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 1vqo_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 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.114 120.607 120.500 -0.012 0.000 2.787 2 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 2 R C -0.001 176.288 176.300 -0.018 0.000 0.993 2 R CA -0.956 55.139 56.100 -0.010 0.000 0.993 2 R CB 1.403 31.703 30.300 0.001 0.000 1.155 2 R HN 0.394 nan 8.270 nan 0.000 0.486 3 R N 2.297 122.785 120.500 -0.020 0.000 2.623 3 R HA 0.101 4.441 4.340 -0.000 0.000 0.271 3 R C 0.694 176.979 176.300 -0.025 0.000 1.043 3 R CA -0.028 56.053 56.100 -0.032 0.000 1.083 3 R CB -0.132 30.147 30.300 -0.034 0.000 0.974 3 R HN 0.609 nan 8.270 nan 0.000 0.436 4 I N -1.046 119.499 120.570 -0.041 0.000 3.079 4 I HA -0.014 4.156 4.170 -0.000 0.000 0.295 4 I C 1.646 177.757 176.117 -0.010 0.000 1.094 4 I CA -0.554 60.737 61.300 -0.015 0.000 1.295 4 I CB 0.576 38.547 38.000 -0.049 0.000 1.443 4 I HN 0.613 nan 8.210 nan 0.000 0.607 5 Q N 2.422 122.242 119.800 0.032 0.000 2.112 5 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 5 Q C 1.925 177.885 176.000 -0.066 0.000 0.987 5 Q CA 2.432 58.257 55.803 0.036 0.000 0.858 5 Q CB -0.522 28.274 28.738 0.098 0.000 0.905 5 Q HN 1.051 nan 8.270 nan 0.000 0.420 6 G N 0.022 108.791 108.800 -0.053 0.000 2.462 6 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G C 1.136 175.945 174.900 -0.151 0.000 1.121 6 G CA 0.877 45.920 45.100 -0.095 0.000 0.758 6 G HN 0.460 nan 8.290 nan 0.000 0.559 7 Q N -0.809 118.908 119.800 -0.137 0.000 2.302 7 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 7 Q C 2.782 178.666 176.000 -0.193 0.000 0.936 7 Q CA 0.234 55.955 55.803 -0.138 0.000 0.886 7 Q CB 0.083 28.765 28.738 -0.093 0.000 0.986 7 Q HN 0.200 nan 8.270 nan 0.000 0.487 8 R N 0.805 121.163 120.500 -0.237 0.000 2.092 8 R HA -0.028 4.311 4.340 -0.000 0.000 0.231 8 R C 2.036 177.918 176.300 -0.697 0.000 1.119 8 R CA 1.158 57.078 56.100 -0.301 0.000 0.970 8 R CB -0.175 30.052 30.300 -0.121 0.000 0.864 8 R HN 0.150 nan 8.270 nan 0.000 0.440 9 R N -0.856 119.019 120.500 -1.042 0.000 2.115 9 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 9 R C 2.287 178.307 176.300 -0.467 0.000 1.133 9 R CA 1.719 57.154 56.100 -1.109 0.000 0.935 9 R CB -1.016 28.943 30.300 -0.567 0.000 0.853 9 R HN 0.420 nan 8.270 nan 0.000 0.433 10 G N 1.016 109.644 108.800 -0.285 0.000 2.507 10 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 10 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 10 G C 1.293 176.132 174.900 -0.103 0.000 1.119 10 G CA 0.825 45.836 45.100 -0.148 0.000 0.751 10 G HN 0.341 nan 8.290 nan 0.000 0.574 11 R N 0.022 120.454 120.500 -0.114 0.000 2.285 11 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 11 R C 1.886 178.186 176.300 -0.001 0.000 1.068 11 R CA 0.430 56.503 56.100 -0.044 0.000 1.004 11 R CB -0.233 30.052 30.300 -0.026 0.000 0.873 11 R HN 0.389 nan 8.270 nan 0.000 0.467 12 G N 2.025 110.829 108.800 0.007 0.000 2.249 12 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 12 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 12 G C 0.296 175.261 174.900 0.109 0.000 1.036 12 G CA 0.611 45.751 45.100 0.066 0.000 0.824 12 G HN 0.476 nan 8.290 nan 0.000 0.504 13 T N -2.815 111.844 114.554 0.175 0.000 2.813 13 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 13 T C 1.629 176.412 174.700 0.139 0.000 1.036 13 T CA 0.707 62.898 62.100 0.151 0.000 1.044 13 T CB 1.649 70.623 68.868 0.177 0.000 0.993 13 T HN 0.757 nan 8.240 nan 0.000 0.535 14 S N 0.771 116.506 115.700 0.058 0.000 2.372 14 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 14 S C 2.100 176.685 174.600 -0.026 0.000 1.044 14 S CA 2.292 60.500 58.200 0.014 0.000 1.050 14 S CB -1.450 61.741 63.200 -0.015 0.000 0.901 14 S HN 0.866 nan 8.310 nan 0.000 0.447 15 T N 0.594 115.087 114.554 -0.101 0.000 2.760 15 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 15 T C 1.011 175.443 174.700 -0.446 0.000 1.047 15 T CA 1.740 63.642 62.100 -0.329 0.000 1.139 15 T CB -0.414 68.123 68.868 -0.551 0.000 0.855 15 T HN 0.563 nan 8.240 nan 0.000 0.471 16 F N 0.025 119.984 119.950 0.015 0.000 2.695 16 F HA 0.352 4.879 4.527 -0.000 0.000 0.303 16 F C 1.318 177.130 175.800 0.019 0.000 1.091 16 F CA -0.556 57.456 58.000 0.020 0.000 1.300 16 F CB 0.169 39.179 39.000 0.017 0.000 1.071 16 F HN -0.230 nan 8.300 nan 0.000 0.578 17 R N 0.913 121.496 120.500 0.139 0.000 2.560 17 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 17 R C 0.119 176.447 176.300 0.047 0.000 1.074 17 R CA -0.345 55.808 56.100 0.088 0.000 1.140 17 R CB 0.747 31.081 30.300 0.056 0.000 1.073 17 R HN 0.100 nan 8.270 nan 0.000 0.527 18 A N 3.057 125.897 122.820 0.032 0.000 2.340 18 A HA 0.309 4.629 4.320 -0.000 0.000 0.268 18 A C -1.926 175.561 177.584 -0.162 0.000 1.100 18 A CA -1.434 50.591 52.037 -0.019 0.000 0.803 18 A CB 0.223 19.267 19.000 0.073 0.000 1.043 18 A HN 0.560 nan 8.150 nan 0.000 0.488 19 P HA 0.075 nan 4.420 nan 0.000 0.232 19 P C 0.480 177.323 177.300 -0.761 0.000 1.738 19 P CA 0.099 62.977 63.100 -0.369 0.000 0.948 19 P CB -0.090 31.416 31.700 -0.323 0.000 1.943 20 S N 1.106 116.484 115.700 -0.538 0.000 2.407 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 20 S C 1.748 176.214 174.600 -0.223 0.000 1.036 20 S CA 1.488 59.431 58.200 -0.429 0.000 1.013 20 S CB -1.023 62.123 63.200 -0.091 0.000 0.820 20 S HN 0.634 nan 8.310 nan 0.000 0.476 21 H N 0.540 119.503 119.070 -0.177 0.000 2.561 21 H HA 0.162 4.718 4.556 -0.000 0.000 0.278 21 H C 1.405 176.696 175.328 -0.062 0.000 1.014 21 H CA 0.705 56.703 56.048 -0.084 0.000 1.211 21 H CB -0.242 29.482 29.762 -0.064 0.000 1.365 21 H HN 0.358 nan 8.280 nan 0.000 0.594 22 R N -0.362 119.780 120.500 -0.596 0.000 2.437 22 R HA 0.178 4.518 4.340 -0.000 0.000 0.257 22 R C -0.189 176.095 176.300 -0.027 0.000 0.927 22 R CA -0.272 55.616 56.100 -0.354 0.000 1.078 22 R CB 0.601 30.632 30.300 -0.449 0.000 1.161 22 R HN 0.281 nan 8.270 nan 0.000 0.529 23 Y N 1.105 121.339 120.300 -0.111 0.000 2.326 23 Y HA 0.039 4.589 4.550 -0.000 0.000 0.333 23 Y C 1.533 177.406 175.900 -0.044 0.000 1.240 23 Y CA -0.476 57.585 58.100 -0.065 0.000 1.365 23 Y CB 1.215 39.646 38.460 -0.049 0.000 1.289 23 Y HN -0.152 nan 8.280 nan 0.000 0.548 24 K N 1.953 122.420 120.400 0.112 0.000 2.019 24 K HA 0.263 4.583 4.320 -0.000 0.000 0.209 24 K C -0.069 176.551 176.600 0.033 0.000 1.032 24 K CA 0.819 57.134 56.287 0.047 0.000 0.947 24 K CB 0.069 32.574 32.500 0.009 0.000 0.757 24 K HN 0.657 nan 8.250 nan 0.000 0.444 25 A N 1.563 124.383 122.820 0.000 0.000 2.599 25 A HA 0.240 4.560 4.320 -0.000 0.000 0.290 25 A C -1.986 175.578 177.584 -0.035 0.000 1.101 25 A CA -0.820 51.214 52.037 -0.005 0.000 0.674 25 A CB 1.207 20.205 19.000 -0.002 0.000 1.277 25 A HN 0.384 nan 8.150 nan 0.000 0.419 26 D N 1.499 121.880 120.400 -0.032 0.000 2.485 26 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 26 D C -0.164 176.095 176.300 -0.068 0.000 1.112 26 D CA -0.318 53.649 54.000 -0.056 0.000 0.911 26 D CB 0.122 40.895 40.800 -0.044 0.000 1.019 26 D HN 0.482 nan 8.370 nan 0.000 0.516 27 L N 1.619 122.793 121.223 -0.081 0.000 5.201 27 L HA -0.040 4.300 4.340 -0.000 0.000 0.263 27 L C 0.647 177.430 176.870 -0.145 0.000 1.614 27 L CA 0.656 55.444 54.840 -0.086 0.000 0.952 27 L CB -1.197 40.810 42.059 -0.086 0.000 1.426 27 L HN 0.227 nan 8.230 nan 0.000 0.409 28 E N 0.159 120.282 120.200 -0.128 0.000 2.266 28 E HA 0.238 4.588 4.350 -0.000 0.000 0.277 28 E C -0.057 176.466 176.600 -0.130 0.000 1.018 28 E CA -0.911 55.379 56.400 -0.182 0.000 0.840 28 E CB 0.996 30.629 29.700 -0.111 0.000 1.082 28 E HN 0.285 nan 8.360 nan 0.000 0.395 29 H N 1.995 121.050 119.070 -0.024 0.000 2.998 29 H HA 0.016 4.572 4.556 -0.000 0.000 0.353 29 H C 0.559 175.852 175.328 -0.058 0.000 1.099 29 H CA 0.633 56.666 56.048 -0.024 0.000 1.393 29 H CB 0.350 30.102 29.762 -0.017 0.000 1.343 29 H HN 0.266 nan 8.280 nan 0.000 0.609 30 R N 1.437 121.964 120.500 0.044 0.000 2.679 30 R HA 0.134 4.474 4.340 -0.000 0.000 0.269 30 R C 0.111 176.375 176.300 -0.061 0.000 1.076 30 R CA -0.204 55.836 56.100 -0.101 0.000 1.160 30 R CB 0.609 30.723 30.300 -0.310 0.000 1.054 30 R