0.004 0.000 1.353 163 I CB -0.353 37.643 38.000 -0.007 0.000 1.054 163 I HN 0.388 nan 8.210 nan 0.000 0.407 164 M N 0.986 120.586 119.600 -0.000 0.000 2.080 164 M HA -0.248 4.232 4.480 0.000 0.000 0.260 164 M C 2.231 178.532 176.300 0.002 0.000 1.068 164 M CA 2.168 57.469 55.300 0.001 0.000 1.109 164 M CB -0.748 31.856 32.600 0.008 0.000 1.342 164 M HN 0.171 nan 8.290 nan 0.000 0.405 165 E N 0.719 120.924 120.200 0.009 0.000 2.051 165 E HA -0.162 4.188 4.350 0.000 0.000 0.192 165 E C 1.659 178.265 176.600 0.011 0.000 0.991 165 E CA 1.935 58.344 56.400 0.015 0.000 0.799 165 E CB -0.577 29.137 29.700 0.024 0.000 0.748 165 E HN 0.566 nan 8.360 nan 0.000 0.449 166 N N 0.115 118.823 118.700 0.015 0.000 2.166 166 N HA -0.138 4.602 4.740 0.000 0.000 0.186 166 N C 1.666 177.163 175.510 -0.022 0.000 1.019 166 N CA 1.402 54.466 53.050 0.023 0.000 0.856 166 N CB -0.245 38.258 38.487 0.028 0.000 0.993 166 N HN 0.328 nan 8.380 nan 0.000 0.426 167 A N 1.223 124.017 122.820 -0.043 0.000 1.930 167 A HA -0.154 4.166 4.320 0.000 0.000 0.217 167 A C 2.118 179.626 177.584 -0.126 0.000 1.175 167 A CA 1.525 53.510 52.037 -0.086 0.000 0.627 167 A CB -0.673 18.287 19.000 -0.068 0.000 0.815 167 A HN 0.302 nan 8.150 nan 0.000 0.443 168 N N -0.463 118.184 118.700 -0.088 0.000 2.142 168 N HA -0.117 4.623 4.740 0.000 0.000 0.186 168 N C 1.523 176.895 175.510 -0.231 0.000 1.023 168 N CA 1.497 54.474 53.050 -0.121 0.000 0.852 168 N CB -0.261 38.222 38.487 -0.007 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 V N 0.311 120.136 119.914 -0.149 0.000 2.515 169 V HA -0.059 4.061 4.120 0.000 0.000 0.250 169 V C 1.968 177.806 176.094 -0.425 0.000 1.058 169 V CA 1.139 63.319 62.300 -0.199 0.000 1.064 169 V CB -0.327 31.495 31.823 -0.001 0.000 0.675 169 V HN 0.348 nan 8.190 nan 0.000 0.461 170 L N -0.125 120.889 121.223 -0.348 0.000 2.093 170 L HA -0.082 4.258 4.340 0.000 0.000 0.208 170 L C 2.723 179.405 176.870 -0.313 0.000 1.085 170 L CA 1.545 56.165 54.840 -0.367 0.000 0.755 170 L CB -0.718 41.224 42.059 -0.196 0.000 0.904 170 L HN 0.411 nan 8.230 nan 0.000 0.435 171 A N -0.391 122.192 122.820 -0.395 0.000 1.902 171 A HA -0.170 4.150 4.320 0.000 0.000 0.217 171 A C 2.368 179.627 177.584 -0.542 0.000 1.181 171 A CA 1.160 52.898 52.037 -0.499 0.000 0.623 171 A CB -0.348 18.206 19.000 -0.744 0.000 0.818 171 A HN 0.219 nan 8.150 nan 0.000 0.443 172 R N -1.307 118.854 120.500 -0.565 0.000 2.073 172 R HA -0.158 4.182 4.340 0.000 0.000 0.234 172 R C 2.121 178.255 176.300 -0.276 0.000 1.134 172 R CA 1.836 57.734 56.100 -0.336 0.000 0.952 172 R CB -1.240 28.921 30.300 -0.232 0.000 0.850 172 R HN 0.787 nan 8.270 nan 0.000 0.433 173 Y N 1.099 121.072 120.300 -0.546 0.000 2.128 173 Y HA -0.202 4.349 4.550 0.003 0.000 0.284 173 Y C 2.165 177.897 175.900 -0.280 0.000 1.154 173 Y CA 1.535 59.308 58.100 -0.546 0.000 1.149 173 Y CB -0.598 37.172 38.460 -1.150 0.000 0.976 173 Y HN 0.049 nan 8.280 nan 0.000 0.505 174 A N -0.323 122.064 122.820 -0.723 0.000 1.902 174 A HA -0.201 4.119 4.320 0.000 0.000 0.217 174 A C 2.540 179.919 177.584 -0.342 0.000 1.181 174 A CA 2.005 53.655 52.037 -0.644 0.000 0.623 174 A CB -1.494 17.292 19.000 -0.356 0.000 0.818 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 S N -0.346 115.220 115.700 -0.223 0.000 2.356 175 S HA -0.135 4.335 4.470 0.000 0.000 0.223 175 S C 1.919 176.472 174.600 -0.079 0.000 1.032 175 S CA 1.520 59.667 58.200 -0.088 0.000 1.005 175 S CB -0.517 62.674 63.200 -0.015 0.000 0.867 175 S HN 0.488 nan 8.310 nan 0.000 0.449 176 I N 0.912 121.420 120.570 -0.103 0.000 2.226 176 I HA -0.210 3.960 4.170 0.000 0.000 0.245 176 I C 2.591 178.676 176.117 -0.054 0.000 1.100 176 I CA 0.904 62.173 61.300 -0.051 0.000 1.374 176 I CB -0.563 37.425 38.000 -0.020 0.000 1.057 176 I HN 0.425 nan 8.210 nan 0.000 0.413 177 C N 0.406 119.624 119.300 -0.136 0.000 2.413 177 C HA -0.190 4.270 4.460 0.000 0.000 0.276 177 C C 2.826 177.789 174.990 -0.045 0.000 1.236 177 C CA 0.928 59.886 59.018 -0.101 0.000 1.735 177 C CB -1.115 26.478 27.740 -0.245 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.228 119.538 119.800 -0.057 0.000 2.291 178 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 178 Q C 2.143 178.149 176.000 0.009 0.000 0.970 178 Q CA 0.906 56.709 55.803 0.001 0.000 0.876 178 Q CB -0.237 28.516 28.738 0.026 0.000 0.935 178 Q HN 0.672 nan 8.270 nan 0.000 0.455 179 Q N 0.242 120.042 119.800 0.001 0.000 2.436 179 Q HA -0.034 4.306 4.340 0.000 0.000 0.209 179 Q C 0.255 176.262 176.000 0.013 0.000 0.965 179 Q CA 0.869 56.676 55.803 0.007 0.000 0.910 179 Q CB 0.156 28.899 28.738 0.008 0.000 0.980 179 Q HN 0.402 nan 8.270 nan 0.000 0.491 180 N N -1.140 117.572 118.700 0.019 0.000 2.282 180 N HA 0.223 4.963 4.740 0.000 0.000 0.240 180 N C 0.265 175.800 175.510 0.041 0.000 1.182 180 N CA 0.455 53.524 53.050 0.031 0.000 0.874 180 N CB 1.361 39.874 38.487 0.043 0.000 1.126 180 N HN 0.179 nan 8.380 nan 0.000 0.516 181 G N 0.691 109.514 108.800 0.038 0.000 2.179 181 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 181 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 181 G C -0.291 174.649 174.900 0.066 0.000 1.010 181 G CA -0.064 45.065 45.100 0.049 0.000 0.736 181 G HN 0.228 nan 8.290 nan 0.000 0.513 182 I N 0.752 121.360 120.570 0.064 0.000 2.378 182 I HA 0.352 4.522 4.170 0.000 0.000 0.291 182 I C 0.719 176.883 176.117 0.078 0.000 0.992 182 I CA -1.212 60.138 61.300 0.083 0.000 1.154 182 I CB 1.642 39.691 38.000 0.082 0.000 1.315 182 I HN -0.142 nan 8.210 nan 0.000 0.448 183 V N 9.306 129.297 119.914 0.129 0.000 2.439 183 V HA 0.181 4.301 4.120 0.000 0.000 0.271 183 V C -1.907 174.260 176.094 0.121 0.000 1.040 183 V CA -1.085 61.280 62.300 0.108 0.000 1.002 183 V CB 0.940 32.827 31.823 0.107 0.000 1.000 183 V HN 0.562 nan 8.190 nan 0.000 0.477 184 P HA 0.382 nan 4.420 nan 0.000 0.293 184 P C -0.648 176.728 177.300 0.128 0.000 1.300 184 P CA -0.345 62.755 63.100 -0.000 0.000 0.792 184 P CB 1.286 32.734 31.700 -0.420 0.000 0.925 185 I N 3.856 124.602 120.570 0.294 0.000 2.312 185 I HA 0.158 4.328 4.170 0.000 0.000 0.291 185 I C 0.341 176.617 176.117 0.265 0.000 1.031 185 I CA -0.894 60.525 61.300 0.199 0.000 1.293 185 I CB 1.436 39.552 38.000 0.193 0.000 1.403 185 I HN 0.023 nan 8.210 nan 0.000 0.484 186 V N 6.824 126.827 119.914 0.149 0.000 2.408 186 V HA 0.133 4.253 4.120 0.000 0.000 0.267 186 V C 0.388 176.513 176.094 0.053 0.000 1.047 186 V CA -0.315 62.059 62.300 0.122 0.000 0.937 186 V CB 1.057 32.872 31.823 -0.013 0.000 0.999 186 V HN 0.715 nan 8.190 nan 0.000 0.472 187 E N 8.202 128.447 120.200 0.075 0.000 2.256 187 E HA 0.339 4.689 4.350 0.000 0.000 0.243 187 E C -2.563 174.064 176.600 0.045 0.000 0.925 187 E CA -1.899 54.532 56.400 0.051 0.000 0.748 187 E CB 1.602 31.337 29.700 0.059 0.000 1.206 187 E HN 0.463 nan 8.360 nan 0.000 0.428 188 P HA 0.169 nan 4.420 nan 0.000 0.227 188 P C -0.782 176.530 177.300 0.020 0.000 1.815 188 P CA -0.304 62.804 63.100 0.012 