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 1vq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 R N 0.013 120.502 120.500 -0.017 0.000 2.787 2 R HA 0.600 4.940 4.340 -0.000 0.000 0.271 2 R C -0.040 176.243 176.300 -0.027 0.000 0.993 2 R CA -0.968 55.123 56.100 -0.016 0.000 0.993 2 R CB 1.393 31.690 30.300 -0.005 0.000 1.155 2 R HN 0.355 nan 8.270 nan 0.000 0.486 3 R N 2.119 122.601 120.500 -0.029 0.000 2.623 3 R HA 0.105 4.445 4.340 -0.000 0.000 0.271 3 R C 0.664 176.942 176.300 -0.037 0.000 1.043 3 R CA -0.022 56.052 56.100 -0.043 0.000 1.083 3 R CB -0.068 30.204 30.300 -0.046 0.000 0.974 3 R HN 0.602 nan 8.270 nan 0.000 0.436 4 I N -0.996 119.541 120.570 -0.055 0.000 3.079 4 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 4 I C 1.561 177.668 176.117 -0.015 0.000 1.094 4 I CA -0.517 60.765 61.300 -0.029 0.000 1.295 4 I CB 0.567 38.518 38.000 -0.082 0.000 1.443 4 I HN 0.580 nan 8.210 nan 0.000 0.607 5 Q N 2.334 122.155 119.800 0.035 0.000 2.112 5 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 5 Q C 1.982 177.963 176.000 -0.032 0.000 0.987 5 Q CA 2.329 58.159 55.803 0.045 0.000 0.858 5 Q CB -0.430 28.373 28.738 0.109 0.000 0.905 5 Q HN 1.065 nan 8.270 nan 0.000 0.420 6 G N 0.107 108.892 108.800 -0.026 0.000 2.462 6 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 6 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 6 G C 1.141 175.966 174.900 -0.126 0.000 1.121 6 G CA 0.779 45.842 45.100 -0.062 0.000 0.758 6 G HN 0.420 nan 8.290 nan 0.000 0.559 7 Q N -0.749 118.977 119.800 -0.123 0.000 2.212 7 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 7 Q C 2.793 178.674 176.000 -0.200 0.000 0.950 7 Q CA 0.349 56.071 55.803 -0.136 0.000 0.863 7 Q CB 0.054 28.733 28.738 -0.099 0.000 0.944 7 Q HN 0.199 nan 8.270 nan 0.000 0.465 8 R N 0.622 120.976 120.500 -0.244 0.000 2.115 8 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 8 R C 1.984 177.830 176.300 -0.755 0.000 1.111 8 R CA 1.066 56.958 56.100 -0.347 0.000 0.976 8 R CB -0.155 30.023 30.300 -0.203 0.000 0.870 8 R HN 0.145 nan 8.270 nan 0.000 0.445 9 R N -0.868 119.062 120.500 -0.950 0.000 2.122 9 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 9 R C 2.257 178.270 176.300 -0.479 0.000 1.129 9 R CA 1.787 57.271 56.100 -1.027 0.000 0.925 9 R CB -0.985 29.048 30.300 -0.444 0.000 0.850 9 R HN 0.423 nan 8.270 nan 0.000 0.431 10 G N 0.841 109.475 108.800 -0.277 0.000 2.517 10 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 10 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 10 G C 1.275 176.104 174.900 -0.119 0.000 1.109 10 G CA 0.816 45.826 45.100 -0.150 0.000 0.746 10 G HN 0.348 nan 8.290 nan 0.000 0.576 11 R N -0.010 120.402 120.500 -0.148 0.000 2.241 11 R HA 0.085 4.425 4.340 -0.000 0.000 0.224 11 R C 1.868 178.147 176.300 -0.036 0.000 1.101 11 R CA 0.472 56.524 56.100 -0.080 0.000 0.995 11 R CB -0.270 29.986 30.300 -0.074 0.000 0.870 11 R HN 0.411 nan 8.270 nan 0.000 0.463 12 G N 1.927 110.707 108.800 -0.034 0.000 2.246 12 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 12 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 12 G C 0.249 175.204 174.900 0.092 0.000 1.055 12 G CA 0.496 45.621 45.100 0.042 0.000 0.851 12 G HN 0.454 nan 8.290 nan 0.000 0.500 13 T N -2.506 112.142 114.554 0.157 0.000 2.788 13 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 13 T C 1.637 176.437 174.700 0.166 0.000 1.007 13 T CA 0.659 62.855 62.100 0.160 0.000 1.005 13 T CB 1.641 70.622 68.868 0.189 0.000 1.012 13 T HN 0.764 nan 8.240 nan 0.000 0.530 14 S N 0.966 116.714 115.700 0.080 0.000 2.401 14 S HA -0.243 4.227 4.470 -0.000 0.000 0.236 14 S C 2.122 176.720 174.600 -0.002 0.000 1.058 14 S CA 2.467 60.685 58.200 0.030 0.000 1.151 14 S CB -1.511 61.690 63.200 0.001 0.000 1.049 14 S HN 0.881 nan 8.310 nan 0.000 0.432 15 T N 0.541 115.056 114.554 -0.066 0.000 2.802 15 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 15 T C 1.166 175.598 174.700 -0.446 0.000 1.062 15 T CA 1.836 63.762 62.100 -0.291 0.000 1.133 15 T CB -0.462 68.118 68.868 -0.480 0.000 0.852 15 T HN 0.538 nan 8.240 nan 0.000 0.485 16 F N 0.066 120.023 119.950 0.012 0.000 2.731 16 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 16 F C 1.449 177.258 175.800 0.014 0.000 1.106 16 F CA -0.476 57.534 58.000 0.016 0.000 1.329 16 F CB 0.096 39.103 39.000 0.013 0.000 1.100 16 F HN -0.201 nan 8.300 nan 0.000 0.592 17 R N 0.829 121.411 120.500 0.136 0.000 2.615 17 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 17 R C 0.077 176.397 176.300 0.034 0.000 1.081 17 R CA -0.279 55.869 56.100 0.080 0.000 1.154 17 R CB 0.603 30.933 30.300 0.050 0.000 1.063 17 R HN 0.075 nan 8.270 nan 0.000 0.519 18 A N 2.865 125.693 122.820 0.014 0.000 2.316 18 A HA 0.313 4.633 4.320 -0.000 0.000 0.284 18 A C -1.951 175.535 177.584 -0.164 0.000 1.115 18 A CA -1.525 50.489 52.037 -0.040 0.000 0.812 18 A CB 0.251 19.263 19.000 0.020 0.000 1.064 18 A HN 0.534 nan 8.150 nan 0.000 0.489 19 P HA 0.065 nan 4.420 nan 0.000 0.231 19 P C 0.538 177.464 177.300 -0.623 0.000 1.756 19 P CA 0.160 63.099 63.100 -0.269 0.000 0.990 19 P CB -0.047 31.504 31.700 -0.248 0.000 1.973 20 S N 1.575 117.006 115.700 -0.448 0.000 2.380 20 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 20 S C 1.793 176.263 174.600 -0.217 0.000 1.043 20 S CA 1.670 59.604 58.200 -0.443 0.000 1.038 20 S CB -1.033 62.098 63.200 -0.114 0.000 0.872 20 S HN 0.642 nan 8.310 nan 0.000 0.456 21 H N 0.732 119.689 119.070 -0.188 0.000 2.518 21 H HA 0.110 4.666 4.556 -0.000 0.000 0.289 21 H C 1.562 176.855 175.328 -0.057 0.000 1.051 21 H CA 0.968 56.964 56.048 -0.087 0.000 1.280 21 H CB -0.367 29.358 29.762 -0.062 0.000 1.380 21 H HN 0.326 nan 8.280 nan 0.000 0.566 22 R N -0.305 119.865 120.500 -0.551 0.000 2.334 22 R HA 0.181 4.521 4.340 -0.000 0.000 0.216 22 R C -0.185 176.125 176.300 0.017 0.000 0.905 22 R CA -0.236 55.669 56.100 -0.326 0.000 1.064 22 R CB 0.376 30.428 30.300 -0.413 0.000 1.046 22 R HN 0.322 nan 8.270 nan 0.000 0.508 23 Y N 0.264 120.505 120.300 -0.100 0.000 2.316 23 Y HA 0.076 4.626 4.550 -0.000 0.000 0.324 23 Y C 1.432 177.303 175.900 -0.049 0.000 1.267 23 Y CA -0.691 57.368 58.100 -0.067 0.000 1.311 23 Y CB 1.306 39.738 38.460 -0.048 0.000 1.267 23 Y HN -0.154 nan 8.280 nan 0.000 0.516 24 K N 1.579 122.030 120.400 0.084 0.000 2.102 24 K HA 0.300 4.620 4.320 -0.000 0.000 0.208 24 K C -0.212 176.400 176.600 0.021 0.000 1.027 24 K CA 0.556 56.860 56.287 0.029 0.000 0.958 24 K CB 0.204 32.694 32.500 -0.016 0.000 0.819 24 K HN 0.600 nan 8.250 nan 0.000 0.453 25 A N 1.008 123.821 122.820 -0.012 0.000 2.539 25 A HA 0.260 4.580 4.320 -0.000 0.000 0.296 25 A C -1.750 175.817 177.584 -0.030 0.000 1.073 25 A CA -0.682 51.350 52.037 -0.008 0.000 0.700 25 A CB 1.529 20.524 19.000 -0.009 0.000 1.296 25 A HN 0.143 nan 8.150 nan 0.000 0.405 26 D N 2.278 122.667 120.400 -0.018 0.000 2.422 26 D HA 0.289 4.929 4.640 -0.000 0.000 0.227 26 D C -0.215 176.054 176.300 -0.052 0.000 1.190 26 D CA 0.054 54.034 54.000 -0.033 0.000 0.905 26 D CB 0.016 40.806 40.800 -0.017 0.000 1.034 26 D HN 0.445 nan 8.370 nan 0.000 0.507 27 L N 3.779 124.957 121.223 -0.074 0.000 2.678 27 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 27 L C 0.843 177.637 176.870 -0.127 0.000 1.142 27 L CA 0.570 55.359 54.840 -0.085 0.000 0.961 27 L CB -0.055 41.949 42.059 -0.091 0.000 1.291 27 L HN 0.205 nan 8.230 nan 0.000 0.476 28 E N 1.533 121.663 120.200 -0.116 0.000 2.367 28 E HA 0.389 4.739 4.350 -0.000 0.000 0.273 28 E C -0.938 175.595 176.600 -0.110 0.000 0.903 28 E CA -1.063 55.237 56.400 -0.167 0.000 0.764 28 E CB 1.961 31.600 29.700 -0.102 0.000 1.252 28 E HN 0.409 nan 8.360 nan 0.000 0.446 29 H N 1.263 120.314 119.070 -0.032 0.000 2.757 29 H HA 0.173 4.729 4.556 -0.000 0.000 0.370 29 H C 0.370 175.661 175.328 -0.062 0.000 1.172 29 H CA 0.379 56.408 56.048 -0.032 0.000 1.426 29 H CB 0.553 30.299 29.762 -0.026 0.000 1.438 29 H HN 0.221 nan 8.280 nan 0.000 0.612 30 R N 1.118 121.646 120.500 0.046 0.000 2.637 30 R HA 0.177 4.517 4.340 -0.000 0.000 0.269 30 R C 0.031 176.295 176.300 -0.060 0.000 1.089 30 R CA -0.354 55.692 56.100 -0.089 0.000 1.177 30 R CB 0.645 30.783 30.300 -0.270 0.000 1.091 30 R HN 