HN 0.496 nan 8.270 nan 0.000 0.507 31 K N 1.267 121.617 120.400 -0.083 0.000 2.265 31 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 31 K C -1.041 175.517 176.600 -0.070 0.000 0.994 31 K CA -0.456 55.798 56.287 -0.055 0.000 0.860 31 K CB 1.890 34.365 32.500 -0.042 0.000 1.099 31 K HN 0.173 nan 8.250 nan 0.000 0.448 32 V N 3.322 123.204 119.914 -0.054 0.000 2.555 32 V HA 0.084 4.204 4.120 -0.000 0.000 0.302 32 V C 0.652 176.728 176.094 -0.030 0.000 1.038 32 V CA -0.679 61.592 62.300 -0.048 0.000 0.887 32 V CB 1.674 33.472 31.823 -0.042 0.000 0.991 32 V HN 0.740 nan 8.190 nan 0.000 0.434 33 E N 1.754 121.939 120.200 -0.025 0.000 2.012 33 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 33 E C 0.525 177.117 176.600 -0.013 0.000 1.007 33 E CA 1.636 58.026 56.400 -0.017 0.000 0.816 33 E CB 0.118 29.810 29.700 -0.013 0.000 0.762 33 E HN 0.768 nan 8.360 nan 0.000 0.451 34 D N -4.546 115.848 120.400 -0.011 0.000 2.993 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.284 34 D C 0.269 176.567 176.300 -0.003 0.000 1.172 34 D CA 0.518 54.514 54.000 -0.007 0.000 0.729 34 D CB 0.750 41.547 40.800 -0.005 0.000 1.270 34 D HN 0.257 nan 8.370 nan 0.000 0.436 35 G N 1.732 110.532 108.800 -0.000 0.000 2.345 35 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 35 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 35 G C 0.569 175.473 174.900 0.007 0.000 1.058 35 G CA 0.982 46.084 45.100 0.004 0.000 0.632 35 G HN 1.368 nan 8.290 nan 0.000 0.508 36 D N -1.732 118.672 120.400 0.007 0.000 2.981 36 D HA -0.200 4.440 4.640 -0.000 0.000 0.203 36 D C 1.265 177.581 176.300 0.026 0.000 1.049 36 D CA 2.228 56.236 54.000 0.014 0.000 1.003 36 D CB -1.803 39.005 40.800 0.013 0.000 1.085 36 D HN 1.799 nan 8.370 nan 0.000 0.432 37 V N -0.994 118.934 119.914 0.022 0.000 3.264 37 V HA 0.248 4.368 4.120 -0.000 0.000 0.343 37 V C 0.586 176.709 176.094 0.048 0.000 1.235 37 V CA -0.004 62.314 62.300 0.030 0.000 1.439 37 V CB -0.847 30.988 31.823 0.021 0.000 1.119 37 V HN 0.288 nan 8.190 nan 0.000 0.423 38 I N 1.881 122.493 120.570 0.070 0.000 2.439 38 I HA 0.846 5.016 4.170 -0.000 0.000 0.285 38 I C 0.082 176.321 176.117 0.204 0.000 1.021 38 I CA -0.542 60.837 61.300 0.132 0.000 1.091 38 I CB 1.280 39.332 38.000 0.086 0.000 1.242 38 I HN 0.440 nan 8.210 nan 0.000 0.439 39 A N 4.393 127.346 122.820 0.221 0.000 2.515 39 A HA 0.968 5.288 4.320 -0.000 0.000 0.298 39 A C -0.389 177.200 177.584 0.008 0.000 1.059 39 A CA -0.447 51.660 52.037 0.118 0.000 0.698 39 A CB 2.077 21.102 19.000 0.041 0.000 1.289 39 A HN 0.785 nan 8.150 nan 0.000 0.404 40 G N -0.428 108.183 108.800 -0.316 0.000 2.680 40 G HA2 0.651 4.611 3.960 -0.000 0.000 0.290 40 G HA3 0.651 4.611 3.960 -0.000 0.000 0.290 40 G C -1.031 173.645 174.900 -0.372 0.000 1.355 40 G CA -0.486 44.262 45.100 -0.587 0.000 0.903 40 G HN 0.758 nan 8.290 nan 0.000 0.474 41 T N 0.587 114.966 114.554 -0.292 0.000 2.792 41 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 41 T C 0.109 174.711 174.700 -0.164 0.000 0.990 41 T CA -0.318 61.675 62.100 -0.177 0.000 0.960 41 T CB 1.691 70.495 68.868 -0.106 0.000 0.939 41 T HN 0.385 nan 8.240 nan 0.000 0.439 42 V N 4.732 124.569 119.914 -0.128 0.000 2.420 42 V HA -0.008 4.112 4.120 -0.000 0.000 0.274 42 V C 1.360 177.416 176.094 -0.064 0.000 1.003 42 V CA 0.370 62.615 62.300 -0.092 0.000 1.092 42 V CB 0.168 31.952 31.823 -0.065 0.000 1.002 42 V HN 0.856 nan 8.190 nan 0.000 0.473 43 V N 3.307 123.187 119.914 -0.056 0.000 3.052 43 V HA 0.148 4.268 4.120 -0.000 0.000 0.254 43 V C 0.493 176.575 176.094 -0.021 0.000 1.100 43 V CA 1.177 63.456 62.300 -0.035 0.000 1.112 43 V CB -0.034 31.772 31.823 -0.028 0.000 0.738 43 V HN 1.028 nan 8.190 nan 0.000 0.469 44 D N -1.901 118.487 120.400 -0.019 0.000 2.742 44 D HA 0.301 4.941 4.640 -0.000 0.000 0.262 44 D C -1.877 174.419 176.300 -0.006 0.000 1.240 44 D CA -0.454 53.541 54.000 -0.009 0.000 0.752 44 D CB 1.430 42.228 40.800 -0.003 0.000 1.290 44 D HN -0.182 nan 8.370 nan 0.000 0.420 45 I N 2.066 122.636 120.570 -0.000 0.000 2.406 45 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 45 I C 0.155 176.282 176.117 0.016 0.000 0.999 45 I CA -0.436 60.866 61.300 0.004 0.000 1.124 45 I CB 1.215 39.217 38.000 0.004 0.000 1.289 45 I HN 0.382 nan 8.210 nan 0.000 0.441 46 E N 3.206 123.417 120.200 0.019 0.000 2.378 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.265 46 E C -1.200 175.436 176.600 0.059 0.000 0.932 46 E CA -0.937 55.487 56.400 0.040 0.000 0.795 46 E CB 2.339 32.057 29.700 0.029 0.000 1.296 46 E HN 0.497 nan 8.360 nan 0.000 0.438 47 H N 0.695 119.757 119.070 -0.013 0.000 2.527 47 H HA 0.132 4.688 4.556 -0.000 0.000 0.321 47 H C -1.127 174.187 175.328 -0.022 0.000 1.087 47 H CA -0.395 55.642 56.048 -0.017 0.000 1.337 47 H CB 0.872 30.625 29.762 -0.014 0.000 1.440 47 H HN 0.242 nan 8.280 nan 0.000 0.490 48 D N 5.966 126.045 120.400 -0.535 0.000 2.396 48 D HA 0.163 4.803 4.640 -0.000 0.000 0.225 48 D C -1.840 174.123 176.300 -0.561 0.000 1.121 48 D CA -2.574 51.184 54.000 -0.404 0.000 0.853 48 D CB 1.589 42.220 40.800 -0.280 0.000 1.043 48 D HN 0.420 nan 8.370 nan 0.000 0.500 49 P HA -0.119 nan 4.420 nan 0.000 0.217 49 P C 0.800 178.011 177.300 -0.148 0.000 1.148 49 P CA 1.187 64.242 63.100 -0.075 0.000 0.828 49 P CB 0.284 32.068 31.700 0.139 0.000 0.783 50 A N -0.951 121.589 122.820 -0.466 0.000 2.169 50 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 50 A C 1.838 179.206 177.584 -0.360 0.000 1.153 50 A CA 0.843 52.437 52.037 -0.738 0.000 0.756 50 A CB -0.456 17.680 19.000 -1.440 0.000 0.813 50 A HN 0.138 nan 8.150 nan 0.000 0.471 51 R N -1.718 118.615 120.500 -0.280 0.000 2.541 51 R HA 0.212 4.552 4.340 -0.000 0.000 0.332 51 R C 0.080 176.299 176.300 -0.135 0.000 0.951 51 R CA 0.520 56.511 56.100 -0.181 0.000 1.136 51 R CB 0.406 30.602 30.300 -0.174 0.000 1.449 51 R HN 0.239 nan 8.270 nan 0.000 0.531 52 S N 0.500 116.097 115.700 -0.172 0.000 3.614 52 S HA -0.201 4.269 4.470 -0.000 0.000 0.360 52 S C -0.251 174.312 174.600 -0.062 0.000 1.023 52 S CA 0.778 58.943 58.200 -0.059 0.000 1.114 52 S CB -1.096 62.129 63.200 0.041 0.000 0.907 52 S HN 0.640 nan 8.310 nan 0.000 0.470 53 A N 0.591 123.314 122.820 -0.161 0.000 2.594 53 A HA 0.893 5.213 4.320 -0.000 0.000 0.291 53 A C -2.962 174.556 177.584 -0.109 0.000 1.105 53 A CA -1.642 50.344 52.037 -0.084 0.000 0.694 53 A CB 1.466 20.423 19.000 -0.072 0.000 1.291 53 A HN 0.137 nan 8.150 nan 0.000 0.410 54 P HA 0.508 nan 4.420 nan 0.000 0.277 54 P C -0.838 176.437 177.300 -0.043 0.000 1.240 54 P CA -0.156 62.928 63.100 -0.027 0.000 0.798 54 P CB 1.508 33.211 31.700 0.006 0.000 0.979 55 V N 1.292 121.185 119.914 -0.035 0.000 2.876 55 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 55 V C -0.193 175.894 176.094 -0.012 0.000 1.085 55 V CA -0.898 61.384 62.300 -0.031 0.000 0.945 55 V CB 2.076 33.870 31.823 -0.048 0.000 1.017 55 V HN 0.760 nan 8.190 nan 0.000 0.428 56 A N 3.172 125.989 122.820 -0.005 0.000 2.271 56 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 56 A C 0.102 177.687 177.584 0.002 0.000 1.245 56 A CA -0.216 51.819 52.037 -0.004 0.000 0.857 56 A CB 0.985 19.981 19.000 -0.008 0.000 1.175 56 A HN 1.349 nan 8.150 nan 0.000 0.512 57 A N 2.760 125.579 122.820 -0.002 0.000 2.354 57 A HA 0.568 4.888 4.320 -0.000 0.000 0.281 57 A C -0.144 177.429 177.584 -0.018 0.000 1.174 57 A CA -0.147 51.893 52.037 0.005 0.000 0.828 57 A CB -0.061 18.943 19.000 0.006 0.000 1.099 57 A HN 0.971 nan 8.150 nan 0.000 0.516 58 V N 2.930 122.836 119.914 -0.012 0.000 2.628 58 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 58 V C 0.017 176.056 176.094 -0.091 0.000 1.045 58 V CA -0.642 61.587 62.300 -0.119 0.000 0.905 58 V CB 1.905 33.570 31.823 -0.263 0.000 0.997 58 V HN 0.936 nan 8.190 nan 0.000 0.436 59 E N 2.874 122.972 120.200 -0.171 0.000 2.141 59 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 59 E C -1.364 175.149 176.600 -0.146 0.000 0.883 59 E CA -0.329 56.034 56.400 -0.062 0.000 0.744 59 E CB 1.363 31.044 29.700 -0.031 0.000 1.150 59 E HN 0.485 nan 8.360 nan 0.000 0.420 60 F N 1.230 121.184 119.950 0.006 0.000 2.380 60 F HA 0.102 4.629 4.527 -0.000 0.000 0.325 60 F C 1.913 