0.000 1.134 188 P CB 0.208 31.895 31.700 -0.021 0.000 1.795 189 E N 3.452 123.668 120.200 0.027 0.000 2.290 189 E HA 0.209 4.559 4.350 0.000 0.000 0.277 189 E C -0.668 175.949 176.600 0.029 0.000 1.035 189 E CA -0.497 55.924 56.400 0.034 0.000 0.873 189 E CB 0.413 30.130 29.700 0.029 0.000 1.029 189 E HN 0.355 nan 8.360 nan 0.000 0.419 190 I N 6.399 126.993 120.570 0.041 0.000 2.307 190 I HA 0.157 4.327 4.170 0.000 0.000 0.289 190 I C 0.110 176.264 176.117 0.062 0.000 1.021 190 I CA -0.643 60.677 61.300 0.034 0.000 1.224 190 I CB 0.825 38.840 38.000 0.026 0.000 1.376 190 I HN 0.493 nan 8.210 nan 0.000 0.470 191 L N 8.465 129.724 121.223 0.059 0.000 2.506 191 L HA 0.080 4.420 4.340 0.000 0.000 0.281 191 L C -1.043 175.939 176.870 0.187 0.000 1.228 191 L CA -0.842 54.058 54.840 0.100 0.000 0.850 191 L CB 0.213 42.320 42.059 0.079 0.000 1.110 191 L HN 0.467 nan 8.230 nan 0.000 0.496 192 P HA 0.029 nan 4.420 nan 0.000 0.251 192 P C -0.331 177.204 177.300 0.391 0.000 1.223 192 P CA -0.070 63.233 63.100 0.338 0.000 0.796 192 P CB 0.124 32.024 31.700 0.334 0.000 1.068 193 D N 1.053 121.705 120.400 0.419 0.000 2.533 193 D HA 0.355 4.995 4.640 0.000 0.000 0.236 193 D C 1.328 177.822 176.300 0.323 0.000 1.137 193 D CA 1.850 56.084 54.000 0.390 0.000 0.867 193 D CB -0.083 40.910 40.800 0.322 0.000 1.170 193 D HN 0.267 nan 8.370 nan 0.000 0.474 194 G N 2.090 111.021 108.800 0.220 0.000 2.408 194 G HA2 0.058 4.018 3.960 0.000 0.000 0.682 194 G HA3 0.058 4.018 3.960 0.000 0.000 0.682 194 G C -0.556 174.354 174.900 0.016 0.000 1.303 194 G CA -0.235 44.977 45.100 0.187 0.000 0.966 194 G HN 0.543 nan 8.290 nan 0.000 0.560 195 D N -1.308 119.108 120.400 0.026 0.000 2.462 195 D HA 0.146 4.786 4.640 0.000 0.000 0.221 195 D C 1.009 177.264 176.300 -0.076 0.000 1.173 195 D CA 0.281 54.244 54.000 -0.061 0.000 0.831 195 D CB -0.387 40.408 40.800 -0.008 0.000 1.001 195 D HN 0.860 nan 8.370 nan 0.000 0.499 196 H N 0.203 119.289 119.070 0.027 0.000 2.757 196 H HA 0.267 4.822 4.556 -0.002 0.000 0.370 196 H C -0.041 175.312 175.328 0.041 0.000 1.172 196 H CA -0.163 55.902 56.048 0.027 0.000 1.426 196 H CB 0.570 30.347 29.762 0.024 0.000 1.438 196 H HN 0.118 nan 8.280 nan 0.000 0.612 197 D N 1.131 121.599 120.400 0.112 0.000 2.506 197 D HA 0.009 4.649 4.640 0.000 0.000 0.272 197 D C 1.423 177.744 176.300 0.034 0.000 1.214 197 D CA -0.858 53.202 54.000 0.100 0.000 1.067 197 D CB 0.744 41.655 40.800 0.186 0.000 1.117 197 D HN 0.418 nan 8.370 nan 0.000 0.578 198 L N -0.081 121.027 121.223 -0.192 0.000 2.012 198 L HA -0.151 4.189 4.340 0.000 0.000 0.210 198 L C 2.237 179.045 176.870 -0.104 0.000 1.073 198 L CA 2.260 56.882 54.840 -0.363 0.000 0.748 198 L CB -0.985 40.490 42.059 -0.973 0.000 0.891 198 L HN 0.673 nan 8.230 nan 0.000 0.431 199 K N -1.182 119.201 120.400 -0.029 0.000 2.147 199 K HA -0.239 4.081 4.320 0.000 0.000 0.205 199 K C 2.234 178.884 176.600 0.083 0.000 1.049 199 K CA 1.465 57.774 56.287 0.037 0.000 0.936 199 K CB -0.447 32.082 32.500 0.049 0.000 0.722 199 K HN 0.142 nan 8.250 nan 0.000 0.446 200 R N 1.403 121.958 120.500 0.092 0.000 2.066 200 R HA -0.090 4.250 4.340 0.000 0.000 0.232 200 R C 2.309 178.683 176.300 0.124 0.000 1.131 200 R CA 1.752 57.917 56.100 0.108 0.000 0.955 200 R CB -1.136 29.241 30.300 0.129 0.000 0.851 200 R HN 0.461 nan 8.270 nan 0.000 0.432 201 C N 0.369 119.755 119.300 0.144 0.000 2.429 201 C HA -0.054 4.406 4.460 0.000 0.000 0.277 201 C C 2.662 177.698 174.990 0.078 0.000 1.262 201 C CA 1.309 60.388 59.018 0.102 0.000 1.733 201 C CB -0.924 26.910 27.740 0.157 0.000 2.010 201 C HN 0.677 nan 8.230 nan 0.000 0.483 202 Q N -1.412 118.435 119.800 0.078 0.000 2.084 202 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 202 Q C 2.078 178.135 176.000 0.096 0.000 0.978 202 Q CA 2.186 58.032 55.803 0.071 0.000 0.844 202 Q CB -0.484 28.291 28.738 0.062 0.000 0.898 202 Q HN 0.868 nan 8.270 nan 0.000 0.426 203 Y N 0.236 120.542 120.300 0.010 0.000 2.114 203 Y HA -0.251 4.299 4.550 -0.001 0.000 0.284 203 Y C 2.021 177.924 175.900 0.005 0.000 1.143 203 Y CA 1.747 59.853 58.100 0.010 0.000 1.135 203 Y CB -0.344 38.121 38.460 0.008 0.000 0.980 203 Y HN -0.060 nan 8.280 nan 0.000 0.499 204 V N -0.497 119.473 119.914 0.092 0.000 2.343 204 V HA -0.329 3.791 4.120 0.000 0.000 0.247 204 V C 2.253 178.313 176.094 -0.058 0.000 1.051 204 V CA 2.424 64.719 62.300 -0.009 0.000 1.036 204 V CB -1.150 30.683 31.823 0.016 0.000 0.654 204 V HN 0.489 nan 8.190 nan 0.000 0.451 205 T N -0.477 114.065 114.554 -0.019 0.000 2.788 205 T HA -0.202 4.148 4.350 0.000 0.000 0.268 205 T C 1.810 176.490 174.700 -0.032 0.000 1.044 205 T CA 1.654 63.749 62.100 -0.008 0.000 1.139 205 T CB -0.221 68.664 68.868 0.028 0.000 0.867 205 T HN 0.595 nan 8.240 nan 0.000 0.454 206 E N 0.574 120.735 120.200 -0.065 0.000 2.077 206 E HA -0.117 4.233 4.350 0.000 0.000 0.193 206 E C 2.403 178.934 176.600 -0.115 0.000 0.989 206 E CA 0.760 57.112 56.400 -0.079 0.000 0.800 206 E CB 0.046 29.687 29.700 -0.099 0.000 0.746 206 E HN 0.211 nan 8.360 nan 0.000 0.452 207 K N 0.479 120.753 120.400 -0.210 0.000 2.057 207 K HA -0.077 4.243 4.320 0.000 0.000 0.206 207 K C 2.221 178.767 176.600 -0.090 0.000 1.050 207 K CA 0.649 56.823 56.287 -0.189 0.000 0.935 207 K CB -0.609 31.725 32.500 -0.276 0.000 0.715 207 K HN 0.058 nan 8.250 nan 0.000 0.439 208 V N 1.982 121.855 119.914 -0.070 0.000 2.295 208 V HA -0.199 3.922 4.120 0.000 0.000 0.246 208 V C 2.448 178.528 176.094 -0.023 0.000 1.049 208 V CA 1.436 63.712 62.300 -0.039 0.000 1.024 208 V CB -0.441 31.365 31.823 -0.028 0.000 0.648 208 V HN 0.183 nan 8.190 nan 0.000 0.447 209 L N -0.025 121.200 121.223 0.003 0.000 2.131 209 L HA -0.139 4.201 4.340 0.000 0.000 0.210 209 L C 2.694 179.640 176.870 0.128 0.000 1.092 209 L CA 1.383 56.264 54.840 0.069 0.000 0.759 209 L CB -0.799 41.322 42.059 0.103 0.000 0.903 209 L HN 0.375 nan 8.230 nan 0.000 0.435 210 A N 0.188 123.046 122.820 0.064 0.000 1.902 210 A HA -0.137 4.183 4.320 0.000 0.000 0.217 210 A C 2.551 180.166 177.584 0.052 0.000 1.181 210 A CA 1.647 53.726 52.037 0.070 0.000 0.623 210 A CB -0.582 18.426 19.000 0.014 0.000 0.818 210 A HN 0.386 nan 8.150 nan 0.000 0.443 211 A N -0.608 122.215 122.820 0.006 0.000 1.898 211 A HA 0.034 4.354 4.320 0.000 0.000 0.216 211 A C 2.225 179.783 177.584 -0.044 0.000 1.181 211 A CA 1.687 53.716 52.037 -0.014 0.000 0.620 211 A CB -0.869 18.116 19.000 -0.025 0.000 0.819 211 A HN 0.354 nan 8.150 nan 0.000 0.442 212 V N -1.490 118.371 119.914 -0.089 0.000 2.295 212 V HA -0.276 3.844 4.120 0.000 0.000 0.246 212 V C 2.359 178.252 176.094 -0.335 0.000 1.049 212 V CA 2.015 64.176 62.300 -0.232 0.000 1.024 212 V CB -0.993 30.633 31.823 -0.328 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.162 120.444 120.300 -0.030 0.000 2.373 213 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 213 Y C 2.383 178.278 175.900 -0.008 0.000 1.129 213 Y CA 1.505 59.592 58.100 -0.022 0.000 1.226 213 Y CB -0.291 