0.482 nan 8.270 nan 0.000 0.540 31 K N 1.347 121.697 120.400 -0.083 0.000 2.347 31 K HA 0.257 4.577 4.320 -0.000 0.000 0.262 31 K C -0.998 175.561 176.600 -0.070 0.000 1.052 31 K CA -0.392 55.861 56.287 -0.057 0.000 0.946 31 K CB 1.686 34.159 32.500 -0.046 0.000 1.220 31 K HN 0.173 nan 8.250 nan 0.000 0.450 32 V N 3.598 123.477 119.914 -0.058 0.000 2.439 32 V HA 0.012 4.132 4.120 -0.000 0.000 0.282 32 V C 0.892 176.966 176.094 -0.033 0.000 1.039 32 V CA -0.437 61.832 62.300 -0.051 0.000 0.913 32 V CB 1.322 33.118 31.823 -0.044 0.000 0.983 32 V HN 0.737 nan 8.190 nan 0.000 0.460 33 E N 2.293 122.476 120.200 -0.028 0.000 2.097 33 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 33 E C 0.570 177.162 176.600 -0.014 0.000 1.000 33 E CA 1.348 57.737 56.400 -0.019 0.000 0.804 33 E CB 0.057 29.748 29.700 -0.015 0.000 0.740 33 E HN 0.772 nan 8.360 nan 0.000 0.454 34 D N -3.995 116.397 120.400 -0.013 0.000 3.257 34 D HA 0.138 4.778 4.640 -0.000 0.000 0.289 34 D C 0.276 176.573 176.300 -0.005 0.000 0.958 34 D CA 0.667 54.661 54.000 -0.009 0.000 0.772 34 D CB -0.020 40.776 40.800 -0.006 0.000 2.574 34 D HN 0.285 nan 8.370 nan 0.000 0.515 35 G N 2.363 111.161 108.800 -0.003 0.000 2.697 35 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.200 35 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.200 35 G C 0.601 175.504 174.900 0.004 0.000 1.106 35 G CA 1.004 46.105 45.100 0.001 0.000 0.748 35 G HN 1.423 nan 8.290 nan 0.000 0.503 36 D N -1.676 118.727 120.400 0.005 0.000 2.505 36 D HA -0.232 4.408 4.640 -0.000 0.000 0.175 36 D C 1.753 178.068 176.300 0.024 0.000 0.932 36 D CA 2.451 56.458 54.000 0.011 0.000 1.006 36 D CB -1.744 39.062 40.800 0.010 0.000 1.060 36 D HN 1.716 nan 8.370 nan 0.000 0.471 37 V N -0.576 119.351 119.914 0.022 0.000 3.362 37 V HA 0.069 4.189 4.120 -0.000 0.000 0.275 37 V C 1.082 177.207 176.094 0.051 0.000 1.208 37 V CA 0.610 62.928 62.300 0.030 0.000 1.195 37 V CB -0.884 30.953 31.823 0.023 0.000 0.843 37 V HN 0.342 nan 8.190 nan 0.000 0.556 38 I N 2.263 122.870 120.570 0.061 0.000 2.291 38 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 38 I C 0.452 176.685 176.117 0.194 0.000 1.064 38 I CA 0.105 61.474 61.300 0.114 0.000 1.269 38 I CB 0.105 38.137 38.000 0.053 0.000 1.418 38 I HN 0.427 nan 8.210 nan 0.000 0.485 39 A N 4.823 127.776 122.820 0.222 0.000 2.498 39 A HA 0.976 5.296 4.320 -0.000 0.000 0.298 39 A C -0.174 177.443 177.584 0.055 0.000 1.075 39 A CA -0.403 51.722 52.037 0.147 0.000 0.714 39 A CB 2.071 21.102 19.000 0.053 0.000 1.299 39 A HN 0.740 nan 8.150 nan 0.000 0.407 40 G N -0.721 107.922 108.800 -0.262 0.000 2.708 40 G HA2 0.640 4.600 3.960 -0.000 0.000 0.289 40 G HA3 0.640 4.600 3.960 -0.000 0.000 0.289 40 G C -1.106 173.563 174.900 -0.386 0.000 1.416 40 G CA -0.389 44.358 45.100 -0.588 0.000 0.829 40 G HN 0.804 nan 8.290 nan 0.000 0.480 41 T N 0.233 114.590 114.554 -0.327 0.000 2.829 41 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 41 T C 0.007 174.598 174.700 -0.183 0.000 0.999 41 T CA -0.355 61.628 62.100 -0.195 0.000 0.983 41 T CB 1.872 70.667 68.868 -0.121 0.000 0.968 41 T HN 0.401 nan 8.240 nan 0.000 0.446 42 V N 4.018 123.855 119.914 -0.128 0.000 2.479 42 V HA 0.047 4.167 4.120 -0.000 0.000 0.281 42 V C 1.139 177.192 176.094 -0.068 0.000 1.031 42 V CA 0.264 62.509 62.300 -0.092 0.000 1.038 42 V CB 0.827 32.614 31.823 -0.061 0.000 0.981 42 V HN 0.856 nan 8.190 nan 0.000 0.478 43 V N 2.995 122.874 119.914 -0.057 0.000 2.949 43 V HA 0.210 4.330 4.120 -0.000 0.000 0.245 43 V C 0.485 176.565 176.094 -0.023 0.000 1.086 43 V CA 1.073 63.350 62.300 -0.038 0.000 1.097 43 V CB 0.217 32.021 31.823 -0.032 0.000 0.762 43 V HN 0.978 nan 8.190 nan 0.000 0.470 44 D N -1.520 118.869 120.400 -0.019 0.000 2.653 44 D HA 0.322 4.962 4.640 -0.000 0.000 0.258 44 D C -1.870 174.427 176.300 -0.005 0.000 1.252 44 D CA -0.374 53.621 54.000 -0.009 0.000 0.777 44 D CB 2.299 43.098 40.800 -0.003 0.000 1.339 44 D HN -0.158 nan 8.370 nan 0.000 0.422 45 I N 2.442 123.012 120.570 0.000 0.000 2.390 45 I HA 0.284 4.454 4.170 -0.000 0.000 0.283 45 I C 0.235 176.362 176.117 0.017 0.000 1.016 45 I CA -0.345 60.958 61.300 0.005 0.000 1.151 45 I CB 1.014 39.016 38.000 0.004 0.000 1.293 45 I HN 0.275 nan 8.210 nan 0.000 0.458 46 E N 3.525 123.736 120.200 0.020 0.000 2.232 46 E HA 0.353 4.703 4.350 -0.000 0.000 0.264 46 E C -0.853 175.783 176.600 0.061 0.000 0.973 46 E CA -0.926 55.498 56.400 0.039 0.000 0.849 46 E CB 1.924 31.639 29.700 0.025 0.000 1.198 46 E HN 0.431 nan 8.360 nan 0.000 0.407 47 H N 0.770 119.829 119.070 -0.018 0.000 2.580 47 H HA 0.117 4.673 4.556 -0.000 0.000 0.322 47 H C -1.144 174.166 175.328 -0.031 0.000 1.082 47 H CA -0.329 55.705 56.048 -0.024 0.000 1.383 47 H CB 0.773 30.523 29.762 -0.020 0.000 1.450 47 H HN 0.259 nan 8.280 nan 0.000 0.505 48 D N 5.934 126.006 120.400 -0.546 0.000 2.443 48 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 48 D C -1.858 174.031 176.300 -0.685 0.000 1.097 48 D CA -2.658 51.053 54.000 -0.481 0.000 0.865 48 D CB 1.494 42.123 40.800 -0.284 0.000 1.034 48 D HN 0.406 nan 8.370 nan 0.000 0.511 49 P HA -0.138 nan 4.420 nan 0.000 0.217 49 P C 0.823 177.958 177.300 -0.276 0.000 1.148 49 P CA 1.136 64.070 63.100 -0.277 0.000 0.828 49 P CB 0.285 31.977 31.700 -0.012 0.000 0.783 50 A N -0.658 121.814 122.820 -0.581 0.000 2.067 50 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 50 A C 1.926 179.301 177.584 -0.348 0.000 1.156 50 A CA 0.924 52.502 52.037 -0.765 0.000 0.683 50 A CB -0.413 17.832 19.000 -1.258 0.000 0.808 50 A HN 0.149 nan 8.150 nan 0.000 0.455 51 R N -1.675 118.661 120.500 -0.274 0.000 2.531 51 R HA 0.255 4.595 4.340 -0.000 0.000 0.316 51 R C 0.084 176.329 176.300 -0.092 0.000 0.955 51 R CA 0.550 56.556 56.100 -0.156 0.000 1.120 51 R CB 0.342 30.555 30.300 -0.145 0.000 1.361 51 R HN 0.229 nan 8.270 nan 0.000 0.534 52 S N 0.432 116.072 115.700 -0.100 0.000 3.682 52 S HA -0.184 4.286 4.470 -0.000 0.000 0.354 52 S C -0.274 174.355 174.600 0.048 0.000 1.034 52 S CA 0.746 58.978 58.200 0.053 0.000 1.084 52 S CB -1.109 62.133 63.200 0.070 0.000 0.903 52 S HN 0.672 nan 8.310 nan 0.000 0.470 53 A N 0.533 123.341 122.820 -0.021 0.000 2.606 53 A HA 0.880 5.200 4.320 -0.000 0.000 0.293 53 A C -2.903 174.676 177.584 -0.009 0.000 1.082 53 A CA -1.603 50.437 52.037 0.004 0.000 0.685 53 A CB 1.412 20.398 19.000 -0.024 0.000 1.284 53 A HN 0.130 nan 8.150 nan 0.000 0.408 54 P HA 0.458 nan 4.420 nan 0.000 0.274 54 P C -0.703 176.587 177.300 -0.017 0.000 1.246 54 P CA -0.126 62.984 63.100 0.016 0.000 0.795 54 P CB 1.471 33.187 31.700 0.026 0.000 1.006 55 V N -0.150 119.755 119.914 -0.015 0.000 3.087 55 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 55 V C -1.381 174.710 176.094 -0.005 0.000 1.187 55 V CA -0.896 61.392 62.300 -0.020 0.000 0.999 55 V CB 2.129 33.925 31.823 -0.044 0.000 1.049 55 V HN 0.812 nan 8.190 nan 0.000 0.431 56 A N 4.190 127.011 122.820 0.001 0.000 2.318 56 A HA 0.952 5.272 4.320 -0.000 0.000 0.324 56 A C -0.020 177.568 177.584 0.007 0.000 1.170 56 A CA -0.031 52.007 52.037 0.002 0.000 0.810 56 A CB 1.431 20.430 19.000 -0.002 0.000 1.198 56 A HN 1.886 nan 8.150 nan 0.000 0.484 57 A N 1.863 124.683 122.820 0.001 0.000 2.366 57 A HA 0.620 4.940 4.320 -0.000 0.000 0.272 57 A C -0.344 177.227 177.584 -0.022 0.000 1.135 57 A CA -0.222 51.818 52.037 0.005 0.000 0.804 57 A CB 0.271 19.274 19.000 0.004 0.000 1.064 57 A HN 1.174 nan 8.150 nan 0.000 0.499 58 V N 2.723 122.625 119.914 -0.021 0.000 2.709 58 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 58 V C -0.352 175.655 176.094 -0.145 0.000 1.062 58 V CA -0.639 61.573 62.300 -0.146 0.000 0.901 58 V CB 2.004 33.668 31.823 -0.265 0.000 1.003 58 V HN 0.994 nan 8.190 nan 0.000 0.425 59 E N 3.197 123.266 120.200 -0.218 0.000 2.133 59 E HA 0.516 4.866 4.350 -0.000 0.000 0.274 59 E C -1.475 174.989 176.600 -0.228 0.000 0.930 59 E CA -0.354 55.983 56.400 -0.105 0.000 0.770 59 E CB 1.689 31.358 29.700 -0.053 0.000 1.104 59 E HN 0.478 nan 8.360 nan 0.000 0.403 60 F N 1.298 121.250 119.950 0.005 0.000 2.379 60 F HA 0.147 4.674 4.527 -0.000 0.000 0.332 60 F C 1.740 177.542 175.800 0.003 0.000 1.096 60 F CA -0.364 57.639 58.000 0.004 