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 2iiu_1_A DATA FIRST_RESID 13 DATA SEQUENCE SPIKPLQEHX DKVYDCASLL VPFFEATITG NWDDAVQIRK QISLAEKQGD DATA SEQUENCE SLKREIRLTX XXGLFXPVER TDLLELLTQQ DKIANKAKDI SGRVIGRQLL DATA SEQUENCE IPQALQVPFI AYLQRCIDAV GLAQQVINEL DDLLEXXXRG REVDFVAKXI DATA SEQUENCE NELDIIEEDT DDLQIQLRRQ LFALESELNP VDVXFLYKTI EWVGGLADLA DATA SEQUENCE ERVGSRLELX LARV 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.604 174.600 0.006 0.000 1.055 13 S CA 0.000 58.202 58.200 0.003 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 14 P HA 0.036 nan 4.420 nan 0.000 0.225 14 P C 1.364 178.666 177.300 0.003 0.000 1.148 14 P CA 0.702 63.805 63.100 0.005 0.000 0.779 14 P CB -0.026 31.677 31.700 0.005 0.000 0.780 15 I N -0.723 119.848 120.570 0.002 0.000 3.059 15 I HA -0.045 4.127 4.170 0.003 0.000 0.270 15 I C 2.489 178.615 176.117 0.015 0.000 1.238 15 I CA 1.485 62.788 61.300 0.006 0.000 1.478 15 I CB -1.534 36.466 38.000 0.000 0.000 1.097 15 I HN 0.058 nan 8.210 nan 0.000 0.455 16 K N 1.358 121.766 120.400 0.014 0.000 2.032 16 K HA -0.155 4.166 4.320 0.003 0.000 0.209 16 K C 0.269 176.886 176.600 0.028 0.000 1.048 16 K CA 2.085 58.384 56.287 0.020 0.000 0.927 16 K CB -2.713 29.796 32.500 0.016 0.000 0.712 16 K HN 0.598 nan 8.250 nan 0.000 0.441 17 P HA -0.095 nan 4.420 nan 0.000 0.216 17 P C 1.289 178.622 177.300 0.055 0.000 1.150 17 P CA 0.766 63.886 63.100 0.034 0.000 0.837 17 P CB -0.010 31.699 31.700 0.016 0.000 0.786 18 L N -1.084 120.166 121.223 0.045 0.000 2.109 18 L HA -0.166 4.176 4.340 0.003 0.000 0.207 18 L C 2.620 179.548 176.870 0.096 0.000 1.086 18 L CA 1.576 56.456 54.840 0.066 0.000 0.760 18 L CB -0.955 41.126 42.059 0.036 0.000 0.910 18 L HN -0.037 nan 8.230 nan 0.000 0.437 19 Q N -0.917 118.922 119.800 0.064 0.000 2.084 19 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 19 Q C 2.310 178.346 176.000 0.060 0.000 0.978 19 Q CA 1.702 57.538 55.803 0.055 0.000 0.844 19 Q CB -0.255 28.505 28.738 0.036 0.000 0.898 19 Q HN 0.394 nan 8.270 nan 0.000 0.426 20 E N 0.498 120.737 120.200 0.065 0.000 2.051 20 E HA -0.152 4.199 4.350 0.003 0.000 0.192 20 E C 0.950 177.597 176.600 0.078 0.000 0.991 20 E CA 0.761 57.198 56.400 0.061 0.000 0.799 20 E CB -0.351 29.384 29.700 0.058 0.000 0.748 20 E HN 0.465 nan 8.360 nan 0.000 0.449 24 K N 1.925 122.305 120.400 -0.033 0.000 2.057 24 K HA 0.039 4.361 4.320 0.003 0.000 0.207 24 K C 1.830 178.368 176.600 -0.103 0.000 1.049 24 K CA 1.344 57.589 56.287 -0.070 0.000 0.931 24 K CB -0.466 31.969 32.500 -0.109 0.000 0.714 24 K HN 0.036 nan 8.250 nan 0.000 0.440 25 V N 0.442 120.256 119.914 -0.167 0.000 2.427 25 V HA -0.220 3.901 4.120 0.003 0.000 0.248 25 V C 2.024 178.099 176.094 -0.031 0.000 1.051 25 V CA 1.872 64.090 62.300 -0.136 0.000 1.048 25 V CB -0.658 31.056 31.823 -0.182 0.000 