177.715 175.800 0.005 0.000 1.136 60 F CA -0.141 57.862 58.000 0.006 0.000 1.171 60 F CB 0.647 39.651 39.000 0.007 0.000 1.230 60 F HN 0.506 nan 8.300 nan 0.000 0.554 61 E N 0.547 120.862 120.200 0.192 0.000 2.065 61 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 61 E C 1.419 178.077 176.600 0.096 0.000 1.016 61 E CA 1.734 58.198 56.400 0.107 0.000 0.818 61 E CB -0.274 29.480 29.700 0.091 0.000 0.749 61 E HN 0.650 nan 8.360 nan 0.000 0.453 62 D N -0.450 120.015 120.400 0.109 0.000 2.390 62 D HA -0.057 4.583 4.640 -0.000 0.000 0.235 62 D C 1.064 177.403 176.300 0.065 0.000 1.040 62 D CA 0.932 54.972 54.000 0.067 0.000 0.923 62 D CB -0.067 40.758 40.800 0.041 0.000 0.886 62 D HN 0.344 nan 8.370 nan 0.000 0.532 63 G N 0.409 109.262 108.800 0.089 0.000 2.136 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 63 G C -0.578 174.373 174.900 0.086 0.000 0.989 63 G CA -0.066 45.078 45.100 0.075 0.000 0.682 63 G HN 0.413 nan 8.290 nan 0.000 0.522 64 D N 0.065 120.543 120.400 0.130 0.000 2.317 64 D HA 0.443 5.083 4.640 -0.000 0.000 0.234 64 D C 0.479 176.903 176.300 0.206 0.000 1.112 64 D CA -0.353 53.719 54.000 0.120 0.000 0.840 64 D CB 1.384 42.208 40.800 0.039 0.000 1.078 64 D HN 0.232 nan 8.370 nan 0.000 0.486 65 R N 2.833 123.412 120.500 0.131 0.000 2.207 65 R HA 0.383 4.723 4.340 -0.000 0.000 0.334 65 R C -0.818 175.552 176.300 0.117 0.000 1.013 65 R CA -0.248 55.927 56.100 0.125 0.000 0.858 65 R CB 0.320 30.662 30.300 0.070 0.000 1.094 65 R HN 0.348 nan 8.270 nan 0.000 0.457 66 R N 3.577 124.173 120.500 0.161 0.000 2.668 66 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 66 R C -0.833 175.537 176.300 0.117 0.000 1.019 66 R CA -0.885 55.289 56.100 0.123 0.000 0.894 66 R CB 1.781 32.153 30.300 0.120 0.000 1.228 66 R HN 0.388 nan 8.270 nan 0.000 0.460 67 L N 2.922 124.185 121.223 0.067 0.000 2.397 67 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 67 L C 0.021 176.922 176.870 0.052 0.000 1.148 67 L CA -0.228 54.639 54.840 0.045 0.000 0.825 67 L CB 0.788 42.856 42.059 0.015 0.000 1.117 67 L HN 0.511 nan 8.230 nan 0.000 0.456 68 I N 2.687 123.285 120.570 0.047 0.000 2.785 68 I HA 0.243 4.413 4.170 -0.000 0.000 0.302 68 I C -0.830 175.298 176.117 0.017 0.000 1.069 68 I CA -1.073 60.259 61.300 0.054 0.000 1.045 68 I CB 2.271 40.335 38.000 0.106 0.000 1.236 68 I HN 0.352 nan 8.210 nan 0.000 0.429 69 L N 6.970 128.196 121.223 0.005 0.000 2.515 69 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 69 L C 0.004 176.883 176.870 0.014 0.000 1.131 69 L CA 0.057 54.890 54.840 -0.012 0.000 0.905 69 L CB -0.289 41.748 42.059 -0.035 0.000 1.246 69 L HN 0.567 nan 8.230 nan 0.000 0.463 70 A N 7.488 130.311 122.820 0.004 0.000 2.363 70 A HA 0.700 5.020 4.320 -0.000 0.000 0.270 70 A C -2.330 175.260 177.584 0.009 0.000 1.121 70 A CA -1.043 50.999 52.037 0.010 0.000 0.800 70 A CB -0.220 18.780 19.000 0.001 0.000 1.052 70 A HN 0.688 nan 8.150 nan 0.000 0.493 71 P HA 0.263 nan 4.420 nan 0.000 0.293 71 P C -0.403 176.901 177.300 0.007 0.000 1.304 71 P CA -0.673 62.436 63.100 0.014 0.000 0.767 71 P CB 0.490 32.202 31.700 0.021 0.000 1.247 72 E N -0.290 119.913 120.200 0.006 0.000 2.313 72 E HA 0.367 4.717 4.350 -0.000 0.000 0.276 72 E C 0.484 177.085 176.600 0.001 0.000 1.031 72 E CA 0.133 56.535 56.400 0.002 0.000 0.857 72 E CB -0.432 29.269 29.700 0.001 0.000 1.040 72 E HN 0.693 nan 8.360 nan 0.000 0.408 73 G N 2.727 111.527 108.800 -0.001 0.000 2.195 73 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 73 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 73 G C -0.031 174.866 174.900 -0.005 0.000 0.990 73 G CA 0.000 45.099 45.100 -0.003 0.000 0.639 73 G HN 0.510 nan 8.290 nan 0.000 0.514 74 V N 1.127 121.039 119.914 -0.005 0.000 2.546 74 V HA 0.716 4.836 4.120 -0.000 0.000 0.284 74 V C 0.981 177.068 176.094 -0.011 0.000 1.050 74 V CA 0.613 62.908 62.300 -0.009 0.000 0.981 74 V CB 1.321 33.139 31.823 -0.008 0.000 0.990 74 V HN 0.923 nan 8.190 nan 0.000 0.474 75 G N 2.716 111.507 108.800 -0.015 0.000 2.680 75 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 75 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 75 G C -0.902 173.985 174.900 -0.021 0.000 1.355 75 G CA -0.758 44.333 45.100 -0.015 0.000 0.903 75 G HN 0.535 nan 8.290 nan 0.000 0.474 76 V N 0.699 120.601 119.914 -0.020 0.000 2.928 76 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 76 V C 1.869 177.948 176.094 -0.026 0.000 1.105 76 V CA 2.017 64.302 62.300 -0.024 0.000 1.223 76 V CB 0.555 32.367 31.823 -0.018 0.000 0.930 76 V HN 2.166 nan 8.190 nan 0.000 0.499 77 G N 3.246 112.027 108.800 -0.033 0.000 2.498 77 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.229 77 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.229 77 G C -0.018 174.858 174.900 -0.040 0.000 1.156 77 G CA 0.204 45.285 45.100 -0.033 0.000 0.680 77 G HN 0.773 nan 8.290 nan 0.000 0.512 78 D N 1.551 121.928 120.400 -0.038 0.000 2.474 78 D HA 0.412 5.051 4.640 -0.000 0.000 0.232 78 D C 0.531 176.796 176.300 -0.057 0.000 1.177 78 D CA 0.873 54.850 54.000 -0.040 0.000 0.876 78 D CB 0.526 41.306 40.800 -0.034 0.000 1.208 78 D HN 0.571 nan 8.370 nan 0.000 0.464 79 E N 1.222 121.390 120.200 -0.053 0.000 2.158 79 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 79 E C -1.087 175.475 176.600 -0.062 0.000 0.911 79 E CA -0.643 55.716 56.400 -0.069 0.000 0.767 79 E CB 0.710 30.380 29.700 -0.050 0.000 1.120 79 E HN 0.325 nan 8.360 nan 0.000 0.405 80 L N 3.011 124.178 121.223 -0.094 0.000 2.330 80 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 80 L C -0.074 176.786 176.870 -0.018 0.000 1.013 80 L CA -0.876 53.931 54.840 -0.056 0.000 0.816 80 L CB 1.845 43.863 42.059 -0.068 0.000 1.287 80 L HN 0.494 nan 8.230 nan 0.000 0.435 81 Q N 1.334 121.154 119.800 0.033 0.000 2.365 81 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 81 Q C -1.507 174.550 176.000 0.096 0.000 1.061 81 Q CA -0.771 55.074 55.803 0.069 0.000 0.816 81 Q CB 3.412 32.173 28.738 0.038 0.000 1.325 81 Q HN 0.349 nan 8.270 nan 0.000 0.446 82 V N 1.058 121.046 119.914 0.124 0.000 2.447 82 V HA 0.891 5.011 4.120 -0.000 0.000 0.292 82 V C -0.017 176.098 176.094 0.035 0.000 1.021 82 V CA -0.466 61.883 62.300 0.081 0.000 0.850 82 V CB 1.312 33.206 31.823 0.118 0.000 1.005 82 V HN 0.954 nan 8.190 nan 0.000 0.426 83 G N 2.429 111.231 108.800 0.004 0.000 2.336 83 G HA2 0.317 4.277 3.960 -0.000 0.000 0.300 83 G HA3 0.317 4.277 3.960 -0.000 0.000 0.300 83 G C -0.005 174.892 174.900 -0.005 0.000 1.375 83 G CA 0.008 45.107 45.100 -0.003 0.000 0.885 83 G HN 0.398 nan 8.290 nan 0.000 0.599 84 V N 0.293 120.205 119.914 -0.004 0.000 2.332 84 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 84 V C 2.487 178.585 176.094 0.006 0.000 1.055 84 V CA 2.597 64.897 62.300 0.001 0.000 1.038 84 V CB -0.416 31.409 31.823 0.003 0.000 0.651 84 V HN 0.670 nan 8.190 nan 0.000 0.450 85 S N 0.031 115.735 115.700 0.007 0.000 2.679 85 S HA 0.479 4.949 4.470 -0.000 0.000 0.233 85 S C 0.755 175.361 174.600 0.010 0.000 0.951 85 S CA 0.194 58.399 58.200 0.008 0.000 0.973 85 S CB -0.309 62.896 63.200 0.009 0.000 0.778 85 S HN 0.564 nan 8.310 nan 0.000 0.477 86 A N 1.876 124.702 122.820 0.010 0.000 2.445 86 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 86 A C 0.404 177.993 177.584 0.008 0.000 1.075 86 A CA -0.312 51.732 52.037 0.012 0.000 0.777 86 A CB 0.137 19.144 19.000 0.012 0.000 1.013 86 A HN 0.497 nan 8.150 nan 0.000 0.493 87 E N 1.581 121.786 120.200 0.008 0.000 2.360 87 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 87 E C -0.555 176.046 176.600 0.002 0.000 1.022 87 E CA -0.260 56.142 56.400 0.003 0.000 0.887 87 E CB 0.289 29.990 29.700 0.002 0.000 0.990 87 E HN 0.538 nan 8.360 nan 0.000 0.426 88 I N 4.261 124.830 120.570 -0.001 0.000 2.501 88 I HA 0.089 4.259 4.170 -0.000 0.000 0.305 88 I C 0.042 176.158 176.117 -0.002 0.000 1.197 88 I CA 0.153 61.452 61.300 -0.002 0.000 1.793 88 I CB -0.604 37.392 38.000 -0.008 0.000 1.521 88 I HN 0.369 nan 8.210 nan 0.000 0.843 89 A N 6.766 129.586 122.820 0.001 0.000 2.539 89 A HA 0.743 5.063 4.320 -0.000 0.000 0.296 89 A C -2.752 174.834 177.584 0.004 0.000 1.073 89 A CA -1.675 50.362 52.037 0.001 0.000 0.700 89 