0.000 1.105 60 F CB 0.926 39.929 39.000 0.005 0.000 1.189 60 F HN 0.537 nan 8.300 nan 0.000 0.515 61 E N 0.497 120.800 120.200 0.171 0.000 2.197 61 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 61 E C 0.606 177.262 176.600 0.094 0.000 1.029 61 E CA 1.726 58.185 56.400 0.098 0.000 0.828 61 E CB -0.234 29.518 29.700 0.087 0.000 0.737 61 E HN 0.569 nan 8.360 nan 0.000 0.464 62 D N -0.718 119.755 120.400 0.121 0.000 2.881 62 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 62 D C 0.983 177.330 176.300 0.078 0.000 1.249 62 D CA 0.488 54.534 54.000 0.078 0.000 0.839 62 D CB 0.055 40.886 40.800 0.051 0.000 1.042 62 D HN 0.249 nan 8.370 nan 0.000 0.475 63 G N 0.734 109.586 108.800 0.086 0.000 2.205 63 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.269 63 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.269 63 G C -0.071 174.885 174.900 0.093 0.000 0.977 63 G CA 0.213 45.357 45.100 0.074 0.000 0.652 63 G HN 0.484 nan 8.290 nan 0.000 0.539 64 D N 0.209 120.695 120.400 0.142 0.000 2.317 64 D HA 0.386 5.026 4.640 -0.000 0.000 0.252 64 D C 0.608 177.056 176.300 0.246 0.000 1.174 64 D CA -0.038 54.054 54.000 0.153 0.000 0.866 64 D CB 0.915 41.766 40.800 0.084 0.000 1.127 64 D HN 0.238 nan 8.370 nan 0.000 0.467 65 R N 3.127 123.718 120.500 0.152 0.000 2.246 65 R HA 0.355 4.695 4.340 -0.000 0.000 0.332 65 R C -0.931 175.446 176.300 0.128 0.000 0.974 65 R CA -0.408 55.773 56.100 0.135 0.000 0.837 65 R CB 0.405 30.749 30.300 0.072 0.000 1.145 65 R HN 0.350 nan 8.270 nan 0.000 0.467 66 R N 3.738 124.343 120.500 0.174 0.000 2.698 66 R HA 0.431 4.771 4.340 -0.000 0.000 0.275 66 R C -0.730 175.643 176.300 0.121 0.000 1.001 66 R CA -0.947 55.233 56.100 0.133 0.000 0.896 66 R CB 1.828 32.210 30.300 0.136 0.000 1.218 66 R HN 0.357 nan 8.270 nan 0.000 0.462 67 L N 2.411 123.675 121.223 0.069 0.000 2.436 67 L HA 0.482 4.822 4.340 -0.000 0.000 0.265 67 L C -0.014 176.891 176.870 0.058 0.000 1.168 67 L CA -0.196 54.672 54.840 0.047 0.000 0.815 67 L CB 0.671 42.739 42.059 0.014 0.000 1.109 67 L HN 0.507 nan 8.230 nan 0.000 0.462 68 I N 1.812 122.411 120.570 0.049 0.000 2.802 68 I HA 0.190 4.360 4.170 -0.000 0.000 0.298 68 I C -0.772 175.361 176.117 0.026 0.000 1.176 68 I CA -0.880 60.456 61.300 0.059 0.000 1.025 68 I CB 2.204 40.274 38.000 0.117 0.000 1.243 68 I HN 0.327 nan 8.210 nan 0.000 0.424 69 L N 6.181 127.413 121.223 0.015 0.000 2.742 69 L HA 0.197 4.537 4.340 -0.000 0.000 0.275 69 L C 0.119 177.002 176.870 0.022 0.000 1.141 69 L CA 0.418 55.257 54.840 -0.001 0.000 0.987 69 L CB -0.004 42.045 42.059 -0.017 0.000 1.319 69 L HN 0.684 nan 8.230 nan 0.000 0.478 70 A N 8.543 131.368 122.820 0.010 0.000 2.354 70 A HA 0.593 4.913 4.320 -0.000 0.000 0.281 70 A C -2.223 175.370 177.584 0.015 0.000 1.174 70 A CA -1.093 50.952 52.037 0.014 0.000 0.828 70 A CB -0.050 18.954 19.000 0.006 0.000 1.099 70 A HN 0.623 nan 8.150 nan 0.000 0.516 71 P HA 0.236 nan 4.420 nan 0.000 0.279 71 P C -0.127 177.180 177.300 0.013 0.000 1.276 71 P CA -0.667 62.445 63.100 0.021 0.000 0.801 71 P CB 0.552 32.268 31.700 0.027 0.000 1.127 72 E N 0.181 120.388 120.200 0.012 0.000 2.383 72 E HA 0.324 4.674 4.350 -0.000 0.000 0.264 72 E C 0.231 176.835 176.600 0.006 0.000 1.050 72 E CA 0.054 56.458 56.400 0.007 0.000 0.896 72 E CB -0.312 29.392 29.700 0.006 0.000 0.982 72 E HN 0.702 nan 8.360 nan 0.000 0.424 73 G N 2.126 110.928 108.800 0.003 0.000 2.326 73 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.286 73 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.286 73 G C -0.606 174.294 174.900 -0.000 0.000 1.096 73 G CA 0.122 45.223 45.100 0.001 0.000 1.003 73 G HN 0.405 nan 8.290 nan 0.000 0.503 74 V N -0.104 119.810 119.914 -0.001 0.000 2.577 74 V HA 0.889 5.009 4.120 -0.000 0.000 0.303 74 V C 0.729 176.819 176.094 -0.008 0.000 1.042 74 V CA 0.081 62.378 62.300 -0.005 0.000 0.872 74 V CB 1.870 33.692 31.823 -0.002 0.000 0.998 74 V HN 1.030 nan 8.190 nan 0.000 0.423 75 G N 2.667 111.459 108.800 -0.012 0.000 2.600 75 G HA2 0.635 4.595 3.960 -0.000 0.000 0.303 75 G HA3 0.635 4.595 3.960 -0.000 0.000 0.303 75 G C -0.757 174.131 174.900 -0.020 0.000 1.253 75 G CA -0.772 44.319 45.100 -0.014 0.000 0.974 75 G HN 0.553 nan 8.290 nan 0.000 0.483 76 V N 0.806 120.709 119.914 -0.019 0.000 2.673 76 V HA 0.405 4.525 4.120 -0.000 0.000 0.303 76 V C 1.686 177.765 176.094 -0.026 0.000 1.046 76 V CA 1.794 64.080 62.300 -0.023 0.000 1.126 76 V CB 0.367 32.179 31.823 -0.018 0.000 0.934 76 V HN 1.962 nan 8.190 nan 0.000 0.487 77 G N 3.711 112.491 108.800 -0.034 0.000 2.284 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.230 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.230 77 G C -0.073 174.804 174.900 -0.039 0.000 1.021 77 G CA 0.052 45.132 45.100 -0.034 0.000 0.619 77 G HN 0.731 nan 8.290 nan 0.000 0.510 78 D N 1.266 121.644 120.400 -0.038 0.000 2.449 78 D HA 0.440 5.080 4.640 -0.000 0.000 0.236 78 D C 0.447 176.715 176.300 -0.055 0.000 1.149 78 D CA 0.574 54.551 54.000 -0.038 0.000 0.878 78 D CB 0.707 41.489 40.800 -0.031 0.000 1.198 78 D HN 0.474 nan 8.370 nan 0.000 0.446 79 E N 1.621 121.792 120.200 -0.048 0.000 2.133 79 E HA 0.376 4.726 4.350 -0.000 0.000 0.274 79 E C -1.043 175.526 176.600 -0.051 0.000 0.930 79 E CA -0.596 55.767 56.400 -0.061 0.000 0.770 79 E CB 0.621 30.294 29.700 -0.044 0.000 1.104 79 E HN 0.339 nan 8.360 nan 0.000 0.403 80 L N 3.317 124.496 121.223 -0.073 0.000 2.334 80 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 80 L C -0.215 176.655 176.870 -0.001 0.000 1.020 80 L CA -0.817 54.002 54.840 -0.035 0.000 0.812 80 L CB 1.835 43.873 42.059 -0.036 0.000 1.264 80 L HN 0.523 nan 8.230 nan 0.000 0.439 81 Q N 1.590 121.412 119.800 0.037 0.000 2.347 81 Q HA 0.624 4.964 4.340 -0.000 0.000 0.271 81 Q C -1.539 174.506 176.000 0.074 0.000 1.064 81 Q CA -0.786 55.056 55.803 0.065 0.000 0.800 81 Q CB 3.384 32.144 28.738 0.036 0.000 1.304 81 Q HN 0.300 nan 8.270 nan 0.000 0.438 82 V N 1.208 121.181 119.914 0.097 0.000 2.447 82 V HA 0.902 5.022 4.120 -0.000 0.000 0.292 82 V C 0.025 176.129 176.094 0.016 0.000 1.021 82 V CA -0.329 61.999 62.300 0.047 0.000 0.850 82 V CB 1.277 33.138 31.823 0.064 0.000 1.005 82 V HN 0.959 nan 8.190 nan 0.000 0.426 83 G N 2.511 111.307 108.800 -0.007 0.000 2.313 83 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 83 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 83 G C 0.050 174.945 174.900 -0.010 0.000 1.356 83 G CA 0.081 45.175 45.100 -0.009 0.000 0.833 83 G HN 0.396 nan 8.290 nan 0.000 0.552 84 V N 0.202 120.112 119.914 -0.006 0.000 2.490 84 V HA -0.047 4.073 4.120 -0.000 0.000 0.250 84 V C 2.424 178.520 176.094 0.004 0.000 1.061 84 V CA 2.440 64.739 62.300 -0.001 0.000 1.064 84 V CB -0.341 31.483 31.823 0.001 0.000 0.670 84 V HN 0.609 nan 8.190 nan 0.000 0.461 85 S N -0.023 115.680 115.700 0.005 0.000 2.605 85 S HA 0.459 4.929 4.470 -0.000 0.000 0.217 85 S C 1.054 175.659 174.600 0.008 0.000 0.958 85 S CA 0.233 58.437 58.200 0.007 0.000 0.919 85 S CB -0.172 63.033 63.200 0.007 0.000 0.780 85 S HN 0.591 nan 8.310 nan 0.000 0.507 86 A N 2.062 124.886 122.820 0.007 0.000 2.561 86 A HA 0.085 4.405 4.320 -0.000 0.000 0.234 86 A C 0.510 178.098 177.584 0.008 0.000 1.055 86 A CA 0.064 52.106 52.037 0.009 0.000 0.756 86 A CB 0.041 19.044 19.000 0.005 0.000 0.986 86 A HN 0.479 nan 8.150 nan 0.000 0.505 87 E N 0.604 120.809 120.200 0.008 0.000 2.409 87 E HA 0.232 4.582 4.350 -0.000 0.000 0.257 87 E C -0.493 176.111 176.600 0.007 0.000 1.150 87 E CA -0.212 56.192 56.400 0.006 0.000 0.942 87 E CB 0.305 30.008 29.700 0.005 0.000 0.979 87 E HN 0.549 nan 8.360 nan 0.000 0.447 88 I N 2.940 123.514 120.570 0.007 0.000 2.234 88 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 88 I C -0.220 175.901 176.117 0.008 0.000 1.131 88 I CA -0.141 61.164 61.300 0.009 0.000 1.335 88 I CB -0.007 37.998 38.000 0.009 0.000 1.511 88 I HN 0.295 nan 8.210 nan 0.000 0.588 89 A N 5.162 127.987 122.820 0.008 0.000 2.469 89 A HA 0.806 5.126 4.320 -0.000 0.000 0.299 89 A C -2.745 174.845 177.584 0.010 0.000 1.098 89 A CA -1.796 50.245 52.037 0.007 0.000 0.737 89 A CB 1.175 20.177 19.000 0.004 0.000 1.312 89 A HN 0.144 nan 8.150 nan 0.000 0.414 90 P HA 0.233 nan 