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 3cme_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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.351 120.843 120.500 -0.012 0.000 2.750 2 R HA 0.551 4.891 4.340 -0.000 0.000 0.281 2 R C -0.300 175.990 176.300 -0.017 0.000 0.972 2 R CA -1.014 55.081 56.100 -0.009 0.000 0.912 2 R CB 1.863 32.164 30.300 0.002 0.000 1.187 2 R HN 0.398 nan 8.270 nan 0.000 0.464 3 R N 2.844 123.331 120.500 -0.021 0.000 2.538 3 R HA 0.052 4.392 4.340 -0.000 0.000 0.282 3 R C 0.739 177.026 176.300 -0.022 0.000 1.009 3 R CA 0.118 56.198 56.100 -0.033 0.000 1.063 3 R CB -0.280 29.997 30.300 -0.039 0.000 0.945 3 R HN 0.615 nan 8.270 nan 0.000 0.414 4 I N -0.844 119.708 120.570 -0.029 0.000 2.945 4 I HA -0.035 4.135 4.170 -0.000 0.000 0.292 4 I C 1.736 177.854 176.117 0.002 0.000 1.093 4 I CA -0.553 60.751 61.300 0.007 0.000 1.336 4 I CB 0.556 38.563 38.000 0.012 0.000 1.435 4 I HN 0.618 nan 8.210 nan 0.000 0.593 5 Q N 2.882 122.709 119.800 0.045 0.000 2.133 5 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 5 Q C 1.910 177.882 176.000 -0.047 0.000 0.991 5 Q CA 2.625 58.461 55.803 0.054 0.000 0.867 5 Q CB -0.563 28.253 28.738 0.130 0.000 0.911 5 Q HN 1.055 nan 8.270 nan 0.000 0.417 6 G N 0.135 108.920 108.800 -0.025 0.000 2.475 6 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 6 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 6 G C 1.182 175.998 174.900 -0.139 0.000 1.125 6 G CA 1.038 46.098 45.100 -0.066 0.000 0.755 6 G HN 0.498 nan 8.290 nan 0.000 0.565 7 Q N -0.720 119.002 119.800 -0.131 0.000 2.245 7 Q HA 0.066 4.406 4.340 -0.000 0.000 0.201 7 Q C 2.822 178.692 176.000 -0.217 0.000 0.955 7 Q CA 0.377 56.094 55.803 -0.142 0.000 0.870 7 Q CB 0.026 28.706 28.738 -0.097 0.000 0.945 7 Q HN 0.210 nan 8.270 nan 0.000 0.461 8 R N 0.886 121.215 120.500 -0.285 0.000 2.073 8 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 8 R C 2.070 177.872 176.300 -0.831 0.000 1.134 8 R CA 1.376 57.222 56.100 -0.422 0.000 0.952 8 R CB -0.252 29.858 30.300 -0.317 0.000 0.850 8 R HN 0.166 nan 8.270 nan 0.000 0.433 9 R N -0.895 118.907 120.500 -1.163 0.000 2.112 9 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 9 R C 2.309 178.352 176.300 -0.429 0.000 1.137 9 R CA 1.700 57.175 56.100 -1.043 0.000 0.944 9 R CB -1.065 28.956 30.300 -0.463 0.000 0.857 9 R HN 0.439 nan 8.270 nan 0.000 0.435 10 G N 1.069 109.701 108.800 -0.280 0.000 2.545 10 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.222 10 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.222 10 G C 1.334 176.161 174.900 -0.122 0.000 1.126 10 G CA 0.974 45.983 45.100 -0.153 0.000 0.754 10 G HN 0.327 nan 8.290 nan 0.000 0.583 11 R N 0.223 120.634 120.500 -0.149 0.000 2.249 11 R HA 0.036 4.376 4.340 -0.000 0.000 0.230 11 R C 1.781 178.060 176.300 -0.035 0.000 1.121 11 R CA 0.425 56.476 56.100 -0.081 0.000 0.997 11 R CB -0.429 29.828 30.300 -0.072 0.000 0.867 11 R HN 0.428 nan 8.270 nan 0.000 0.465 12 G N 2.121 110.903 108.800 -0.030 0.000 2.371 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 12 G C 0.264 175.207 174.900 0.071 0.000 1.014 12 G CA 0.645 45.767 45.100 0.037 0.000 1.097 12 G HN 0.479 nan 8.290 nan 0.000 0.512 13 T N -3.062 111.576 114.554 0.140 0.000 2.852 13 T HA 0.691 5.041 4.350 -0.000 0.000 0.281 13 T C 1.634 176.405 174.700 0.118 0.000 0.993 13 T CA 0.672 62.846 62.100 0.124 0.000 0.933 13 T CB 1.526 70.491 68.868 0.162 0.000 1.187 13 T HN 0.518 nan 8.240 nan 0.000 0.559 14 S N 0.210 115.946 115.700 0.059 0.000 2.378 14 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 14 S C 2.171 176.772 174.600 0.002 0.000 1.037 14 S CA 2.328 60.538 58.200 0.016 0.000 1.069 14 S CB -1.509 61.685 63.200 -0.010 0.000 1.006 14 S HN 0.869 nan 8.310 nan 0.000 0.423 15 T N 0.775 115.302 114.554 -0.045 0.000 2.755 15 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 15 T C 1.024 175.507 174.700 -0.362 0.000 1.041 15 T CA 1.830 63.791 62.100 -0.231 0.000 1.147 15 T CB -0.485 68.154 68.868 -0.382 0.000 0.847 15 T HN 0.486 nan 8.240 nan 0.000 0.478 16 F N 0.157 120.112 119.950 0.008 0.000 2.653 16 F HA 0.357 4.884 4.527 -0.000 0.000 0.304 16 F C 1.273 177.076 175.800 0.005 0.000 1.092 16 F CA -0.522 57.485 58.000 0.011 0.000 1.279 16 F CB 0.248 39.254 39.000 0.009 0.000 1.044 16 F HN -0.206 nan 8.300 nan 0.000 0.564 17 R N 0.563 121.131 120.500 0.113 0.000 2.536 17 R HA 0.711 5.051 4.340 -0.000 0.000 0.279 17 R C -0.044 176.264 176.300 0.013 0.000 1.001 17 R CA -0.639 55.495 56.100 0.058 0.000 1.027 17 R CB 1.174 31.490 30.300 0.027 0.000 1.096 17 R HN 0.094 nan 8.270 nan 0.000 0.502 18 A N 2.864 125.672 122.820 -0.020 0.000 2.340 18 A HA 0.313 4.633 4.320 -0.000 0.000 0.268 18 A C -1.949 175.510 177.584 -0.208 0.000 1.100 18 A CA -1.387 50.598 52.037 -0.086 0.000 0.803 18 A CB 0.174 19.127 19.000 -0.080 0.000 1.043 18 A HN 0.552 nan 8.150 nan 0.000 0.488 19 P HA 0.071 nan 4.420 nan 0.000 0.225 19 P C 0.487 177.417 177.300 -0.616 0.000 1.768 19 P CA 0.076 63.046 63.100 -0.216 0.000 0.943 19 P CB -0.181 31.456 31.700 -0.105 0.000 1.936 20 S N 1.185 116.538 115.700 -0.578 0.000 2.380 20 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 20 S C 1.842 176.320 174.600 -0.202 0.000 1.043 20 S CA 1.658 59.530 58.200 -0.546 0.000 1.038 20 S CB -1.250 61.821 63.200 -0.214 0.000 0.872 20 S HN 0.619 nan 8.310 nan 0.000 0.456 21 H N 0.954 119.926 119.070 -0.164 0.000 2.518 21 H HA 0.075 4.631 4.556 -0.000 0.000 0.292 21 H C 1.651 176.974 175.328 -0.009 0.000 1.068 21 H CA 1.225 57.237 56.048 -0.061 0.000 1.275 21 H CB -0.328 29.405 29.762 -0.048 0.000 1.375 21 H HN 0.336 nan 8.280 nan 0.000 0.563 22 R N -0.569 119.622 120.500 -0.514 0.000 2.397 22 R HA 0.183 4.523 4.340 -0.000 0.000 0.241 22 R C -0.315 176.059 176.300 0.123 0.000 0.914 22 R CA -0.237 55.697 56.100 -0.276 0.000 1.071 22 R CB 0.478 30.548 30.300 -0.383 0.000 1.116 22 R HN 0.266 nan 8.270 nan 0.000 0.524 23 Y N 0.676 120.912 120.300 -0.107 0.000 2.301 23 Y HA 0.089 4.639 4.550 -0.000 0.000 0.325 23 Y C 1.290 177.165 175.900 -0.041 0.000 1.203 23 Y CA -0.762 57.302 58.100 -0.059 0.000 1.255 23 Y CB 1.362 39.797 38.460 -0.041 0.000 1.232 23 Y HN -0.130 nan 8.280 nan 0.000 0.501 24 K N 1.847 122.291 120.400 0.072 0.000 2.051 24 K HA 0.281 4.601 4.320 -0.000 0.000 0.212 24 K C -0.041 176.576 176.600 0.029 0.000 1.032 24 K CA 0.383 56.686 56.287 0.027 0.000 0.982 24 K CB -0.148 32.340 32.500 -0.021 0.000 1.002 24 K HN 0.646 nan 8.250 nan 0.000 0.452 25 A N 1.696 124.516 122.820 -0.000 0.000 2.435 25 A HA 0.239 4.559 4.320 -0.000 0.000 0.296 25 A C -1.466 176.111 177.584 -0.012 0.000 1.147 25 A CA -0.659 51.379 52.037 0.003 0.000 0.775 25 A CB 1.027 20.027 19.000 0.001 0.000 1.340 25 A HN 0.584 nan 8.150 nan 0.000 0.427 26 D N 1.347 121.740 120.400 -0.012 0.000 2.638 26 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 26 D C -0.217 176.053 176.300 -0.049 0.000 1.176 26 D CA -0.346 53.638 54.000 -0.028 0.000 0.996 26 D CB -0.504 40.284 40.800 -0.019 0.000 1.012 26 D HN 0.480 nan 8.370 nan 0.000 0.515 27 L N 0.742 121.932 121.223 -0.055 0.000 7.026 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.346 27 L C 0.536 177.337 176.870 -0.114 0.000 1.703 27 L CA 0.947 55.748 54.840 -0.064 0.000 0.792 27 L CB -1.256 40.763 42.059 -0.067 0.000 1.486 27 L HN 0.233 nan 8.230 nan 0.000 0.265 28 E N 0.385 120.525 120.200 -0.100 0.000 2.202 28 E HA 0.344 4.694 4.350 -0.000 0.000 0.272 28 E C -0.235 176.312 176.600 -0.089 0.000 0.951 28 E CA -1.073 55.237 56.400 -0.150 0.000 0.813 28 E CB 1.226 30.872 29.700 -0.091 0.000 1.151 28 E HN 0.287 nan 8.360 nan 0.000 0.398 29 H N 2.103 121.163 119.070 -0.016 0.000 2.848 29 H HA 0.092 4.648 4.556 -0.000 0.000 0.341 29 H C 0.526 175.822 175.328 -0.053 0.000 1.060 29 H CA 0.367 56.405 56.048 -0.017 0.000 1.444 29 H CB 0.375 30.135 29.762 -0.003 0.000 1.446 29 H HN 0.260 nan 8.280 nan 0.000 0.583 30 R N 1.853 122.376 120.500 0.038 0.000 2.905 30 R HA 0.079 4.419 4.340 -0.000 0.000 0.273 30 R C 0.086 176.356 176.300 -0.049 0.000 1.033 30 R CA 0.184 56.222 56.100 -0.103 0.000 1.182 30 R CB 0.518 30.636 30.300 -0.303 0.000 1.097 30 R HN 0.529 nan 8.270 nan 0.000 0.504 31 K N 0.718 121.072 120.400 -0.077 0.000 2.274 31 K HA 0.376 4.696 4.320 -0.000 0.000 0.262 31 K C -1.150 175.420 176.600 -0.050 0.000 0.961 31 K CA -0.532 55.730 56.287 -0.043 0.000 0.833 31 K CB 2.119 34.599 32.500 -0.033 0.000 1.102 31 K HN 0.168 nan 8.250 nan 0.000 0.436 32 V N 2.807 122.703 119.914 -0.029 0.000 2.769 32 V HA 0.129 4.249 4.120 -0.000 0.000 0.312 32 V C 0.323 176.410 176.094 -0.012 0.000 1.061 32 V CA -0.708 61.579 62.300 -0.021 0.000 0.931 32 V CB 1.898 33.713 31.823 -0.013 0.000 1.010 32 V HN 0.735 nan 8.190 nan 0.000 0.433 33 E N 1.200 121.395 120.200 -0.008 0.000 2.112 33 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 33 E C 0.577 177.176 176.600 -0.001 0.000 0.979 33 E CA 1.028 57.425 56.400 -0.004 0.000 0.814 33 E CB 0.194 29.892 29.700 -0.003 0.000 0.762 33 E HN 0.771 nan 8.360 nan 0.000 0.460 34 D N -4.162 116.238 120.400 0.000 0.000 4.226 34 D HA -0.022 4.618 4.640 -0.000 0.000 0.360 34 D C 0.700 177.003 176.300 0.006 0.000 1.654 34 D CA 0.669 54.670 54.000 0.003 0.000 0.921 34 D CB -0.581 40.221 40.800 0.003 0.000 1.407 34 D HN 0.241 nan 8.370 nan 0.000 0.552 35 G N 1.004 109.808 108.800 0.007 0.000 2.451 35 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.253 35 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.253 35 G C 0.718 175.626 174.900 0.013 0.000 1.033 35 G CA 2.151 47.257 45.100 0.010 0.000 0.633 35 G HN 1.467 nan 8.290 nan 0.000 0.537 36 D N -1.848 118.560 120.400 0.014 0.000 2.673 36 D HA -0.277 4.363 4.640 -0.000 0.000 0.186 36 D C 1.175 177.493 176.300 0.030 0.000 1.079 36 D CA 2.684 56.696 54.000 0.020 0.000 1.050 36 D CB -1.795 39.014 40.800 0.016 0.000 1.118 36 D HN 1.805 nan 8.370 nan 0.000 0.426 37 V N -0.918 119.012 119.914 0.028 0.000 2.107 37 V HA 0.226 4.346 4.120 -0.000 0.000 0.229 37 V C 0.496 176.622 176.094 0.054 0.000 1.545 37 V CA 0.124 62.445 62.300 0.034 0.000 1.546 37 V CB -0.786 31.053 31.823 0.026 0.000 1.542 37 V HN 0.296 nan 8.190 nan 0.000 0.492 38 I N 2.749 123.364 120.570 0.075 0.000 2.529 38 I HA 0.848 5.018 4.170 -0.000 0.000 0.284 38 I C 0.020 176.241 176.117 0.173 0.000 1.088 38 I CA -0.262 61.121 61.300 0.139 0.000 1.062 38 I CB 1.466 39.543 38.000 0.128 0.000 1.218 38 I HN 0.627 nan 8.210 nan 0.000 0.442 39 A N 4.311 127.229 122.820 0.163 0.000 2.594 39 A HA 1.027 5.347 4.320 -0.000 0.000 0.291 39 A C -0.565 176.948 177.584 -0.118 0.000 1.105 39 A CA -0.300 51.758 52.037 0.035 0.000 0.694 39 A CB 2.147 21.144 19.000 -0.005 0.000 1.291 39 A HN 0.784 nan 8.150 nan 0.000 0.410 40 G N -0.992 107.580 108.800 -0.380 0.000 2.687 40 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 40 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 40 G C -1.218 173.464 174.900 -0.362 0.000 1.420 40 G CA -0.215 44.548 45.100 -0.561 0.000 0.796 40 G HN 0.946 nan 8.290 nan 0.000 0.485 41 T N 0.269 114.650 114.554 -0.288 0.000 2.824 41 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 41 T C -0.040 174.568 174.700 -0.153 0.000 0.993 41 T CA -0.411 61.584 62.100 -0.174 0.000 0.967 41 T CB 1.865 70.669 68.868 -0.107 0.000 0.960 41 T HN 0.482 nan 8.240 nan 0.000 0.441 42 V N 4.410 124.254 119.914 -0.115 0.000 2.393 42 V HA -0.013 4.107 4.120 -0.000 0.000 0.257 42 V C 1.560 177.622 176.094 -0.052 0.000 1.040 42 V CA 0.234 62.488 62.300 -0.078 0.000 1.097 42 V CB -0.527 31.262 31.823 -0.056 0.000 1.101 42 V HN 0.881 nan 8.190 nan 0.000 0.479 43 V N 2.606 122.493 119.914 -0.045 0.000 2.667 43 V HA 0.018 4.138 4.120 -0.000 0.000 0.252 43 V C 0.707 176.792 176.094 -0.015 0.000 1.065 43 V CA 1.545 63.829 62.300 -0.026 0.000 1.083 43 V CB -0.318 31.495 31.823 -0.018 0.000 0.692 43 V HN 0.980 nan 8.190 nan 0.000 0.468 44 D N -2.044 118.349 120.400 -0.011 0.000 2.648 44 D HA 0.334 4.974 4.640 -0.000 0.000 0.244 44 D C -1.758 174.541 176.300 -0.002 0.000 1.244 44 D CA -0.506 53.492 54.000 -0.004 0.000 0.772 44 D CB 1.633 42.434 40.800 0.002 0.000 1.379 44 D HN -0.166 nan 8.370 nan 0.000 0.428 45 I N 2.194 122.765 120.570 0.001 0.000 2.378 45 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 45 I C 0.178 176.302 176.117 0.012 0.000 0.992 45 I CA -0.399 60.903 61.300 0.003 0.000 1.154 45 I CB 1.217 39.218 38.000 0.002 0.000 1.315 45 I HN 0.372 nan 8.210 nan 0.000 0.448 46 E N 3.215 123.423 120.200 0.013 0.000 2.320 46 E HA 0.348 4.698 4.350 -0.000 0.000 0.264 46 E C -1.095 175.527 176.600 0.037 0.000 0.923 46 E CA -0.924 55.493 56.400 0.029 0.000 0.796 46 E CB 2.531 32.243 29.700 0.020 0.000 1.262 46 E HN 0.506 nan 8.360 nan 0.000 0.428 47 H N 0.523 119.574 119.070 -0.032 0.000 2.551 47 H HA 0.183 4.739 4.556 -0.000 0.000 0.358 47 H C -1.166 174.127 175.328 -0.057 0.000 1.151 47 H CA -0.004 56.018 56.048 -0.043 0.000 1.374 47 H CB 1.006 30.744 29.762 -0.041 0.000 1.473 47 H HN 0.286 nan 8.280 nan 0.000 0.574 48 D N 4.487 124.423 120.400 -0.774 0.000 2.454 48 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 48 D C -2.015 173.866 176.300 -0.699 0.000 1.129 48 D CA -2.498 51.180 54.000 -0.536 0.000 0.877 48 D CB 1.649 42.246 40.800 -0.338 0.000 1.082 48 D HN 0.333 nan 8.370 nan 0.000 0.537 49 P HA -0.185 nan 4.420 nan 0.000 0.216 49 P C 0.987 178.019 177.300 -0.447 0.000 1.154 49 P CA 1.678 64.627 63.100 -0.252 0.000 0.865 49 P CB 0.277 31.898 31.700 -0.130 0.000 0.789 50 A N -0.739 121.600 122.820 -0.803 0.000 2.014 50 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 50 A C 1.979 179.347 177.584 -0.360 0.000 1.163 50 A CA 1.195 52.730 52.037 -0.837 0.000 0.652 50 A CB -0.585 17.781 19.000 -1.056 0.000 0.808 50 A HN 0.150 nan 8.150 nan 0.000 0.449 51 R N -1.424 118.888 120.500 -0.314 0.000 2.476 51 R HA 0.253 4.593 4.340 -0.000 0.000 0.276 51 R C 0.167 176.367 176.300 -0.168 0.000 0.941 51 R CA 0.519 56.501 56.100 -0.197 0.000 1.088 51 R CB 0.289 30.487 30.300 -0.171 0.000 1.216 51 R HN 0.256 nan 8.270 nan 0.000 0.533 52 S N 0.495 116.064 115.700 -0.219 0.000 3.521 52 S HA -0.209 4.260 4.470 -0.000 0.000 0.362 52 S C -0.237 174.301 174.600 -0.102 0.000 1.044 52 S CA 0.808 58.942 58.200 -0.109 0.000 1.091 52 S CB -0.986 62.213 63.200 -0.001 0.000 0.908 52 S HN 0.642 nan 8.310 nan 0.000 0.473 53 A N 0.703 123.405 122.820 -0.196 0.000 2.556 53 A HA 0.866 5.186 4.320 -0.000 0.000 0.294 53 A C -2.863 174.637 177.584 -0.141 0.000 1.091 53 A CA -1.690 50.278 52.037 -0.114 0.000 0.704 53 A CB 1.465 20.411 19.000 -0.090 0.000 1.300 53 A HN 0.138 nan 8.150 nan 0.000 0.406 54 P HA 0.432 nan 4.420 nan 0.000 0.274 54 P C -0.748 176.518 177.300 -0.056 0.000 1.237 54 P CA -0.132 62.941 63.100 -0.045 0.000 0.793 54 P CB 1.577 33.273 31.700 -0.007 0.000 0.977 55 V N 0.553 120.439 119.914 -0.046 0.000 2.932 55 V HA 0.674 4.794 4.120 -0.000 0.000 0.307 55 V C -0.994 175.092 176.094 -0.013 0.000 1.147 55 V CA -0.860 61.419 62.300 -0.035 0.000 0.951 55 V CB 1.897 33.686 31.823 -0.056 0.000 1.031 55 V HN 0.822 nan 8.190 nan 0.000 0.426 56 A N 4.748 127.568 122.820 0.000 0.000 2.295 56 A HA 0.975 5.295 4.320 -0.000 0.000 0.318 56 A C 0.118 177.714 177.584 0.019 0.000 1.134 56 A CA -0.009 52.032 52.037 0.006 0.000 0.827 56 A CB 1.385 20.388 19.000 0.004 0.000 1.136 56 A HN 2.043 nan 8.150 nan 0.000 0.493 57 A N 0.928 123.757 122.820 0.015 0.000 2.317 57 A HA 0.675 4.995 4.320 -0.000 0.000 0.327 57 A C -0.613 176.979 177.584 0.013 0.000 1.178 57 A CA -0.422 51.633 52.037 0.029 0.000 0.817 57 A CB 0.816 19.829 19.000 0.021 0.000 1.189 57 A HN 1.131 nan 8.150 nan 0.000 0.489 58 V N 1.707 121.647 119.914 0.044 0.000 2.876 58 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 58 V C -0.356 175.737 176.094 -0.002 0.000 1.085 58 V CA -0.653 61.613 62.300 -0.057 0.000 0.945 58 V CB 2.069 33.776 31.823 -0.192 0.000 1.017 58 V HN 0.961 nan 8.190 nan 0.000 0.428 59 E N 2.534 122.665 120.200 -0.115 0.000 2.141 59 E HA 0.459 4.809 4.350 -0.000 0.000 0.259 59 E C -1.496 175.047 176.600 -0.094 0.000 0.883 59 E CA -0.356 56.040 56.400 -0.007 0.000 0.744 59 E CB 1.327 31.021 29.700 -0.010 0.000 1.150 59 E HN 0.482 nan 8.360 nan 0.000 0.420 60 F N 1.384 121.337 119.950 0.006 0.000 2.389 60 F HA 0.105 4.632 4.527 -0.000 0.000 0.337 60 F C 1.838 177.641 175.800 0.005 0.000 1.112 60 F CA -0.216 57.788 58.000 0.006 0.000 1.192 60 F CB 0.685 39.690 39.000 0.008 0.000 1.185 60 F HN 0.505 