38.157 38.460 -0.020 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.549 214 K N 0.837 121.286 120.400 0.082 0.000 2.057 214 K HA -0.056 4.264 4.320 0.000 0.000 0.206 214 K C 2.128 178.746 176.600 0.030 0.000 1.050 214 K CA 1.357 57.678 56.287 0.055 0.000 0.935 214 K CB -0.575 31.947 32.500 0.037 0.000 0.715 214 K HN 0.143 nan 8.250 nan 0.000 0.439 215 A N 0.780 123.602 122.820 0.002 0.000 1.898 215 A HA -0.060 4.260 4.320 0.000 0.000 0.216 215 A C 2.208 179.820 177.584 0.046 0.000 1.181 215 A CA 1.474 53.530 52.037 0.032 0.000 0.620 215 A CB -0.668 18.311 19.000 -0.035 0.000 0.819 215 A HN 0.313 nan 8.150 nan 0.000 0.442 216 L N -0.579 120.616 121.223 -0.046 0.000 2.083 216 L HA -0.160 4.180 4.340 0.000 0.000 0.209 216 L C 2.920 179.813 176.870 0.040 0.000 1.083 216 L CA 1.529 56.348 54.840 -0.035 0.000 0.752 216 L CB -0.495 41.510 42.059 -0.090 0.000 0.899 216 L HN 0.539 nan 8.230 nan 0.000 0.433 217 S N -0.147 115.585 115.700 0.053 0.000 2.355 217 S HA -0.190 4.280 4.470 0.000 0.000 0.222 217 S C 1.613 176.190 174.600 -0.037 0.000 1.031 217 S CA 1.501 59.733 58.200 0.052 0.000 0.993 217 S CB -0.169 63.071 63.200 0.067 0.000 0.859 217 S HN 0.383 nan 8.310 nan 0.000 0.453 218 D N 0.587 120.950 120.400 -0.062 0.000 2.149 218 D HA -0.080 4.560 4.640 0.000 0.000 0.198 218 D C 1.374 177.371 176.300 -0.506 0.000 0.990 218 D CA 1.118 54.992 54.000 -0.209 0.000 0.839 218 D CB -0.478 40.245 40.800 -0.129 0.000 0.948 218 D HN 0.615 nan 8.370 nan 0.000 0.460 219 H N -0.160 118.715 119.070 -0.326 0.000 2.526 219 H HA 0.035 4.592 4.556 0.001 0.000 0.274 219 H C -0.002 175.184 175.328 -0.237 0.000 0.999 219 H CA 0.229 56.088 56.048 -0.315 0.000 1.157 219 H CB 0.136 29.806 29.762 -0.152 0.000 1.407 219 H HN 0.284 nan 8.280 nan 0.000 0.568 220 H N -0.717 118.411 119.070 0.097 0.000 2.826 220 H HA -0.147 4.409 4.556 0.000 0.000 0.306 220 H C 0.167 175.552 175.328 0.095 0.000 1.235 220 H CA 0.314 56.411 56.048 0.081 0.000 1.150 220 H CB -2.130 27.669 29.762 0.062 0.000 1.409 220 H HN 0.273 nan 8.280 nan 0.000 0.420 221 I N 0.764 121.429 120.570 0.159 0.000 2.474 221 I HA -0.035 4.135 4.170 0.000 0.000 0.287 221 I C 1.158 177.387 176.117 0.187 0.000 1.048 221 I CA -0.481 60.897 61.300 0.131 0.000 1.383 221 I CB -0.009 38.018 38.000 0.045 0.000 1.412 221 I HN 0.141 nan 8.210 nan 0.000 0.531 222 Y N 6.712 127.040 120.300 0.048 0.000 2.613 222 Y HA 0.208 4.758 4.550 0.000 0.000 0.354 222 Y C 0.886 176.817 175.900 0.051 0.000 1.063 222 Y CA -0.197 57.933 58.100 0.050 0.000 1.384 222 Y CB 0.363 38.846 38.460 0.038 0.000 1.199 222 Y HN 0.510 nan 8.280 nan 0.000 0.517 223 L N 3.129 124.281 121.223 -0.119 0.000 2.079 223 L HA -0.235 4.105 4.340 0.000 0.000 0.210 223 L C 1.645 178.326 176.870 -0.315 0.000 1.081 223 L CA 1.630 56.389 54.840 -0.134 0.000 0.752 223 L CB -0.211 41.835 42.059 -0.020 0.000 0.896 223 L HN 0.515 nan 8.230 nan 0.000 0.433 224 E N 0.199 120.008 120.200 -0.652 0.000 2.265 224 E HA -0.116 4.234 4.350 0.000 0.000 0.196 224 E C 1.736 178.052 176.600 -0.473 0.000 0.996 224 E CA 1.003 57.066 56.400 -0.562 0.000 0.832 224 E CB -0.232 29.111 29.700 -0.595 0.000 0.756 224 E HN 0.440 nan 8.360 nan 0.000 0.491 225 G N 0.559 109.001 108.800 -0.596 0.000 3.518 225 G HA2 0.132 4.093 3.960 0.000 0.000 0.273 225 G HA3 0.132 4.093 3.960 0.000 0.000 0.273 225 G C -0.006 174.866 174.900 -0.046 0.000 1.199 225 G CA 0.295 45.346 45.100 -0.081 0.000 0.899 225 G HN 0.228 nan 8.290 nan 0.000 0.533 226 T N -2.439 112.051 114.554 -0.107 0.000 2.865 226 T HA 0.771 5.121 4.350 0.000 0.000 0.294 226 T C -0.929 173.715 174.700 -0.093 0.000 1.119 226 T CA -0.841 61.218 62.100 -0.068 0.000 1.007 226 T CB 2.272 71.114 68.868 -0.044 0.000 1.225 226 T HN -0.046 nan 8.240 nan 0.000 0.515 227 L N 0.661 121.838 121.223 -0.077 0.000 2.393 227 L HA 0.722 5.062 4.340 0.000 0.000 0.260 227 L C -1.513 175.306 176.870 -0.084 0.000 1.002 227 L CA -1.309 53.460 54.840 -0.118 0.000 0.818 227 L CB 2.324 44.285 42.059 -0.164 0.000 1.369 227 L HN 0.669 nan 8.230 nan 0.000 0.412 228 L N 2.388 123.531 121.223 -0.134 0.000 2.322 228 L HA 0.462 4.802 4.340 0.000 0.000 0.281 228 L C -0.538 176.228 176.870 -0.173 0.000 1.014 228 L CA -0.090 54.677 54.840 -0.121 0.000 0.815 228 L CB 1.351 43.338 42.059 -0.120 0.000 1.247 228 L HN 0.519 nan 8.230 nan 0.000 0.421 229 K N 7.320 127.662 120.400 -0.096 0.000 2.499 229 K HA 0.520 4.841 4.320 0.000 0.000 0.215 229 K C -2.763 173.823 176.600 -0.024 0.000 1.041 229 K CA -1.589 54.656 56.287 -0.070 0.000 1.031 229 K CB 0.936 33.438 32.500 0.003 0.000 1.479 229 K HN 0.428 nan 8.250 nan 0.000 0.518 230 P HA 0.186 nan 4.420 nan 0.000 0.287 230 P C -1.207 176.212 177.300 0.199 0.000 1.292 230 P CA -0.740 62.390 63.100 0.051 0.000 0.879 230 P CB 1.004 32.709 31.700 0.009 0.000 1.214 231 N N 0.886 119.693 118.700 0.179 0.000 2.503 231 N HA 0.156 4.896 4.740 0.000 0.000 0.267 231 N C 0.210 175.871 175.510 0.251 0.000 1.214 231 N CA -0.238 52.932 53.050 0.199 0.000 0.959 231 N CB 0.410 38.974 38.487 0.128 0.000 1.142 231 N HN 0.395 nan 8.380 nan 0.000 0.455 232 M N 0.466 120.167 119.600 0.169 0.000 2.202 232 M HA 0.131 4.611 4.480 0.000 0.000 0.316 232 M C -0.071 176.253 176.300 0.040 0.000 1.138 232 M CA -0.657 54.647 55.300 0.007 0.000 1.151 232 M CB 0.918 33.401 32.600 -0.196 0.000 1.422 232 M HN 0.218 nan 8.290 nan 0.000 0.471 233 V N 1.679 121.599 119.914 0.011 0.000 2.368 233 V HA 0.328 4.449 4.120 0.000 0.000 0.266 233 V C 0.285 176.360 176.094 -0.031 0.000 1.045 233 V CA -0.178 62.130 62.300 0.014 0.000 0.899 233 V CB 0.194 32.025 31.823 0.014 0.000 1.006 233 V HN 0.997 nan 8.190 nan 0.000 0.470 234 T N 4.230 118.776 114.554 -0.013 0.000 2.883 234 T HA 0.671 5.021 4.350 0.000 0.000 0.296 234 T C -3.036 171.625 174.700 -0.064 0.000 1.117 234 T CA -2.054 60.009 62.100 -0.060 0.000 1.006 234 T CB 2.715 71.576 68.868 -0.011 0.000 1.191 234 T HN 0.366 nan 8.240 nan 0.000 0.508 235 P HA 0.346 nan 4.420 nan 0.000 0.274 235 P C 0.568 177.736 177.300 -0.220 0.000 1.256 235 P CA -0.091 62.919 63.100 -0.152 0.000 0.795 235 P CB 0.146 31.823 31.700 -0.039 0.000 1.038 236 G N -0.532 107.914 108.800 -0.590 0.000 2.614 236 G HA2 -0.084 3.876 3.960 0.000 0.000 0.239 236 G HA3 -0.084 3.876 3.960 0.000 0.000 0.239 236 G C 1.064 175.815 174.900 -0.249 0.000 1.240 236 G CA -0.093 44.612 45.100 -0.658 0.000 0.842 236 G HN 0.728 nan 8.290 nan 0.000 0.584 237 H N 1.171 120.086 119.070 -0.257 0.000 2.489 237 H HA -0.031 4.527 4.556 0.004 0.000 0.293 237 H C 1.975 177.124 175.328 -0.300 0.000 1.066 237 H CA 1.428 57.258 56.048 -0.364 0.000 1.305 237 H CB 0.227 29.492 29.762 -0.828 0.000 1.386 237 H HN 0.422 nan 8.280 nan 0.000 0.551 238 A N 0.134 122.861 122.820 -0.154 0.000 2.465 238 A HA 0.167 4.487 4.320 0.000 0.000 0.255 238 A C 0.784 178.294 177.584 -0.122 0.000 1.274 238 A CA -0.203 51.762 52.037 -0.120 0.000 0.920 238 A CB -0.694 18.296 19.000 -0.016 0.000 1.033 238 A HN 0.406 nan 8.150 nan 0.000 