A CB 1.269 20.268 19.000 -0.001 0.000 1.296 89 A HN 0.182 nan 8.150 nan 0.000 0.405 90 P HA 0.256 nan 4.420 nan 0.000 0.260 90 P C 1.076 178.382 177.300 0.009 0.000 1.172 90 P CA 2.400 65.505 63.100 0.008 0.000 0.760 90 P CB 0.512 32.215 31.700 0.005 0.000 0.773 91 G N 1.861 110.672 108.800 0.018 0.000 2.213 91 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 91 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 91 G C 0.293 175.212 174.900 0.031 0.000 0.991 91 G CA -0.446 44.667 45.100 0.022 0.000 0.629 91 G HN 0.524 nan 8.290 nan 0.000 0.517 92 N N 0.911 119.625 118.700 0.024 0.000 2.509 92 N HA 0.645 5.385 4.740 -0.000 0.000 0.287 92 N C -0.287 175.232 175.510 0.016 0.000 1.121 92 N CA 0.241 53.306 53.050 0.026 0.000 0.977 92 N CB 1.378 39.874 38.487 0.016 0.000 1.167 92 N HN 0.149 nan 8.380 nan 0.000 0.476 93 T N 2.320 116.877 114.554 0.004 0.000 2.823 93 T HA 0.773 5.123 4.350 -0.000 0.000 0.279 93 T C -0.280 174.373 174.700 -0.079 0.000 0.998 93 T CA -0.629 61.427 62.100 -0.073 0.000 0.994 93 T CB 0.454 69.232 68.868 -0.151 0.000 0.960 93 T HN 0.432 nan 8.240 nan 0.000 0.448 94 L N 0.499 121.664 121.223 -0.097 0.000 2.869 94 L HA 0.724 5.064 4.340 -0.000 0.000 0.265 94 L C -3.116 173.721 176.870 -0.056 0.000 1.011 94 L CA -2.646 52.157 54.840 -0.062 0.000 0.913 94 L CB 1.687 43.734 42.059 -0.020 0.000 1.490 94 L HN 0.270 nan 8.230 nan 0.000 0.410 95 P HA 0.135 nan 4.420 nan 0.000 0.268 95 P C 0.938 178.250 177.300 0.020 0.000 1.205 95 P CA -0.198 62.894 63.100 -0.014 0.000 0.771 95 P CB 1.336 33.030 31.700 -0.009 0.000 0.858 96 L N 2.887 124.126 121.223 0.027 0.000 2.064 96 L HA -0.326 4.014 4.340 -0.000 0.000 0.216 96 L C 2.656 179.618 176.870 0.153 0.000 1.077 96 L CA 2.331 57.214 54.840 0.071 0.000 0.766 96 L CB -1.208 40.870 42.059 0.032 0.000 0.890 96 L HN 0.423 nan 8.230 nan 0.000 0.435 97 A N -0.461 122.379 122.820 0.033 0.000 2.009 97 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 97 A C 2.093 179.883 177.584 0.345 0.000 1.175 97 A CA 1.996 54.077 52.037 0.074 0.000 0.651 97 A CB -0.352 18.645 19.000 -0.004 0.000 0.815 97 A HN 0.477 nan 8.150 nan 0.000 0.459 98 E N -0.501 119.799 120.200 0.167 0.000 2.385 98 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 98 E C 0.342 176.976 176.600 0.057 0.000 1.013 98 E CA -0.010 56.449 56.400 0.098 0.000 0.866 98 E CB -0.116 29.611 29.700 0.046 0.000 0.832 98 E HN 0.504 nan 8.360 nan 0.000 0.500 99 I N 4.455 125.081 120.570 0.093 0.000 2.529 99 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 99 I C -2.048 174.018 176.117 -0.085 0.000 1.082 99 I CA -2.414 58.905 61.300 0.031 0.000 1.406 99 I CB 0.120 38.160 38.000 0.068 0.000 1.405 99 I HN -0.217 nan 8.210 nan 0.000 0.548 100 P HA 0.158 nan 4.420 nan 0.000 0.280 100 P C -0.534 176.692 177.300 -0.123 0.000 1.244 100 P CA -0.476 62.522 63.100 -0.169 0.000 0.784 100 P CB 0.621 32.262 31.700 -0.099 0.000 0.913 101 E N 1.266 121.373 120.200 -0.155 0.000 2.481 101 E HA 0.198 4.548 4.350 -0.000 0.000 0.263 101 E C 1.116 177.698 176.600 -0.029 0.000 0.992 101 E CA 0.585 56.953 56.400 -0.054 0.000 0.938 101 E CB -0.322 29.355 29.700 -0.039 0.000 0.933 101 E HN 0.814 nan 8.360 nan 0.000 0.453 102 G N 1.322 110.118 108.800 -0.005 0.000 2.141 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 102 G C -0.037 174.861 174.900 -0.003 0.000 0.982 102 G CA -0.030 45.067 45.100 -0.004 0.000 0.662 102 G HN 0.375 nan 8.290 nan 0.000 0.527 103 V N 1.310 121.225 119.914 0.001 0.000 2.370 103 V HA 0.475 4.595 4.120 -0.000 0.000 0.283 103 V C -1.908 174.195 176.094 0.014 0.000 1.023 103 V CA -1.847 60.456 62.300 0.005 0.000 0.857 103 V CB 1.942 33.766 31.823 0.001 0.000 0.985 103 V HN 0.072 nan 8.190 nan 0.000 0.443 104 P HA 0.228 nan 4.420 nan 0.000 0.271 104 P C -0.746 176.570 177.300 0.026 0.000 1.226 104 P CA 0.308 63.419 63.100 0.019 0.000 0.765 104 P CB 0.709 32.418 31.700 0.014 0.000 0.835 105 V N 3.659 123.594 119.914 0.036 0.000 3.074 105 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 105 V C 0.207 176.337 176.094 0.061 0.000 1.117 105 V CA -0.519 61.810 62.300 0.049 0.000 1.014 105 V CB 2.152 34.008 31.823 0.056 0.000 1.057 105 V HN 0.801 nan 8.190 nan 0.000 0.438 106 C N 0.596 119.942 119.300 0.077 0.000 3.241 106 C HA 0.813 5.273 4.460 -0.000 0.000 0.312 106 C C 0.108 175.170 174.990 0.121 0.000 1.350 106 C CA -0.812 58.258 59.018 0.087 0.000 1.415 106 C CB 1.024 28.801 27.740 0.062 0.000 1.770 106 C HN 1.126 nan 8.230 nan 0.000 0.466 107 N N 0.038 118.801 118.700 0.107 0.000 2.738 107 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 107 N C -0.476 175.145 175.510 0.184 0.000 1.047 107 N CA 0.863 53.965 53.050 0.087 0.000 0.707 107 N CB -1.137 37.380 38.487 0.051 0.000 0.937 107 N HN 0.915 nan 8.380 nan 0.000 0.545 108 V N 0.652 120.678 119.914 0.188 0.000 2.614 108 V HA 0.134 4.254 4.120 -0.000 0.000 0.291 108 V C 1.161 177.355 176.094 0.167 0.000 1.049 108 V CA -0.232 62.203 62.300 0.224 0.000 1.038 108 V CB 1.121 33.108 31.823 0.273 0.000 0.980 108 V HN 0.237 nan 8.190 nan 0.000 0.481 109 E N 2.148 122.440 120.200 0.153 0.000 2.366 109 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 109 E C 0.842 177.486 176.600 0.074 0.000 1.051 109 E CA 0.017 56.450 56.400 0.055 0.000 0.884 109 E CB 1.173 30.924 29.700 0.085 0.000 1.006 109 E HN 0.697 nan 8.360 nan 0.000 0.417 110 S N 1.511 117.176 115.700 -0.059 0.000 2.404 110 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 110 S C 0.731 175.382 174.600 0.086 0.000 1.040 110 S CA 0.370 58.615 58.200 0.076 0.000 0.957 110 S CB 0.337 63.467 63.200 -0.116 0.000 0.826 110 S HN 0.361 nan 8.310 nan 0.000 0.491 111 S N 2.305 118.019 115.700 0.023 0.000 2.605 111 S HA 0.541 5.011 4.470 -0.000 0.000 0.308 111 S C -3.023 171.588 174.600 0.019 0.000 1.113 111 S CA -1.880 56.335 58.200 0.024 0.000 1.049 111 S CB 1.534 64.740 63.200 0.010 0.000 1.001 111 S HN 0.201 nan 8.310 nan 0.000 0.480 112 P HA 0.049 nan 4.420 nan 0.000 0.255 112 P C 0.877 178.186 177.300 0.014 0.000 1.151 112 P CA 1.684 64.796 63.100 0.019 0.000 0.767 112 P CB -0.264 31.442 31.700 0.010 0.000 0.736 113 G N 3.790 112.605 108.800 0.024 0.000 2.175 113 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 113 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 113 G C 0.551 175.460 174.900 0.015 0.000 0.982 113 G CA 0.398 45.510 45.100 0.021 0.000 0.641 113 G HN 0.581 nan 8.290 nan 0.000 0.527 114 D N -0.352 120.052 120.400 0.008 0.000 2.347 114 D HA 0.369 5.009 4.640 -0.000 0.000 0.215 114 D C 1.963 178.241 176.300 -0.038 0.000 0.976 114 D CA 1.397 55.383 54.000 -0.023 0.000 0.884 114 D CB -0.418 40.353 40.800 -0.047 0.000 0.915 114 D HN 1.625 nan 8.370 nan 0.000 0.526 115 G N -1.184 107.615 108.800 -0.002 0.000 2.213 115 G HA2 0.097 4.057 3.960 -0.000 0.000 0.226 115 G HA3 0.097 4.057 3.960 -0.000 0.000 0.226 115 G C 0.716 175.466 174.900 -0.250 0.000 0.992 115 G CA 0.009 45.064 45.100 -0.075 0.000 0.632 115 G HN 1.392 nan 8.290 nan 0.000 0.511 116 G N -0.899 107.816 108.800 -0.141 0.000 3.226 116 G HA2 0.423 4.383 3.960 -0.000 0.000 0.685 116 G HA3 0.423 4.383 3.960 -0.000 0.000 0.685 116 G C -0.036 174.731 174.900 -0.222 0.000 1.207 116 G CA 0.540 45.532 45.100 -0.179 0.000 0.877 116 G HN 0.728 nan 8.290 nan 0.000 0.585 117 K N 0.718 120.937 120.400 -0.303 0.000 2.556 117 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 117 K C 0.660 177.006 176.600 -0.423 0.000 1.423 117 K CA 0.505 56.508 56.287 -0.473 0.000 1.010 117 K CB 0.518 32.523 32.500 -0.825 0.000 1.409 117 K HN 0.449 nan 8.250 nan 0.000 0.538 118 F N 1.666 121.618 119.950 0.003 0.000 2.397 118 F HA 0.481 5.008 4.527 -0.000 0.000 0.331 118 F C 0.682 176.487 175.800 0.008 0.000 1.090 118 F CA -0.835 57.169 58.000 0.006 0.000 1.065 118 F CB 1.127 40.135 39.000 0.014 0.000 1.184 118 F HN 0.096 nan 8.300 nan 0.000 0.499 119 A N 2.469 125.420 122.820 0.218 0.000 2.183 119 A HA -0.209 4.111 4.320 -0.000 0.000 0.278 119 A C 0.815 178.440 177.584 0.068 0.000 1.404 119 A CA 0.515 52.622 52.037 0.116 0.000 0.737 119 A CB -1.220 17.845 19.000 0.108 0.000 1.172 119 A HN 0.885 nan 8.150 nan 0.000 0.338 120 R N -0.301 120.221 120.500 0.038 0.000 2.487 120 R