nan 8.300 nan 0.000 0.552 61 E N 0.708 121.003 120.200 0.159 0.000 2.164 61 E HA -0.275 4.075 4.350 -0.000 0.000 0.206 61 E C 0.859 177.515 176.600 0.093 0.000 1.032 61 E CA 1.823 58.279 56.400 0.094 0.000 0.832 61 E CB -0.262 29.486 29.700 0.080 0.000 0.742 61 E HN 0.622 nan 8.360 nan 0.000 0.460 62 D N -0.653 119.817 120.400 0.118 0.000 2.519 62 D HA 0.059 4.699 4.640 -0.000 0.000 0.238 62 D C 0.772 177.115 176.300 0.071 0.000 1.192 62 D CA 0.538 54.582 54.000 0.075 0.000 0.835 62 D CB 0.070 40.902 40.800 0.052 0.000 0.975 62 D HN 0.261 nan 8.370 nan 0.000 0.490 63 G N 0.948 109.800 108.800 0.087 0.000 2.221 63 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 63 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 63 G C -0.536 174.416 174.900 0.087 0.000 1.041 63 G CA -0.163 44.981 45.100 0.074 0.000 0.807 63 G HN 0.437 nan 8.290 nan 0.000 0.502 64 D N -0.249 120.237 120.400 0.144 0.000 2.392 64 D HA 0.444 5.084 4.640 -0.000 0.000 0.228 64 D C 0.404 176.846 176.300 0.237 0.000 1.074 64 D CA -0.486 53.595 54.000 0.135 0.000 0.838 64 D CB 1.121 41.934 40.800 0.023 0.000 1.067 64 D HN 0.213 nan 8.370 nan 0.000 0.511 65 R N 3.109 123.695 120.500 0.142 0.000 2.215 65 R HA 0.391 4.731 4.340 -0.000 0.000 0.336 65 R C -0.895 175.477 176.300 0.121 0.000 0.996 65 R CA -0.304 55.878 56.100 0.136 0.000 0.847 65 R CB 0.220 30.566 30.300 0.077 0.000 1.127 65 R HN 0.336 nan 8.270 nan 0.000 0.465 66 R N 3.733 124.335 120.500 0.171 0.000 2.626 66 R HA 0.396 4.736 4.340 -0.000 0.000 0.274 66 R C -0.686 175.692 176.300 0.129 0.000 1.031 66 R CA -0.913 55.260 56.100 0.122 0.000 0.898 66 R CB 1.781 32.132 30.300 0.085 0.000 1.222 66 R HN 0.370 nan 8.270 nan 0.000 0.455 67 L N 2.325 123.591 121.223 0.073 0.000 2.476 67 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 67 L C 0.018 176.929 176.870 0.069 0.000 1.224 67 L CA 0.070 54.944 54.840 0.055 0.000 0.821 67 L CB 0.474 42.545 42.059 0.020 0.000 1.101 67 L HN 0.525 nan 8.230 nan 0.000 0.488 68 I N 1.576 122.180 120.570 0.057 0.000 2.752 68 I HA 0.149 4.319 4.170 -0.000 0.000 0.295 68 I C -1.019 175.119 176.117 0.036 0.000 1.219 68 I CA -0.912 60.429 61.300 0.069 0.000 1.030 68 I CB 2.165 40.243 38.000 0.128 0.000 1.259 68 I HN 0.282 nan 8.210 nan 0.000 0.423 69 L N 7.177 128.416 121.223 0.027 0.000 2.638 69 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 69 L C 0.020 176.909 176.870 0.031 0.000 1.147 69 L CA 0.229 55.074 54.840 0.009 0.000 0.941 69 L CB -0.201 41.855 42.059 -0.005 0.000 1.251 69 L HN 0.567 nan 8.230 nan 0.000 0.479 70 A N 8.097 130.926 122.820 0.014 0.000 2.289 70 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 70 A C -2.379 175.213 177.584 0.013 0.000 1.208 70 A CA -1.311 50.736 52.037 0.017 0.000 0.845 70 A CB -0.077 18.927 19.000 0.006 0.000 1.125 70 A HN 0.682 nan 8.150 nan 0.000 0.517 71 P HA 0.172 nan 4.420 nan 0.000 0.276 71 P C -0.054 177.251 177.300 0.008 0.000 1.244 71 P CA -0.540 62.570 63.100 0.017 0.000 0.801 71 P CB 0.546 32.260 31.700 0.024 0.000 1.006 72 E N 1.438 121.641 120.200 0.005 0.000 2.467 72 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 72 E C 0.288 176.889 176.600 0.001 0.000 1.020 72 E CA 0.514 56.914 56.400 0.001 0.000 0.945 72 E CB -0.430 29.270 29.700 0.000 0.000 0.942 72 E HN 0.745 nan 8.360 nan 0.000 0.449 73 G N 2.073 110.872 108.800 -0.002 0.000 2.470 73 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.286 73 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.286 73 G C -0.673 174.224 174.900 -0.004 0.000 1.115 73 G CA 0.029 45.128 45.100 -0.003 0.000 1.122 73 G HN 0.476 nan 8.290 nan 0.000 0.522 74 V N -0.016 119.895 119.914 -0.005 0.000 2.668 74 V HA 0.897 5.017 4.120 -0.000 0.000 0.304 74 V C 0.636 176.723 176.094 -0.010 0.000 1.071 74 V CA -0.012 62.283 62.300 -0.008 0.000 0.894 74 V CB 1.882 33.702 31.823 -0.005 0.000 1.008 74 V HN 1.228 nan 8.190 nan 0.000 0.425 75 G N 2.363 111.154 108.800 -0.014 0.000 2.630 75 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 75 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 75 G C -0.830 174.058 174.900 -0.020 0.000 1.285 75 G CA -0.804 44.287 45.100 -0.015 0.000 0.958 75 G HN 0.540 nan 8.290 nan 0.000 0.479 76 V N 0.701 120.603 119.914 -0.018 0.000 2.763 76 V HA 0.499 4.618 4.120 -0.000 0.000 0.306 76 V C 1.264 177.342 176.094 -0.026 0.000 1.059 76 V CA 1.606 63.893 62.300 -0.023 0.000 1.138 76 V CB 0.157 31.969 31.823 -0.017 0.000 0.940 76 V HN 2.018 nan 8.190 nan 0.000 0.489 77 G N 2.956 111.737 108.800 -0.033 0.000 0.000 77 G HA2 0.443 4.403 3.960 -0.000 0.000 0.000 77 G HA3 0.443 4.403 3.960 -0.000 0.000 0.000 77 G C -0.913 173.963 174.900 -0.039 0.000 0.000 77 G CA 0.499 45.579 45.100 -0.034 0.000 0.000 77 G HN 1.532 nan 8.290 nan 0.000 0.000 78 D N -1.135 nan 120.400 nan 0.000 0.000 78 D HA 0.626 5.266 4.640 -0.000 0.000 0.000 78 D C -0.573 175.691 176.300 -0.059 0.000 0.000 78 D CA 0.122 54.098 54.000 -0.040 0.000 0.000 78 D CB 0.098 40.877 40.800 -0.035 0.000 0.000 78 D HN 0.625 nan 8.370 nan 0.000 0.000 79 E N 0.826 120.991 120.200 -0.059 0.000 2.158 79 E HA 0.624 4.974 4.350 -0.000 0.000 0.271 79 E C -1.109 175.447 176.600 -0.073 0.000 0.911 79 E CA -0.504 55.848 56.400 -0.080 0.000 0.767 79 E CB 1.033 30.695 29.700 -0.063 0.000 1.120 79 E HN 0.412 nan 8.360 nan 0.000 0.405 80 L N 2.909 124.068 121.223 -0.106 0.000 2.334 80 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 80 L C -0.114 176.731 176.870 -0.042 0.000 1.018 80 L CA -0.804 53.997 54.840 -0.066 0.000 0.811 80 L CB 1.711 43.732 42.059 -0.064 0.000 1.271 80 L HN 0.519 nan 8.230 nan 0.000 0.443 81 Q N 0.847 120.654 119.800 0.012 0.000 2.397 81 Q HA 0.679 5.019 4.340 -0.000 0.000 0.275 81 Q C -1.595 174.448 176.000 0.071 0.000 1.090 81 Q CA -0.815 55.016 55.803 0.047 0.000 0.809 81 Q CB 3.401 32.153 28.738 0.024 0.000 1.362 81 Q HN 0.297 nan 8.270 nan 0.000 0.431 82 V N 1.079 121.053 119.914 0.099 0.000 2.462 82 V HA 0.898 5.018 4.120 -0.000 0.000 0.288 82 V C -0.122 175.992 176.094 0.032 0.000 1.020 82 V CA -0.344 61.993 62.300 0.061 0.000 0.857 82 V CB 1.358 33.239 31.823 0.096 0.000 1.013 82 V HN 0.940 nan 8.190 nan 0.000 0.431 83 G N 2.450 111.252 108.800 0.004 0.000 2.316 83 G HA2 0.360 4.320 3.960 -0.000 0.000 0.296 83 G HA3 0.360 4.320 3.960 -0.000 0.000 0.296 83 G C 0.043 174.942 174.900 -0.001 0.000 1.399 83 G CA 0.063 45.164 45.100 0.002 0.000 0.833 83 G HN 0.384 nan 8.290 nan 0.000 0.565 84 V N 0.393 120.308 119.914 0.001 0.000 2.332 84 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 84 V C 2.709 178.808 176.094 0.008 0.000 1.055 84 V CA 2.717 65.020 62.300 0.005 0.000 1.038 84 V CB -0.632 31.195 31.823 0.007 0.000 0.651 84 V HN 0.684 nan 8.190 nan 0.000 0.450 85 S N -0.126 115.579 115.700 0.009 0.000 2.562 85 S HA 0.351 4.821 4.470 -0.000 0.000 0.221 85 S C 1.165 175.771 174.600 0.008 0.000 0.975 85 S CA 0.342 58.547 58.200 0.009 0.000 0.918 85 S CB -0.312 62.893 63.200 0.009 0.000 0.772 85 S HN 0.628 nan 8.310 nan 0.000 0.531 86 A N 2.025 124.851 122.820 0.009 0.000 2.583 86 A HA 0.045 4.365 4.320 -0.000 0.000 0.231 86 A C 0.423 178.011 177.584 0.005 0.000 1.065 86 A CA 0.078 52.121 52.037 0.009 0.000 0.760 86 A CB 0.020 19.026 19.000 0.010 0.000 1.001 86 A HN 0.424 nan 8.150 nan 0.000 0.509 87 E N 0.181 120.383 120.200 0.003 0.000 2.392 87 E HA 0.149 4.499 4.350 -0.000 0.000 0.264 87 E C -0.278 176.322 176.600 -0.000 0.000 1.024 87 E CA -0.077 56.323 56.400 0.000 0.000 0.903 87 E CB 0.296 29.995 29.700 -0.002 0.000 0.963 87 E HN 0.511 nan 8.360 nan 0.000 0.432 88 I N 3.791 124.360 120.570 -0.002 0.000 2.624 88 I HA 0.042 4.212 4.170 -0.000 0.000 0.277 88 I C 0.126 176.241 176.117 -0.003 0.000 1.011 88 I CA 0.101 61.400 61.300 -0.003 0.000 2.219 88 I CB -0.630 37.365 38.000 -0.007 0.000 1.499 88 I HN 0.295 nan 8.210 nan 0.000 0.955 89 A N 4.099 126.918 122.820 -0.002 0.000 2.469 89 A HA 0.787 5.107 4.320 -0.000 0.000 0.299 89 A C -2.638 174.947 177.584 0.001 0.000 1.098 89 A CA -1.805 50.231 52.037 -0.002 0.000 0.737 89 A CB 1.096 20.093 19.000 -0.004 0.000 1.312 89 A HN 0.069 nan 8.150 nan 0.000 0.414 90 P HA 0.187 nan 4.420 nan 0.000 0.267 90 P C 1.103 178.407 177.300 0.007 0.000 1.195 90 P CA 2.369 65.473 63.100 