0.516 239 C N 1.497 120.705 119.300 -0.153 0.000 2.653 239 C HA 0.341 4.801 4.460 0.000 0.000 0.421 239 C C 2.374 177.311 174.990 -0.088 0.000 1.334 239 C CA 0.838 59.794 59.018 -0.103 0.000 1.885 239 C CB -0.089 27.602 27.740 -0.081 0.000 2.645 239 C HN 0.709 nan 8.230 nan 0.000 0.601 240 T N 1.998 116.512 114.554 -0.067 0.000 2.809 240 T HA -0.073 4.277 4.350 0.000 0.000 0.260 240 T C 0.867 175.507 174.700 -0.101 0.000 1.039 240 T CA 0.690 62.744 62.100 -0.077 0.000 1.141 240 T CB -0.378 68.453 68.868 -0.061 0.000 0.869 240 T HN 0.866 nan 8.240 nan 0.000 0.437 241 Q N 1.649 121.386 119.800 -0.105 0.000 2.330 241 Q HA 0.118 4.458 4.340 0.000 0.000 0.279 241 Q C -0.738 175.071 176.000 -0.320 0.000 1.024 241 Q CA 0.011 55.680 55.803 -0.224 0.000 0.900 241 Q CB 0.445 29.040 28.738 -0.237 0.000 1.221 241 Q HN 0.153 nan 8.270 nan 0.000 0.396 242 K N 3.204 123.353 120.400 -0.419 0.000 2.156 242 K HA 0.377 4.697 4.320 0.000 0.000 0.254 242 K C -1.280 174.968 176.600 -0.586 0.000 0.950 242 K CA -0.406 55.674 56.287 -0.345 0.000 0.849 242 K CB 1.201 33.580 32.500 -0.202 0.000 1.100 242 K HN 0.525 nan 8.250 nan 0.000 0.434 243 Y N -0.993 119.247 120.300 -0.101 0.000 2.576 243 Y HA 0.231 4.780 4.550 -0.001 0.000 0.346 243 Y C 0.848 176.659 175.900 -0.149 0.000 1.018 243 Y CA -0.841 57.202 58.100 -0.096 0.000 1.050 243 Y CB 1.834 40.249 38.460 -0.074 0.000 1.280 243 Y HN 0.610 nan 8.280 nan 0.000 0.474 244 S N -0.433 115.287 115.700 0.034 0.000 2.681 244 S HA 0.218 4.688 4.470 0.000 0.000 0.270 244 S C 0.507 175.046 174.600 -0.101 0.000 1.209 244 S CA -0.523 57.624 58.200 -0.089 0.000 0.988 244 S CB 0.572 63.764 63.200 -0.014 0.000 1.006 244 S HN 0.764 nan 8.310 nan 0.000 0.558 245 H N 0.440 119.538 119.070 0.047 0.000 2.428 245 H HA 0.041 4.596 4.556 -0.001 0.000 0.296 245 H C 1.644 176.990 175.328 0.030 0.000 1.062 245 H CA 1.574 57.642 56.048 0.033 0.000 1.350 245 H CB -0.195 29.585 29.762 0.031 0.000 1.403 245 H HN 0.673 nan 8.280 nan 0.000 0.533 246 E N 0.996 121.278 120.200 0.137 0.000 2.106 246 E HA -0.103 4.247 4.350 0.000 0.000 0.192 246 E C 2.147 178.790 176.600 0.071 0.000 0.984 246 E CA 0.716 57.172 56.400 0.093 0.000 0.806 246 E CB -0.034 29.712 29.700 0.076 0.000 0.750 246 E HN 0.583 nan 8.360 nan 0.000 0.458 247 E N 0.082 120.324 120.200 0.071 0.000 2.072 247 E HA -0.089 4.261 4.350 0.000 0.000 0.190 247 E C 2.081 178.690 176.600 0.016 0.000 0.982 247 E CA 0.672 57.111 56.400 0.065 0.000 0.803 247 E CB -0.092 29.689 29.700 0.136 0.000 0.755 247 E HN 0.260 nan 8.360 nan 0.000 0.453 248 I N 1.220 121.796 120.570 0.010 0.000 2.226 248 I HA -0.260 3.910 4.170 0.000 0.000 0.245 248 I C 2.575 178.686 176.117 -0.012 0.000 1.100 248 I CA 0.905 62.188 61.300 -0.028 0.000 1.374 248 I CB -0.321 37.678 38.000 -0.003 0.000 1.057 248 I HN 0.083 nan 8.210 nan 0.000 0.413 249 A N 0.382 123.215 122.820 0.022 0.000 1.902 249 A HA -0.276 4.044 4.320 0.000 0.000 0.217 249 A C 2.273 179.882 177.584 0.042 0.000 1.181 249 A CA 1.965 54.017 52.037 0.024 0.000 0.623 249 A CB -0.590 18.440 19.000 0.050 0.000 0.818 249 A HN 0.379 nan 8.150 nan 0.000 0.443 250 M N 0.262 119.889 119.600 0.045 0.000 2.086 250 M HA -0.015 4.465 4.480 0.000 0.000 0.261 250 M C 2.139 178.469 176.300 0.049 0.000 1.067 250 M CA 1.800 57.131 55.300 0.052 0.000 1.116 250 M CB -0.670 31.959 32.600 0.049 0.000 1.348 250 M HN 0.363 nan 8.290 nan 0.000 0.407 251 A N -1.391 121.443 122.820 0.024 0.000 1.930 251 A HA -0.123 4.197 4.320 0.000 0.000 0.217 251 A C 2.177 179.783 177.584 0.037 0.000 1.175 251 A CA 2.187 54.234 52.037 0.017 0.000 0.627 251 A CB -1.297 17.683 19.000 -0.034 0.000 0.815 251 A HN 0.574 nan 8.150 nan 0.000 0.443 252 T N -0.448 114.127 114.554 0.034 0.000 2.701 252 T HA -0.093 4.257 4.350 0.000 0.000 0.263 252 T C 1.886 176.663 174.700 0.128 0.000 1.040 252 T CA 1.587 63.726 62.100 0.065 0.000 1.147 252 T CB -0.428 68.436 68.868 -0.007 0.000 0.865 252 T HN 0.137 nan 8.240 nan 0.000 0.426 253 V N 1.680 121.679 119.914 0.142 0.000 2.407 253 V HA -0.170 3.950 4.120 0.000 0.000 0.248 253 V C 2.763 178.972 176.094 0.191 0.000 1.055 253 V CA 1.867 64.292 62.300 0.208 0.000 1.049 253 V CB -1.120 30.820 31.823 0.196 0.000 0.662 253 V HN 0.540 nan 8.190 nan 0.000 0.455 254 T N 0.406 115.037 114.554 0.128 0.000 2.737 254 T HA -0.132 4.218 4.350 0.000 0.000 0.265 254 T C 2.111 176.874 174.700 0.105 0.000 1.038 254 T CA 1.594 63.759 62.100 0.108 0.000 1.144 254 T CB -0.408 68.506 68.868 0.078 0.000 0.866 254 T HN 0.568 nan 8.240 nan 0.000 0.434 255 A N 1.313 124.186 122.820 0.089 0.000 1.883 255 A HA -0.030 4.290 4.320 0.000 0.000 0.217 255 A C 2.311 179.935 177.584 0.066 0.000 1.186 255 A CA 1.328 53.405 52.037 0.067 0.000 0.624 255 A CB -0.910 18.125 19.000 0.057 0.000 0.822 255 A HN 0.476 nan 8.150 nan 0.000 0.444 256 L N -1.342 119.927 121.223 0.076 0.000 2.046 256 L HA -0.177 4.163 4.340 0.000 0.000 0.208 256 L C 2.828 179.807 176.870 0.182 0.000 1.077 256 L CA 1.525 56.361 54.840 -0.008 0.000 0.747 256 L CB -0.481 41.465 42.059 -0.188 0.000 0.896 256 L HN 0.331 nan 8.230 nan 0.000 0.432 257 R N -0.107 120.598 120.500 0.342 0.000 2.152 257 R HA -0.121 4.219 4.340 0.000 0.000 0.232 257 R C 2.190 178.597 176.300 0.178 0.000 1.117 257 R CA 1.090 57.395 56.100 0.341 0.000 0.981 257 R CB -0.159 30.268 30.300 0.211 0.000 0.870 257 R HN 0.338 nan 8.270 nan 0.000 0.451 258 R N -0.689 119.881 120.500 0.117 0.000 2.297 258 R HA 0.014 4.354 4.340 0.000 0.000 0.197 258 R C 1.326 177.653 176.300 0.045 0.000 0.943 258 R CA 1.395 57.535 56.100 0.067 0.000 1.038 258 R CB 0.465 30.796 30.300 0.051 0.000 0.957 258 R HN 0.326 nan 8.270 nan 0.000 0.484 259 T N -4.841 109.737 114.554 0.040 0.000 3.051 259 T HA 0.159 4.509 4.350 0.000 0.000 0.254 259 T C 0.438 175.067 174.700 -0.118 0.000 0.916 259 T CA -0.298 61.804 62.100 0.003 0.000 0.894 259 T CB 0.314 69.202 68.868 0.033 0.000 1.251 259 T HN -0.175 nan 8.240 nan 0.000 0.517 260 V N 4.452 124.271 119.914 -0.158 0.000 2.368 260 V HA 0.408 4.528 4.120 0.000 0.000 0.266 260 V C -2.507 173.526 176.094 -0.101 0.000 1.045 260 V CA -1.988 60.051 62.300 -0.434 0.000 0.899 260 V CB 0.602 32.072 31.823 -0.588 0.000 1.006 260 V HN 0.241 nan 8.190 nan 0.000 0.470 261 P HA 0.131 nan 4.420 nan 0.000 0.266 261 P C -2.008 175.371 177.300 0.132 0.000 1.195 261 P CA -1.023 62.037 63.100 -0.067 0.000 0.768 261 P CB 0.185 31.802 31.700 -0.139 0.000 0.838 262 P HA -0.211 nan 4.420 nan 0.000 0.218 262 P C 1.139 178.467 177.300 0.048 0.000 1.146 262 P CA 1.668 64.753 63.100 -0.024 0.000 0.813 262 P CB -0.286 31.342 31.700 -0.120 0.000 0.778 263 A N -0.723 122.112 122.820 0.025 0.000 2.019 263 A HA -0.078 4.242 4.320 0.000 0.000 0.219 263 A C 1.089 178.667 177.584 -0.009 0.000 1.164 263 A CA 0.726 52.761 52.037 -0.003 0.000 0.644 263 A CB -1.351 17.633 19.000 -0.026 0.000 0.805 263 A HN 0.045 nan 8.150 nan 0.000 0.449 264 V N 1.316 121.252 119.914 0.036 0.000 2.493 264 V HA -0.028 4.092 4.120 0.000 