HA 0.412 4.752 4.340 -0.000 0.000 0.272 120 R C 0.895 177.188 176.300 -0.011 0.000 0.928 120 R CA 0.546 56.645 56.100 -0.001 0.000 1.077 120 R CB 0.458 30.738 30.300 -0.034 0.000 1.265 120 R HN 1.132 nan 8.270 nan 0.000 0.537 121 A N 1.590 124.411 122.820 0.002 0.000 2.332 121 A HA 0.352 4.672 4.320 -0.000 0.000 0.258 121 A C 0.280 177.860 177.584 -0.006 0.000 1.087 121 A CA -0.228 51.805 52.037 -0.007 0.000 0.802 121 A CB 0.467 19.470 19.000 0.005 0.000 1.042 121 A HN 0.164 nan 8.150 nan 0.000 0.489 122 S N 0.125 115.817 115.700 -0.013 0.000 2.642 122 S HA 0.281 4.751 4.470 -0.000 0.000 0.308 122 S C 1.564 176.161 174.600 -0.004 0.000 1.255 122 S CA 1.154 59.346 58.200 -0.012 0.000 1.057 122 S CB -0.148 63.044 63.200 -0.014 0.000 0.785 122 S HN 2.216 nan 8.310 nan 0.000 0.500 123 G N 1.369 110.167 108.800 -0.003 0.000 2.219 123 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.271 123 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.271 123 G C 0.392 175.295 174.900 0.006 0.000 0.991 123 G CA 0.736 45.836 45.100 0.000 0.000 0.685 123 G HN 1.395 nan 8.290 nan 0.000 0.531 124 V N -1.944 117.976 119.914 0.010 0.000 3.403 124 V HA 0.918 5.038 4.120 -0.000 0.000 0.305 124 V C -0.152 175.955 176.094 0.022 0.000 1.060 124 V CA -0.259 62.051 62.300 0.016 0.000 1.053 124 V CB 1.797 33.633 31.823 0.022 0.000 1.198 124 V HN 1.512 nan 8.190 nan 0.000 0.447 125 N N -0.360 118.355 118.700 0.026 0.000 3.049 125 N HA 0.644 5.384 4.740 -0.000 0.000 0.244 125 N C -1.026 174.501 175.510 0.029 0.000 1.203 125 N CA -0.060 53.009 53.050 0.031 0.000 0.945 125 N CB 1.210 39.712 38.487 0.024 0.000 1.616 125 N HN 1.233 nan 8.380 nan 0.000 0.505 126 A N 0.394 123.237 122.820 0.038 0.000 2.282 126 A HA 0.705 5.025 4.320 -0.000 0.000 0.319 126 A C -0.588 177.009 177.584 0.022 0.000 1.121 126 A CA -0.354 51.699 52.037 0.026 0.000 0.836 126 A CB 1.127 20.152 19.000 0.041 0.000 1.146 126 A HN 0.718 nan 8.150 nan 0.000 0.494 127 Q N 0.786 120.592 119.800 0.011 0.000 2.357 127 Q HA 0.489 4.829 4.340 -0.000 0.000 0.266 127 Q C -1.363 174.647 176.000 0.016 0.000 1.021 127 Q CA -0.475 55.335 55.803 0.013 0.000 0.784 127 Q CB 1.188 29.929 28.738 0.006 0.000 1.243 127 Q HN 0.682 nan 8.270 nan 0.000 0.465 128 L N 5.689 126.929 121.223 0.029 0.000 2.433 128 L HA 0.207 4.547 4.340 -0.000 0.000 0.275 128 L C -0.716 176.178 176.870 0.040 0.000 1.128 128 L CA 0.787 55.653 54.840 0.044 0.000 0.875 128 L CB -0.000 42.098 42.059 0.065 0.000 1.171 128 L HN 0.970 nan 8.230 nan 0.000 0.463 129 L N 2.607 123.854 121.223 0.040 0.000 2.471 129 L HA 0.264 4.604 4.340 -0.000 0.000 0.186 129 L C 0.622 177.523 176.870 0.052 0.000 1.191 129 L CA 0.083 54.943 54.840 0.033 0.000 0.835 129 L CB -0.377 41.692 42.059 0.017 0.000 1.092 129 L HN 0.496 nan 8.230 nan 0.000 0.495 130 T N -0.774 113.814 114.554 0.057 0.000 2.867 130 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 130 T C -0.922 173.854 174.700 0.128 0.000 1.000 130 T CA -0.246 61.899 62.100 0.074 0.000 1.042 130 T CB 1.693 70.584 68.868 0.039 0.000 0.973 130 T HN 0.058 nan 8.240 nan 0.000 0.465 131 H N 0.843 119.913 119.070 -0.001 0.000 2.693 131 H HA 0.744 5.300 4.556 -0.000 0.000 0.348 131 H C -0.308 175.021 175.328 0.000 0.000 1.222 131 H CA -0.266 55.783 56.048 0.000 0.000 1.270 131 H CB 1.452 31.214 29.762 0.000 0.000 1.798 131 H HN 0.661 nan 8.280 nan 0.000 0.592 132 D N -0.860 119.494 120.400 -0.076 0.000 2.890 132 D HA 0.055 4.695 4.640 -0.000 0.000 0.306 132 D C -0.103 176.150 176.300 -0.078 0.000 1.280 132 D CA -0.436 53.542 54.000 -0.037 0.000 0.742 132 D CB 0.831 41.609 40.800 -0.035 0.000 1.266 132 D HN 0.620 nan 8.370 nan 0.000 0.433 133 R N -0.038 120.439 120.500 -0.037 0.000 2.290 133 R HA 0.270 4.610 4.340 -0.000 0.000 0.197 133 R C 1.103 177.378 176.300 -0.040 0.000 0.913 133 R CA 0.360 56.440 56.100 -0.034 0.000 1.040 133 R CB 0.403 30.697 30.300 -0.010 0.000 0.992 133 R HN 0.238 nan 8.270 nan 0.000 0.500 134 N N -0.524 118.150 118.700 -0.042 0.000 2.297 134 N HA 0.060 4.800 4.740 -0.000 0.000 0.208 134 N C -0.576 174.909 175.510 -0.042 0.000 1.176 134 N CA 0.314 53.344 53.050 -0.034 0.000 0.882 134 N CB 1.886 40.361 38.487 -0.020 0.000 1.134 134 N HN -0.087 nan 8.380 nan 0.000 0.489 135 V N 0.678 120.559 119.914 -0.056 0.000 2.817 135 V HA 0.711 4.831 4.120 -0.000 0.000 0.303 135 V C -1.669 174.378 176.094 -0.079 0.000 1.151 135 V CA -0.780 61.488 62.300 -0.054 0.000 0.929 135 V CB 1.662 33.467 31.823 -0.031 0.000 1.030 135 V HN 0.146 nan 8.190 nan 0.000 0.427 136 A N 5.943 128.713 122.820 -0.083 0.000 2.276 136 A HA 0.826 5.146 4.320 -0.000 0.000 0.316 136 A C -0.758 176.808 177.584 -0.029 0.000 1.229 136 A CA -0.488 51.497 52.037 -0.086 0.000 0.851 136 A CB 1.471 20.407 19.000 -0.107 0.000 1.165 136 A HN 1.105 nan 8.150 nan 0.000 0.513 137 V N 3.571 123.481 119.914 -0.007 0.000 2.370 137 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 137 V C -0.176 175.919 176.094 0.002 0.000 1.029 137 V CA -0.323 61.973 62.300 -0.006 0.000 0.870 137 V CB 1.203 33.025 31.823 -0.002 0.000 0.984 137 V HN 0.637 nan 8.190 nan 0.000 0.451 138 V N 4.850 124.753 119.914 -0.019 0.000 2.604 138 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 138 V C -0.069 175.997 176.094 -0.046 0.000 1.043 138 V CA -1.012 61.276 62.300 -0.020 0.000 0.888 138 V CB 2.143 33.955 31.823 -0.019 0.000 0.995 138 V HN 0.833 nan 8.190 nan 0.000 0.429 139 K N 4.962 125.343 120.400 -0.033 0.000 2.268 139 K HA 0.544 4.864 4.320 -0.000 0.000 0.276 139 K C -0.656 175.915 176.600 -0.048 0.000 1.080 139 K CA -0.461 55.801 56.287 -0.041 0.000 0.910 139 K CB 0.558 33.045 32.500 -0.022 0.000 1.163 139 K HN 0.575 nan 8.250 nan 0.000 0.465 140 L N 5.798 126.971 121.223 -0.084 0.000 2.472 140 L HA 0.170 4.510 4.340 -0.000 0.000 0.260 140 L C -1.046 175.800 176.870 -0.040 0.000 1.209 140 L CA -1.733 53.056 54.840 -0.084 0.000 0.817 140 L CB 0.323 42.279 42.059 -0.173 0.000 1.106 140 L HN 0.572 nan 8.230 nan 0.000 0.479 141 P HA -0.199 nan 4.420 nan 0.000 0.217 141 P C 1.286 178.583 177.300 -0.004 0.000 1.148 141 P CA 1.552 64.651 63.100 -0.000 0.000 0.834 141 P CB -0.003 31.707 31.700 0.017 0.000 0.783 142 S N -1.756 113.937 115.700 -0.013 0.000 2.555 142 S HA 0.193 4.663 4.470 -0.000 0.000 0.230 142 S C 1.675 176.266 174.600 -0.015 0.000 0.978 142 S CA 0.752 58.946 58.200 -0.009 0.000 0.934 142 S CB -1.224 61.969 63.200 -0.012 0.000 0.766 142 S HN 0.343 nan 8.310 nan 0.000 0.533 143 G N 0.847 109.634 108.800 -0.022 0.000 2.175 143 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 143 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 143 G C -0.193 174.688 174.900 -0.031 0.000 0.982 143 G CA 0.150 45.237 45.100 -0.021 0.000 0.641 143 G HN 0.813 nan 8.290 nan 0.000 0.527 144 E N 0.965 121.136 120.200 -0.047 0.000 2.313 144 E HA 0.505 4.855 4.350 -0.000 0.000 0.276 144 E C 0.683 177.239 176.600 -0.073 0.000 1.031 144 E CA -0.849 55.516 56.400 -0.059 0.000 0.857 144 E CB 0.238 29.894 29.700 -0.074 0.000 1.040 144 E HN 0.105 nan 8.360 nan 0.000 0.408 145 M N 4.049 123.614 119.600 -0.059 0.000 2.156 145 M HA 0.195 4.675 4.480 -0.000 0.000 0.345 145 M C -0.341 175.914 176.300 -0.076 0.000 1.398 145 M CA -0.238 55.028 55.300 -0.057 0.000 1.148 145 M CB 0.136 32.714 32.600 -0.036 0.000 1.663 145 M HN 0.314 nan 8.290 nan 0.000 0.464 146 K N 3.164 123.503 120.400 -0.102 0.000 2.185 146 K HA 0.415 4.735 4.320 -0.000 0.000 0.269 146 K C -0.688 175.866 176.600 -0.076 0.000 0.987 146 K CA -0.277 55.934 56.287 -0.126 0.000 0.865 146 K CB 1.111 33.463 32.500 -0.248 0.000 1.090 146 K HN 0.470 nan 8.250 nan 0.000 0.450 147 R N 4.339 124.807 120.500 -0.052 0.000 2.198 147 R HA 0.415 4.755 4.340 -0.000 0.000 0.339 147 R C -0.634 175.660 176.300 -0.010 0.000 1.020 147 R CA -0.358 55.726 56.100 -0.027 0.000 0.864 147 R CB 0.413 30.702 30.300 -0.019 0.000 1.105 147 R HN 0.496 nan 8.270 nan 0.000 0.463 148 L N 1.160 122.380 121.223 -0.004 0.000 2.323 148 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 148 L C -0.049 176.822 176.870 0.002 0.000 1.012 148 L CA -1.162 53.690 54.840 0.021 0.000 0.820 148 L CB 1.807 43.896 42.059 0.050 0.000 1.334 148 L HN 0.484 nan 8.230 nan 0.000 