0.666 25 V HN 0.351 nan 8.190 nan 0.000 0.456 26 Y N 1.579 121.831 120.300 -0.081 0.000 2.145 26 Y HA -0.241 4.311 4.550 0.003 0.000 0.286 26 Y C 2.342 178.216 175.900 -0.044 0.000 1.145 26 Y CA 2.000 60.069 58.100 -0.051 0.000 1.148 26 Y CB -0.429 38.008 38.460 -0.037 0.000 0.981 26 Y HN 0.326 nan 8.280 nan 0.000 0.507 27 D N -0.534 119.806 120.400 -0.100 0.000 2.116 27 D HA -0.265 4.376 4.640 0.003 0.000 0.193 27 D C 2.506 178.694 176.300 -0.187 0.000 0.998 27 D CA 1.645 55.549 54.000 -0.159 0.000 0.836 27 D CB -1.076 39.697 40.800 -0.044 0.000 0.951 27 D HN 0.500 nan 8.370 nan 0.000 0.449 28 C N 0.987 120.203 119.300 -0.141 0.000 2.432 28 C HA -0.013 4.449 4.460 0.003 0.000 0.277 28 C C 2.858 177.760 174.990 -0.147 0.000 1.249 28 C CA 1.509 60.451 59.018 -0.127 0.000 1.725 28 C CB -1.081 26.595 27.740 -0.107 0.000 2.028 28 C HN 0.328 nan 8.230 nan 0.000 0.477 29 A N -0.002 122.717 122.820 -0.168 0.000 1.930 29 A HA -0.059 4.263 4.320 0.003 0.000 0.217 29 A C 2.343 179.812 177.584 -0.191 0.000 1.175 29 A CA 2.109 54.055 52.037 -0.152 0.000 0.627 29 A CB -0.891 18.036 19.000 -0.121 0.000 0.815 29 A HN 0.657 nan 8.150 nan 0.000 0.443 30 S N 0.009 115.502 115.700 -0.346 0.000 2.419 30 S HA -0.072 4.400 4.470 0.003 0.000 0.233 30 S C 1.602 176.119 174.600 -0.138 0.000 1.016 30 S CA 1.172 59.177 58.200 -0.325 0.000 0.974 30 S CB -0.417 62.466 63.200 -0.529 0.000 0.786 30 S HN 0.520 nan 8.310 nan 0.000 0.492 31 L N 1.057 122.214 121.223 -0.111 0.000 2.450 31 L HA -0.014 4.327 4.340 0.003 0.000 0.224 31 L C 1.867 178.766 176.870 0.048 0.000 1.149 31 L CA 0.525 55.344 54.840 -0.034 0.000 0.816 31 L CB -0.486 41.542 42.059 -0.052 0.000 0.932 31 L HN 0.316 nan 8.230 nan 0.000 0.449 32 L N -1.403 119.853 121.223 0.055 0.000 2.191 32 L HA -0.185 4.156 4.340 0.003 0.000 0.212 32 L C 2.390 179.492 176.870 0.387 0.000 1.103 32 L CA 0.635 55.608 54.840 0.222 0.000 0.769 32 L CB -0.382 41.817 42.059 0.233 0.000 0.908 32 L HN 0.093 nan 8.230 nan 0.000 0.438 33 V N 0.498 120.537 119.914 0.209 0.000 2.244 33 V HA -0.137 3.985 4.120 0.003 0.000 0.244 33 V C -0.242 175.968 176.094 0.193 0.000 1.042 33 V CA 1.942 64.359 62.300 0.196 0.000 1.006 33 V CB -1.660 30.211 31.823 0.080 0.000 0.641 33 V HN 0.354 nan 8.190 nan 0.000 0.446 34 P HA -0.185 nan 4.420 nan 0.000 0.220 34 P C 1.719 179.067 177.300 0.080 0.000 1.148 34 P CA 1.442 64.591 63.100 0.081 0.000 0.803 34 P CB -0.161 31.569 31.700 0.049 0.000 0.782 35 F N 0.332 120.271 119.950 -0.019 0.000 2.075 35 F HA -0.172 4.357 4.527 0.003 0.000 0.297 35 F C 2.020 177.729 175.800 -0.151 0.000 1.113 35 F CA 1.580 59.512 58.000 -0.114 0.000 1.218 35 F CB -1.046 37.852 39.000 -0.169 0.000 0.984 35 F HN -0.290 nan 8.300 nan 0.000 0.472 36 F N 1.207 121.144 119.950 -0.022 0.000 2.186 36 F HA -0.104 4.425 4.527 0.002 0.000 0.299 36 F