4.420 nan 0.000 0.261 90 P C 1.048 178.356 177.300 0.013 0.000 1.173 90 P CA 2.450 65.558 63.100 0.013 0.000 0.760 90 P CB 0.489 32.194 31.700 0.010 0.000 0.783 91 G N 1.884 110.697 108.800 0.021 0.000 2.213 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 91 G C 0.295 175.214 174.900 0.031 0.000 0.991 91 G CA -0.372 44.743 45.100 0.026 0.000 0.629 91 G HN 0.537 nan 8.290 nan 0.000 0.517 92 N N 0.883 119.596 118.700 0.021 0.000 2.498 92 N HA 0.612 5.352 4.740 -0.000 0.000 0.287 92 N C -0.269 175.241 175.510 -0.001 0.000 1.097 92 N CA 0.370 53.430 53.050 0.017 0.000 0.973 92 N CB 1.237 39.731 38.487 0.012 0.000 1.153 92 N HN 0.131 nan 8.380 nan 0.000 0.472 93 T N 2.718 117.257 114.554 -0.025 0.000 2.797 93 T HA 0.720 5.070 4.350 -0.000 0.000 0.279 93 T C -0.552 174.087 174.700 -0.102 0.000 0.991 93 T CA -0.633 61.400 62.100 -0.112 0.000 0.979 93 T CB 0.086 68.809 68.868 -0.241 0.000 0.943 93 T HN 0.411 nan 8.240 nan 0.000 0.444 94 L N 0.947 122.110 121.223 -0.100 0.000 2.653 94 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 94 L C -3.045 173.795 176.870 -0.049 0.000 0.969 94 L CA -2.696 52.107 54.840 -0.062 0.000 0.869 94 L CB 1.761 43.807 42.059 -0.022 0.000 1.439 94 L HN 0.264 nan 8.230 nan 0.000 0.414 95 P HA 0.013 nan 4.420 nan 0.000 0.263 95 P C 1.032 178.332 177.300 -0.000 0.000 1.175 95 P CA 0.060 63.150 63.100 -0.016 0.000 0.761 95 P CB 1.046 32.742 31.700 -0.007 0.000 0.794 96 L N 2.543 123.757 121.223 -0.014 0.000 2.089 96 L HA -0.316 4.024 4.340 -0.000 0.000 0.213 96 L C 2.616 179.470 176.870 -0.027 0.000 1.079 96 L CA 2.178 56.996 54.840 -0.037 0.000 0.758 96 L CB -0.979 41.028 42.059 -0.087 0.000 0.891 96 L HN 0.439 nan 8.230 nan 0.000 0.433 97 A N -0.178 122.640 122.820 -0.002 0.000 1.865 97 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 97 A C 2.061 179.800 177.584 0.257 0.000 1.191 97 A CA 1.718 53.830 52.037 0.125 0.000 0.623 97 A CB -0.390 18.659 19.000 0.082 0.000 0.826 97 A HN 0.387 nan 8.150 nan 0.000 0.444 98 E N -0.055 120.219 120.200 0.124 0.000 2.472 98 E HA 0.003 4.353 4.350 -0.000 0.000 0.200 98 E C 0.275 176.931 176.600 0.093 0.000 1.046 98 E CA 0.155 56.607 56.400 0.086 0.000 0.871 98 E CB -0.288 29.436 29.700 0.042 0.000 0.806 98 E HN 0.481 nan 8.360 nan 0.000 0.533 99 I N 3.796 124.453 120.570 0.145 0.000 2.395 99 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 99 I C -2.059 174.152 176.117 0.157 0.000 1.023 99 I CA -2.627 58.745 61.300 0.121 0.000 1.350 99 I CB 0.614 38.672 38.000 0.097 0.000 1.409 99 I HN -0.216 nan 8.210 nan 0.000 0.507 100 P HA 0.188 nan 4.420 nan 0.000 0.278 100 P C -0.302 177.043 177.300 0.076 0.000 1.238 100 P CA -0.411 62.702 63.100 0.021 0.000 0.794 100 P CB 0.997 32.695 31.700 -0.003 0.000 0.955 101 E N 0.716 120.954 120.200 0.064 0.000 2.451 101 E HA 0.193 4.543 4.350 -0.000 0.000 0.256 101 E C 1.224 177.854 176.600 0.050 0.000 1.294 101 E CA 0.150 56.607 56.400 0.094 0.000 1.005 101 E CB -0.356 29.391 29.700 0.080 0.000 0.990 101 E HN 0.744 nan 8.360 nan 0.000 0.505 102 G N -0.677 108.149 108.800 0.044 0.000 2.205 102 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.269 102 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.269 102 G C 0.188 175.104 174.900 0.027 0.000 0.977 102 G CA 0.533 45.650 45.100 0.028 0.000 0.652 102 G HN 0.286 nan 8.290 nan 0.000 0.539 103 V N 2.035 121.970 119.914 0.035 0.000 2.383 103 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 103 V C -1.670 174.443 176.094 0.032 0.000 1.036 103 V CA -1.624 60.695 62.300 0.031 0.000 0.889 103 V CB 1.690 33.534 31.823 0.035 0.000 0.985 103 V HN 0.050 nan 8.190 nan 0.000 0.459 104 P HA 0.249 nan 4.420 nan 0.000 0.268 104 P C -0.786 176.533 177.300 0.033 0.000 1.204 104 P CA 0.223 63.339 63.100 0.027 0.000 0.768 104 P CB 0.771 32.484 31.700 0.022 0.000 0.842 105 V N 2.810 122.747 119.914 0.038 0.000 3.102 105 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 105 V C 0.135 176.264 176.094 0.059 0.000 1.135 105 V CA -0.521 61.809 62.300 0.048 0.000 1.022 105 V CB 2.126 33.980 31.823 0.051 0.000 1.056 105 V HN 0.850 nan 8.190 nan 0.000 0.436 106 C N 0.509 119.852 119.300 0.073 0.000 3.236 106 C HA 0.823 5.283 4.460 -0.000 0.000 0.312 106 C C 0.077 175.133 174.990 0.109 0.000 1.374 106 C CA -0.904 58.163 59.018 0.081 0.000 1.455 106 C CB 1.131 28.907 27.740 0.060 0.000 1.834 106 C HN 1.125 nan 8.230 nan 0.000 0.460 107 N N 0.058 118.812 118.700 0.089 0.000 2.671 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.261 107 N C -0.606 174.990 175.510 0.144 0.000 1.053 107 N CA 0.778 53.864 53.050 0.060 0.000 0.732 107 N CB -0.925 37.580 38.487 0.030 0.000 0.887 107 N HN 0.850 nan 8.380 nan 0.000 0.546 108 V N 1.305 121.305 119.914 0.142 0.000 2.546 108 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 108 V C 1.011 177.160 176.094 0.092 0.000 1.050 108 V CA -0.546 61.861 62.300 0.179 0.000 0.981 108 V CB 1.437 33.413 31.823 0.255 0.000 0.990 108 V HN 0.282 nan 8.190 nan 0.000 0.474 109 E N 2.020 122.279 120.200 0.098 0.000 2.343 109 E HA 0.176 4.526 4.350 -0.000 0.000 0.269 109 E C 0.658 177.280 176.600 0.038 0.000 1.047 109 E CA -0.122 56.284 56.400 0.010 0.000 0.874 109 E CB 1.238 30.973 29.700 0.058 0.000 1.033 109 E HN 0.653 nan 8.360 nan 0.000 0.409 110 S N 1.435 117.093 115.700 -0.069 0.000 2.439 110 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 110 S C 0.592 175.234 174.600 0.071 0.000 1.029 110 S CA 0.178 58.429 58.200 0.085 0.000 0.946 110 S CB 0.372 63.543 63.200 -0.048 0.000 0.797 110 S HN 0.378 nan 8.310 nan 0.000 0.504 111 S N 2.241 117.950 115.700 0.015 0.000 2.594 111 S HA 0.526 4.996 4.470 -0.000 0.000 0.296 111 S C -3.042 171.566 174.600 0.013 0.000 1.124 111 S CA -1.799 56.411 58.200 0.017 0.000 1.011 111 S CB 1.619 64.821 63.200 0.003 0.000 1.016 111 S HN 0.133 nan 8.310 nan 0.000 0.485 112 P HA 0.109 nan 4.420 nan 0.000 0.255 112 P C 0.858 178.165 177.300 0.012 0.000 1.161 112 P CA 1.508 64.618 63.100 0.016 0.000 0.768 112 P CB -0.085 31.622 31.700 0.011 0.000 0.746 113 G N 3.912 112.724 108.800 0.021 0.000 2.176 113 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 113 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 113 G C 0.500 175.404 174.900 0.008 0.000 0.979 113 G CA 0.378 45.489 45.100 0.017 0.000 0.641 113 G HN 0.596 nan 8.290 nan 0.000 0.530 114 D N -0.236 120.162 120.400 -0.002 0.000 2.363 114 D HA 0.377 5.017 4.640 -0.000 0.000 0.226 114 D C 1.929 178.199 176.300 -0.050 0.000 1.020 114 D CA 1.127 55.108 54.000 -0.032 0.000 0.892 114 D CB -0.474 40.294 40.800 -0.054 0.000 0.900 114 D HN 1.592 nan 8.370 nan 0.000 0.531 115 G N -1.065 107.726 108.800 -0.016 0.000 2.176 115 G HA2 0.041 4.001 3.960 -0.000 0.000 0.253 115 G HA3 0.041 4.001 3.960 -0.000 0.000 0.253 115 G C 0.749 175.496 174.900 -0.255 0.000 0.979 115 G CA 0.089 45.143 45.100 -0.078 0.000 0.641 115 G HN 1.435 nan 8.290 nan 0.000 0.530 116 G N -1.191 107.511 108.800 -0.163 0.000 3.067 116 G HA2 0.364 4.324 3.960 -0.000 0.000 0.686 116 G HA3 0.364 4.324 3.960 -0.000 0.000 0.686 116 G C 0.050 174.794 174.900 -0.260 0.000 1.119 116 G CA 0.551 45.521 45.100 -0.217 0.000 0.790 116 G HN 0.811 nan 8.290 nan 0.000 0.605 117 K N 0.855 121.046 120.400 -0.349 0.000 2.567 117 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 117 K C 0.845 177.200 176.600 -0.408 0.000 1.412 117 K CA 0.457 56.449 56.287 -0.492 0.000 1.020 117 K CB 0.405 32.386 32.500 -0.865 0.000 1.487 117 K HN 0.453 nan 8.250 nan 0.000 0.531 118 F N 1.827 121.773 119.950 -0.008 0.000 2.371 118 F HA 0.461 4.988 4.527 -0.000 0.000 0.329 118 F C 0.745 176.545 175.800 0.000 0.000 1.107 118 F CA -0.732 57.267 58.000 -0.002 0.000 1.137 118 F CB 0.731 39.733 39.000 0.004 0.000 1.214 118 F HN 0.122 nan 8.300 nan 0.000 0.536 119 A N 2.284 125.232 122.820 0.213 0.000 1.900 119 A HA -0.213 4.107 4.320 -0.000 0.000 0.251 119 A C 0.641 178.265 177.584 0.066 0.000 1.334 119 A CA 0.672 52.777 52.037 0.113 0.000 0.728 119 A CB -1.166 17.897 19.000 0.105 0.000 1.197 119 A HN 0.915 nan 8.150 nan 0.000 0.278 120 R N -0.077 120.446 120.500 0.039 0.000 2.555 120 R HA 0.424 4.764 4.340 -0.000 0.000 0.312 120 R C 0.810 177.107 176.300 -0.004 0.000 0.938 120 R