0.006 0.000 0.773 90 P CB 0.432 32.134 31.700 0.003 0.000 0.837 91 G N 0.411 109.220 108.800 0.015 0.000 2.189 91 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 91 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 91 G C 0.225 175.139 174.900 0.022 0.000 0.975 91 G CA -0.135 44.976 45.100 0.020 0.000 0.644 91 G HN 0.570 nan 8.290 nan 0.000 0.537 92 N N 0.374 119.083 118.700 0.015 0.000 2.443 92 N HA 0.603 5.343 4.740 -0.000 0.000 0.295 92 N C -0.320 175.189 175.510 -0.002 0.000 1.076 92 N CA 0.014 53.072 53.050 0.013 0.000 0.919 92 N CB 1.481 39.971 38.487 0.006 0.000 1.176 92 N HN 0.098 nan 8.380 nan 0.000 0.487 93 T N 2.506 117.050 114.554 -0.017 0.000 2.794 93 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 93 T C -0.143 174.503 174.700 -0.090 0.000 0.987 93 T CA -0.601 61.439 62.100 -0.101 0.000 0.993 93 T CB 0.421 69.172 68.868 -0.194 0.000 0.939 93 T HN 0.436 nan 8.240 nan 0.000 0.449 94 L N 0.803 121.965 121.223 -0.103 0.000 2.724 94 L HA 0.679 5.019 4.340 -0.000 0.000 0.258 94 L C -3.091 173.750 176.870 -0.049 0.000 0.967 94 L CA -2.586 52.218 54.840 -0.060 0.000 0.891 94 L CB 1.601 43.648 42.059 -0.020 0.000 1.456 94 L HN 0.276 nan 8.230 nan 0.000 0.416 95 P HA 0.016 nan 4.420 nan 0.000 0.267 95 P C 0.765 178.070 177.300 0.009 0.000 1.195 95 P CA 0.002 63.095 63.100 -0.012 0.000 0.773 95 P CB 0.977 32.673 31.700 -0.006 0.000 0.837 96 L N 1.172 122.398 121.223 0.005 0.000 2.549 96 L HA -0.182 4.158 4.340 -0.000 0.000 0.230 96 L C 2.398 179.280 176.870 0.019 0.000 1.162 96 L CA 1.120 55.973 54.840 0.020 0.000 0.834 96 L CB -0.645 41.406 42.059 -0.013 0.000 0.947 96 L HN 0.434 nan 8.230 nan 0.000 0.452 97 A N -0.258 122.561 122.820 -0.002 0.000 1.872 97 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 97 A C 2.083 179.827 177.584 0.266 0.000 1.187 97 A CA 1.003 53.054 52.037 0.023 0.000 0.614 97 A CB -0.111 18.886 19.000 -0.005 0.000 0.826 97 A HN 0.302 nan 8.150 nan 0.000 0.442 98 E N 0.148 120.430 120.200 0.138 0.000 2.435 98 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 98 E C 0.112 176.760 176.600 0.080 0.000 1.029 98 E CA 0.021 56.481 56.400 0.100 0.000 0.865 98 E CB -0.173 29.554 29.700 0.046 0.000 0.833 98 E HN 0.437 nan 8.360 nan 0.000 0.510 99 I N 4.794 125.437 120.570 0.121 0.000 2.452 99 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 99 I C -1.988 174.135 176.117 0.011 0.000 1.079 99 I CA -2.554 58.792 61.300 0.076 0.000 1.387 99 I CB -0.171 37.886 38.000 0.095 0.000 1.404 99 I HN -0.215 nan 8.210 nan 0.000 0.522 100 P HA 0.072 nan 4.420 nan 0.000 0.268 100 P C -0.207 177.019 177.300 -0.123 0.000 1.205 100 P CA -0.249 62.762 63.100 -0.148 0.000 0.771 100 P CB 0.665 32.314 31.700 -0.086 0.000 0.858 101 E N 0.996 121.082 120.200 -0.192 0.000 2.459 101 E HA 0.185 4.535 4.350 -0.000 0.000 0.264 101 E C 0.891 177.470 176.600 -0.034 0.000 1.055 101 E CA 0.519 56.874 56.400 -0.074 0.000 0.957 101 E CB -0.241 29.415 29.700 -0.074 0.000 0.952 101 E HN 0.776 nan 8.360 nan 0.000 0.448 102 G N 0.787 109.585 108.800 -0.004 0.000 2.351 102 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.297 102 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.297 102 G C -0.441 174.458 174.900 -0.002 0.000 1.054 102 G CA 0.004 45.102 45.100 -0.003 0.000 1.123 102 G HN 0.301 nan 8.290 nan 0.000 0.512 103 V N 1.303 121.221 119.914 0.007 0.000 2.532 103 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 103 V C -2.083 174.021 176.094 0.017 0.000 1.036 103 V CA -1.567 60.738 62.300 0.008 0.000 0.876 103 V CB 2.519 34.346 31.823 0.006 0.000 1.012 103 V HN 0.227 nan 8.190 nan 0.000 0.432 104 P HA 0.094 nan 4.420 nan 0.000 0.258 104 P C -0.554 176.763 177.300 0.027 0.000 1.172 104 P CA 0.686 63.798 63.100 0.019 0.000 0.762 104 P CB 0.518 32.227 31.700 0.015 0.000 0.764 105 V N 3.760 123.695 119.914 0.035 0.000 3.126 105 V HA 0.726 4.845 4.120 -0.000 0.000 0.314 105 V C 0.214 176.344 176.094 0.061 0.000 1.138 105 V CA -0.446 61.883 62.300 0.048 0.000 1.034 105 V CB 2.196 34.050 31.823 0.053 0.000 1.075 105 V HN 0.830 nan 8.190 nan 0.000 0.442 106 C N 0.075 119.424 119.300 0.081 0.000 3.311 106 C HA 0.774 5.234 4.460 -0.000 0.000 0.325 106 C C -0.178 174.889 174.990 0.129 0.000 1.352 106 C CA -1.002 58.071 59.018 0.092 0.000 1.308 106 C CB 0.938 28.718 27.740 0.066 0.000 1.619 106 C HN 1.107 nan 8.230 nan 0.000 0.469 107 N N 0.022 118.790 118.700 0.113 0.000 2.681 107 N HA -0.141 4.599 4.740 -0.000 0.000 0.259 107 N C -0.645 174.983 175.510 0.197 0.000 1.066 107 N CA 0.824 53.930 53.050 0.093 0.000 0.717 107 N CB -0.870 37.658 38.487 0.069 0.000 0.885 107 N HN 0.923 nan 8.380 nan 0.000 0.547 108 V N 1.355 121.400 119.914 0.219 0.000 2.509 108 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 108 V C 0.990 177.274 176.094 0.317 0.000 1.047 108 V CA -0.611 61.857 62.300 0.280 0.000 0.952 108 V CB 1.510 33.498 31.823 0.275 0.000 0.988 108 V HN 0.279 nan 8.190 nan 0.000 0.469 109 E N 2.079 122.437 120.200 0.263 0.000 2.354 109 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 109 E C 0.686 177.469 176.600 0.304 0.000 1.036 109 E CA -0.124 56.400 56.400 0.206 0.000 0.876 109 E CB 1.264 31.062 29.700 0.163 0.000 1.009 109 E HN 0.661 nan 8.360 nan 0.000 0.416 110 S N 1.481 117.352 115.700 0.285 0.000 2.388 110 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 110 S C 0.760 175.474 174.600 0.190 0.000 1.034 110 S CA 0.423 58.871 58.200 0.413 0.000 0.963 110 S CB 0.309 63.686 63.200 0.295 0.000 0.827 110 S HN 0.393 nan 8.310 nan 0.000 0.481 111 S N 1.969 117.738 115.700 0.116 0.000 2.502 111 S HA 0.524 4.994 4.470 -0.000 0.000 0.304 111 S C -2.980 171.657 174.600 0.063 0.000 1.097 111 S CA -1.965 56.278 58.200 0.072 0.000 1.045 111 S CB 1.597 64.827 63.200 0.049 0.000 1.019 111 S HN 0.146 nan 8.310 nan 0.000 0.481 112 P HA 0.172 nan 4.420 nan 0.000 0.258 112 P C 0.771 178.095 177.300 0.040 0.000 1.187 112 P CA 1.091 64.219 63.100 0.046 0.000 0.767 112 P CB 0.144 31.861 31.700 0.028 0.000 0.770 113 G N 4.194 113.025 108.800 0.052 0.000 2.284 113 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 113 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 113 G C 0.579 175.500 174.900 0.035 0.000 0.998 113 G CA 0.285 45.409 45.100 0.040 0.000 0.651 113 G HN 0.550 nan 8.290 nan 0.000 0.489 114 D N 0.686 121.106 120.400 0.033 0.000 2.371 114 D HA 0.360 5.000 4.640 -0.000 0.000 0.221 114 D C 1.882 178.170 176.300 -0.021 0.000 0.986 114 D CA 1.208 55.209 54.000 0.003 0.000 0.899 114 D CB -0.600 40.195 40.800 -0.008 0.000 0.902 114 D HN 1.689 nan 8.370 nan 0.000 0.530 115 G N -0.998 107.807 108.800 0.009 0.000 2.137 115 G HA2 0.163 4.123 3.960 -0.000 0.000 0.237 115 G HA3 0.163 4.123 3.960 -0.000 0.000 0.237 115 G C 0.671 175.390 174.900 -0.301 0.000 1.002 115 G CA 0.153 45.202 45.100 -0.085 0.000 0.702 115 G HN 1.386 nan 8.290 nan 0.000 0.515 116 G N -1.753 106.949 108.800 -0.162 0.000 2.788 116 G HA2 0.358 4.318 3.960 -0.000 0.000 0.686 116 G HA3 0.358 4.318 3.960 -0.000 0.000 0.686 116 G C 0.024 174.818 174.900 -0.176 0.000 1.147 116 G CA 0.478 45.468 45.100 -0.185 0.000 0.755 116 G HN 0.844 nan 8.290 nan 0.000 0.634 117 K N 0.357 120.638 120.400 -0.199 0.000 2.890 117 K HA 0.227 4.547 4.320 -0.000 0.000 0.202 117 K C 0.769 177.077 176.600 -0.487 0.000 1.592 117 K CA 0.530 56.549 56.287 -0.447 0.000 1.197 117 K CB 0.083 32.109 32.500 -0.791 0.000 1.913 117 K HN 0.421 nan 8.250 nan 0.000 0.550 118 F N 1.897 121.847 119.950 0.000 0.000 2.370 118 F HA 0.508 5.035 4.527 -0.000 0.000 0.319 118 F C 0.794 176.599 175.800 0.008 0.000 1.129 118 F CA -0.656 57.347 58.000 0.006 0.000 1.109 118 F CB 0.350 39.358 39.000 0.012 0.000 1.262 118 F HN 0.217 nan 8.300 nan 0.000 0.534 119 A N 2.009 124.951 122.820 0.203 0.000 1.867 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.248 119 A C 0.708 178.331 177.584 0.064 0.000 1.313 119 A CA 0.673 52.778 52.037 0.113 0.000 0.732 119 A CB -1.123 17.944 19.000 0.112 0.000 1.196 119 A HN 0.874 nan 8.150 nan 0.000 0.275 120 R N -0.076 120.441 120.500 0.028 0.000 2.539 120 R HA 0.405 4.745 4.340 -0.000 0.000 0.342 120 R C 0.720 177.011 176.300 -0.015 0.000 0.941 120 R CA 0.391 56.490 56.100 -0.002 0.000 1.146 120 R CB 0.487 30.767 