0.000 0.292 264 V C 1.682 177.784 176.094 0.013 0.000 1.016 264 V CA 0.952 63.248 62.300 -0.007 0.000 1.097 264 V CB 0.492 32.267 31.823 -0.080 0.000 0.947 264 V HN 0.566 nan 8.190 nan 0.000 0.479 265 T N 3.748 118.233 114.554 -0.115 0.000 2.746 265 T HA 0.088 4.438 4.350 0.000 0.000 0.267 265 T C 0.749 175.345 174.700 -0.172 0.000 1.039 265 T CA 1.454 63.416 62.100 -0.231 0.000 1.142 265 T CB -0.017 68.590 68.868 -0.434 0.000 0.866 265 T HN 0.966 nan 8.240 nan 0.000 0.444 266 G N -0.521 108.180 108.800 -0.164 0.000 2.673 266 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 266 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 266 G C -2.014 172.733 174.900 -0.256 0.000 1.450 266 G CA -0.631 44.370 45.100 -0.165 0.000 0.837 266 G HN 0.076 nan 8.290 nan 0.000 0.505 267 V N 1.277 120.999 119.914 -0.320 0.000 2.378 267 V HA 0.612 4.732 4.120 0.000 0.000 0.288 267 V C 0.144 175.925 176.094 -0.522 0.000 1.016 267 V CA -0.466 61.527 62.300 -0.512 0.000 0.840 267 V CB 1.443 32.815 31.823 -0.752 0.000 0.994 267 V HN 1.044 nan 8.190 nan 0.000 0.431 268 T N 1.938 116.232 114.554 -0.432 0.000 2.947 268 T HA 0.584 4.934 4.350 0.000 0.000 0.337 268 T C -0.462 174.130 174.700 -0.180 0.000 1.139 268 T CA -0.411 61.512 62.100 -0.296 0.000 0.992 268 T CB -0.198 68.527 68.868 -0.238 0.000 1.043 268 T HN 0.128 nan 8.240 nan 0.000 0.498 269 F N 3.380 123.360 119.950 0.050 0.000 2.572 269 F HA 0.342 4.866 4.527 -0.004 0.000 0.370 269 F C 0.867 176.852 175.800 0.308 0.000 1.103 269 F CA -1.217 56.881 58.000 0.163 0.000 1.286 269 F CB 0.208 39.342 39.000 0.223 0.000 1.105 269 F HN 0.559 nan 8.300 nan 0.000 0.583 270 L N 0.537 122.019 121.223 0.432 0.000 2.399 270 L HA 0.485 4.825 4.340 0.000 0.000 0.266 270 L C 0.922 177.953 176.870 0.268 0.000 1.114 270 L CA -0.171 54.870 54.840 0.334 0.000 0.804 270 L CB 0.762 42.933 42.059 0.186 0.000 1.146 270 L HN 0.607 nan 8.230 nan 0.000 0.451 271 S N -0.228 115.501 115.700 0.049 0.000 2.470 271 S HA 0.154 4.624 4.470 0.000 0.000 0.225 271 S C 1.482 176.040 174.600 -0.071 0.000 1.006 271 S CA 0.150 58.197 58.200 -0.254 0.000 0.934 271 S CB -0.895 61.948 63.200 -0.594 0.000 0.778 271 S HN 1.635 nan 8.310 nan 0.000 0.517 272 G N 1.303 110.104 108.800 0.001 0.000 2.361 272 G HA2 0.053 4.013 3.960 0.000 0.000 0.294 272 G HA3 0.053 4.013 3.960 0.000 0.000 0.294 272 G C 1.036 175.968 174.900 0.054 0.000 1.004 272 G CA 0.570 45.689 45.100 0.030 0.000 0.870 272 G HN 1.828 nan 8.290 nan 0.000 0.510 273 G N -2.252 106.563 108.800 0.024 0.000 2.195 273 G HA2 -0.210 3.750 3.960 0.000 0.000 0.224 273 G HA3 -0.210 3.750 3.960 0.000 0.000 0.224 273 G C 0.393 175.372 174.900 0.131 0.000 0.990 273 G CA 0.664 45.822 45.100 0.095 0.000 0.639 273 G HN 1.052 nan 8.290 nan 0.000 0.514 274 Q N 1.249 121.083 119.800 0.055 0.000 2.421 274 Q HA 0.500 4.841 4.340 0.000 0.000 0.255 274 Q C 1.086 177.082 176.000 -0.007 0.000 1.013 274 Q CA 0.387 56.209 55.803 0.031 0.000 0.895 274 Q CB 0.880 29.600 28.738 -0.029 0.000 1.271 274 Q HN 0.685 nan 8.270 nan 0.000 0.460 275 S N 0.449 116.158 115.700 0.014 0.000 2.600 275 S HA 0.022 4.492 4.470 0.000 0.000 0.265 275 S C 0.692 175.269 174.600 -0.037 0.000 1.325 275 S CA -0.520 57.684 58.200 0.007 0.000 1.002 275 S CB 0.854 64.073 63.200 0.032 0.000 0.921 275 S HN 0.664 nan 8.310 nan 0.000 0.554 276 E N 0.592 120.775 120.200 -0.028 0.000 2.070 276 E HA -0.241 4.109 4.350 0.000 0.000 0.197 276 E C 1.825 178.398 176.600 -0.045 0.000 1.004 276 E CA 1.650 58.023 56.400 -0.046 0.000 0.805 276 E CB -0.189 29.507 29.700 -0.007 0.000 0.744 276 E HN 0.826 nan 8.360 nan 0.000 0.451 277 E N 1.134 121.333 120.200 -0.002 0.000 2.047 277 E HA -0.207 4.143 4.350 0.000 0.000 0.191 277 E C 1.882 178.491 176.600 0.015 0.000 0.987 277 E CA 1.386 57.803 56.400 0.028 0.000 0.799 277 E CB -0.028 29.708 29.700 0.059 0.000 0.752 277 E HN 0.281 nan 8.360 nan 0.000 0.449 278 E N -0.504 119.705 120.200 0.015 0.000 2.077 278 E HA -0.213 4.137 4.350 0.000 0.000 0.193 278 E C 1.897 178.489 176.600 -0.014 0.000 0.989 278 E CA 1.164 57.584 56.400 0.032 0.000 0.800 278 E CB -0.243 29.494 29.700 0.062 0.000 0.746 278 E HN 0.306 nan 8.360 nan 0.000 0.452 279 A N 0.287 123.063 122.820 -0.073 0.000 1.933 279 A HA -0.136 4.184 4.320 0.000 0.000 0.218 279 A C 2.336 179.932 177.584 0.019 0.000 1.175 279 A CA 1.728 53.690 52.037 -0.125 0.000 0.628 279 A CB -0.398 18.315 19.000 -0.478 0.000 0.814 279 A HN 0.277 nan 8.150 nan 0.000 0.444 280 S N -0.239 115.441 115.700 -0.034 0.000 2.371 280 S HA -0.024 4.446 4.470 0.000 0.000 0.224 280 S C 1.808 176.380 174.600 -0.046 0.000 1.029 280 S CA 1.230 59.353 58.200 -0.129 0.000 0.978 280 S CB -0.422 62.520 63.200 -0.430 0.000 0.833 280 S HN 0.545 nan 8.310 nan 0.000 0.466 281 I N 2.250 122.816 120.570 -0.007 0.000 2.226 281 I HA -0.201 3.969 4.170 0.000 0.000 0.245 281 I C 2.126 178.168 176.117 -0.125 0.000 1.100 281 I CA 0.915 62.170 61.300 -0.075 0.000 1.374 281 I CB -0.451 37.330 38.000 -0.365 0.000 1.057 281 I HN 0.233 nan 8.210 nan 0.000 0.413 282 N N 0.785 119.437 118.700 -0.081 0.000 2.142 282 N HA -0.160 4.580 4.740 0.000 0.000 0.186 282 N C 1.820 177.315 175.510 -0.025 0.000 1.023 282 N CA 1.119 54.162 53.050 -0.010 0.000 0.852 282 N CB -0.425 38.071 38.487 0.014 0.000 0.998 282 N HN 0.199 nan 8.380 nan 0.000 0.424 283 L N 1.929 123.155 121.223 0.005 0.000 2.083 283 L HA -0.066 4.274 4.340 0.000 0.000 0.209 283 L C 1.821 178.729 176.870 0.063 0.000 1.083 283 L CA 1.586 56.450 54.840 0.041 0.000 0.752 283 L CB -0.914 41.224 42.059 0.131 0.000 0.899 283 L HN 0.221 nan 8.230 nan 0.000 0.433 284 N N -0.258 118.481 118.700 0.064 0.000 2.120 284 N HA -0.192 4.548 4.740 0.000 0.000 0.188 284 N C 1.776 177.329 175.510 0.072 0.000 1.024 284 N CA 1.436 54.541 53.050 0.092 0.000 0.852 284 N CB 0.053 38.630 38.487 0.151 0.000 1.003 284 N HN 0.481 nan 8.380 nan 0.000 0.424 285 A N 1.356 124.206 122.820 0.050 0.000 1.933 285 A HA -0.072 4.248 4.320 0.000 0.000 0.218 285 A C 2.336 179.957 177.584 0.062 0.000 1.175 285 A CA 0.817 52.889 52.037 0.058 0.000 0.628 285 A CB -0.585 18.460 19.000 0.075 0.000 0.814 285 A HN 0.365 nan 8.150 nan 0.000 0.444 286 I N 0.026 120.626 120.570 0.049 0.000 2.179 286 I HA -0.263 3.907 4.170 0.000 0.000 0.242 286 I C 2.061 178.248 176.117 0.117 0.000 1.088 286 I CA 1.238 62.580 61.300 0.069 0.000 1.357 286 I CB -0.347 37.666 38.000 0.023 0.000 1.051 286 I HN 0.359 nan 8.210 nan 0.000 0.409 287 N N 0.715 119.486 118.700 0.117 0.000 2.459 287 N HA -0.109 4.631 4.740 0.000 0.000 0.181 287 N C 1.396 176.959 175.510 0.088 0.000 1.046 287 N CA 0.900 54.021 53.050 0.118 0.000 0.904 287 N CB 0.080 38.636 38.487 0.115 0.000 0.964 287 N HN 0.441 nan 8.380 nan 0.000 0.444 288 K N 0.051 120.497 120.400 0.077 0.000 2.393 288 K HA 0.100 4.420 4.320 0.000 0.000 0.193 288 K C 0.493 177.128 176.600 0.058 0.000 1.026 288 K CA -0.236 56.088 56.287 0.060 0.000 1.064 288 K CB 0.401 32.934 32.500 0.054 0.000 0.833 288 K HN 0.022 