C 2.406 178.110 175.800 -0.160 0.000 1.090 36 F CA 1.734 59.673 58.000 -0.103 0.000 1.307 36 F CB -0.829 38.320 39.000 0.247 0.000 1.019 36 F HN 0.068 nan 8.300 nan 0.000 0.489 37 E N -0.097 120.154 120.200 0.085 0.000 2.110 37 E HA -0.217 4.134 4.350 0.003 0.000 0.193 37 E C 2.406 178.924 176.600 -0.137 0.000 0.988 37 E CA 1.055 57.455 56.400 -0.000 0.000 0.804 37 E CB -0.329 29.383 29.700 0.019 0.000 0.745 37 E HN 0.381 nan 8.360 nan 0.000 0.458 38 A N 1.179 123.859 122.820 -0.234 0.000 1.898 38 A HA -0.199 4.122 4.320 0.003 0.000 0.216 38 A C 2.475 179.714 177.584 -0.575 0.000 1.181 38 A CA 2.113 53.943 52.037 -0.345 0.000 0.620 38 A CB -1.139 17.657 19.000 -0.340 0.000 0.819 38 A HN 0.419 nan 8.150 nan 0.000 0.442 39 T N -1.324 112.763 114.554 -0.779 0.000 2.746 39 T HA -0.114 4.238 4.350 0.003 0.000 0.267 39 T C 1.817 176.152 174.700 -0.608 0.000 1.039 39 T CA 1.556 62.981 62.100 -1.126 0.000 1.142 39 T CB -0.618 67.661 68.868 -0.982 0.000 0.866 39 T HN 0.336 nan 8.240 nan 0.000 0.444 40 I N 2.446 122.836 120.570 -0.300 0.000 2.286 40 I HA -0.118 4.053 4.170 0.003 0.000 0.248 40 I C 2.737 178.774 176.117 -0.133 0.000 1.115 40 I CA 1.666 62.885 61.300 -0.135 0.000 1.392 40 I CB -0.608 37.364 38.000 -0.047 0.000 1.065 40 I HN 0.490 nan 8.210 nan 0.000 0.418 41 T N -1.673 112.776 114.554 -0.174 0.000 3.194 41 T HA 0.216 4.567 4.350 0.003 0.000 0.251 41 T C 1.478 176.087 174.700 -0.152 0.000 1.132 41 T CA 0.352 62.374 62.100 -0.130 0.000 1.028 41 T CB -0.089 68.713 68.868 -0.110 0.000 0.976 41 T HN 0.555 nan 8.240 nan 0.000 0.535 42 G N 1.935 110.591 108.800 -0.240 0.000 2.168 42 G HA2 -0.275 3.687 3.960 0.003 0.000 0.257 42 G HA3 -0.275 3.687 3.960 0.003 0.000 0.257 42 G C -0.102 174.643 174.900 -0.259 0.000 0.997 42 G CA -0.067 44.917 45.100 -0.192 0.000 0.708 42 G HN 0.624 nan 8.290 nan 0.000 0.520 43 N N 0.272 118.736 118.700 -0.393 0.000 3.034 43 N HA 0.406 5.148 4.740 0.003 0.000 0.265 43 N C 0.817 176.120 175.510 -0.345 0.000 1.166 43 N CA -0.443 52.453 53.050 -0.255 0.000 1.081 43 N CB 0.019 38.391 38.487 -0.190 0.000 1.378 43 N HN 0.535 nan 8.380 nan 0.000 0.520 44 W N 0.154 121.419 121.300 -0.059 0.000 2.425 44 W HA -0.039 4.623 4.660 0.002 0.000 0.277 44 W C 1.220 177.717 176.519 -0.037 0.000 1.231 44 W CA 0.234 57.542 57.345 -0.062 0.000 1.248 44 W CB 0.162 29.594 29.460 -0.047 0.000 1.117 44 W HN 0.298 nan 8.180 nan 0.000 0.568 45 D N 0.103 120.589 120.400 0.143 0.000 2.117 45 D HA -0.173 4.469 4.640 0.003 0.000 0.197 45 D C 1.571 177.898 176.300 0.045 0.000 0.987 45 D CA 1.555 55.608 54.000 0.089 0.000 0.829 45 D CB -0.537 40.298 40.800 0.058 0.000 0.961 45 D HN 0.078 nan 8.370 nan 0.000 0.460 46 D N 0.203 120.598 120.400 -0.010 0.000 2.117 46 D HA -0.048 4.593 4.640 0.003 0.000 0.198 46 D C 2.012 178.294 176.300 -0.030 0.000 0.982 46 D CA 