30.300 -0.034 0.000 1.541 120 R HN 1.143 nan 8.270 nan 0.000 0.525 121 A N 1.370 124.188 122.820 -0.004 0.000 2.246 121 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 121 A C 0.254 177.832 177.584 -0.011 0.000 1.103 121 A CA -0.244 51.785 52.037 -0.012 0.000 0.844 121 A CB 0.522 19.521 19.000 -0.001 0.000 1.136 121 A HN 0.127 nan 8.150 nan 0.000 0.500 122 S N -0.208 115.481 115.700 -0.018 0.000 2.575 122 S HA 0.342 4.812 4.470 -0.000 0.000 0.295 122 S C 1.505 176.100 174.600 -0.008 0.000 1.267 122 S CA 1.049 59.238 58.200 -0.018 0.000 1.074 122 S CB -0.010 63.176 63.200 -0.023 0.000 0.829 122 S HN 2.159 nan 8.310 nan 0.000 0.497 123 G N 1.540 110.337 108.800 -0.006 0.000 2.205 123 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.269 123 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.269 123 G C 0.398 175.301 174.900 0.006 0.000 0.977 123 G CA 0.617 45.716 45.100 -0.001 0.000 0.652 123 G HN 1.291 nan 8.290 nan 0.000 0.539 124 V N -1.559 118.361 119.914 0.011 0.000 3.214 124 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 124 V C -0.025 176.085 176.094 0.026 0.000 1.078 124 V CA -0.296 62.017 62.300 0.020 0.000 1.077 124 V CB 1.652 33.492 31.823 0.028 0.000 1.121 124 V HN 1.411 nan 8.190 nan 0.000 0.468 125 N N -0.148 118.571 118.700 0.031 0.000 2.516 125 N HA 0.656 5.396 4.740 -0.000 0.000 0.268 125 N C -0.994 174.537 175.510 0.035 0.000 1.096 125 N CA -0.069 53.002 53.050 0.034 0.000 0.954 125 N CB 1.587 40.089 38.487 0.025 0.000 1.676 125 N HN 1.188 nan 8.380 nan 0.000 0.490 126 A N 0.880 123.726 122.820 0.042 0.000 2.293 126 A HA 0.636 4.956 4.320 -0.000 0.000 0.302 126 A C -0.446 177.151 177.584 0.021 0.000 1.119 126 A CA -0.362 51.693 52.037 0.030 0.000 0.823 126 A CB 1.038 20.061 19.000 0.040 0.000 1.097 126 A HN 0.721 nan 8.150 nan 0.000 0.491 127 Q N 1.086 120.892 119.800 0.009 0.000 2.413 127 Q HA 0.469 4.809 4.340 -0.000 0.000 0.258 127 Q C -1.298 174.709 176.000 0.011 0.000 1.037 127 Q CA -0.440 55.370 55.803 0.011 0.000 0.764 127 Q CB 1.051 29.793 28.738 0.006 0.000 1.217 127 Q HN 0.665 nan 8.270 nan 0.000 0.490 128 L N 5.481 126.718 121.223 0.024 0.000 2.500 128 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 128 L C -0.620 176.274 176.870 0.040 0.000 1.149 128 L CA 0.905 55.769 54.840 0.039 0.000 0.897 128 L CB 0.049 42.147 42.059 0.066 0.000 1.178 128 L HN 0.964 nan 8.230 nan 0.000 0.473 129 L N 2.707 123.952 121.223 0.037 0.000 2.356 129 L HA 0.243 4.583 4.340 -0.000 0.000 0.193 129 L C 0.682 177.584 176.870 0.054 0.000 1.087 129 L CA 0.206 55.066 54.840 0.032 0.000 0.817 129 L CB -0.249 41.818 42.059 0.014 0.000 1.035 129 L HN 0.513 nan 8.230 nan 0.000 0.482 130 T N -1.079 113.512 114.554 0.061 0.000 2.895 130 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 130 T C -1.113 173.671 174.700 0.139 0.000 1.014 130 T CA -0.313 61.835 62.100 0.080 0.000 1.037 130 T CB 1.792 70.681 68.868 0.035 0.000 1.006 130 T HN 0.010 nan 8.240 nan 0.000 0.468 131 H N 0.796 119.861 119.070 -0.008 0.000 2.710 131 H HA 0.743 5.299 4.556 -0.000 0.000 0.361 131 H C -0.441 174.883 175.328 -0.006 0.000 1.175 131 H CA -0.348 55.696 56.048 -0.007 0.000 1.206 131 H CB 1.558 31.316 29.762 -0.006 0.000 1.750 131 H HN 0.603 nan 8.280 nan 0.000 0.553 132 D N -0.388 119.993 120.400 -0.032 0.000 2.769 132 D HA 0.121 4.761 4.640 -0.000 0.000 0.309 132 D C -0.157 176.116 176.300 -0.044 0.000 1.315 132 D CA -0.468 53.522 54.000 -0.016 0.000 0.780 132 D CB 1.228 42.009 40.800 -0.032 0.000 1.312 132 D HN 0.606 nan 8.370 nan 0.000 0.437 133 R N 0.086 120.573 120.500 -0.021 0.000 2.334 133 R HA 0.290 4.630 4.340 -0.000 0.000 0.216 133 R C 0.793 177.074 176.300 -0.031 0.000 0.905 133 R CA 0.205 56.292 56.100 -0.020 0.000 1.064 133 R CB 0.448 30.746 30.300 -0.003 0.000 1.046 133 R HN 0.242 nan 8.270 nan 0.000 0.508 134 N N -0.631 118.046 118.700 -0.038 0.000 2.218 134 N HA 0.049 4.789 4.740 -0.000 0.000 0.224 134 N C -0.681 174.802 175.510 -0.045 0.000 1.248 134 N CA 0.253 53.283 53.050 -0.034 0.000 0.875 134 N CB 2.046 40.520 38.487 -0.022 0.000 1.165 134 N HN -0.083 nan 8.380 nan 0.000 0.485 135 V N 0.846 120.724 119.914 -0.060 0.000 2.789 135 V HA 0.686 4.806 4.120 -0.000 0.000 0.300 135 V C -1.659 174.382 176.094 -0.088 0.000 1.184 135 V CA -0.749 61.513 62.300 -0.064 0.000 0.930 135 V CB 1.566 33.364 31.823 -0.042 0.000 1.041 135 V HN 0.164 nan 8.190 nan 0.000 0.430 136 A N 6.019 128.778 122.820 -0.102 0.000 2.260 136 A HA 0.752 5.072 4.320 -0.000 0.000 0.308 136 A C -0.523 177.021 177.584 -0.066 0.000 1.254 136 A CA -0.409 51.562 52.037 -0.111 0.000 0.874 136 A CB 1.242 20.161 19.000 -0.135 0.000 1.153 136 A HN 1.141 nan 8.150 nan 0.000 0.527 137 V N 4.717 124.605 119.914 -0.042 0.000 2.353 137 V HA 0.217 4.337 4.120 -0.000 0.000 0.264 137 V C -0.020 176.054 176.094 -0.032 0.000 1.049 137 V CA -0.138 62.140 62.300 -0.038 0.000 0.896 137 V CB 0.854 32.664 31.823 -0.022 0.000 1.025 137 V HN 0.624 nan 8.190 nan 0.000 0.475 138 V N 5.679 125.558 119.914 -0.058 0.000 2.472 138 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 138 V C 0.257 176.312 176.094 -0.067 0.000 1.037 138 V CA -0.877 61.390 62.300 -0.055 0.000 0.908 138 V CB 1.932 33.709 31.823 -0.076 0.000 0.985 138 V HN 0.776 nan 8.190 nan 0.000 0.454 139 K N 5.283 125.659 120.400 -0.041 0.000 2.262 139 K HA 0.489 4.809 4.320 -0.000 0.000 0.282 139 K C -0.708 175.869 176.600 -0.038 0.000 1.066 139 K CA -0.473 55.792 56.287 -0.038 0.000 0.901 139 K CB 0.587 33.077 32.500 -0.018 0.000 1.089 139 K HN 0.574 nan 8.250 nan 0.000 0.476 140 L N 6.267 127.456 121.223 -0.055 0.000 2.453 140 L HA 0.194 4.534 4.340 -0.000 0.000 0.261 140 L C -1.024 175.848 176.870 0.003 0.000 1.179 140 L CA -1.811 53.008 54.840 -0.036 0.000 0.813 140 L CB 0.688 42.706 42.059 -0.067 0.000 1.110 140 L HN 0.607 nan 8.230 nan 0.000 0.466 141 P HA -0.175 nan 4.420 nan 0.000 0.224 141 P C 0.973 178.290 177.300 0.028 0.000 1.142 141 P CA 1.187 64.306 63.100 0.032 0.000 0.778 141 P CB 0.095 31.823 31.700 0.047 0.000 0.764 142 S N -2.227 113.490 115.700 0.028 0.000 2.575 142 S HA 0.355 4.825 4.470 -0.000 0.000 0.215 142 S C 1.609 176.217 174.600 0.014 0.000 0.966 142 S CA 0.428 58.643 58.200 0.025 0.000 0.911 142 S CB -0.878 62.342 63.200 0.033 0.000 0.780 142 S HN 0.297 nan 8.310 nan 0.000 0.514 143 G N 1.154 109.959 108.800 0.007 0.000 2.176 143 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 143 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 143 G C -0.144 174.752 174.900 -0.007 0.000 0.979 143 G CA 0.265 45.365 45.100 0.001 0.000 0.641 143 G HN 0.795 nan 8.290 nan 0.000 0.530 144 E N 0.899 121.091 120.200 -0.012 0.000 2.338 144 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 144 E C 0.679 177.253 176.600 -0.044 0.000 1.029 144 E CA -0.647 55.738 56.400 -0.024 0.000 0.872 144 E CB 0.171 29.856 29.700 -0.025 0.000 1.015 144 E HN 0.154 nan 8.360 nan 0.000 0.417 145 M N 4.466 124.042 119.600 -0.041 0.000 2.151 145 M HA 0.195 4.675 4.480 -0.000 0.000 0.349 145 M C -0.409 175.850 176.300 -0.070 0.000 1.284 145 M CA -0.258 55.013 55.300 -0.049 0.000 1.173 145 M CB 0.181 32.762 32.600 -0.032 0.000 1.469 145 M HN 0.331 nan 8.290 nan 0.000 0.439 146 K N 3.152 123.487 120.400 -0.108 0.000 2.185 146 K HA 0.459 4.779 4.320 -0.000 0.000 0.269 146 K C -0.691 175.835 176.600 -0.124 0.000 0.987 146 K CA -0.394 55.805 56.287 -0.147 0.000 0.865 146 K CB 1.316 33.648 32.500 -0.279 0.000 1.090 146 K HN 0.489 nan 8.250 nan 0.000 0.450 147 R N 3.941 124.384 120.500 -0.096 0.000 2.265 147 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 147 R C -0.677 175.579 176.300 -0.074 0.000 1.006 147 R CA -0.482 55.575 56.100 -0.072 0.000 0.880 147 R CB 0.691 30.962 30.300 -0.048 0.000 1.077 147 R HN 0.477 nan 8.270 nan 0.000 0.454 148 L N 1.107 122.289 121.223 -0.069 0.000 2.371 148 L HA 0.312 4.651 4.340 -0.000 0.000 0.262 148 L C -0.358 176.488 176.870 -0.040 0.000 1.006 148 L CA -1.215 53.594 54.840 -0.050 0.000 0.818 148 L CB 2.028 44.055 42.059 -0.053 0.000 1.354 148 L HN 0.532 nan 8.230 nan 0.000 0.415 149 D N 3.684 124.072 120.400 -0.020 0.000 2.487 149 D HA 0.015 4.655 4.640 -0.000 0.000 0.243 149 D C -1.615 174.662 176.300 -0.038 0.000 1.154 149 D CA -1.275 52.712 54.000 -0.023 0.000 0.876 149 D CB 1.408 42.206 40.800 -0.004 0.000 1.161 149 D HN 0.236 nan 8.370 nan 0.000 0.478 150 P HA -0.147 nan 4.420 nan 0.000 0.229 150 P C 0.820 178.082 177.300 -0.063 0.000 1.150 150 P CA 0.664 63.702 63.100 -0.104 0.000 0.765 150 P CB 0.423 32.025 31.700 -0.163 0.000 0.783 151 Q N -0.966 118.815 119.800 -0.032 0.000 2.444 151 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 151 Q C 0.043 176.045 176.000 0.003 0.000 0.948 151 Q CA 0.041 55.836 55.803 -0.014 0.000 0.946 151 Q CB -1.101 27.633 28.738 -0.007 0.000 1.027 151 Q HN 0.138 nan 8.270 nan 0.000 0.513 152 C N 2.274 121.579 119.300 0.010 0.000 2.540 152 C HA 0.290 4.750 4.460 -0.000 0.000 0.377 152 C C 0.450 175.464 174.990 0.040 0.000 1.274 152 C CA -0.612 58.431 59.018 0.041 0.000 1.718 152 C CB -0.761 27.014 27.740 0.058 0.000 2.391 152 C HN 0.357 nan 8.230 nan 0.000 0.565 153 R N 2.369 122.894 120.500 0.042 0.000 2.594 153 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 153 R C 0.100 176.405 176.300 0.008 0.000 1.074 153 R CA 0.082 56.168 56.100 -0.024 0.000 1.105 153 R CB 0.589 30.826 30.300 -0.105 0.000 1.008 153 R HN 0.849 nan 8.270 nan 0.000 0.472 154 A N 1.052 123.825 122.820 -0.078 0.000 2.564 154 A HA 0.515 4.835 4.320 -0.000 0.000 0.291 154 A C -1.072 176.490 177.584 -0.035 0.000 1.102 154 A CA -0.700 51.362 52.037 0.041 0.000 0.660 154 A CB 1.962 21.025 19.000 0.105 0.000 1.283 154 A HN 0.526 nan 8.150 nan 0.000 0.430 155 T N 1.068 115.663 114.554 0.069 0.000 2.855 155 T HA 0.590 4.940 4.350 -0.000 0.000 0.281 155 T C -0.028 174.700 174.700 0.047 0.000 1.007 155 T CA -0.093 62.038 62.100 0.051 0.000 1.009 155 T CB 0.690 69.622 68.868 0.106 0.000 0.983 155 T HN 0.446 nan 8.240 nan 0.000 0.455 156 I N 2.263 122.851 120.570 0.030 0.000 2.519 156 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 156 I C 1.146 177.278 176.117 0.025 0.000 1.047 156 I CA 0.327 61.642 61.300 0.025 0.000 1.381 156 I CB 0.571 38.580 38.000 0.015 0.000 1.417 156 I HN 0.925 nan 8.210 nan 0.000 0.540 157 G N 4.071 112.885 108.800 0.023 0.000 2.466 157 G HA2 0.057 4.017 3.960 -0.000 0.000 0.316 157 G HA3 0.057 4.017 3.960 -0.000 0.000 0.316 157 G C -0.912 174.002 174.900 0.023 0.000 1.270 157 G CA -0.456 44.656 45.100 0.019 0.000 0.982 157 G HN 1.022 nan 8.290 nan 0.000 0.506 158 V N -2.466 117.459 119.914 0.019 0.000 2.960 158 V HA 0.870 4.990 4.120 -0.000 0.000 0.315 158 V C 0.872 176.977 176.094 0.018 0.000 1.087 158 V CA -0.710 61.602 62.300 0.020 0.000 0.982 158 V CB 1.536 33.368 31.823 0.014 0.000 1.039 158 V HN 1.590 nan 8.190 nan 0.000 0.437 159 V N 2.699 122.623 119.914 0.018 0.000 2.673 159 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 159 V C 1.312 177.406 176.094 0.001 0.000 1.046 159 V CA 0.639 62.945 62.300 0.010 0.000 1.126 159 V CB 0.191 32.018 31.823 0.006 0.000 0.934 159 V HN 1.430 nan 8.190 nan 0.000 0.487 160 A N 3.832 126.650 122.820 -0.004 0.000 2.455 160 A HA 0.505 4.825 4.320 -0.000 0.000 0.244 160 A C 1.561 179.137 177.584 -0.013 0.000 1.099 160 A CA 0.411 52.444 52.037 -0.008 0.000 0.786 160 A CB -0.506 18.488 19.000 -0.010 0.000 1.051 160 A HN 2.386 nan 8.150 nan 0.000 0.508 161 G N -0.648 108.145 108.800 -0.012 0.000 2.147 161 G HA2 0.101 4.061 3.960 -0.000 0.000 0.244 161 G HA3 0.101 4.061 3.960 -0.000 0.000 0.244 161 G C 0.920 175.811 174.900 -0.016 0.000 1.005 161 G CA 0.542 45.633 45.100 -0.015 0.000 0.713 161 G HN 2.081 nan 8.290 nan 0.000 0.515 162 G N -1.144 107.649 108.800 -0.012 0.000 2.464 162 G HA2 0.470 4.430 3.960 -0.000 0.000 0.231 162 G HA3 0.470 4.430 3.960 -0.000 0.000 0.231 162 G C 1.585 176.474 174.900 -0.018 0.000 1.267 162 G CA 1.540 46.633 45.100 -0.012 0.000 0.863 162 G HN 1.969 nan 8.290 nan 0.000 0.559 163 G N 1.087 109.875 108.800 -0.020 0.000 2.179 163 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 163 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 163 G C 1.414 176.289 174.900 -0.043 0.000 0.977 163 G CA 0.966 46.050 45.100 -0.027 0.000 0.641 163 G HN 0.927 nan 8.290 nan 0.000 0.533 164 R N 0.031 120.504 120.500 -0.045 0.000 2.185 164 R HA -0.100 4.239 4.340 -0.000 0.000 0.247 164 R C 2.105 178.343 176.300 -0.103 0.000 1.159 164 R CA 2.071 58.130 56.100 -0.068 0.000 0.988 164 R CB -0.421 29.846 30.300 -0.055 0.000 0.871 164 R HN 0.386 nan 8.270 nan 0.000 0.458 165 T N 0.635 115.144 114.554 -0.076 0.000 3.113 165 T HA -0.005 4.345 4.350 -0.000 0.000 0.256 165 T C 0.601 175.254 174.700 -0.079 0.000 1.131 165 T CA 0.636 62.688 62.100 -0.080 0.000 1.074 165 T CB 0.029 68.876 68.868 -0.034 0.000 0.944 165 T HN 0.341 nan 8.240 nan 0.000 0.516 166 D N 1.121 121.480 120.400 -0.069 0.000 2.224 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 166 D C 1.017 177.276 176.300 -0.068 0.000 0.965 166 D CA 0.771 54.738 54.000 -0.054 0.000 0.852 166 D CB 0.226 41.002 40.800 -0.040 0.000 0.947 166 D HN 0.341 nan 8.370 nan 0.000 0.494 167 K N 2.193 122.529 120.400 -0.106 0.000 2.211 167 K HA 0.224 4.544 4.320 -0.000 0.000 0.275 167 K C -2.380 174.119 176.600 -0.168 0.000 1.024 167 K CA -1.578 54.640 56.287 -0.114 0.000 0.887 167 K CB 1.561 33.990 32.500 -0.119 0.000 1.084 167 K HN -0.148 nan 8.250 nan 0.000 0.463 168 P HA 0.009 nan 4.420 nan 0.000 0.272 168 P C 0.096 177.352 177.300 -0.074 0.000 1.230 168 P CA -0.091 62.973 63.100 -0.060 0.000 0.788 168 P CB 0.467 32.177 31.700 0.017 0.000 0.949 169 F N 0.355 120.317 119.950 0.019 0.000 2.407 169 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 169 F C 2.121 177.939 175.800 0.031 0.000 1.097 169 F CA 0.854 58.865 58.000 0.019 0.000 1.422 169 F CB -0.158 38.850 39.000 0.013 0.000 1.067 169 F HN 0.042 nan 8.300 nan 0.000 0.539 170 V N -1.565 118.474 119.914 0.208 0.000 0.497 170 V HA -0.448 3.672 4.120 -0.000 0.000 0.092 170 V C 0.198 176.377 176.094 0.141 0.000 2.331 170 V CA 2.317 64.699 62.300 0.137 0.000 3.613 170 V CB -1.595 30.286 31.823 0.097 0.000 0.899 170 V HN 0.448 nan 8.190 nan 0.000 0.942 171 K N -0.254 120.245 120.400 0.164 0.000 2.426 171 K HA 0.906 5.226 4.320 -0.000 0.000 0.251 171 K C 0.718 177.394 176.600 0.127 0.000 0.941 171 K CA -0.200 56.166 56.287 0.131 0.000 0.808 171 K CB 2.482 35.044 32.500 0.103 0.000 1.265 171 K HN 0.293 nan 8.250 nan 0.000 0.432 172 A N 2.266 125.168 122.820 0.137 0.000 1.884 172 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 172 A C 2.135 179.802 177.584 0.139 0.000 1.197 172 A CA 2.528 54.701 52.037 0.226 0.000 0.637 172 A CB -1.766 17.387 19.000 0.256 0.000 0.827 172 A HN 1.017 nan 8.150 nan 0.000 0.450 173 G N -0.095 108.754 108.800 0.082 0.000 2.547 173 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.221 173 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.221 173 G C 1.405 176.317 174.900 0.020 0.000 1.140 173 G CA 1.388 46.484 45.100 -0.006 0.000 0.760 173 G HN 0.596 nan 8.290 nan 0.000 0.583 174 N N 0.482 119.248 118.700 0.109 0.000 2.106 174 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 174 N C 2.125 177.604 175.510 -0.052 0.000 1.029 174 N CA 0.816 53.986 53.050 0.201 0.000 0.848 174 N CB -0.340 38.360 38.487 0.354 0.000 1.007 174 N HN 0.144 nan 8.380 nan 0.000 0.423 175 K N 0.990 121.117 120.400 -0.456 0.000 2.032 175 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 175 K C 1.970 177.957 176.600 -1.021 0.000 1.048 175 K CA 1.209 56.822 56.287 -1.122 0.000 0.927 175 K CB -0.697 31.106 32.500 -1.161 0.000 0.712 175 K HN 0.366 nan 8.250 nan 0.000 0.441 176 H N 0.249 118.726 119.070 -0.989 0.000 2.292 176 H HA -0.187 4.369 4.556 -0.000 0.000 0.292 176 H C 2.040 177.097 175.328 -0.451 0.000 1.100 176 H CA 2.439 58.044 56.048 -0.737 0.000 1.238 176 H CB -0.075 29.479 29.762 -0.347 0.000 1.355 176 H HN 0.335 nan 8.280 nan 0.000 0.484 177 H N 0.056 118.998 119.070 -0.213 0.000 2.357 177 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 177 H C 2.392 177.611 175.328 -0.181 0.000 1.082 177 H CA 1.539 57.489 56.048 -0.163 0.000 1.342 177 H CB -0.289 29.479 29.762 0.010 0.000 1.389 177 H HN 0.457 nan 8.280 nan 0.000 0.511 178 K N 0.329 120.699 120.400 -0.050 0.000 2.026 178 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 178 K C 2.211 178.725 176.600 -0.144 0.000 1.048 178 K CA 1.386 57.651 