nan 8.250 nan 0.000 0.521 289 C N 2.745 122.086 119.300 0.069 0.000 2.590 289 C HA 0.060 4.520 4.460 0.000 0.000 0.411 289 C C -1.076 173.947 174.990 0.055 0.000 1.420 289 C CA -1.602 57.455 59.018 0.066 0.000 1.643 289 C CB 0.404 28.194 27.740 0.083 0.000 2.528 289 C HN 0.307 nan 8.230 nan 0.000 0.606 290 P HA -0.111 nan 4.420 nan 0.000 0.216 290 P C 0.284 177.598 177.300 0.023 0.000 1.150 290 P CA 1.110 64.228 63.100 0.030 0.000 0.843 290 P CB -0.099 31.617 31.700 0.027 0.000 0.787 291 L N -1.006 120.236 121.223 0.032 0.000 2.516 291 L HA -0.055 4.285 4.340 0.000 0.000 0.288 291 L C 0.851 177.720 176.870 -0.002 0.000 1.246 291 L CA -0.659 54.194 54.840 0.021 0.000 0.844 291 L CB -0.402 41.683 42.059 0.044 0.000 1.106 291 L HN -0.060 nan 8.230 nan 0.000 0.509 292 L N 2.886 124.085 121.223 -0.040 0.000 2.410 292 L HA 0.135 4.475 4.340 0.000 0.000 0.273 292 L C -0.340 176.419 176.870 -0.185 0.000 1.144 292 L CA 0.408 55.189 54.840 -0.100 0.000 0.863 292 L CB 0.149 42.137 42.059 -0.118 0.000 1.140 292 L HN 0.417 nan 8.230 nan 0.000 0.463 293 K N 7.213 127.479 120.400 -0.224 0.000 2.527 293 K HA 0.364 4.684 4.320 0.000 0.000 0.240 293 K C -1.848 174.405 176.600 -0.579 0.000 0.989 293 K CA -1.189 54.856 56.287 -0.404 0.000 0.985 293 K CB 1.122 33.633 32.500 0.018 0.000 1.221 293 K HN 0.459 nan 8.250 nan 0.000 0.458 294 P HA -0.075 nan 4.420 nan 0.000 0.247 294 P C -0.941 175.973 177.300 -0.642 0.000 1.225 294 P CA 0.291 62.901 63.100 -0.817 0.000 0.768 294 P CB 0.135 31.333 31.700 -0.836 0.000 1.020 295 W N -0.876 120.390 121.300 -0.057 0.000 3.033 295 W HA 0.662 5.323 4.660 0.003 0.000 0.336 295 W C -0.649 175.825 176.519 -0.076 0.000 1.173 295 W CA -1.752 55.541 57.345 -0.086 0.000 1.185 295 W CB 0.970 30.359 29.460 -0.118 0.000 1.425 295 W HN -0.222 nan 8.180 nan 0.000 0.536 296 A N 2.430 125.352 122.820 0.170 0.000 2.511 296 A HA 0.452 4.772 4.320 0.000 0.000 0.242 296 A C -0.579 177.054 177.584 0.081 0.000 1.069 296 A CA 0.126 52.209 52.037 0.076 0.000 0.763 296 A CB 0.184 19.167 19.000 -0.028 0.000 1.001 296 A HN 0.637 nan 8.150 nan 0.000 0.498 297 L N 3.371 124.662 121.223 0.113 0.000 2.337 297 L HA 0.435 4.775 4.340 0.000 0.000 0.269 297 L C 0.493 177.452 176.870 0.147 0.000 1.018 297 L CA -0.146 54.780 54.840 0.144 0.000 0.876 297 L CB 1.294 43.543 42.059 0.316 0.000 1.236 297 L HN 0.929 nan 8.230 nan 0.000 0.436 298 T N 1.694 116.271 114.554 0.039 0.000 2.573 298 T HA 0.672 5.022 4.350 0.000 0.000 0.259 298 T C -1.223 173.511 174.700 0.056 0.000 0.886 298 T CA -0.342 61.781 62.100 0.038 0.000 1.110 298 T CB 1.123 69.883 68.868 -0.180 0.000 1.421 298 T HN 0.205 nan 8.240 nan 0.000 0.523 299 F N 0.059 119.874 119.950 -0.225 0.000 2.561 299 F HA 0.839 5.364 4.527 -0.005 0.000 0.321 299 F C -0.020 175.595 175.800 -0.308 0.000 1.065 299 F CA -1.145 56.579 58.000 -0.460 0.000 0.934 299 F CB 1.827 40.078 39.000 -1.248 0.000 1.215 299 F HN 0.354 nan 8.300 nan 0.000 0.471 300 S N 2.105 117.787 115.700 -0.031 0.000 2.359 300 S HA 0.393 4.863 4.470 0.000 0.000 0.148 300 S C -1.723 173.099 174.600 0.369 0.000 1.610 300 S CA -0.413 57.832 58.200 0.076 0.000 1.274 300 S CB -0.656 62.572 63.200 0.046 0.000 1.380 300 S HN 0.498 nan 8.310 nan 0.000 0.380 301 Y N 0.991 121.485 120.300 0.322 0.000 2.304 301 Y HA 0.589 5.141 4.550 0.004 0.000 0.328 301 Y C 1.323 177.318 175.900 0.158 0.000 1.123 301 Y CA -0.564 57.669 58.100 0.222 0.000 1.218 301 Y CB 1.078 39.653 38.460 0.191 0.000 1.207 301 Y HN 0.476 nan 8.280 nan 0.000 0.495 302 G N 2.673 111.627 108.800 0.257 0.000 2.651 302 G HA2 0.009 3.969 3.960 0.000 0.000 0.226 302 G HA3 0.009 3.969 3.960 0.000 0.000 0.226 302 G C 1.415 176.388 174.900 0.122 0.000 1.542 302 G CA -0.189 45.002 45.100 0.151 0.000 0.868 302 G HN 0.538 nan 8.290 nan 0.000 0.588 303 R N 0.701 121.240 120.500 0.066 0.000 2.091 303 R HA -0.002 4.338 4.340 0.000 0.000 0.238 303 R C 2.695 179.014 176.300 0.031 0.000 1.136 303 R CA 1.286 57.410 56.100 0.039 0.000 0.959 303 R CB -0.368 29.932 30.300 0.000 0.000 0.856 303 R HN 0.334 nan 8.270 nan 0.000 0.437 304 A N 0.244 123.046 122.820 -0.030 0.000 2.248 304 A HA -0.015 4.305 4.320 0.000 0.000 0.210 304 A C 1.751 179.379 177.584 0.073 0.000 1.174 304 A CA 0.878 52.867 52.037 -0.080 0.000 0.750 304 A CB -0.107 18.622 19.000 -0.451 0.000 0.780 304 A HN 0.222 nan 8.150 nan 0.000 0.478 305 L N -2.414 118.909 121.223 0.167 0.000 2.672 305 L HA 0.104 4.444 4.340 0.000 0.000 0.236 305 L C 2.016 179.034 176.870 0.247 0.000 1.092 305 L CA 0.343 55.322 54.840 0.231 0.000 0.887 305 L CB 0.206 42.465 42.059 0.333 0.000 1.168 305 L HN 0.386 nan 8.230 nan 0.000 0.502 306 Q N -0.753 119.152 119.800 0.176 0.000 2.280 306 Q HA 0.221 4.561 4.340 0.000 0.000 0.228 306 Q C 2.138 178.237 176.000 0.166 0.000 0.857 306 Q CA 0.510 56.423 55.803 0.183 0.000 0.939 306 Q CB 0.653 29.512 28.738 0.202 0.000 1.114 306 Q HN 0.381 nan 8.270 nan 0.000 0.514 307 A N 1.331 124.221 122.820 0.116 0.000 1.870 307 A HA -0.292 4.028 4.320 0.000 0.000 0.219 307 A C 2.215 179.860 177.584 0.102 0.000 1.224 307 A CA 2.385 54.475 52.037 0.088 0.000 0.650 307 A CB -0.899 18.137 19.000 0.060 0.000 0.836 307 A HN 0.279 nan 8.150 nan 0.000 0.454 308 S N -0.433 115.331 115.700 0.106 0.000 2.399 308 S HA 0.028 4.498 4.470 0.000 0.000 0.231 308 S C 2.254 176.943 174.600 0.148 0.000 1.022 308 S CA 1.151 59.416 58.200 0.109 0.000 0.983 308 S CB -0.507 62.750 63.200 0.095 0.000 0.803 308 S HN 0.844 nan 8.310 nan 0.000 0.480 309 A N 1.577 124.509 122.820 0.186 0.000 1.877 309 A HA -0.014 4.306 4.320 0.000 0.000 0.216 309 A C 2.122 179.888 177.584 0.303 0.000 1.186 309 A CA 1.149 53.328 52.037 0.237 0.000 0.620 309 A CB -0.779 18.363 19.000 0.237 0.000 0.822 309 A HN 0.437 nan 8.150 nan 0.000 0.443 310 L N -0.676 120.706 121.223 0.266 0.000 2.042 310 L HA -0.229 4.111 4.340 0.000 0.000 0.210 310 L C 2.699 179.684 176.870 0.192 0.000 1.076 310 L CA 2.072 57.038 54.840 0.211 0.000 0.749 310 L CB -0.351 41.734 42.059 0.044 0.000 0.893 310 L HN 0.495 nan 8.230 nan 0.000 0.432 311 K N -0.019 120.460 120.400 0.131 0.000 2.026 311 K HA -0.197 4.123 4.320 0.000 0.000 0.208 311 K C 2.114 178.777 176.600 0.106 0.000 1.048 311 K CA 1.376 57.714 56.287 0.085 0.000 0.929 311 K CB -0.109 32.431 32.500 0.067 0.000 0.713 311 K HN 0.275 nan 8.250 nan 0.000 0.439 312 A N 0.705 123.617 122.820 0.154 0.000 1.902 312 A HA -0.200 4.120 4.320 0.000 0.000 0.217 312 A C 1.914 179.635 177.584 0.227 0.000 1.181 312 A CA 1.541 53.676 52.037 0.163 0.000 0.623 312 A CB -1.105 17.997 19.000 0.170 0.000 0.818 312 A HN 0.730 nan 8.150 nan 0.000 0.443 313 W N 0.268 121.622 121.300 0.090 0.000 2.354 313 W HA 0.047 4.686 4.660 -0.035 0.000 0.315 313 W C 1.670 178.231 176.519 0.069 0.000 1.206 313 W CA 2.151 59.564 57.345 0.115 0.000 1.290 313 W CB -0.802 28.759 29.460 0.168 0.000 1.152 313 W HN 0.745 nan 8.180 nan 0.000 0.489 314 G N -0.247 108.473 108.800 -0.133 0.000 2.212 314 G HA2 -0.134 3.826 3.960 