CA 0.376 56.479 56.100 0.005 0.000 1.112 120 R CB 0.438 30.723 30.300 -0.026 0.000 1.535 120 R HN 1.203 nan 8.270 nan 0.000 0.525 121 A N 1.480 124.304 122.820 0.007 0.000 2.272 121 A HA 0.422 4.742 4.320 -0.000 0.000 0.275 121 A C 0.269 177.854 177.584 0.002 0.000 1.096 121 A CA -0.227 51.810 52.037 -0.000 0.000 0.822 121 A CB 0.466 19.472 19.000 0.010 0.000 1.088 121 A HN 0.143 nan 8.150 nan 0.000 0.495 122 S N -0.038 115.661 115.700 -0.002 0.000 2.702 122 S HA 0.285 4.755 4.470 -0.000 0.000 0.314 122 S C 1.536 176.139 174.600 0.004 0.000 1.244 122 S CA 1.223 59.423 58.200 -0.000 0.000 1.058 122 S CB -0.324 62.875 63.200 -0.001 0.000 0.783 122 S HN 2.200 nan 8.310 nan 0.000 0.503 123 G N 1.721 110.524 108.800 0.005 0.000 2.219 123 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.271 123 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.271 123 G C 0.418 175.324 174.900 0.011 0.000 0.991 123 G CA 0.658 45.762 45.100 0.007 0.000 0.685 123 G HN 1.337 nan 8.290 nan 0.000 0.531 124 V N -1.828 118.095 119.914 0.015 0.000 3.385 124 V HA 0.833 4.953 4.120 -0.000 0.000 0.301 124 V C 0.008 176.117 176.094 0.025 0.000 1.082 124 V CA -0.221 62.092 62.300 0.021 0.000 1.085 124 V CB 1.694 33.532 31.823 0.026 0.000 1.152 124 V HN 1.431 nan 8.190 nan 0.000 0.465 125 N N -0.308 118.408 118.700 0.027 0.000 2.935 125 N HA 0.694 5.434 4.740 -0.000 0.000 0.248 125 N C -1.043 174.485 175.510 0.030 0.000 1.276 125 N CA -0.097 52.971 53.050 0.031 0.000 0.906 125 N CB 1.511 40.013 38.487 0.025 0.000 1.564 125 N HN 1.209 nan 8.380 nan 0.000 0.500 126 A N 0.372 123.214 122.820 0.037 0.000 2.281 126 A HA 0.752 5.072 4.320 -0.000 0.000 0.329 126 A C -0.849 176.748 177.584 0.022 0.000 1.122 126 A CA -0.398 51.656 52.037 0.028 0.000 0.850 126 A CB 1.375 20.403 19.000 0.046 0.000 1.207 126 A HN 0.696 nan 8.150 nan 0.000 0.495 127 Q N 0.581 120.387 119.800 0.011 0.000 2.337 127 Q HA 0.468 4.808 4.340 -0.000 0.000 0.264 127 Q C -1.558 174.449 176.000 0.012 0.000 1.007 127 Q CA -0.441 55.370 55.803 0.013 0.000 0.727 127 Q CB 1.200 29.943 28.738 0.009 0.000 1.256 127 Q HN 0.687 nan 8.270 nan 0.000 0.467 128 L N 5.366 126.603 121.223 0.023 0.000 2.500 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 128 L C -0.616 176.279 176.870 0.042 0.000 1.149 128 L CA 0.896 55.750 54.840 0.023 0.000 0.897 128 L CB 0.028 42.111 42.059 0.040 0.000 1.178 128 L HN 0.972 nan 8.230 nan 0.000 0.473 129 L N 2.923 124.163 121.223 0.030 0.000 2.356 129 L HA 0.245 4.585 4.340 -0.000 0.000 0.193 129 L C 0.637 177.552 176.870 0.075 0.000 1.087 129 L CA 0.300 55.164 54.840 0.041 0.000 0.817 129 L CB -0.217 41.853 42.059 0.018 0.000 1.035 129 L HN 0.560 nan 8.230 nan 0.000 0.482 130 T N -1.647 112.943 114.554 0.061 0.000 2.912 130 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 130 T C -0.947 173.808 174.700 0.091 0.000 1.030 130 T CA -0.475 61.680 62.100 0.092 0.000 1.020 130 T CB 2.299 71.193 68.868 0.044 0.000 1.056 130 T HN 0.008 nan 8.240 nan 0.000 0.480 131 H N 0.241 119.313 119.070 0.003 0.000 3.424 131 H HA 0.815 5.371 4.556 -0.000 0.000 0.249 131 H C -0.278 175.052 175.328 0.003 0.000 1.664 131 H CA -0.167 55.883 56.048 0.004 0.000 1.629 131 H CB 1.066 30.830 29.762 0.004 0.000 1.444 131 H HN 0.678 nan 8.280 nan 0.000 0.927 132 D N -1.595 118.901 120.400 0.159 0.000 3.336 132 D HA -0.059 4.581 4.640 -0.000 0.000 0.312 132 D C -0.372 175.967 176.300 0.064 0.000 1.064 132 D CA -0.471 53.576 54.000 0.078 0.000 0.701 132 D CB 0.392 41.215 40.800 0.039 0.000 1.449 132 D HN 0.585 nan 8.370 nan 0.000 0.513 133 R N 0.411 120.936 120.500 0.042 0.000 2.310 133 R HA 0.246 4.586 4.340 -0.000 0.000 0.202 133 R C 1.072 177.384 176.300 0.020 0.000 0.933 133 R CA 0.323 56.443 56.100 0.033 0.000 1.054 133 R CB 0.287 30.602 30.300 0.026 0.000 0.985 133 R HN 0.261 nan 8.270 nan 0.000 0.489 134 N N -0.561 118.148 118.700 0.015 0.000 3.013 134 N HA 0.015 4.755 4.740 -0.000 0.000 0.250 134 N C -0.119 175.389 175.510 -0.003 0.000 0.997 134 N CA 0.132 53.186 53.050 0.007 0.000 1.052 134 N CB 0.539 39.031 38.487 0.007 0.000 1.663 134 N HN -0.094 nan 8.380 nan 0.000 0.641 135 V N 1.184 121.094 119.914 -0.005 0.000 2.547 135 V HA 0.775 4.895 4.120 -0.000 0.000 0.299 135 V C -1.194 174.873 176.094 -0.045 0.000 1.040 135 V CA -0.543 61.746 62.300 -0.019 0.000 0.913 135 V CB 1.401 33.217 31.823 -0.011 0.000 0.992 135 V HN 0.317 nan 8.190 nan 0.000 0.449 136 A N 6.218 128.996 122.820 -0.070 0.000 2.483 136 A HA 0.660 4.980 4.320 -0.000 0.000 0.308 136 A C -0.714 176.819 177.584 -0.085 0.000 1.291 136 A CA -0.442 51.515 52.037 -0.133 0.000 0.774 136 A CB 0.845 19.734 19.000 -0.184 0.000 1.134 136 A HN 0.881 nan 8.150 nan 0.000 0.471 137 V N 3.104 122.982 119.914 -0.061 0.000 2.470 137 V HA 0.251 4.371 4.120 -0.000 0.000 0.276 137 V C 0.189 176.257 176.094 -0.043 0.000 1.040 137 V CA 0.117 62.392 62.300 -0.042 0.000 1.008 137 V CB 0.847 32.656 31.823 -0.023 0.000 0.990 137 V HN 0.558 nan 8.190 nan 0.000 0.477 138 V N 5.160 125.044 119.914 -0.049 0.000 2.680 138 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 138 V C -0.044 176.015 176.094 -0.058 0.000 1.052 138 V CA -1.080 61.194 62.300 -0.044 0.000 0.908 138 V CB 2.113 33.913 31.823 -0.038 0.000 1.001 138 V HN 0.828 nan 8.190 nan 0.000 0.431 139 K N 4.222 124.597 120.400 -0.043 0.000 2.316 139 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 139 K C -0.821 175.746 176.600 -0.054 0.000 1.025 139 K CA -0.494 55.763 56.287 -0.049 0.000 0.896 139 K CB 0.751 33.234 32.500 -0.028 0.000 1.124 139 K HN 0.579 nan 8.250 nan 0.000 0.451 140 L N 5.701 126.869 121.223 -0.091 0.000 2.466 140 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 140 L C -1.064 175.780 176.870 -0.043 0.000 1.189 140 L CA -1.821 52.966 54.840 -0.088 0.000 0.813 140 L CB 0.457 42.405 42.059 -0.186 0.000 1.118 140 L HN 0.585 nan 8.230 nan 0.000 0.471 141 P HA -0.179 nan 4.420 nan 0.000 0.218 141 P C 1.337 178.633 177.300 -0.006 0.000 1.146 141 P CA 1.427 64.526 63.100 -0.001 0.000 0.813 141 P CB 0.053 31.763 31.700 0.016 0.000 0.778 142 S N -1.408 114.282 115.700 -0.017 0.000 2.453 142 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 142 S C 1.780 176.369 174.600 -0.019 0.000 1.005 142 S CA 1.111 59.303 58.200 -0.014 0.000 0.949 142 S CB -1.161 62.027 63.200 -0.020 0.000 0.774 142 S HN 0.334 nan 8.310 nan 0.000 0.510 143 G N 0.768 109.551 108.800 -0.028 0.000 2.201 143 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 143 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 143 G C -0.160 174.719 174.900 -0.036 0.000 0.994 143 G CA 0.083 45.167 45.100 -0.026 0.000 0.644 143 G HN 0.789 nan 8.290 nan 0.000 0.508 144 E N 0.940 121.107 120.200 -0.054 0.000 2.373 144 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 144 E C 0.417 176.970 176.600 -0.078 0.000 1.073 144 E CA -0.621 55.740 56.400 -0.065 0.000 0.894 144 E CB 0.245 29.895 29.700 -0.083 0.000 1.008 144 E HN 0.107 nan 8.360 nan 0.000 0.420 145 M N 3.705 123.265 119.600 -0.066 0.000 2.077 145 M HA 0.242 4.722 4.480 -0.000 0.000 0.348 145 M C -0.536 175.714 176.300 -0.083 0.000 1.252 145 M CA -0.522 54.739 55.300 -0.064 0.000 1.096 145 M CB 0.423 32.998 32.600 -0.041 0.000 1.568 145 M HN 0.302 nan 8.290 nan 0.000 0.456 146 K N 3.420 123.755 120.400 -0.108 0.000 2.293 146 K HA 0.408 4.728 4.320 -0.000 0.000 0.267 146 K C -0.646 175.908 176.600 -0.077 0.000 1.010 146 K CA -0.270 55.942 56.287 -0.125 0.000 0.875 146 K CB 0.977 33.333 32.500 -0.241 0.000 1.106 146 K HN 0.479 nan 8.250 nan 0.000 0.450 147 R N 3.914 124.384 120.500 -0.050 0.000 2.347 147 R HA 0.378 4.718 4.340 -0.000 0.000 0.304 147 R C -0.484 175.806 176.300 -0.016 0.000 1.072 147 R CA -0.133 55.948 56.100 -0.031 0.000 0.980 147 R CB 0.388 30.676 30.300 -0.020 0.000 0.986 147 R HN 0.483 nan 8.270 nan 0.000 0.448 148 L N 1.120 122.334 121.223 -0.015 0.000 2.393 148 L HA 0.284 4.624 4.340 -0.000 0.000 0.260 148 L C -0.369 176.498 176.870 -0.006 0.000 1.002 148 L CA -1.058 53.786 54.840 0.007 0.000 0.818 148 L CB 2.110 44.184 42.059 0.024 0.000 1.369 148 L HN 0.525 nan 8.230 nan 0.000 0.412 149 D N 3.431 123.837 120.400 0.009 0.000 2.417 149 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 