56.287 -0.037 0.000 0.929 178 K CB -0.018 32.506 32.500 0.040 0.000 0.713 178 K HN -0.034 nan 8.250 nan 0.000 0.439 179 M N 1.665 121.059 119.600 -0.343 0.000 2.108 179 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 179 M C 1.830 178.013 176.300 -0.195 0.000 1.066 179 M CA 1.656 56.760 55.300 -0.327 0.000 1.107 179 M CB -0.205 32.053 32.600 -0.571 0.000 1.356 179 M HN 0.042 nan 8.290 nan 0.000 0.406 180 K N -0.418 119.828 120.400 -0.257 0.000 2.585 180 K HA 0.001 4.321 4.320 -0.000 0.000 0.194 180 K C 0.270 176.845 176.600 -0.041 0.000 1.037 180 K CA 0.957 57.141 56.287 -0.171 0.000 0.964 180 K CB -0.099 32.241 32.500 -0.266 0.000 0.787 180 K HN 0.351 nan 8.250 nan 0.000 0.488 181 A N 0.681 123.497 122.820 -0.007 0.000 2.676 181 A HA 0.305 4.625 4.320 -0.000 0.000 0.297 181 A C -0.539 177.142 177.584 0.161 0.000 1.132 181 A CA -0.650 51.443 52.037 0.094 0.000 0.972 181 A CB 0.284 19.332 19.000 0.081 0.000 1.197 181 A HN 0.039 nan 8.150 nan 0.000 0.524 182 R N -1.809 118.758 120.500 0.112 0.000 2.752 182 R HA 0.410 4.750 4.340 -0.000 0.000 0.271 182 R C 0.052 176.403 176.300 0.086 0.000 1.026 182 R CA -0.274 55.909 56.100 0.139 0.000 0.901 182 R CB 0.886 31.229 30.300 0.072 0.000 1.243 182 R HN 0.221 nan 8.270 nan 0.000 0.463 183 G N 0.944 109.799 108.800 0.092 0.000 3.458 183 G HA2 0.289 4.249 3.960 -0.000 0.000 0.256 183 G HA3 0.289 4.249 3.960 -0.000 0.000 0.256 183 G C -0.637 174.316 174.900 0.088 0.000 0.938 183 G CA 0.232 45.375 45.100 0.072 0.000 1.890 183 G HN 0.275 nan 8.290 nan 0.000 0.639 184 T N 0.031 114.624 114.554 0.064 0.000 2.916 184 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 184 T C -0.518 174.212 174.700 0.049 0.000 1.031 184 T CA -0.795 61.355 62.100 0.083 0.000 0.993 184 T CB 2.432 71.345 68.868 0.075 0.000 1.045 184 T HN 0.274 nan 8.240 nan 0.000 0.454 185 K N 1.949 122.378 120.400 0.049 0.000 2.227 185 K HA 0.564 4.884 4.320 -0.000 0.000 0.280 185 K C -1.610 175.069 176.600 0.130 0.000 1.041 185 K CA -0.657 55.605 56.287 -0.041 0.000 0.905 185 K CB 0.678 33.035 32.500 -0.239 0.000 1.068 185 K HN 0.709 nan 8.250 nan 0.000 0.470 186 W N 6.547 127.794 121.300 -0.089 0.000 3.167 186 W HA 0.487 5.147 4.660 -0.000 0.000 0.324 186 W C -2.295 174.192 176.519 -0.053 0.000 1.230 186 W CA -1.442 55.865 57.345 -0.062 0.000 1.184 186 W CB 1.097 30.514 29.460 -0.073 0.000 1.414 186 W HN 0.628 nan 8.180 nan 0.000 0.551 187 P HA 0.324 nan 4.420 nan 0.000 0.293 187 P C -1.218 175.730 177.300 -0.587 0.000 1.298 187 P CA -0.141 62.040 63.100 -1.531 0.000 0.757 187 P CB 0.756 31.554 31.700 -1.504 0.000 1.262 188 N N -0.894 117.540 118.700 -0.443 0.000 2.342 188 N HA 0.322 5.062 4.740 -0.000 0.000 0.293 188 N C -0.941 174.474 175.510 -0.160 0.000 1.026 188 N CA -0.454 52.483 53.050 -0.189 0.000 0.857 188 N CB 1.974 40.416 38.487 -0.076 0.000 1.256 188 N HN 0.074 nan 8.380 nan 0.000 0.484 189 V N 3.005 122.848 119.914 -0.118 0.000 2.370 189 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 189 V C 0.425 176.465 176.094 -0.090 0.000 1.029 189 V CA -0.774 61.466 62.300 -0.101 0.000 0.870 189 V CB 0.730 32.500 31.823 -0.088 0.000 0.984 189 V HN 0.515 nan 8.190 nan 0.000 0.451 190 R N 3.229 123.683 120.500 -0.077 0.000 2.640 190 R HA 0.224 4.564 4.340 -0.000 0.000 0.270 190 R C 1.598 177.821 176.300 -0.128 0.000 1.024 190 R CA 0.639 56.694 56.100 -0.075 0.000 1.085 190 R CB 0.079 30.358 30.300 -0.034 0.000 0.963 190 R HN 0.840 nan 8.270 nan 0.000 0.426 191 G N 1.167 109.819 108.800 -0.247 0.000 2.459 191 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 191 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 191 G C 1.262 176.116 174.900 -0.077 0.000 1.183 191 G CA 0.655 45.446 45.100 -0.516 0.000 0.776 191 G HN 0.387 nan 8.290 nan 0.000 0.552 192 V N 1.278 121.239 119.914 0.077 0.000 2.511 192 V HA -0.192 3.928 4.120 -0.000 0.000 0.257 192 V C 2.779 178.887 176.094 0.024 0.000 1.088 192 V CA 1.983 64.324 62.300 0.068 0.000 1.098 192 V CB -0.432 31.384 31.823 -0.013 0.000 0.674 192 V HN 0.500 nan 8.190 nan 0.000 0.470 193 A N -1.588 121.231 122.820 -0.001 0.000 2.507 193 A HA 0.514 4.834 4.320 -0.000 0.000 0.270 193 A C 0.690 178.272 177.584 -0.003 0.000 1.318 193 A CA -0.087 51.947 52.037 -0.005 0.000 0.924 193 A CB -0.141 18.848 19.000 -0.019 0.000 1.061 193 A HN 0.499 nan 8.150 nan 0.000 0.516 194 M N -0.713 118.893 119.600 0.011 0.000 2.852 194 M HA 0.369 4.849 4.480 -0.000 0.000 0.301 194 M C -0.560 175.764 176.300 0.040 0.000 1.229 194 M CA -1.076 54.236 55.300 0.020 0.000 0.832 194 M CB 0.564 33.178 32.600 0.023 0.000 1.726 194 M HN 0.039 nan 8.290 nan 0.000 0.497 195 N N 0.377 119.100 118.700 0.038 0.000 2.467 195 N HA 0.245 4.985 4.740 -0.000 0.000 0.262 195 N C 0.519 176.060 175.510 0.052 0.000 1.234 195 N CA 0.024 53.096 53.050 0.037 0.000 0.952 195 N CB 0.979 39.482 38.487 0.026 0.000 1.158 195 N HN 0.776 nan 8.380 nan 0.000 0.463 196 A N 0.958 123.803 122.820 0.042 0.000 2.019 196 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 196 A C 2.001 179.604 177.584 0.031 0.000 1.164 196 A CA 1.117 53.180 52.037 0.042 0.000 0.644 196 A CB -0.547 18.469 19.000 0.027 0.000 0.805 196 A HN 0.478 nan 8.150 nan 0.000 0.449 197 V N 0.054 119.982 119.914 0.025 0.000 2.759 197 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 197 V C 1.175 177.280 176.094 0.018 0.000 1.080 197 V CA 2.359 64.667 62.300 0.014 0.000 1.101 197 V CB -0.451 31.379 31.823 0.012 0.000 0.698 197 V HN 0.552 nan 8.190 nan 0.000 0.477 198 D N -1.682 118.743 120.400 0.042 0.000 2.379 198 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 198 D C 0.211 176.579 176.300 0.113 0.000 1.065 198 D CA 0.321 54.356 54.000 0.059 0.000 0.848 198 D CB 0.467 41.301 40.800 0.058 0.000 0.949 198 D HN 0.668 nan 8.370 nan 0.000 0.509 199 H N -1.737 117.317 119.070 -0.026 0.000 3.121 199 H HA 0.169 4.725 4.556 -0.000 0.000 0.337 199 H C -2.259 173.033 175.328 -0.060 0.000 1.198 199 H CA -0.855 55.158 56.048 -0.058 0.000 1.274 199 H CB 1.878 31.614 29.762 -0.042 0.000 1.954 199 H HN -0.339 nan 8.280 nan 0.000 0.531 200 P HA -0.151 nan 4.420 nan 0.000 0.217 200 P C 0.756 178.102 177.300 0.076 0.000 1.151 200 P CA 1.599 64.504 63.100 -0.325 0.000 0.849 200 P CB 0.059 31.406 31.700 -0.589 0.000 0.787 201 F N -1.504 118.566 119.950 0.199 0.000 2.797 201 F HA 0.158 4.685 4.527 -0.000 0.000 0.302 201 F C 1.906 177.758 175.800 0.087 0.000 1.130 201 F CA -0.752 57.360 58.000 0.187 0.000 1.387 201 F CB -0.273 38.884 39.000 0.261 0.000 1.107 201 F HN -0.080 nan 8.300 nan 0.000 0.577 202 G N 0.461 109.427 108.800 0.277 0.000 2.647 202 G HA2 0.371 4.331 3.960 -0.000 0.000 0.271 202 G HA3 0.371 4.331 3.960 -0.000 0.000 0.271 202 G C 0.538 175.477 174.900 0.065 0.000 1.300 202 G CA 0.225 45.408 45.100 0.138 0.000 0.997 202 G HN 0.507 nan 8.290 nan 0.000 0.533 203 G N -1.832 106.992 108.800 0.040 0.000 2.697 203 G HA2 0.451 4.411 3.960 -0.000 0.000 0.240 203 G HA3 0.451 4.411 3.960 -0.000 0.000 0.240 203 G C 0.795 175.701 174.900 0.009 0.000 1.346 203 G CA 0.608 45.722 45.100 0.023 0.000 0.887 203 G HN 2.848 nan 8.290 nan 0.000 0.569 204 G N -1.458 107.359 108.800 0.027 0.000 3.391 204 G HA2 0.375 4.335 3.960 -0.000 0.000 0.675 204 G HA3 0.375 4.335 3.960 -0.000 0.000 0.675 204 G C 1.890 176.851 174.900 0.102 0.000 0.899 204 G CA 0.596 45.740 45.100 0.074 0.000 0.755 204 G HN 2.566 nan 8.290 nan 0.000 0.475 205 G N 3.577 112.431 108.800 0.091 0.000 2.875 205 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.227 205 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.227 205 G C 1.143 176.088 174.900 0.075 0.000 1.259 205 G CA 1.854 46.993 45.100 0.065 0.000 0.780 205 G HN 1.610 nan 8.290 nan 0.000 0.685 206 R N 0.635 121.189 120.500 0.089 0.000 2.577 206 R HA 0.388 4.728 4.340 -0.000 0.000 0.269 206 R C -0.325 176.105 176.300 0.217 0.000 1.084 206 R CA -0.466 55.686 56.100 0.087 0.000 1.163 206 R CB 0.567 30.872 30.300 0.009 0.000 1.100 206 R HN 0.447 nan 8.270 nan 0.000 0.547 207 Q N 1.076 120.968 119.800 0.154 0.000 2.299 207 Q HA 0.218 4.558 4.340 -0.000 0.000 0.246 207 Q C -0.978 175.171 176.000 0.247 0.000 0.935 207 Q CA -0.231 55.657 55.803 0.142 0.000 0.887 207 Q CB 0.902 29.671 28.738 0.052 0.000 1.223 207 