0.000 0.000 0.267 314 G HA3 -0.134 3.826 3.960 0.000 0.000 0.267 314 G C 1.318 175.768 174.900 -0.750 0.000 1.002 314 G CA 1.333 46.221 45.100 -0.353 0.000 0.729 314 G HN 1.613 nan 8.290 nan 0.000 0.517 315 G N -1.621 106.130 108.800 -1.749 0.000 2.179 315 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 315 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 315 G C 0.268 174.623 174.900 -0.909 0.000 0.977 315 G CA 1.055 45.069 45.100 -1.811 0.000 0.641 315 G HN 1.055 nan 8.290 nan 0.000 0.533 316 K N 0.503 120.532 120.400 -0.618 0.000 2.211 316 K HA 0.439 4.760 4.320 0.000 0.000 0.275 316 K C 1.193 177.884 176.600 0.151 0.000 1.024 316 K CA -0.565 55.625 56.287 -0.161 0.000 0.887 316 K CB 1.397 33.842 32.500 -0.093 0.000 1.084 316 K HN 0.151 nan 8.250 nan 0.000 0.463 317 K N 1.948 122.401 120.400 0.089 0.000 2.103 317 K HA -0.207 4.113 4.320 0.000 0.000 0.207 317 K C 1.591 178.363 176.600 0.287 0.000 1.048 317 K CA 1.525 57.927 56.287 0.192 0.000 0.930 317 K CB 0.110 32.591 32.500 -0.031 0.000 0.716 317 K HN 0.635 nan 8.250 nan 0.000 0.444 318 E N 1.150 121.449 120.200 0.166 0.000 2.333 318 E HA -0.206 4.144 4.350 0.000 0.000 0.198 318 E C 0.442 177.146 176.600 0.174 0.000 1.007 318 E CA 1.168 57.654 56.400 0.144 0.000 0.845 318 E CB -0.519 29.232 29.700 0.084 0.000 0.766 318 E HN 0.470 nan 8.360 nan 0.000 0.507 319 N N 0.530 119.373 118.700 0.238 0.000 2.276 319 N HA 0.059 4.799 4.740 0.000 0.000 0.212 319 N C 1.302 177.001 175.510 0.314 0.000 1.127 319 N CA -0.333 52.868 53.050 0.251 0.000 0.834 319 N CB 0.190 38.824 38.487 0.245 0.000 1.014 319 N HN 0.005 nan 8.380 nan 0.000 0.491 320 L N 1.573 122.985 121.223 0.316 0.000 1.970 320 L HA -0.216 4.124 4.340 0.000 0.000 0.212 320 L C 2.025 178.974 176.870 0.130 0.000 1.071 320 L CA 1.917 56.895 54.840 0.229 0.000 0.751 320 L CB -0.265 41.919 42.059 0.208 0.000 0.889 320 L HN -0.029 nan 8.230 nan 0.000 0.432 321 K N 0.063 120.533 120.400 0.117 0.000 2.044 321 K HA -0.154 4.167 4.320 0.000 0.000 0.210 321 K C 2.135 178.791 176.600 0.094 0.000 1.049 321 K CA 1.661 57.999 56.287 0.086 0.000 0.927 321 K CB -1.123 31.423 32.500 0.077 0.000 0.713 321 K HN 0.529 nan 8.250 nan 0.000 0.443 322 A N 1.524 124.412 122.820 0.113 0.000 1.883 322 A HA -0.143 4.177 4.320 0.000 0.000 0.217 322 A C 2.474 180.136 177.584 0.130 0.000 1.186 322 A CA 2.454 54.559 52.037 0.113 0.000 0.624 322 A CB -0.733 18.338 19.000 0.119 0.000 0.822 322 A HN 0.346 nan 8.150 nan 0.000 0.444 323 A N -0.803 122.117 122.820 0.168 0.000 1.877 323 A HA -0.213 4.107 4.320 0.000 0.000 0.216 323 A C 2.124 179.792 177.584 0.141 0.000 1.186 323 A CA 1.649 53.798 52.037 0.186 0.000 0.620 323 A CB -0.640 18.510 19.000 0.249 0.000 0.822 323 A HN 0.658 nan 8.150 nan 0.000 0.443 324 Q N -1.103 118.756 119.800 0.098 0.000 2.170 324 Q HA -0.227 4.113 4.340 0.000 0.000 0.203 324 Q C 2.041 178.117 176.000 0.127 0.000 0.976 324 Q CA 1.515 57.380 55.803 0.104 0.000 0.858 324 Q CB -0.154 28.615 28.738 0.052 0.000 0.907 324 Q HN 0.710 nan 8.270 nan 0.000 0.433 325 E N 1.006 121.261 120.200 0.093 0.000 2.110 325 E HA -0.194 4.156 4.350 0.000 0.000 0.193 325 E C 1.707 178.347 176.600 0.067 0.000 0.988 325 E CA 1.125 57.565 56.400 0.066 0.000 0.804 325 E CB 0.109 29.845 29.700 0.060 0.000 0.745 325 E HN 0.215 nan 8.360 nan 0.000 0.458 326 E N -0.629 119.632 120.200 0.101 0.000 2.106 326 E HA -0.178 4.172 4.350 0.000 0.000 0.192 326 E C 1.925 178.596 176.600 0.118 0.000 0.984 326 E CA 0.913 57.374 56.400 0.101 0.000 0.806 326 E CB -0.560 29.215 29.700 0.124 0.000 0.750 326 E HN 0.436 nan 8.360 nan 0.000 0.458 327 Y N 1.583 121.895 120.300 0.020 0.000 2.163 327 Y HA -0.176 4.376 4.550 0.003 0.000 0.288 327 Y C 2.204 178.098 175.900 -0.010 0.000 1.136 327 Y CA 0.986 59.087 58.100 0.002 0.000 1.147 327 Y CB -0.498 37.948 38.460 -0.024 0.000 0.987 327 Y HN -0.202 nan 8.280 nan 0.000 0.509 328 V N 1.230 120.999 119.914 -0.241 0.000 2.392 328 V HA -0.342 3.778 4.120 0.000 0.000 0.249 328 V C 2.320 178.280 176.094 -0.223 0.000 1.059 328 V CA 2.355 64.462 62.300 -0.321 0.000 1.051 328 V CB -0.686 31.061 31.823 -0.126 0.000 0.658 328 V HN 0.356 nan 8.190 nan 0.000 0.455 329 K N -0.296 120.036 120.400 -0.113 0.000 2.032 329 K HA -0.172 4.148 4.320 0.000 0.000 0.209 329 K C 2.399 178.934 176.600 -0.109 0.000 1.048 329 K CA 1.287 57.532 56.287 -0.069 0.000 0.927 329 K CB -0.242 32.251 32.500 -0.012 0.000 0.712 329 K HN 0.275 nan 8.250 nan 0.000 0.441 330 R N 0.328 120.751 120.500 -0.128 0.000 2.115 330 R HA 0.028 4.368 4.340 0.000 0.000 0.226 330 R C 2.164 178.297 176.300 -0.278 0.000 1.100 330 R CA 1.180 57.183 56.100 -0.162 0.000 0.980 330 R CB -0.882 29.379 30.300 -0.065 0.000 0.875 330 R HN 0.236 nan 8.270 nan 0.000 0.445 331 A N 1.145 123.761 122.820 -0.340 0.000 1.898 331 A HA -0.059 4.261 4.320 0.000 0.000 0.216 331 A C 2.337 179.777 177.584 -0.239 0.000 1.181 331 A CA 0.974 52.808 52.037 -0.338 0.000 0.620 331 A CB -0.516 18.206 19.000 -0.463 0.000 0.819 331 A HN 0.176 nan 8.150 nan 0.000 0.442 332 L N -0.778 120.329 121.223 -0.193 0.000 2.046 332 L HA -0.193 4.147 4.340 0.000 0.000 0.208 332 L C 3.130 179.926 176.870 -0.124 0.000 1.077 332 L CA 1.056 55.829 54.840 -0.111 0.000 0.747 332 L CB -0.615 41.404 42.059 -0.066 0.000 0.896 332 L HN 0.445 nan 8.230 nan 0.000 0.432 333 A N 0.372 123.073 122.820 -0.200 0.000 1.865 333 A HA -0.220 4.100 4.320 0.000 0.000 0.217 333 A C 2.050 179.300 177.584 -0.557 0.000 1.191 333 A CA 1.972 53.771 52.037 -0.396 0.000 0.623 333 A CB -0.642 18.032 19.000 -0.543 0.000 0.826 333 A HN 0.453 nan 8.150 nan 0.000 0.444 334 N N -0.158 118.210 118.700 -0.554 0.000 2.309 334 N HA -0.104 4.636 4.740 0.000 0.000 0.182 334 N C 1.928 177.263 175.510 -0.292 0.000 1.018 334 N CA 1.297 53.956 53.050 -0.652 0.000 0.876 334 N CB -0.255 37.407 38.487 -1.376 0.000 0.972 334 N HN 0.513 nan 8.380 nan 0.000 0.434 335 S N 0.753 116.376 115.700 -0.129 0.000 2.383 335 S HA 0.073 4.543 4.470 0.000 0.000 0.227 335 S C 1.961 176.593 174.600 0.052 0.000 1.026 335 S CA 0.452 58.700 58.200 0.080 0.000 0.981 335 S CB -0.006 63.223 63.200 0.049 0.000 0.818 335 S HN 0.206 nan 8.310 nan 0.000 0.472 336 L N 0.849 122.081 121.223 0.014 0.000 2.179 336 L HA 0.086 4.426 4.340 0.000 0.000 0.208 336 L C 2.944 179.871 176.870 0.095 0.000 1.096 336 L CA 0.934 55.820 54.840 0.077 0.000 0.779 336 L CB -0.666 41.486 42.059 0.155 0.000 0.922 336 L HN 0.389 nan 8.230 nan 0.000 0.443 337 A N 0.284 123.117 122.820 0.022 0.000 1.902 337 A HA -0.260 4.060 4.320 0.000 0.000 0.217 337 A C 2.316 179.952 177.584 0.086 0.000 1.181 337 A CA 1.696 53.759 52.037 0.042 0.000 0.623 337 A CB -1.163 17.768 19.000 -0.116 0.000 0.818 337 A HN 0.696 nan 8.150 nan 0.000 0.443 338 C N -1.411 117.954 119.300 0.108 0.000 2.525 338 C HA 0.234 4.694 4.460 0.000 0.000 0.279 338 C C 1.604 176.656 174.990 0.104 0.000 1.437 338 C CA 0.515 59.617 59.018 0.141 0.000 1.704 338 C CB -1.728 26.124 27.740 0.186 0.000 1.672 338 