0.427 149 D N 3.248 123.655 120.400 0.012 0.000 2.450 149 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 149 D C -1.609 174.676 176.300 -0.024 0.000 1.162 149 D CA -1.340 52.656 54.000 -0.007 0.000 0.879 149 D CB 1.562 42.365 40.800 0.005 0.000 1.163 149 D HN 0.253 nan 8.370 nan 0.000 0.472 150 P HA -0.162 nan 4.420 nan 0.000 0.226 150 P C 0.864 178.133 177.300 -0.052 0.000 1.146 150 P CA 0.772 63.814 63.100 -0.098 0.000 0.773 150 P CB 0.486 32.091 31.700 -0.158 0.000 0.772 151 Q N -0.912 118.872 119.800 -0.027 0.000 2.432 151 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 151 Q C 0.352 176.351 176.000 -0.002 0.000 0.945 151 Q CA 0.081 55.876 55.803 -0.013 0.000 0.924 151 Q CB -1.048 27.684 28.738 -0.010 0.000 1.016 151 Q HN 0.174 nan 8.270 nan 0.000 0.503 152 C N 2.445 121.752 119.300 0.010 0.000 2.651 152 C HA 0.165 4.625 4.460 -0.000 0.000 0.410 152 C C 0.596 175.599 174.990 0.022 0.000 1.372 152 C CA -0.456 58.582 59.018 0.033 0.000 1.707 152 C CB -0.824 26.955 27.740 0.065 0.000 2.501 152 C HN 0.344 nan 8.230 nan 0.000 0.598 153 R N 2.299 122.802 120.500 0.005 0.000 2.641 153 R HA 0.587 4.927 4.340 -0.000 0.000 0.269 153 R C 0.058 176.316 176.300 -0.070 0.000 1.074 153 R CA 0.033 56.084 56.100 -0.083 0.000 1.133 153 R CB 0.545 30.730 30.300 -0.192 0.000 1.029 153 R HN 0.856 nan 8.270 nan 0.000 0.488 154 A N 0.855 123.591 122.820 -0.141 0.000 2.599 154 A HA 0.514 4.834 4.320 -0.000 0.000 0.290 154 A C -1.114 176.439 177.584 -0.051 0.000 1.101 154 A CA -0.716 51.310 52.037 -0.017 0.000 0.674 154 A CB 2.057 21.092 19.000 0.060 0.000 1.277 154 A HN 0.534 nan 8.150 nan 0.000 0.419 155 T N 1.406 115.999 114.554 0.066 0.000 2.797 155 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 155 T C 0.008 174.739 174.700 0.052 0.000 0.991 155 T CA -0.090 62.048 62.100 0.063 0.000 0.979 155 T CB 0.636 69.583 68.868 0.132 0.000 0.943 155 T HN 0.449 nan 8.240 nan 0.000 0.444 156 I N 2.829 123.419 120.570 0.033 0.000 2.588 156 I HA 0.499 4.669 4.170 -0.000 0.000 0.283 156 I C 1.138 177.271 176.117 0.027 0.000 1.119 156 I CA 0.655 61.971 61.300 0.027 0.000 1.419 156 I CB 0.333 38.342 38.000 0.016 0.000 1.394 156 I HN 0.943 nan 8.210 nan 0.000 0.562 157 G N 4.186 113.001 108.800 0.024 0.000 2.541 157 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 -0.853 174.062 174.900 0.024 0.000 1.286 157 G CA -0.546 44.566 45.100 0.020 0.000 0.894 157 G HN 0.841 nan 8.290 nan 0.000 0.575 158 V N -1.694 118.231 119.914 0.018 0.000 2.837 158 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 158 V C 1.141 177.244 176.094 0.017 0.000 1.059 158 V CA -0.798 61.513 62.300 0.018 0.000 1.004 158 V CB 1.504 33.335 31.823 0.012 0.000 1.045 158 V HN 1.407 nan 8.190 nan 0.000 0.465 159 V N 2.797 122.720 119.914 0.016 0.000 2.763 159 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 159 V C 1.223 177.318 176.094 0.002 0.000 1.059 159 V CA 0.569 62.875 62.300 0.009 0.000 1.138 159 V CB 0.521 32.348 31.823 0.006 0.000 0.940 159 V HN 1.386 nan 8.190 nan 0.000 0.489 160 A N 3.662 126.480 122.820 -0.002 0.000 2.409 160 A HA 0.520 4.840 4.320 -0.000 0.000 0.246 160 A C 1.537 179.117 177.584 -0.008 0.000 1.099 160 A CA 0.395 52.429 52.037 -0.004 0.000 0.789 160 A CB -0.475 18.521 19.000 -0.006 0.000 1.053 160 A HN 2.305 nan 8.150 nan 0.000 0.503 161 G N -0.781 108.015 108.800 -0.006 0.000 2.143 161 G HA2 0.070 4.030 3.960 -0.000 0.000 0.248 161 G HA3 0.070 4.030 3.960 -0.000 0.000 0.248 161 G C 0.905 175.799 174.900 -0.010 0.000 0.991 161 G CA 0.633 45.729 45.100 -0.007 0.000 0.689 161 G HN 2.010 nan 8.290 nan 0.000 0.522 162 G N -1.377 107.418 108.800 -0.009 0.000 2.559 162 G HA2 0.496 4.456 3.960 -0.000 0.000 0.235 162 G HA3 0.496 4.456 3.960 -0.000 0.000 0.235 162 G C 1.546 176.437 174.900 -0.015 0.000 1.266 162 G CA 1.473 46.568 45.100 -0.009 0.000 0.847 162 G HN 1.917 nan 8.290 nan 0.000 0.583 163 G N 0.712 109.502 108.800 -0.017 0.000 2.199 163 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 163 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 163 G C 1.435 176.312 174.900 -0.039 0.000 0.982 163 G CA 1.014 46.099 45.100 -0.025 0.000 0.632 163 G HN 0.921 nan 8.290 nan 0.000 0.529 164 R N 0.071 120.547 120.500 -0.041 0.000 2.139 164 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 164 R C 2.206 178.446 176.300 -0.099 0.000 1.145 164 R CA 2.182 58.244 56.100 -0.063 0.000 0.976 164 R CB -0.488 29.784 30.300 -0.046 0.000 0.866 164 R HN 0.354 nan 8.270 nan 0.000 0.449 165 T N 0.603 115.114 114.554 -0.072 0.000 3.113 165 T HA -0.008 4.342 4.350 -0.000 0.000 0.256 165 T C 0.509 175.164 174.700 -0.075 0.000 1.131 165 T CA 0.623 62.677 62.100 -0.077 0.000 1.074 165 T CB -0.019 68.832 68.868 -0.028 0.000 0.944 165 T HN 0.314 nan 8.240 nan 0.000 0.516 166 D N 1.001 121.362 120.400 -0.066 0.000 2.277 166 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 166 D C 0.974 177.235 176.300 -0.066 0.000 0.962 166 D CA 0.738 54.708 54.000 -0.051 0.000 0.865 166 D CB 0.216 40.993 40.800 -0.037 0.000 0.939 166 D HN 0.349 nan 8.370 nan 0.000 0.510 167 K N 2.036 122.373 120.400 -0.105 0.000 2.183 167 K HA 0.235 4.555 4.320 -0.000 0.000 0.274 167 K C -2.407 174.089 176.600 -0.172 0.000 1.009 167 K CA -1.561 54.656 56.287 -0.116 0.000 0.888 167 K CB 1.530 33.958 32.500 -0.121 0.000 1.078 167 K HN -0.148 nan 8.250 nan 0.000 0.459 168 P HA 0.040 nan 4.420 nan 0.000 0.275 168 P C 0.058 177.314 177.300 -0.073 0.000 1.228 168 P CA -0.157 62.907 63.100 -0.060 0.000 0.786 168 P CB 0.489 32.201 31.700 0.021 0.000 0.927 169 F N 0.802 120.761 119.950 0.016 0.000 2.365 169 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 169 F C 2.195 178.010 175.800 0.026 0.000 1.090 169 F CA 1.000 59.008 58.000 0.014 0.000 1.408 169 F CB -0.361 38.642 39.000 0.004 0.000 1.060 169 F HN 0.059 nan 8.300 nan 0.000 0.534 170 V N -1.585 118.449 119.914 0.201 0.000 0.456 170 V HA -0.436 3.684 4.120 -0.000 0.000 0.092 170 V C 0.269 176.442 176.094 0.131 0.000 2.503 170 V CA 2.325 64.703 62.300 0.130 0.000 3.694 170 V CB -1.597 30.279 31.823 0.087 0.000 0.970 170 V HN 0.490 nan 8.190 nan 0.000 1.019 171 K N -0.556 119.936 120.400 0.153 0.000 2.435 171 K HA 0.906 5.226 4.320 -0.000 0.000 0.251 171 K C 0.680 177.356 176.600 0.126 0.000 0.954 171 K CA -0.193 56.169 56.287 0.125 0.000 0.820 171 K CB 2.420 34.980 32.500 0.100 0.000 1.292 171 K HN 0.243 nan 8.250 nan 0.000 0.436 172 A N 2.054 124.953 122.820 0.131 0.000 1.917 172 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 172 A C 2.077 179.733 177.584 0.120 0.000 1.182 172 A CA 2.319 54.474 52.037 0.198 0.000 0.633 172 A CB -1.557 17.590 19.000 0.244 0.000 0.819 172 A HN 0.988 nan 8.150 nan 0.000 0.448 173 G N -0.199 108.646 108.800 0.076 0.000 2.469 173 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 173 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 173 G C 1.393 176.315 174.900 0.036 0.000 1.136 173 G CA 1.281 46.382 45.100 0.000 0.000 0.759 173 G HN 0.567 nan 8.290 nan 0.000 0.562 174 N N 0.405 119.181 118.700 0.127 0.000 2.171 174 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 174 N C 2.117 177.655 175.510 0.045 0.000 1.021 174 N CA 0.622 53.807 53.050 0.225 0.000 0.854 174 N CB -0.263 38.411 38.487 0.313 0.000 0.994 174 N HN 0.101 nan 8.380 nan 0.000 0.426 175 K N 0.754 120.978 120.400 -0.295 0.000 2.032 175 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 175 K C 1.919 177.974 176.600 -0.908 0.000 1.048 175 K CA 1.139 56.868 56.287 -0.929 0.000 0.927 175 K CB -0.637 31.220 32.500 -1.073 0.000 0.712 175 K HN 0.381 nan 8.250 nan 0.000 0.441 176 H N 0.384 118.924 119.070 -0.884 0.000 2.265 176 H HA -0.182 4.374 4.556 -0.000 0.000 0.293 176 H C 2.065 177.138 175.328 -0.426 0.000 1.089 176 H CA 2.446 58.087 56.048 -0.679 0.000 1.244 176 H CB -0.145 29.391 29.762 -0.375 0.000 1.355 176 H HN 0.325 nan 8.280 nan 0.000 0.485 177 H N 0.144 119.167 119.070 -0.077 0.000 2.387 177 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 177 H C 2.346 177.602 175.328 -0.121 0.000 1.099 177 H CA 1.611 57.623 56.048 -0.060 0.000 1.315 177 H CB -0.211 29.587 29.762 0.059 0.000 1.380 177 H HN 0.456 nan 8.280 nan 0.000 0.513 178 K N 