149 D C -1.624 174.668 176.300 -0.014 0.000 1.166 149 D CA -1.341 52.659 54.000 0.000 0.000 0.881 149 D CB 1.676 42.483 40.800 0.011 0.000 1.164 149 D HN 0.263 nan 8.370 nan 0.000 0.467 150 P HA -0.169 nan 4.420 nan 0.000 0.223 150 P C 0.954 178.240 177.300 -0.023 0.000 1.144 150 P CA 0.738 63.806 63.100 -0.053 0.000 0.783 150 P CB 0.480 32.151 31.700 -0.049 0.000 0.771 151 Q N -0.471 119.324 119.800 -0.007 0.000 2.472 151 Q HA 0.031 4.371 4.340 -0.000 0.000 0.208 151 Q C 0.177 176.178 176.000 0.001 0.000 0.958 151 Q CA 0.093 55.896 55.803 -0.001 0.000 0.932 151 Q CB -1.202 27.538 28.738 0.002 0.000 1.007 151 Q HN 0.166 nan 8.270 nan 0.000 0.508 152 C N 2.422 121.725 119.300 0.006 0.000 2.627 152 C HA 0.248 4.708 4.460 -0.000 0.000 0.404 152 C C 0.445 175.442 174.990 0.012 0.000 1.340 152 C CA -0.541 58.490 59.018 0.021 0.000 1.758 152 C CB -0.693 27.073 27.740 0.042 0.000 2.501 152 C HN 0.375 nan 8.230 nan 0.000 0.588 153 R N 2.308 122.812 120.500 0.007 0.000 2.582 153 R HA 0.618 4.958 4.340 -0.000 0.000 0.271 153 R C 0.052 176.333 176.300 -0.032 0.000 1.078 153 R CA -0.017 56.048 56.100 -0.057 0.000 1.127 153 R CB 0.593 30.811 30.300 -0.137 0.000 1.038 153 R HN 0.854 nan 8.270 nan 0.000 0.500 154 A N 0.946 123.713 122.820 -0.089 0.000 2.588 154 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 154 A C -1.099 176.462 177.584 -0.039 0.000 1.136 154 A CA -0.694 51.355 52.037 0.019 0.000 0.681 154 A CB 2.136 21.171 19.000 0.059 0.000 1.282 154 A HN 0.530 nan 8.150 nan 0.000 0.421 155 T N 1.342 115.936 114.554 0.068 0.000 2.807 155 T HA 0.518 4.868 4.350 -0.000 0.000 0.279 155 T C -0.128 174.603 174.700 0.052 0.000 0.993 155 T CA -0.087 62.048 62.100 0.059 0.000 0.970 155 T CB 0.593 69.541 68.868 0.134 0.000 0.950 155 T HN 0.449 nan 8.240 nan 0.000 0.441 156 I N 3.186 123.776 120.570 0.034 0.000 2.556 156 I HA 0.473 4.643 4.170 -0.000 0.000 0.284 156 I C 1.166 177.302 176.117 0.031 0.000 1.114 156 I CA 0.699 62.018 61.300 0.031 0.000 1.418 156 I CB 0.054 38.068 38.000 0.023 0.000 1.394 156 I HN 0.943 nan 8.210 nan 0.000 0.552 157 G N 4.381 113.199 108.800 0.030 0.000 2.479 157 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 157 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 157 G C -0.825 174.092 174.900 0.028 0.000 1.295 157 G CA -0.547 44.569 45.100 0.026 0.000 0.922 157 G HN 0.831 nan 8.290 nan 0.000 0.582 158 V N -1.529 118.398 119.914 0.023 0.000 2.716 158 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 158 V C 1.157 177.263 176.094 0.021 0.000 1.053 158 V CA -0.727 61.587 62.300 0.022 0.000 0.984 158 V CB 1.441 33.274 31.823 0.016 0.000 1.021 158 V HN 1.401 nan 8.190 nan 0.000 0.467 159 V N 3.062 122.988 119.914 0.021 0.000 2.872 159 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 159 V C 1.214 177.313 176.094 0.010 0.000 1.072 159 V CA 0.577 62.887 62.300 0.015 0.000 1.148 159 V CB 0.606 32.437 31.823 0.012 0.000 0.954 159 V HN 1.396 nan 8.190 nan 0.000 0.490 160 A N 3.274 126.098 122.820 0.007 0.000 2.366 160 A HA 0.554 4.874 4.320 -0.000 0.000 0.250 160 A C 1.505 179.090 177.584 0.003 0.000 1.099 160 A CA 0.344 52.383 52.037 0.005 0.000 0.794 160 A CB -0.379 18.624 19.000 0.005 0.000 1.056 160 A HN 2.275 nan 8.150 nan 0.000 0.499 161 G N -0.868 107.934 108.800 0.002 0.000 2.148 161 G HA2 0.058 4.018 3.960 -0.000 0.000 0.254 161 G HA3 0.058 4.018 3.960 -0.000 0.000 0.254 161 G C 0.922 175.820 174.900 -0.004 0.000 0.981 161 G CA 0.630 45.730 45.100 0.001 0.000 0.670 161 G HN 2.021 nan 8.290 nan 0.000 0.528 162 G N -1.211 107.587 108.800 -0.003 0.000 2.474 162 G HA2 0.481 4.441 3.960 -0.000 0.000 0.233 162 G HA3 0.481 4.441 3.960 -0.000 0.000 0.233 162 G C 1.548 176.441 174.900 -0.010 0.000 1.278 162 G CA 1.537 46.635 45.100 -0.004 0.000 0.861 162 G HN 1.941 nan 8.290 nan 0.000 0.567 163 G N 0.968 109.761 108.800 -0.012 0.000 2.176 163 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 163 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 163 G C 1.406 176.286 174.900 -0.033 0.000 0.979 163 G CA 0.944 46.032 45.100 -0.020 0.000 0.641 163 G HN 0.907 nan 8.290 nan 0.000 0.530 164 R N 0.192 120.671 120.500 -0.035 0.000 2.139 164 R HA -0.099 4.241 4.340 -0.000 0.000 0.243 164 R C 2.154 178.403 176.300 -0.085 0.000 1.145 164 R CA 2.133 58.198 56.100 -0.057 0.000 0.976 164 R CB -0.489 29.786 30.300 -0.041 0.000 0.866 164 R HN 0.387 nan 8.270 nan 0.000 0.449 165 T N 0.792 115.314 114.554 -0.054 0.000 3.118 165 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 165 T C 0.620 175.288 174.700 -0.054 0.000 1.139 165 T CA 0.778 62.849 62.100 -0.049 0.000 1.085 165 T CB -0.035 68.829 68.868 -0.006 0.000 0.934 165 T HN 0.316 nan 8.240 nan 0.000 0.518 166 D N 1.097 121.465 120.400 -0.054 0.000 2.269 166 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 166 D C 0.977 177.242 176.300 -0.059 0.000 0.963 166 D CA 0.806 54.780 54.000 -0.044 0.000 0.864 166 D CB 0.191 40.971 40.800 -0.034 0.000 0.936 166 D HN 0.359 nan 8.370 nan 0.000 0.505 167 K N 1.904 122.243 120.400 -0.101 0.000 2.183 167 K HA 0.240 4.560 4.320 -0.000 0.000 0.274 167 K C -2.420 174.082 176.600 -0.163 0.000 1.009 167 K CA -1.535 54.682 56.287 -0.117 0.000 0.888 167 K CB 1.578 33.997 32.500 -0.136 0.000 1.078 167 K HN -0.141 nan 8.250 nan 0.000 0.459 168 P HA 0.077 nan 4.420 nan 0.000 0.277 168 P C 0.027 177.289 177.300 -0.063 0.000 1.240 168 P CA -0.256 62.823 63.100 -0.035 0.000 0.798 168 P CB 0.510 32.230 31.700 0.033 0.000 0.979 169 F N 0.651 120.607 119.950 0.010 0.000 2.365 169 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 169 F C 2.183 177.995 175.800 0.020 0.000 1.090 169 F CA 0.965 58.970 58.000 0.008 0.000 1.408 169 F CB -0.438 38.559 39.000 -0.005 0.000 1.060 169 F HN 0.060 nan 8.300 nan 0.000 0.534 170 V N -1.616 118.417 119.914 0.198 0.000 0.456 170 V HA -0.436 3.684 4.120 -0.000 0.000 0.092 170 V C 0.389 176.561 176.094 0.130 0.000 2.503 170 V CA 2.307 64.683 62.300 0.126 0.000 3.694 170 V CB -1.550 30.322 31.823 0.083 0.000 0.970 170 V HN 0.484 nan 8.190 nan 0.000 1.019 171 K N -0.375 120.117 120.400 0.153 0.000 2.443 171 K HA 0.916 5.236 4.320 -0.000 0.000 0.251 171 K C 0.709 177.389 176.600 0.134 0.000 0.972 171 K CA -0.199 56.164 56.287 0.127 0.000 0.833 171 K CB 2.387 34.949 32.500 0.102 0.000 1.317 171 K HN 0.275 nan 8.250 nan 0.000 0.441 172 A N 1.576 124.478 122.820 0.136 0.000 1.940 172 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 172 A C 2.065 179.732 177.584 0.139 0.000 1.176 172 A CA 2.143 54.302 52.037 0.204 0.000 0.631 172 A CB -1.510 17.636 19.000 0.243 0.000 0.814 172 A HN 0.963 nan 8.150 nan 0.000 0.446 173 G N 0.057 108.908 108.800 0.086 0.000 2.442 173 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 173 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 173 G C 1.406 176.326 174.900 0.034 0.000 1.141 173 G CA 1.160 46.264 45.100 0.006 0.000 0.763 173 G HN 0.568 nan 8.290 nan 0.000 0.554 174 N N 0.526 119.315 118.700 0.148 0.000 2.142 174 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 174 N C 2.124 177.698 175.510 0.106 0.000 1.023 174 N CA 0.670 53.879 53.050 0.264 0.000 0.852 174 N CB -0.284 38.418 38.487 0.358 0.000 0.998 174 N HN 0.101 nan 8.380 nan 0.000 0.424 175 K N 1.095 121.355 120.400 -0.233 0.000 2.020 175 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 175 K C 1.981 178.061 176.600 -0.867 0.000 1.050 175 K CA 1.302 57.066 56.287 -0.872 0.000 0.929 175 K CB -0.850 31.009 32.500 -1.069 0.000 0.714 175 K HN 0.391 nan 8.250 nan 0.000 0.443 176 H N 0.133 118.664 119.070 -0.898 0.000 2.292 176 H HA -0.192 4.364 4.556 -0.000 0.000 0.292 176 H C 2.076 177.171 175.328 -0.388 0.000 1.100 176 H CA 2.463 58.129 56.048 -0.637 0.000 1.238 176 H CB -0.074 29.502 29.762 -0.311 0.000 1.355 176 H HN 0.352 nan 8.280 nan 0.000 0.484 177 H N 0.082 119.156 119.070 0.007 0.000 2.387 177 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 177 H C 2.370 177.657 175.328 -0.069 0.000 1.090 177 H CA 1.550 57.610 56.048 0.020 0.000 1.332 177 H CB -0.196 29.625 29.762 0.099 0.000 1.386 177 H HN 0.457 nan 8.280 nan 0.000 0.516 178 K N 0.230 120.643 120.400 0.021 0.000 2.031 178 