C HN 0.619 nan 8.230 nan 0.000 0.582 339 Q N 0.025 119.879 119.800 0.091 0.000 2.164 339 Q HA 0.269 4.609 4.340 0.000 0.000 0.226 339 Q C 1.457 177.501 176.000 0.073 0.000 0.813 339 Q CA 0.455 56.302 55.803 0.073 0.000 0.978 339 Q CB 0.842 29.617 28.738 0.062 0.000 1.149 339 Q HN 0.725 nan 8.270 nan 0.000 0.489 340 G N 2.336 111.189 108.800 0.087 0.000 2.176 340 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 340 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 340 G C 0.310 175.256 174.900 0.076 0.000 1.024 340 G CA 0.585 45.734 45.100 0.083 0.000 0.755 340 G HN 0.266 nan 8.290 nan 0.000 0.507 341 K N -0.900 119.555 120.400 0.093 0.000 2.564 341 K HA 0.262 4.582 4.320 0.000 0.000 0.205 341 K C -0.142 176.526 176.600 0.112 0.000 1.053 341 K CA -0.602 55.732 56.287 0.077 0.000 1.072 341 K CB 0.863 33.401 32.500 0.062 0.000 0.822 341 K HN 0.358 nan 8.250 nan 0.000 0.497 342 Y N 2.132 122.428 120.300 -0.006 0.000 2.320 342 Y HA 0.230 4.783 4.550 0.004 0.000 0.334 342 Y C -0.349 175.537 175.900 -0.024 0.000 1.055 342 Y CA -0.563 57.526 58.100 -0.019 0.000 1.143 342 Y CB 1.185 39.629 38.460 -0.027 0.000 1.193 342 Y HN 0.024 nan 8.280 nan 0.000 0.477 343 T N 6.451 120.546 114.554 -0.765 0.000 2.985 343 T HA 0.410 4.760 4.350 0.000 0.000 0.315 343 T C -2.995 171.182 174.700 -0.872 0.000 1.001 343 T CA -2.002 59.726 62.100 -0.619 0.000 1.016 343 T CB 1.142 69.841 68.868 -0.281 0.000 0.993 343 T HN 0.537 nan 8.240 nan 0.000 0.454 344 P HA -0.020 nan 4.420 nan 0.000 0.264 344 P C 0.272 177.418 177.300 -0.258 0.000 1.156 344 P CA 0.246 63.049 63.100 -0.495 0.000 0.756 344 P CB 0.556 32.152 31.700 -0.173 0.000 0.764 345 S N 1.674 117.304 115.700 -0.117 0.000 2.634 345 S HA 0.426 4.896 4.470 0.000 0.000 0.261 345 S C 1.824 176.409 174.600 -0.025 0.000 1.271 345 S CA 0.028 58.199 58.200 -0.049 0.000 0.985 345 S CB 0.419 63.628 63.200 0.016 0.000 0.968 345 S HN 0.570 nan 8.310 nan 0.000 0.568 346 G N 0.825 109.616 108.800 -0.015 0.000 2.666 346 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 346 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 346 G C 0.263 175.166 174.900 0.006 0.000 1.294 346 G CA 0.903 45.999 45.100 -0.007 0.000 0.811 346 G HN 0.867 nan 8.290 nan 0.000 0.594 347 Q N -0.671 119.137 119.800 0.013 0.000 2.235 347 Q HA 0.688 5.028 4.340 0.000 0.000 0.250 347 Q C -0.230 175.789 176.000 0.031 0.000 0.909 347 Q CA -0.225 55.591 55.803 0.021 0.000 0.910 347 Q CB 1.985 30.735 28.738 0.020 0.000 1.223 347 Q HN 0.262 nan 8.270 nan 0.000 0.432 348 A N 2.204 125.045 122.820 0.036 0.000 2.701 348 A HA 0.565 4.885 4.320 0.000 0.000 0.241 348 A C 0.654 178.263 177.584 0.042 0.000 1.231 348 A CA 0.278 52.342 52.037 0.045 0.000 1.003 348 A CB 0.302 19.337 19.000 0.057 0.000 1.281 348 A HN 1.479 nan 8.150 nan 0.000 0.600 349 G N -1.115 107.707 108.800 0.036 0.000 2.731 349 G HA2 0.255 4.215 3.960 0.000 0.000 0.686 349 G HA3 0.255 4.215 3.960 0.000 0.000 0.686 349 G C 0.782 175.703 174.900 0.035 0.000 1.395 349 G CA -0.153 44.968 45.100 0.036 0.000 0.870 349 G HN 1.617 nan 8.290 nan 0.000 0.591 350 A N 0.595 123.434 122.820 0.031 0.000 2.209 350 A HA 0.477 4.797 4.320 0.000 0.000 0.212 350 A C 2.616 180.220 177.584 0.034 0.000 1.158 350 A CA 2.132 54.188 52.037 0.030 0.000 0.742 350 A CB -0.362 18.654 19.000 0.025 0.000 0.790 350 A HN 2.378 nan 8.150 nan 0.000 0.472 351 A N -0.627 122.216 122.820 0.038 0.000 2.072 351 A HA 0.403 4.723 4.320 0.000 0.000 0.216 351 A C 2.158 179.768 177.584 0.043 0.000 1.156 351 A CA 1.262 53.325 52.037 0.042 0.000 0.701 351 A CB -0.400 18.629 19.000 0.049 0.000 0.816 351 A HN 0.865 nan 8.150 nan 0.000 0.458 352 A N -1.337 121.508 122.820 0.042 0.000 2.132 352 A HA 0.218 4.538 4.320 0.000 0.000 0.213 352 A C 1.985 179.591 177.584 0.037 0.000 1.154 352 A CA 1.328 53.388 52.037 0.039 0.000 0.753 352 A CB -0.262 18.763 19.000 0.042 0.000 0.826 352 A HN 0.443 nan 8.150 nan 0.000 0.469 353 S N -0.609 115.115 115.700 0.039 0.000 2.554 353 S HA 0.178 4.648 4.470 0.000 0.000 0.226 353 S C 0.206 174.830 174.600 0.040 0.000 0.980 353 S CA -0.239 57.985 58.200 0.040 0.000 0.939 353 S CB -0.189 63.033 63.200 0.037 0.000 0.832 353 S HN 0.467 nan 8.310 nan 0.000 0.486 354 E N 2.268 122.493 120.200 0.041 0.000 2.259 354 E HA 0.315 4.665 4.350 0.000 0.000 0.281 354 E C -0.162 176.474 176.600 0.059 0.000 1.027 354 E CA -0.243 56.185 56.400 0.047 0.000 0.838 354 E CB 1.057 30.782 29.700 0.043 0.000 1.066 354 E HN 0.345 nan 8.360 nan 0.000 0.401 355 S N 4.422 120.169 115.700 0.078 0.000 2.515 355 S HA 0.070 4.541 4.470 0.000 0.000 0.285 355 S C 0.680 175.354 174.600 0.124 0.000 1.265 355 S CA -0.383 57.889 58.200 0.119 0.000 1.079 355 S CB 0.208 63.509 63.200 0.169 0.000 0.877 355 S HN 0.597 nan 8.310 nan 0.000 0.493 356 L N 2.845 124.137 121.223 0.115 0.000 2.728 356 L HA 0.366 4.706 4.340 0.000 0.000 0.235 356 L C 0.272 177.194 176.870 0.088 0.000 1.197 356 L CA -0.394 54.492 54.840 0.077 0.000 0.992 356 L CB -0.470 41.608 42.059 0.033 0.000 1.263 356 L HN 0.679 nan 8.230 nan 0.000 0.484 357 F N 3.609 123.553 119.950 -0.009 0.000 2.467 357 F HA 0.419 4.954 4.527 0.014 0.000 0.362 357 F C 0.249 175.990 175.800 -0.098 0.000 1.090 357 F CA -0.742 57.215 58.000 -0.071 0.000 1.202 357 F CB 0.425 39.330 39.000 -0.159 0.000 1.113 357 F HN -0.034 nan 8.300 nan 0.000 0.541 358 I N 2.811 122.942 120.570 -0.732 0.000 2.571 358 I HA 0.475 4.646 4.170 0.000 0.000 0.289 358 I C -0.508 175.213 176.117 -0.662 0.000 1.115 358 I CA -0.753 60.246 61.300 -0.500 0.000 1.045 358 I CB 1.697 39.561 38.000 -0.228 0.000 1.238 358 I HN 0.356 nan 8.210 nan 0.000 0.424 359 S N 4.086 119.533 115.700 -0.422 0.000 2.606 359 S HA 0.220 4.690 4.470 0.000 0.000 0.257 359 S C 0.158 174.676 174.600 -0.137 0.000 1.327 359 S CA -0.665 57.386 58.200 -0.249 0.000 0.984 359 S CB 0.284 63.460 63.200 -0.040 0.000 0.941 359 S HN 0.882 nan 8.310 nan 0.000 0.576 360 N N -0.099 118.568 118.700 -0.056 0.000 2.458 360 N HA 0.184 4.924 4.740 0.000 0.000 0.271 360 N C 0.484 176.048 175.510 0.091 0.000 1.210 360 N CA -0.464 52.561 53.050 -0.041 0.000 0.978 360 N CB 0.055 38.509 38.487 -0.056 0.000 1.206 360 N HN 0.697 nan 8.380 nan 0.000 0.536 361 H N -0.220 118.830 119.070 -0.034 0.000 2.353 361 H HA -0.095 4.455 4.556 -0.010 0.000 0.300 361 H C 1.806 177.131 175.328 -0.004 0.000 1.090 361 H CA 1.392 57.424 56.048 -0.028 0.000 1.327 361 H CB 0.088 29.831 29.762 -0.033 0.000 1.383 361 H HN 0.752 nan 8.280 nan 0.000 0.508 362 A N 1.494 124.403 122.820 0.149 0.000 1.830 362 A HA -0.208 4.112 4.320 0.000 0.000 0.214 362 A C 1.155 178.827 177.584 0.145 0.000 1.218 362 A CA 1.138 53.247 52.037 0.121 0.000 0.628 362 A CB -1.070 17.992 19.000 0.104 0.000 0.860 362 A HN 0.377 nan 8.150 nan 0.000 0.454 363 Y N 0.000 120.316 120.300 0.027 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 363 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 363 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758