0.151 120.533 120.400 -0.030 0.000 2.103 178 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 178 K C 2.091 178.615 176.600 -0.127 0.000 1.052 178 K CA 0.796 57.069 56.287 -0.024 0.000 0.945 178 K CB 0.058 32.585 32.500 0.046 0.000 0.722 178 K HN 0.004 nan 8.250 nan 0.000 0.443 179 M N 1.441 120.853 119.600 -0.314 0.000 2.296 179 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 179 M C 1.769 177.966 176.300 -0.172 0.000 1.064 179 M CA 1.452 56.580 55.300 -0.287 0.000 1.109 179 M CB -0.020 32.291 32.600 -0.481 0.000 1.396 179 M HN -0.019 nan 8.290 nan 0.000 0.430 180 K N -0.702 119.568 120.400 -0.216 0.000 2.442 180 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 180 K C 0.944 177.519 176.600 -0.041 0.000 1.042 180 K CA 1.045 57.244 56.287 -0.146 0.000 0.958 180 K CB 0.040 32.429 32.500 -0.185 0.000 0.766 180 K HN 0.330 nan 8.250 nan 0.000 0.474 181 A N 0.659 123.479 122.820 -0.000 0.000 2.465 181 A HA 0.208 4.528 4.320 -0.000 0.000 0.255 181 A C -0.115 177.562 177.584 0.155 0.000 1.274 181 A CA -0.373 51.717 52.037 0.088 0.000 0.920 181 A CB 0.208 19.281 19.000 0.121 0.000 1.033 181 A HN 0.007 nan 8.150 nan 0.000 0.516 182 R N -1.620 118.931 120.500 0.086 0.000 2.888 182 R HA 0.487 4.827 4.340 -0.000 0.000 0.264 182 R C -0.008 176.345 176.300 0.088 0.000 1.045 182 R CA -0.305 55.866 56.100 0.119 0.000 0.962 182 R CB 1.004 31.344 30.300 0.066 0.000 1.210 182 R HN 0.127 nan 8.270 nan 0.000 0.479 183 G N 0.847 109.713 108.800 0.111 0.000 3.161 183 G HA2 0.350 4.310 3.960 -0.000 0.000 0.293 183 G HA3 0.350 4.310 3.960 -0.000 0.000 0.293 183 G C -0.711 174.259 174.900 0.116 0.000 0.893 183 G CA 0.150 45.312 45.100 0.103 0.000 1.756 183 G HN 0.300 nan 8.290 nan 0.000 0.549 184 T N 0.273 114.886 114.554 0.099 0.000 2.956 184 T HA 0.362 4.712 4.350 -0.000 0.000 0.312 184 T C -0.730 174.034 174.700 0.107 0.000 1.151 184 T CA -0.848 61.329 62.100 0.128 0.000 1.024 184 T CB 2.383 71.316 68.868 0.107 0.000 1.140 184 T HN 0.327 nan 8.240 nan 0.000 0.473 185 K N 1.873 122.357 120.400 0.141 0.000 2.248 185 K HA 0.570 4.890 4.320 -0.000 0.000 0.281 185 K C -1.624 175.073 176.600 0.162 0.000 1.054 185 K CA -0.618 55.696 56.287 0.045 0.000 0.903 185 K CB 0.593 33.081 32.500 -0.019 0.000 1.077 185 K HN 0.686 nan 8.250 nan 0.000 0.474 186 W N 6.822 128.085 121.300 -0.062 0.000 3.127 186 W HA 0.486 5.146 4.660 -0.000 0.000 0.330 186 W C -2.270 174.220 176.519 -0.048 0.000 1.187 186 W CA -1.546 55.769 57.345 -0.050 0.000 1.198 186 W CB 1.107 30.524 29.460 -0.070 0.000 1.408 186 W HN 0.611 nan 8.180 nan 0.000 0.529 187 P HA 0.282 nan 4.420 nan 0.000 0.286 187 P C -1.216 175.712 177.300 -0.620 0.000 1.293 187 P CA -0.116 62.064 63.100 -1.533 0.000 0.770 187 P CB 0.765 31.595 31.700 -1.451 0.000 1.206 188 N N -0.507 117.904 118.700 -0.483 0.000 2.443 188 N HA 0.272 5.012 4.740 -0.000 0.000 0.269 188 N C -0.777 174.634 175.510 -0.164 0.000 0.985 188 N CA -0.442 52.483 53.050 -0.207 0.000 0.921 188 N CB 1.826 40.258 38.487 -0.092 0.000 1.195 188 N HN 0.079 nan 8.380 nan 0.000 0.492 189 V N 2.932 122.769 119.914 -0.128 0.000 2.461 189 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 189 V C 0.883 176.920 176.094 -0.095 0.000 1.047 189 V CA -0.605 61.631 62.300 -0.106 0.000 0.955 189 V CB 0.546 32.315 31.823 -0.090 0.000 0.988 189 V HN 0.466 nan 8.190 nan 0.000 0.471 190 R N 3.116 123.566 120.500 -0.084 0.000 2.590 190 R HA 0.234 4.574 4.340 -0.000 0.000 0.274 190 R C 1.597 177.812 176.300 -0.142 0.000 1.061 190 R CA 0.600 56.651 56.100 -0.083 0.000 1.081 190 R CB 0.330 30.606 30.300 -0.040 0.000 0.984 190 R HN 0.909 nan 8.270 nan 0.000 0.448 191 G N 1.211 109.857 108.800 -0.257 0.000 2.418 191 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 191 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 191 G C 1.135 175.955 174.900 -0.133 0.000 1.158 191 G CA 0.514 45.285 45.100 -0.549 0.000 0.771 191 G HN 0.398 nan 8.290 nan 0.000 0.545 192 V N 1.235 121.163 119.914 0.022 0.000 2.720 192 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 192 V C 2.981 179.075 176.094 0.001 0.000 1.082 192 V CA 1.647 63.974 62.300 0.045 0.000 1.101 192 V CB -0.403 31.429 31.823 0.014 0.000 0.693 192 V HN 0.467 nan 8.190 nan 0.000 0.479 193 A N -1.291 121.515 122.820 -0.023 0.000 2.251 193 A HA 0.321 4.641 4.320 -0.000 0.000 0.209 193 A C 1.114 178.685 177.584 -0.022 0.000 1.187 193 A CA 0.260 52.282 52.037 -0.024 0.000 0.823 193 A CB -0.203 18.776 19.000 -0.035 0.000 0.846 193 A HN 0.492 nan 8.150 nan 0.000 0.486 194 M N -0.217 119.372 119.600 -0.019 0.000 2.513 194 M HA 0.283 4.763 4.480 -0.000 0.000 0.291 194 M C -0.292 176.019 176.300 0.018 0.000 1.190 194 M CA -0.825 54.473 55.300 -0.003 0.000 0.960 194 M CB 0.387 32.987 32.600 0.001 0.000 1.517 194 M HN 0.062 nan 8.290 nan 0.000 0.499 195 N N 0.292 119.005 118.700 0.021 0.000 2.503 195 N HA 0.205 4.945 4.740 -0.000 0.000 0.267 195 N C 0.547 176.079 175.510 0.036 0.000 1.214 195 N CA 0.078 53.141 53.050 0.022 0.000 0.959 195 N CB 1.237 39.732 38.487 0.015 0.000 1.142 195 N HN 0.771 nan 8.380 nan 0.000 0.455 196 A N 1.487 124.324 122.820 0.029 0.000 1.948 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 196 A C 2.092 179.693 177.584 0.028 0.000 1.177 196 A CA 1.582 53.639 52.037 0.034 0.000 0.636 196 A CB -0.763 18.249 19.000 0.020 0.000 0.815 196 A HN 0.505 nan 8.150 nan 0.000 0.449 197 V N 0.174 120.100 119.914 0.020 0.000 2.688 197 V HA -0.193 3.927 4.120 -0.000 0.000 0.256 197 V C 1.356 177.458 176.094 0.015 0.000 1.084 197 V CA 2.621 64.928 62.300 0.012 0.000 1.103 197 V CB -0.544 31.284 31.823 0.009 0.000 0.688 197 V HN 0.563 nan 8.190 nan 0.000 0.480 198 D N -1.882 118.538 120.400 0.034 0.000 2.367 198 D HA 0.179 4.819 4.640 -0.000 0.000 0.207 198 D C 0.385 176.743 176.300 0.096 0.000 1.034 198 D CA 0.441 54.471 54.000 0.049 0.000 0.861 198 D CB 0.372 41.202 40.800 0.050 0.000 0.943 198 D HN 0.710 nan 8.370 nan 0.000 0.515 199 H N -2.021 117.027 119.070 -0.037 0.000 3.094 199 H HA 0.181 4.737 4.556 -0.000 0.000 0.335 199 H C -2.243 173.045 175.328 -0.068 0.000 1.254 199 H CA -0.884 55.119 56.048 -0.075 0.000 1.240 199 H CB 1.918 31.635 29.762 -0.075 0.000 1.936 199 H HN -0.341 nan 8.280 nan 0.000 0.536 200 P HA -0.096 nan 4.420 nan 0.000 0.218 200 P C 0.593 178.031 177.300 0.230 0.000 1.146 200 P CA 1.454 64.448 63.100 -0.177 0.000 0.813 200 P CB 0.120 31.570 31.700 -0.416 0.000 0.778 201 F N -1.691 118.442 119.950 0.304 0.000 2.765 201 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 201 F C 1.780 177.612 175.800 0.054 0.000 1.111 201 F CA -0.844 57.258 58.000 0.170 0.000 1.359 201 F CB -0.049 39.058 39.000 0.179 0.000 1.097 201 F HN -0.111 nan 8.300 nan 0.000 0.577 202 G N 0.471 109.421 108.800 0.249 0.000 2.684 202 G HA2 0.416 4.376 3.960 -0.000 0.000 0.255 202 G HA3 0.416 4.376 3.960 -0.000 0.000 0.255 202 G C 0.292 175.216 174.900 0.041 0.000 1.219 202 G CA 0.386 45.552 45.100 0.109 0.000 0.901 202 G HN 0.468 nan 8.290 nan 0.000 0.548 203 G N -1.933 106.873 108.800 0.010 0.000 2.795 203 G HA2 0.556 4.516 3.960 -0.000 0.000 0.664 203 G HA3 0.556 4.516 3.960 -0.000 0.000 0.664 203 G C 0.480 175.352 174.900 -0.048 0.000 1.381 203 G CA 0.362 45.456 45.100 -0.010 0.000 0.853 203 G HN 2.927 nan 8.290 nan 0.000 0.545 204 G N -1.681 107.104 108.800 -0.025 0.000 2.719 204 G HA2 0.469 4.429 3.960 -0.000 0.000 0.686 204 G HA3 0.469 4.429 3.960 -0.000 0.000 0.686 204 G C 1.472 176.391 174.900 0.031 0.000 1.201 204 G CA 0.629 45.724 45.100 -0.008 0.000 0.768 204 G HN 2.411 nan 8.290 nan 0.000 0.629 205 G N 1.908 110.745 108.800 0.062 0.000 2.545 205 G HA2 0.100 4.060 3.960 -0.000 0.000 0.217 205 G HA3 0.100 4.060 3.960 -0.000 0.000 0.217 205 G C 1.079 176.016 174.900 0.063 0.000 1.218 205 G CA 1.754 46.886 45.100 0.053 0.000 0.787 205 G HN 1.315 nan 8.290 nan 0.000 0.571 206 R N 0.875 121.439 120.500 0.107 0.000 2.573 206 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 206 R C -0.697 175.705 176.300 0.171 0.000 1.009 206 R CA -0.572 55.594 56.100 0.111 0.000 1.059 206 R CB 0.564 30.917 30.300 0.088 0.000 1.112 206 R HN 0.316 nan 8.270 nan 0.000 0.517 207 Q N 1.508 121.372 119.800 0.107 0.000 2.304 207 Q