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 178 K C 2.159 178.697 176.600 -0.103 0.000 1.049 178 K CA 0.837 57.132 56.287 0.013 0.000 0.939 178 K CB 0.041 32.597 32.500 0.093 0.000 0.717 178 K HN -0.011 nan 8.250 nan 0.000 0.438 179 M N 1.711 121.135 119.600 -0.292 0.000 2.149 179 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 179 M C 1.870 178.063 176.300 -0.178 0.000 1.064 179 M CA 1.618 56.740 55.300 -0.297 0.000 1.102 179 M CB -0.163 32.122 32.600 -0.525 0.000 1.369 179 M HN 0.015 nan 8.290 nan 0.000 0.408 180 K N -0.733 119.536 120.400 -0.219 0.000 2.360 180 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 180 K C 1.156 177.731 176.600 -0.040 0.000 1.046 180 K CA 1.229 57.427 56.287 -0.148 0.000 0.945 180 K CB -0.032 32.363 32.500 -0.175 0.000 0.750 180 K HN 0.364 nan 8.250 nan 0.000 0.464 181 A N 0.417 123.237 122.820 0.001 0.000 2.387 181 A HA 0.178 4.498 4.320 -0.000 0.000 0.234 181 A C -0.032 177.634 177.584 0.137 0.000 1.253 181 A CA -0.257 51.830 52.037 0.084 0.000 0.894 181 A CB 0.183 19.251 19.000 0.112 0.000 0.963 181 A HN 0.006 nan 8.150 nan 0.000 0.508 182 R N -1.223 119.318 120.500 0.069 0.000 2.892 182 R HA 0.480 4.820 4.340 -0.000 0.000 0.265 182 R C 0.073 176.412 176.300 0.065 0.000 1.025 182 R CA -0.333 55.823 56.100 0.094 0.000 0.982 182 R CB 1.083 31.413 30.300 0.050 0.000 1.185 182 R HN 0.121 nan 8.270 nan 0.000 0.484 183 G N 0.916 109.770 108.800 0.089 0.000 3.064 183 G HA2 0.332 4.292 3.960 -0.000 0.000 0.286 183 G HA3 0.332 4.292 3.960 -0.000 0.000 0.286 183 G C -0.669 174.284 174.900 0.088 0.000 0.834 183 G CA 0.236 45.383 45.100 0.077 0.000 1.856 183 G HN 0.321 nan 8.290 nan 0.000 0.559 184 T N 0.322 114.911 114.554 0.058 0.000 3.012 184 T HA 0.327 4.677 4.350 -0.000 0.000 0.330 184 T C -0.709 174.008 174.700 0.027 0.000 1.321 184 T CA -0.859 61.289 62.100 0.079 0.000 1.067 184 T CB 2.308 71.225 68.868 0.082 0.000 1.235 184 T HN 0.395 nan 8.240 nan 0.000 0.479 185 K N 1.584 121.996 120.400 0.020 0.000 2.258 185 K HA 0.582 4.902 4.320 -0.000 0.000 0.284 185 K C -1.582 175.078 176.600 0.100 0.000 1.051 185 K CA -0.493 55.748 56.287 -0.077 0.000 0.923 185 K CB 0.653 33.038 32.500 -0.192 0.000 1.046 185 K HN 0.654 nan 8.250 nan 0.000 0.474 186 W N 6.566 127.801 121.300 -0.109 0.000 3.296 186 W HA 0.441 5.101 4.660 -0.000 0.000 0.314 186 W C -2.367 174.110 176.519 -0.070 0.000 1.238 186 W CA -1.421 55.875 57.345 -0.081 0.000 1.193 186 W CB 1.050 30.451 29.460 -0.099 0.000 1.383 186 W HN 0.628 nan 8.180 nan 0.000 0.545 187 P HA 0.315 nan 4.420 nan 0.000 0.277 187 P C -1.142 175.774 177.300 -0.640 0.000 1.276 187 P CA -0.198 61.910 63.100 -1.654 0.000 0.788 187 P CB 0.848 31.631 31.700 -1.529 0.000 1.114 188 N N -0.221 118.209 118.700 -0.450 0.000 2.424 188 N HA 0.264 5.004 4.740 -0.000 0.000 0.271 188 N C -0.562 174.856 175.510 -0.152 0.000 0.985 188 N CA -0.431 52.506 53.050 -0.188 0.000 0.921 188 N CB 1.603 40.050 38.487 -0.065 0.000 1.149 188 N HN 0.107 nan 8.380 nan 0.000 0.492 189 V N 2.867 122.708 119.914 -0.121 0.000 2.498 189 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 189 V C 0.881 176.922 176.094 -0.089 0.000 1.048 189 V CA -0.655 61.585 62.300 -0.101 0.000 0.967 189 V CB 0.667 32.437 31.823 -0.087 0.000 0.988 189 V HN 0.478 nan 8.190 nan 0.000 0.473 190 R N 2.949 123.402 120.500 -0.079 0.000 2.543 190 R HA 0.280 4.620 4.340 -0.000 0.000 0.277 190 R C 1.587 177.801 176.300 -0.143 0.000 1.074 190 R CA 0.571 56.623 56.100 -0.080 0.000 1.076 190 R CB 0.388 30.663 30.300 -0.042 0.000 0.993 190 R HN 0.918 nan 8.270 nan 0.000 0.459 191 G N 1.218 109.860 108.800 -0.264 0.000 2.446 191 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 191 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 191 G C 1.103 175.913 174.900 -0.150 0.000 1.168 191 G CA 0.585 45.336 45.100 -0.582 0.000 0.771 191 G HN 0.407 nan 8.290 nan 0.000 0.551 192 V N 1.214 121.130 119.914 0.004 0.000 3.026 192 V HA 0.011 4.131 4.120 -0.000 0.000 0.265 192 V C 2.810 178.906 176.094 0.004 0.000 1.121 192 V CA 1.526 63.846 62.300 0.033 0.000 1.142 192 V CB -0.326 31.497 31.823 -0.000 0.000 0.730 192 V HN 0.487 nan 8.190 nan 0.000 0.503 193 A N -1.421 121.386 122.820 -0.022 0.000 2.308 193 A HA 0.390 4.710 4.320 -0.000 0.000 0.217 193 A C 1.091 178.666 177.584 -0.015 0.000 1.216 193 A CA 0.091 52.117 52.037 -0.018 0.000 0.864 193 A CB -0.086 18.895 19.000 -0.031 0.000 0.902 193 A HN 0.468 nan 8.150 nan 0.000 0.499 194 M N -0.376 119.217 119.600 -0.012 0.000 2.531 194 M HA 0.298 4.778 4.480 -0.000 0.000 0.262 194 M C -0.324 175.993 176.300 0.028 0.000 1.168 194 M CA -0.758 54.545 55.300 0.006 0.000 0.926 194 M CB 0.271 32.878 32.600 0.012 0.000 1.445 194 M HN 0.063 nan 8.290 nan 0.000 0.531 195 N N -0.043 118.677 118.700 0.033 0.000 2.495 195 N HA 0.321 5.061 4.740 -0.000 0.000 0.280 195 N C 0.454 175.992 175.510 0.047 0.000 1.168 195 N CA -0.005 53.065 53.050 0.033 0.000 0.978 195 N CB 1.450 39.950 38.487 0.023 0.000 1.191 195 N HN 0.742 nan 8.380 nan 0.000 0.497 196 A N 1.263 124.107 122.820 0.039 0.000 1.903 196 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 196 A C 2.071 179.673 177.584 0.030 0.000 1.191 196 A CA 1.921 53.981 52.037 0.039 0.000 0.638 196 A CB -0.920 18.095 19.000 0.025 0.000 0.823 196 A HN 0.497 nan 8.150 nan 0.000 0.451 197 V N 0.251 120.177 119.914 0.021 0.000 2.568 197 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 197 V C 1.432 177.533 176.094 0.013 0.000 1.072 197 V CA 2.707 65.013 62.300 0.011 0.000 1.084 197 V CB -0.596 31.232 31.823 0.008 0.000 0.676 197 V HN 0.580 nan 8.190 nan 0.000 0.469 198 D N -1.917 118.504 120.400 0.035 0.000 2.346 198 D HA 0.159 4.799 4.640 -0.000 0.000 0.206 198 D C 0.418 176.774 176.300 0.093 0.000 1.001 198 D CA 0.482 54.511 54.000 0.050 0.000 0.871 198 D CB 0.357 41.191 40.800 0.055 0.000 0.943 198 D HN 0.701 nan 8.370 nan 0.000 0.518 199 H N -1.402 117.647 119.070 -0.035 0.000 3.112 199 H HA 0.141 4.697 4.556 -0.000 0.000 0.347 199 H C -2.131 173.154 175.328 -0.072 0.000 1.188 199 H CA -0.951 55.054 56.048 -0.071 0.000 1.240 199 H CB 2.225 31.951 29.762 -0.059 0.000 1.920 199 H HN -0.336 nan 8.280 nan 0.000 0.535 200 P HA -0.126 nan 4.420 nan 0.000 0.223 200 P C 0.615 178.020 177.300 0.174 0.000 1.144 200 P CA 1.400 64.389 63.100 -0.185 0.000 0.783 200 P CB 0.094 31.563 31.700 -0.384 0.000 0.771 201 F N -0.818 119.308 119.950 0.294 0.000 2.695 201 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 201 F C 1.824 177.657 175.800 0.056 0.000 1.091 201 F CA -0.791 57.304 58.000 0.158 0.000 1.300 201 F CB 0.263 39.363 39.000 0.166 0.000 1.071 201 F HN -0.109 nan 8.300 nan 0.000 0.578 202 G N 0.442 109.394 108.800 0.254 0.000 2.634 202 G HA2 0.445 4.405 3.960 -0.000 0.000 0.255 202 G HA3 0.445 4.405 3.960 -0.000 0.000 0.255 202 G C 0.256 175.191 174.900 0.059 0.000 1.205 202 G CA 0.429 45.602 45.100 0.122 0.000 0.884 202 G HN 0.461 nan 8.290 nan 0.000 0.549 203 G N -1.760 107.061 108.800 0.035 0.000 2.710 203 G HA2 0.571 4.531 3.960 -0.000 0.000 0.668 203 G HA3 0.571 4.531 3.960 -0.000 0.000 0.668 203 G C 0.440 175.348 174.900 0.014 0.000 1.320 203 G CA 0.361 45.474 45.100 0.021 0.000 0.860 203 G HN 2.935 nan 8.290 nan 0.000 0.538 204 G N -2.275 106.543 108.800 0.031 0.000 2.619 204 G HA2 0.481 4.441 3.960 -0.000 0.000 0.686 204 G HA3 0.481 4.441 3.960 -0.000 0.000 0.686 204 G C 1.179 176.122 174.900 0.072 0.000 1.256 204 G CA 0.788 45.930 45.100 0.069 0.000 0.826 204 G HN 2.375 nan 8.290 nan 0.000 0.619 205 G N -0.362 108.488 108.800 0.084 0.000 2.551 205 G HA2 0.426 4.386 3.960 -0.000 0.000 0.216 205 G HA3 0.426 4.386 3.960 -0.000 0.000 0.216 205 G C 0.796 175.728 174.900 0.053 0.000 1.137 205 G CA 1.444 46.575 45.100 0.053 0.000 0.798 205 G HN 1.154 nan 8.290 nan 0.000 0.536 206 R N -0.746 119.808 120.500 0.090 0.000 2.869 206 R HA 0.541 4.881 4.340 -0.000 0.000 0.263 206 R C -1.293 175.106 176.300 0.164 0.000 1.066 206 R CA -0.866 55.283 56.100 0.082 0.000 0.960 206 R CB 0.902 31.218 30.300 0.027 0.000 1.221 206 R HN 0.013 nan 8.270 nan 0.000 0.474 207 Q N 0.989 120.861 119.800 0.120 0.000 2.274 207 Q HA 0.305 4.645 4.340 -0.000 0.000 0.256 207 Q C -1.096 175.019 176.000 0.191 0.000 0.927 207 