Q HN 0.919 nan 8.270 nan 0.000 0.439 208 H N -1.704 117.325 119.070 -0.069 0.000 3.253 208 H HA 0.109 4.665 4.556 -0.000 0.000 0.359 208 H C -3.054 172.167 175.328 -0.178 0.000 1.524 208 H CA -1.421 54.555 56.048 -0.121 0.000 1.703 208 H CB -0.410 29.302 29.762 -0.083 0.000 2.608 208 H HN 0.417 nan 8.280 nan 0.000 0.416 209 P HA -0.002 nan 4.420 nan 0.000 0.266 209 P C 0.942 178.009 177.300 -0.388 0.000 1.186 209 P CA 0.792 63.458 63.100 -0.723 0.000 0.767 209 P CB 1.053 31.865 31.700 -1.480 0.000 0.820 210 G N 2.781 111.472 108.800 -0.181 0.000 2.394 210 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.214 210 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.214 210 G C 0.717 175.617 174.900 -0.000 0.000 1.176 210 G CA 0.564 45.618 45.100 -0.076 0.000 0.786 210 G HN 0.476 nan 8.290 nan 0.000 0.533 211 K N 0.054 120.486 120.400 0.055 0.000 2.502 211 K HA 0.388 4.708 4.320 -0.000 0.000 0.256 211 K C -2.373 174.261 176.600 0.056 0.000 1.053 211 K CA -1.700 54.628 56.287 0.068 0.000 1.002 211 K CB 0.795 33.355 32.500 0.100 0.000 1.384 211 K HN -0.024 nan 8.250 nan 0.000 0.537 212 P HA 0.154 nan 4.420 nan 0.000 0.276 212 P C -0.744 176.633 177.300 0.129 0.000 1.244 212 P CA -0.238 62.898 63.100 0.059 0.000 0.801 212 P CB 0.812 32.542 31.700 0.049 0.000 1.006 213 K N -0.311 120.166 120.400 0.128 0.000 2.418 213 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 213 K C 0.456 177.154 176.600 0.162 0.000 1.035 213 K CA 0.365 56.796 56.287 0.240 0.000 1.003 213 K CB 0.042 32.669 32.500 0.212 0.000 0.793 213 K HN 0.290 nan 8.250 nan 0.000 0.494 214 S N 1.959 117.719 115.700 0.100 0.000 2.405 214 S HA 0.152 4.622 4.470 -0.000 0.000 0.291 214 S C -0.242 174.392 174.600 0.057 0.000 1.137 214 S CA -0.489 57.753 58.200 0.070 0.000 1.061 214 S CB 0.082 63.312 63.200 0.050 0.000 1.001 214 S HN 0.115 nan 8.310 nan 0.000 0.507 215 I N 2.785 123.383 120.570 0.046 0.000 2.566 215 I HA 0.391 4.561 4.170 -0.000 0.000 0.303 215 I C 0.518 176.643 176.117 0.014 0.000 0.983 215 I CA -0.137 61.177 61.300 0.024 0.000 1.235 215 I CB 1.709 39.710 38.000 0.002 0.000 1.386 215 I HN 0.505 nan 8.210 nan 0.000 0.494 216 S N 4.793 120.497 115.700 0.006 0.000 2.585 216 S HA 0.207 4.677 4.470 -0.000 0.000 0.273 216 S C 1.373 175.972 174.600 -0.001 0.000 1.339 216 S CA -0.241 57.961 58.200 0.004 0.000 1.028 216 S CB 0.599 63.800 63.200 0.001 0.000 0.906 216 S HN 0.656 nan 8.310 nan 0.000 0.528 217 R N 2.162 122.663 120.500 0.001 0.000 2.120 217 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 217 R C 1.305 177.601 176.300 -0.006 0.000 1.123 217 R CA 1.297 57.396 56.100 -0.001 0.000 0.975 217 R CB -0.824 29.477 30.300 0.002 0.000 0.866 217 R HN 0.689 nan 8.270 nan 0.000 0.446 218 N N 0.818 119.514 118.700 -0.006 0.000 2.459 218 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 218 N C 0.462 175.963 175.510 -0.015 0.000 1.046 218 N CA 0.480 53.524 53.050 -0.009 0.000 0.904 218 N CB -0.200 38.283 38.487 -0.007 0.000 0.964 218 N HN 0.063 nan 8.380 nan 0.000 0.444 219 A N 3.482 126.291 122.820 -0.017 0.000 2.584 219 A HA 0.074 4.394 4.320 -0.000 0.000 0.239 219 A C -1.742 175.822 177.584 -0.033 0.000 1.043 219 A CA -0.576 51.444 52.037 -0.027 0.000 0.756 219 A CB -0.277 18.704 19.000 -0.031 0.000 0.963 219 A HN 0.110 nan 8.150 nan 0.000 0.511 220 P HA 0.228 nan 4.420 nan 0.000 0.274 220 P C -2.808 174.460 177.300 -0.053 0.000 1.246 220 P CA -1.579 61.496 63.100 -0.041 0.000 0.795 220 P CB -0.008 31.668 31.700 -0.039 0.000 1.006 221 P HA 0.066 nan 4.420 nan 0.000 0.271 221 P C 0.778 178.034 177.300 -0.072 0.000 1.233 221 P CA 0.880 63.944 63.100 -0.060 0.000 0.764 221 P CB 0.061 31.729 31.700 -0.053 0.000 0.825 222 G N 3.886 112.630 108.800 -0.093 0.000 2.428 222 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.199 222 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.199 222 G C 1.118 175.924 174.900 -0.156 0.000 1.005 222 G CA 0.033 45.066 45.100 -0.112 0.000 0.671 222 G HN 0.566 nan 8.290 nan 0.000 0.485 223 R N 0.866 121.286 120.500 -0.134 0.000 2.250 223 R HA 0.257 4.597 4.340 -0.000 0.000 0.194 223 R C 1.160 177.365 176.300 -0.157 0.000 0.927 223 R CA 0.451 56.459 56.100 -0.153 0.000 1.052 223 R CB 0.035 30.274 30.300 -0.101 0.000 1.055 223 R HN 0.142 nan 8.270 nan 0.000 0.537 224 K N 2.542 122.873 120.400 -0.115 0.000 2.054 224 K HA 0.067 4.386 4.320 -0.000 0.000 0.242 224 K C -0.642 175.896 176.600 -0.103 0.000 1.157 224 K CA -0.092 56.142 56.287 -0.088 0.000 1.079 224 K CB -0.031 32.436 32.500 -0.055 0.000 1.331 224 K HN 0.085 nan 8.250 nan 0.000 0.317 225 V N -0.407 119.418 119.914 -0.149 0.000 3.158 225 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 225 V C 0.623 176.668 176.094 -0.081 0.000 1.181 225 V CA -0.018 62.194 62.300 -0.147 0.000 1.054 225 V CB 1.017 32.648 31.823 -0.320 0.000 1.085 225 V HN 0.777 nan 8.190 nan 0.000 0.446 226 G N 1.148 109.957 108.800 0.016 0.000 2.543 226 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.286 226 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.286 226 G C -0.455 174.514 174.900 0.116 0.000 1.153 226 G CA 0.529 45.726 45.100 0.161 0.000 0.968 226 G HN 1.117 nan 8.290 nan 0.000 0.544 227 D N 1.889 122.362 120.400 0.122 0.000 2.411 227 D HA 0.478 5.118 4.640 -0.000 0.000 0.225 227 D C 0.628 176.962 176.300 0.056 0.000 1.156 227 D CA -0.044 54.005 54.000 0.082 0.000 0.874 227 D CB 0.427 41.276 40.800 0.082 0.000 1.034 227 D HN 0.496 nan 8.370 nan 0.000 0.502 228 I N 1.411 122.005 120.570 0.041 0.000 2.533 228 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 228 I C 1.253 177.386 176.117 0.025 0.000 1.109 228 I CA -0.357 60.958 61.300 0.026 0.000 1.412 228 I CB 0.644 38.656 38.000 0.019 0.000 1.396 228 I HN 0.415 nan 8.210 nan 0.000 0.543 229 A N 4.579 127.412 122.820 0.021 0.000 2.624 229 A HA -0.210 4.110 4.320 -0.000 0.000 0.302 229 A C 0.900 178.498 177.584 0.023 0.000 1.504 229 A CA 0.853 52.902 52.037 0.019 0.000 0.804 229 A CB -2.093 16.916 19.000 0.015 0.000 1.020 229 A HN 0.925 nan 8.150 nan 0.000 0.444 230 S N -1.051 114.666 115.700 0.028 0.000 2.552 230 S HA 0.301 4.771 4.470 -0.000 0.000 0.289 230 S C 0.740 175.355 174.600 0.025 0.000 1.304 230 S CA 0.362 58.579 58.200 0.029 0.000 1.063 230 S CB 0.897 64.118 63.200 0.035 0.000 0.848 230 S HN 0.518 nan 8.310 nan 0.000 0.499 231 K N 1.968 122.382 120.400 0.023 0.000 2.444 231 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 231 K C 0.647 177.258 176.600 0.019 0.000 1.024 231 K CA 0.190 56.488 56.287 0.019 0.000 1.077 231 K CB -0.133 32.378 32.500 0.018 0.000 0.833 231 K HN 0.880 nan 8.250 nan 0.000 0.517 232 R N -1.454 119.059 120.500 0.022 0.000 3.247 232 R HA 0.108 4.448 4.340 -0.000 0.000 0.284 232 R C -1.349 174.965 176.300 0.025 0.000 0.957 232 R CA -0.793 55.320 56.100 0.022 0.000 0.824 232 R CB 0.209 30.520 30.300 0.019 0.000 1.367 232 R HN 0.004 nan 8.270 nan 0.000 0.529 233 T N -2.417 112.151 114.554 0.024 0.000 2.778 233 T HA 0.824 5.174 4.350 -0.000 0.000 0.293 233 T C 0.641 175.354 174.700 0.022 0.000 1.144 233 T CA -0.148 61.968 62.100 0.026 0.000 1.010 233 T CB 1.266 70.151 68.868 0.028 0.000 1.325 233 T HN 1.914 nan 8.240 nan 0.000 0.515 234 G N 0.707 109.521 108.800 0.022 0.000 2.642 234 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.231 234 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.231 234 G C 0.041 174.953 174.900 0.019 0.000 1.338 234 G CA 0.143 45.255 45.100 0.019 0.000 0.883 234 G HN 0.956 nan 8.290 nan 0.000 0.570 235 R N -0.282 120.228 120.500 0.017 0.000 2.556 235 R HA 0.364 4.704 4.340 -0.000 0.000 0.276 235 R C 1.104 177.413 176.300 0.014 0.000 0.931 235 R CA 0.407 56.517 56.100 0.016 0.000 1.061 235 R CB 1.228 31.538 30.300 0.016 0.000 1.432 235 R HN 0.919 nan 8.270 nan 0.000 0.547 236 G N 0.280 109.087 108.800 0.013 0.000 2.417 236 G HA2 0.621 4.581 3.960 -0.000 0.000 0.334 236 G HA3 0.621 4.581 3.960 -0.000 0.000 0.334 236 G C -0.224 174.682 174.900 0.011 0.000 1.150 236 G CA 0.028 45.134 45.100 0.011 0.000 0.923 236 G HN 0.253 nan 8.290 nan 0.000 0.485 237 G N 0.000 108.806 108.800 0.010 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 45.106 45.100 0.009 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925