HA 0.204 4.544 4.340 -0.000 0.000 0.260 207 Q C -0.775 175.313 176.000 0.146 0.000 0.965 207 Q CA 0.337 56.180 55.803 0.068 0.000 0.898 207 Q CB 0.455 29.211 28.738 0.030 0.000 1.196 207 Q HN 0.889 nan 8.270 nan 0.000 0.402 208 H N -0.871 118.175 119.070 -0.040 0.000 2.988 208 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 208 H C -3.061 172.191 175.328 -0.126 0.000 1.284 208 H CA -1.687 54.309 56.048 -0.085 0.000 1.431 208 H CB 0.365 30.086 29.762 -0.069 0.000 1.954 208 H HN 0.327 nan 8.280 nan 0.000 0.509 209 P HA 0.188 nan 4.420 nan 0.000 0.280 209 P C 0.614 177.775 177.300 -0.231 0.000 1.386 209 P CA 0.027 62.826 63.100 -0.502 0.000 0.899 209 P CB 0.726 31.695 31.700 -1.217 0.000 1.098 210 G N 3.358 112.039 108.800 -0.198 0.000 3.266 210 G HA2 0.017 3.977 3.960 -0.000 0.000 0.238 210 G HA3 0.017 3.977 3.960 -0.000 0.000 0.238 210 G C 0.251 175.163 174.900 0.020 0.000 1.076 210 G CA 0.156 45.245 45.100 -0.018 0.000 1.804 210 G HN 0.530 nan 8.290 nan 0.000 0.600 211 K N -0.465 119.928 120.400 -0.012 0.000 2.736 211 K HA 0.239 4.559 4.320 -0.000 0.000 0.290 211 K C -2.904 173.690 176.600 -0.009 0.000 1.033 211 K CA -1.330 54.972 56.287 0.024 0.000 0.852 211 K CB 1.954 34.510 32.500 0.094 0.000 1.494 211 K HN -0.073 nan 8.250 nan 0.000 0.378 212 P HA 0.118 nan 4.420 nan 0.000 0.271 212 P C -0.588 176.759 177.300 0.080 0.000 1.216 212 P CA -0.099 63.017 63.100 0.026 0.000 0.771 212 P CB 0.877 32.597 31.700 0.035 0.000 0.864 213 K N 0.586 121.026 120.400 0.066 0.000 2.228 213 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 213 K C 0.662 177.368 176.600 0.175 0.000 1.051 213 K CA 0.583 56.989 56.287 0.198 0.000 0.960 213 K CB -0.061 32.525 32.500 0.144 0.000 0.743 213 K HN 0.358 nan 8.250 nan 0.000 0.458 214 S N 1.936 117.696 115.700 0.101 0.000 2.437 214 S HA 0.078 4.548 4.470 -0.000 0.000 0.304 214 S C -0.157 174.485 174.600 0.071 0.000 1.167 214 S CA -0.292 57.954 58.200 0.076 0.000 1.106 214 S CB -0.136 63.094 63.200 0.051 0.000 1.099 214 S HN 0.114 nan 8.310 nan 0.000 0.524 215 I N 3.231 123.841 120.570 0.068 0.000 2.488 215 I HA 0.351 4.521 4.170 -0.000 0.000 0.299 215 I C 0.506 176.639 176.117 0.028 0.000 0.984 215 I CA -0.105 61.222 61.300 0.046 0.000 1.250 215 I CB 1.640 39.660 38.000 0.033 0.000 1.389 215 I HN 0.503 nan 8.210 nan 0.000 0.488 216 S N 5.750 121.461 115.700 0.019 0.000 2.572 216 S HA 0.173 4.643 4.470 -0.000 0.000 0.279 216 S C 1.376 175.979 174.600 0.006 0.000 1.341 216 S CA -0.178 58.030 58.200 0.012 0.000 1.043 216 S CB 0.613 63.819 63.200 0.009 0.000 0.887 216 S HN 0.694 nan 8.310 nan 0.000 0.516 217 R N 2.210 122.714 120.500 0.006 0.000 2.120 217 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 217 R C 1.006 177.305 176.300 -0.002 0.000 1.123 217 R CA 1.192 57.294 56.100 0.003 0.000 0.975 217 R CB -0.798 29.505 30.300 0.005 0.000 0.866 217 R HN 0.689 nan 8.270 nan 0.000 0.446 218 N N 0.541 119.239 118.700 -0.002 0.000 2.461 218 N HA -0.008 4.731 4.740 -0.000 0.000 0.188 218 N C 0.240 175.744 175.510 -0.010 0.000 1.134 218 N CA 0.297 53.343 53.050 -0.005 0.000 0.878 218 N CB 0.057 38.542 38.487 -0.003 0.000 0.972 218 N HN 0.079 nan 8.380 nan 0.000 0.456 219 A N 2.934 125.747 122.820 -0.012 0.000 2.498 219 A HA 0.205 4.525 4.320 -0.000 0.000 0.239 219 A C -1.793 175.774 177.584 -0.028 0.000 1.068 219 A CA -0.739 51.285 52.037 -0.020 0.000 0.766 219 A CB -0.134 18.851 19.000 -0.024 0.000 1.003 219 A HN 0.053 nan 8.150 nan 0.000 0.497 220 P HA 0.267 nan 4.420 nan 0.000 0.274 220 P C -2.780 174.489 177.300 -0.051 0.000 1.237 220 P CA -1.468 61.610 63.100 -0.037 0.000 0.793 220 P CB 0.091 31.770 31.700 -0.035 0.000 0.977 221 P HA 0.048 nan 4.420 nan 0.000 0.268 221 P C 0.852 178.105 177.300 -0.077 0.000 1.205 221 P CA 0.901 63.963 63.100 -0.063 0.000 0.771 221 P CB 0.183 31.849 31.700 -0.057 0.000 0.858 222 G N 2.962 111.700 108.800 -0.102 0.000 2.284 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 222 G C 1.100 175.899 174.900 -0.168 0.000 1.009 222 G CA 0.250 45.275 45.100 -0.124 0.000 0.625 222 G HN 0.626 nan 8.290 nan 0.000 0.501 223 R N 0.762 121.178 120.500 -0.140 0.000 2.394 223 R HA 0.264 4.604 4.340 -0.000 0.000 0.220 223 R C 0.953 177.166 176.300 -0.145 0.000 0.887 223 R CA 0.369 56.379 56.100 -0.150 0.000 1.034 223 R CB 0.118 30.363 30.300 -0.092 0.000 1.179 223 R HN 0.161 nan 8.270 nan 0.000 0.561 224 K N 2.427 122.758 120.400 -0.115 0.000 2.127 224 K HA 0.112 4.432 4.320 -0.000 0.000 0.261 224 K C -0.760 175.775 176.600 -0.107 0.000 1.129 224 K CA -0.184 56.052 56.287 -0.084 0.000 0.993 224 K CB 0.304 32.771 32.500 -0.054 0.000 1.410 224 K HN 0.089 nan 8.250 nan 0.000 0.380 225 V N -0.299 119.530 119.914 -0.142 0.000 3.181 225 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 225 V C 0.331 176.383 176.094 -0.069 0.000 1.214 225 V CA 0.001 62.205 62.300 -0.160 0.000 1.053 225 V CB 1.075 32.667 31.823 -0.385 0.000 1.069 225 V HN 0.816 nan 8.190 nan 0.000 0.441 226 G N 1.274 110.091 108.800 0.029 0.000 2.498 226 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.251 226 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.251 226 G C -0.710 174.275 174.900 0.142 0.000 1.170 226 G CA 0.311 45.546 45.100 0.225 0.000 0.944 226 G HN 1.177 nan 8.290 nan 0.000 0.567 227 D N 1.648 122.134 120.400 0.143 0.000 2.468 227 D HA 0.410 5.050 4.640 -0.000 0.000 0.218 227 D C 0.757 177.096 176.300 0.066 0.000 1.155 227 D CA -0.034 54.021 54.000 0.091 0.000 0.924 227 D CB 0.253 41.104 40.800 0.084 0.000 1.029 227 D HN 0.513 nan 8.370 nan 0.000 0.515 228 I N 1.586 122.186 120.570 0.049 0.000 2.671 228 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 228 I C 1.232 177.366 176.117 0.029 0.000 1.148 228 I CA 0.029 61.348 61.300 0.032 0.000 1.386 228 I CB 0.148 38.161 38.000 0.022 0.000 1.406 228 I HN 0.433 nan 8.210 nan 0.000 0.540 229 A N 4.578 127.414 122.820 0.026 0.000 2.665 229 A HA -0.206 4.114 4.320 -0.000 0.000 0.301 229 A C 0.908 178.506 177.584 0.024 0.000 1.509 229 A CA 0.788 52.838 52.037 0.022 0.000 0.789 229 A CB -2.110 16.900 19.000 0.016 0.000 1.024 229 A HN 0.918 nan 8.150 nan 0.000 0.460 230 S N -1.002 114.716 115.700 0.030 0.000 2.546 230 S HA 0.302 4.772 4.470 -0.000 0.000 0.290 230 S C 0.857 175.471 174.600 0.023 0.000 1.290 230 S CA 0.323 58.540 58.200 0.029 0.000 1.069 230 S CB 0.944 64.165 63.200 0.034 0.000 0.846 230 S HN 0.542 nan 8.310 nan 0.000 0.495 231 K N 2.028 122.440 120.400 0.020 0.000 2.365 231 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 231 K C 0.769 177.379 176.600 0.016 0.000 1.042 231 K CA 0.605 56.902 56.287 0.016 0.000 0.987 231 K CB -0.132 32.376 32.500 0.014 0.000 0.779 231 K HN 0.885 nan 8.250 nan 0.000 0.484 232 R N -1.151 119.360 120.500 0.019 0.000 2.829 232 R HA 0.228 4.568 4.340 -0.000 0.000 0.284 232 R C -1.288 175.025 176.300 0.021 0.000 1.006 232 R CA -0.910 55.201 56.100 0.018 0.000 0.844 232 R CB 0.646 30.955 30.300 0.015 0.000 1.309 232 R HN -0.018 nan 8.270 nan 0.000 0.494 233 T N -2.396 112.170 114.554 0.020 0.000 2.812 233 T HA 0.823 5.173 4.350 -0.000 0.000 0.294 233 T C 0.578 175.289 174.700 0.018 0.000 1.159 233 T CA -0.245 61.869 62.100 0.022 0.000 1.008 233 T CB 1.338 70.221 68.868 0.025 0.000 1.289 233 T HN 1.770 nan 8.240 nan 0.000 0.514 234 G N 0.796 109.607 108.800 0.019 0.000 2.642 234 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 234 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 234 G C 0.127 175.036 174.900 0.016 0.000 1.338 234 G CA 0.165 45.275 45.100 0.016 0.000 0.883 234 G HN 0.950 nan 8.290 nan 0.000 0.570 235 R N 0.056 120.563 120.500 0.013 0.000 2.435 235 R HA 0.322 4.662 4.340 -0.000 0.000 0.221 235 R C 1.752 178.058 176.300 0.010 0.000 0.885 235 R CA 0.336 56.443 56.100 0.013 0.000 1.018 235 R CB 0.400 30.708 30.300 0.013 0.000 1.259 235 R HN 0.933 nan 8.270 nan 0.000 0.597 236 G N 0.935 109.740 108.800 0.009 0.000 2.661 236 G HA2 0.314 4.274 3.960 -0.000 0.000 0.272 236 G HA3 0.314 4.274 3.960 -0.000 0.000 0.272 236 G C 0.439 175.344 174.900 0.008 0.000 1.296 236 G CA 0.331 45.436 45.100 0.008 0.000 0.998 236 G HN 0.359 nan 8.290 nan 0.000 0.553 237 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