Q CA -0.403 55.470 55.803 0.117 0.000 0.939 207 Q CB 1.200 29.966 28.738 0.048 0.000 1.201 207 Q HN 0.814 nan 8.270 nan 0.000 0.426 208 H N -0.598 118.444 119.070 -0.047 0.000 3.043 208 H HA 0.375 4.931 4.556 -0.000 0.000 0.317 208 H C -3.074 172.175 175.328 -0.132 0.000 1.321 208 H CA -1.940 54.055 56.048 -0.088 0.000 1.243 208 H CB 0.627 30.348 29.762 -0.069 0.000 1.924 208 H HN 0.319 nan 8.280 nan 0.000 0.527 209 P HA 0.076 nan 4.420 nan 0.000 0.271 209 P C 0.713 177.764 177.300 -0.414 0.000 1.218 209 P CA 0.370 63.117 63.100 -0.588 0.000 0.780 209 P CB 1.422 32.563 31.700 -0.931 0.000 0.901 210 G N 2.680 111.335 108.800 -0.241 0.000 2.394 210 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.215 210 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.215 210 G C 0.647 175.522 174.900 -0.042 0.000 1.165 210 G CA 0.603 45.615 45.100 -0.146 0.000 0.784 210 G HN 0.472 nan 8.290 nan 0.000 0.535 211 K N -0.273 120.130 120.400 0.005 0.000 2.208 211 K HA 0.406 4.726 4.320 -0.000 0.000 0.240 211 K C -2.610 173.994 176.600 0.006 0.000 1.088 211 K CA -1.723 54.584 56.287 0.033 0.000 0.902 211 K CB 0.867 33.416 32.500 0.081 0.000 1.355 211 K HN -0.110 nan 8.250 nan 0.000 0.526 212 P HA 0.150 nan 4.420 nan 0.000 0.278 212 P C -0.668 176.679 177.300 0.078 0.000 1.238 212 P CA -0.162 62.953 63.100 0.025 0.000 0.794 212 P CB 1.025 32.745 31.700 0.033 0.000 0.955 213 K N 0.287 120.721 120.400 0.057 0.000 2.217 213 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 213 K C 0.673 177.377 176.600 0.173 0.000 1.051 213 K CA 0.633 57.028 56.287 0.179 0.000 0.952 213 K CB -0.104 32.461 32.500 0.107 0.000 0.736 213 K HN 0.382 nan 8.250 nan 0.000 0.453 214 S N 1.657 117.416 115.700 0.098 0.000 2.481 214 S HA 0.109 4.579 4.470 -0.000 0.000 0.282 214 S C -0.180 174.463 174.600 0.071 0.000 1.243 214 S CA -0.300 57.945 58.200 0.075 0.000 1.078 214 S CB 0.241 63.471 63.200 0.050 0.000 0.916 214 S HN 0.118 nan 8.310 nan 0.000 0.495 215 I N 2.801 123.408 120.570 0.062 0.000 2.562 215 I HA 0.437 4.607 4.170 -0.000 0.000 0.301 215 I C 0.337 176.468 176.117 0.023 0.000 1.003 215 I CA -0.265 61.059 61.300 0.041 0.000 1.127 215 I CB 1.911 39.927 38.000 0.027 0.000 1.304 215 I HN 0.566 nan 8.210 nan 0.000 0.446 216 S N 5.459 121.168 115.700 0.014 0.000 2.579 216 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 216 S C 1.375 175.977 174.600 0.003 0.000 1.345 216 S CA -0.074 58.132 58.200 0.009 0.000 1.031 216 S CB 0.639 63.842 63.200 0.005 0.000 0.892 216 S HN 0.711 nan 8.310 nan 0.000 0.529 217 R N 2.054 122.556 120.500 0.004 0.000 2.096 217 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 217 R C 1.183 177.481 176.300 -0.004 0.000 1.127 217 R CA 1.330 57.431 56.100 0.001 0.000 0.968 217 R CB -0.821 29.481 30.300 0.003 0.000 0.861 217 R HN 0.696 nan 8.270 nan 0.000 0.440 218 N N 0.701 119.399 118.700 -0.004 0.000 2.521 218 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 218 N C 0.292 175.794 175.510 -0.013 0.000 1.146 218 N CA 0.333 53.378 53.050 -0.008 0.000 0.893 218 N CB -0.020 38.464 38.487 -0.006 0.000 0.975 218 N HN 0.108 nan 8.380 nan 0.000 0.451 219 A N 2.771 125.582 122.820 -0.015 0.000 2.531 219 A HA 0.192 4.512 4.320 -0.000 0.000 0.236 219 A C -1.839 175.726 177.584 -0.032 0.000 1.062 219 A CA -0.649 51.373 52.037 -0.024 0.000 0.760 219 A CB -0.132 18.851 19.000 -0.028 0.000 0.995 219 A HN 0.058 nan 8.150 nan 0.000 0.501 220 P HA 0.318 nan 4.420 nan 0.000 0.279 220 P C -2.861 174.405 177.300 -0.057 0.000 1.252 220 P CA -1.785 61.289 63.100 -0.043 0.000 0.811 220 P CB 0.328 32.003 31.700 -0.041 0.000 1.035 221 P HA 0.075 nan 4.420 nan 0.000 0.271 221 P C 0.778 178.029 177.300 -0.082 0.000 1.220 221 P CA 0.882 63.941 63.100 -0.068 0.000 0.768 221 P CB 0.180 31.845 31.700 -0.059 0.000 0.848 222 G N 3.275 112.010 108.800 -0.108 0.000 2.284 222 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.201 222 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.201 222 G C 0.983 175.779 174.900 -0.174 0.000 0.998 222 G CA 0.190 45.213 45.100 -0.128 0.000 0.651 222 G HN 0.618 nan 8.290 nan 0.000 0.489 223 R N 0.478 120.886 120.500 -0.153 0.000 2.507 223 R HA 0.268 4.608 4.340 -0.000 0.000 0.230 223 R C 0.824 177.025 176.300 -0.166 0.000 0.897 223 R CA 0.328 56.325 56.100 -0.172 0.000 1.006 223 R CB 0.173 30.406 30.300 -0.111 0.000 1.341 223 R HN 0.130 nan 8.270 nan 0.000 0.604 224 K N 2.545 122.872 120.400 -0.122 0.000 2.228 224 K HA 0.134 4.454 4.320 -0.000 0.000 0.284 224 K C -0.807 175.724 176.600 -0.114 0.000 1.088 224 K CA -0.095 56.138 56.287 -0.091 0.000 0.941 224 K CB 0.456 32.922 32.500 -0.056 0.000 1.158 224 K HN 0.113 nan 8.250 nan 0.000 0.438 225 V N 0.151 119.980 119.914 -0.142 0.000 3.216 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.302 225 V C 0.149 176.205 176.094 -0.064 0.000 1.286 225 V CA -0.004 62.205 62.300 -0.151 0.000 1.048 225 V CB 1.056 32.665 31.823 -0.357 0.000 1.081 225 V HN 0.901 nan 8.190 nan 0.000 0.442 226 G N 1.521 110.359 108.800 0.062 0.000 2.488 226 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.237 226 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.237 226 G C -0.731 174.260 174.900 0.152 0.000 1.209 226 G CA 0.283 45.537 45.100 0.256 0.000 0.929 226 G HN 1.252 nan 8.290 nan 0.000 0.578 227 D N 1.762 122.251 120.400 0.147 0.000 2.453 227 D HA 0.382 5.022 4.640 -0.000 0.000 0.223 227 D C 0.865 177.205 176.300 0.066 0.000 1.183 227 D CA -0.007 54.048 54.000 0.092 0.000 0.933 227 D CB 0.059 40.908 40.800 0.081 0.000 1.038 227 D HN 0.526 nan 8.370 nan 0.000 0.513 228 I N 1.441 122.041 120.570 0.050 0.000 2.752 228 I HA -0.088 4.082 4.170 -0.000 0.000 0.286 228 I C 1.290 177.424 176.117 0.029 0.000 1.180 228 I CA -0.002 61.318 61.300 0.033 0.000 1.404 228 I CB 0.108 38.122 38.000 0.024 0.000 1.389 228 I HN 0.403 nan 8.210 nan 0.000 0.549 229 A N 4.610 127.445 122.820 0.025 0.000 2.715 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.301 229 A C 0.921 178.519 177.584 0.023 0.000 1.515 229 A CA 0.844 52.894 52.037 0.021 0.000 0.816 229 A CB -2.111 16.898 19.000 0.015 0.000 1.004 229 A HN 0.942 nan 8.150 nan 0.000 0.483 230 S N -0.907 114.810 115.700 0.029 0.000 2.544 230 S HA 0.279 4.749 4.470 -0.000 0.000 0.290 230 S C 0.871 175.484 174.600 0.022 0.000 1.276 230 S CA 0.299 58.515 58.200 0.028 0.000 1.075 230 S CB 0.938 64.158 63.200 0.033 0.000 0.849 230 S HN 0.524 nan 8.310 nan 0.000 0.494 231 K N 2.155 122.567 120.400 0.019 0.000 2.366 231 K HA 0.013 4.332 4.320 -0.000 0.000 0.198 231 K C 0.840 177.449 176.600 0.015 0.000 1.044 231 K CA 0.729 57.025 56.287 0.015 0.000 0.973 231 K CB -0.124 32.383 32.500 0.013 0.000 0.767 231 K HN 0.897 nan 8.250 nan 0.000 0.475 232 R N -1.107 119.403 120.500 0.017 0.000 2.774 232 R HA 0.244 4.584 4.340 -0.000 0.000 0.279 232 R C -1.245 175.066 176.300 0.020 0.000 1.022 232 R CA -0.901 55.209 56.100 0.017 0.000 0.855 232 R CB 0.843 31.152 30.300 0.014 0.000 1.279 232 R HN -0.040 nan 8.270 nan 0.000 0.485 233 T N -2.244 112.321 114.554 0.018 0.000 2.812 233 T HA 0.815 5.165 4.350 -0.000 0.000 0.294 233 T C 0.536 175.246 174.700 0.017 0.000 1.159 233 T CA -0.303 61.809 62.100 0.020 0.000 1.008 233 T CB 1.293 70.175 68.868 0.023 0.000 1.289 233 T HN 1.730 nan 8.240 nan 0.000 0.514 234 G N 0.708 109.518 108.800 0.017 0.000 2.750 234 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.228 234 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.228 234 G C 0.193 175.101 174.900 0.014 0.000 1.367 234 G CA 0.194 45.302 45.100 0.014 0.000 0.871 234 G HN 0.949 nan 8.290 nan 0.000 0.560 235 R N 0.103 120.610 120.500 0.012 0.000 2.225 235 R HA 0.302 4.642 4.340 -0.000 0.000 0.194 235 R C 1.913 178.219 176.300 0.010 0.000 0.949 235 R CA 0.321 56.428 56.100 0.012 0.000 1.088 235 R CB -0.166 30.141 30.300 0.012 0.000 1.106 235 R HN 1.019 nan 8.270 nan 0.000 0.566 236 G N 1.006 109.811 108.800 0.009 0.000 2.825 236 G HA2 0.262 4.222 3.960 -0.000 0.000 0.241 236 G HA3 0.262 4.222 3.960 -0.000 0.000 0.241 236 G C 0.466 175.370 174.900 0.007 0.000 1.239 236 G CA 0.424 45.528 45.100 0.007 0.000 0.859 236 G HN 0.456 nan 8.290 nan 0.000 0.598 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925