1.125 55.107 54.000 -0.031 0.000 0.828 46 D CB -0.282 40.473 40.800 -0.074 0.000 0.967 46 D HN 0.127 nan 8.370 nan 0.000 0.464 47 A N 0.671 123.428 122.820 -0.106 0.000 1.933 47 A HA -0.139 4.183 4.320 0.003 0.000 0.218 47 A C 2.521 180.211 177.584 0.176 0.000 1.175 47 A CA 1.146 53.108 52.037 -0.125 0.000 0.628 47 A CB -0.727 17.996 19.000 -0.461 0.000 0.814 47 A HN 0.142 nan 8.150 nan 0.000 0.444 48 V N -0.145 119.869 119.914 0.167 0.000 2.343 48 V HA -0.312 3.809 4.120 0.003 0.000 0.247 48 V C 2.711 178.875 176.094 0.118 0.000 1.051 48 V CA 2.326 64.730 62.300 0.173 0.000 1.036 48 V CB -0.746 31.161 31.823 0.140 0.000 0.654 48 V HN 0.747 nan 8.190 nan 0.000 0.451 49 Q N -0.453 119.397 119.800 0.084 0.000 2.084 49 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 49 Q C 2.227 178.265 176.000 0.063 0.000 0.978 49 Q CA 1.853 57.690 55.803 0.057 0.000 0.844 49 Q CB -0.134 28.626 28.738 0.036 0.000 0.898 49 Q HN 0.643 nan 8.270 nan 0.000 0.426 50 I N 0.440 121.069 120.570 0.098 0.000 2.394 50 I HA -0.248 3.924 4.170 0.003 0.000 0.251 50 I C 2.478 178.641 176.117 0.078 0.000 1.136 50 I CA 1.008 62.373 61.300 0.109 0.000 1.425 50 I CB -0.207 37.895 38.000 0.170 0.000 1.079 50 I HN 0.152 nan 8.210 nan 0.000 0.425 51 R N 1.913 122.480 120.500 0.112 0.000 2.115 51 R HA -0.137 4.204 4.340 0.003 0.000 0.230 51 R C 1.936 178.212 176.300 -0.040 0.000 1.111 51 R CA 1.565 57.639 56.100 -0.045 0.000 0.976 51 R CB -0.305 30.001 30.300 0.010 0.000 0.870 51 R HN 0.227 nan 8.270 nan 0.000 0.445 52 K N 0.074 120.476 120.400 0.005 0.000 2.148 52 K HA -0.110 4.212 4.320 0.003 0.000 0.204 52 K C 2.223 178.812 176.600 -0.018 0.000 1.050 52 K CA 1.683 57.967 56.287 -0.006 0.000 0.942 52 K CB -0.029 32.476 32.500 0.010 0.000 0.724 52 K HN 0.382 nan 8.250 nan 0.000 0.446 53 Q N 0.661 120.453 119.800 -0.014 0.000 2.079 53 Q HA -0.094 4.247 4.340 0.003 0.000 0.200 53 Q C 2.156 178.128 176.000 -0.047 0.000 0.974 53 Q CA 1.205 56.995 55.803 -0.022 0.000 0.840 53 Q CB -0.133 28.598 28.738 -0.010 0.000 0.898 53 Q HN 0.304 nan 8.270 nan 0.000 0.430 54 I N 0.414 120.940 120.570 -0.073 0.000 2.208 54 I HA -0.294 3.878 4.170 0.003 0.000 0.245 54 I C 2.251 178.313 176.117 -0.091 0.000 1.097 54 I CA 0.988 62.224 61.300 -0.108 0.000 1.363 54 I CB -0.195 37.692 38.000 -0.188 0.000 1.051 54 I HN 0.098 nan 8.210 nan 0.000 0.413 55 S N 0.654 116.306 115.700 -0.079 0.000 2.383 55 S HA -0.149 4.322 4.470 0.003 0.000 0.227 55 S C 1.875 176.449 174.600 -0.043 0.000 1.026 55 S CA 1.087 59.251 58.200 -0.060 0.000 0.981 55 S CB -0.351 62.821 63.200 -0.048 0.000 0.818 55 S HN 0.304 nan 8.310 nan 0.000 0.472 56 L N 2.152 123.353 121.223 -0.035 0.000 2.017 56 L HA 0.004 4.346 4.340 0.003 0.000 0.208 56 L C 2.336 179.188 176.870 -0.029 0.000 1.073 56 L CA 2.029 56.854 54.840 -0.026 0.000 0.745 56 L CB -1.123 40.924 42.059 -0.020 0.000 0.894 56 L HN 0.239 nan 8.230 nan 0.000 0.432 57 A N -1.042 121.754 122.820 -0.040 0.000 1.972 57 A HA -0.208 4.114 4.320 0.003 0.000 0.219 57 A C 2.304 179.858 177.584 -0.050 0.000 1.169 57 A CA 1.631 53.640 52.037 -0.046 0.000 0.635 57 A CB -0.679 18.285 19.000 -0.060 0.000 0.810 57 A HN 0.586 nan 8.150 nan 0.000 0.446 58 E N 0.439 120.609 120.200 -0.051 0.000 2.072 58 E HA -0.198 4.154 4.350 0.003 0.000 0.191 58 E C 2.016 178.605 176.600 -0.019 0.000 0.985 58 E CA 1.450 57.825 56.400 -0.043 0.000 0.801 58 E CB -0.244 29.425 29.700 -0.051 0.000 0.750 58 E HN 0.673 nan 8.360 nan 0.000 0.452 59 K N 0.340 120.729 120.400 -0.018 0.000 2.026 59 K HA -0.175 4.147 4.320 0.003 0.000 0.208 59 K C 2.256 178.859 176.600 0.005 0.000 1.048 59 K CA 1.448 57.731 56.287 -0.006 0.000 0.929 59 K CB -0.013 32.482 32.500 -0.009 0.000 0.713 59 K HN 0.121 nan 8.250 nan 0.000 0.439 60 Q N -0.466 119.334 119.800 -0.001 0.000 2.050 60 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 60 Q C 2.176 178.192 176.000 0.026 0.000 0.980 60 Q CA 1.549 57.356 55.803 0.007 0.000 0.840 60 Q CB -0.302 28.434 28.738 -0.003 0.000 0.898 60 Q HN 0.532 nan 8.270 nan 0.000 0.424 61 G N 1.123 109.929 108.800 0.010 0.000 2.440 61 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 61 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 61 G C 1.091 176.087 174.900 0.161 0.000 1.154 61 G CA 1.020 46.143 45.100 0.038 0.000 0.767 61 G HN 0.274 nan 8.290 nan 0.000 0.552 62 D N 0.306 120.761 120.400 0.092 0.000 2.123 62 D HA -0.089 4.553 4.640 0.003 0.000 0.196 62 D C 2.773 179.107 176.300 0.057 0.000 0.992 62 D CA 1.318 55.363 54.000 0.075 0.000 0.833 62 D CB 0.059 40.881 40.800 0.037 0.000 0.954 62 D HN 0.267 nan 8.370 nan 0.000 0.455 63 S N 0.447 116.175 115.700 0.047 0.000 2.383 63 S HA -0.080 4.392 4.470 0.003 0.000 0.227 63 S C 2.244 176.870 174.600 0.042 0.000 1.026 63 S CA 0.439 58.659 58.200 0.034 0.000 0.981 63 S CB -0.138 63.077 63.200 0.025 0.000 0.818 63 S HN 0.267 nan 8.310 nan 0.000 0.472 64 L N 1.457 122.724 121.223 0.075 0.000 2.046 64 L HA -0.123 4.218 4.340 0.003 0.000 0.208 64 L C 2.595 179.491 176.870 0.042 0.000 1.077 64 L CA 1.277 56.167 54.840 0.084 0.000 0.747 64 L CB -0.501 41.654 42.059 0.159 0.000 0.896 64 L HN 0.287 nan 8.230 nan 0.000 0.432 65 K N 0.643 121.066 120.400 0.039 0.000 2.032 65 K HA -0.253 4.069 4.320 0.003 0.000 0.209 65 K C 2.373 178.940 176.600 -0.054 0.000 1.048 65 K CA 1.545 57.775 56.287 -0.095 0.000 0.927 65 K CB -0.099 32.358 32.500 -0.073 0.000 0.712 65 K HN 0.131 nan 8.250 nan 0.000 0.441 66 R N 0.479 120.969 120.500 -0.016 0.000 2.083 66 R HA -0.204 4.138 4.340 0.003 0.000 0.237 66 R C 2.483 178.774 176.300 -0.015 0.000 1.137 66 R CA 2.250 58.342 56.100 -0.014 0.000 0.951 66 R CB -0.401 29.898 30.300 -0.002 0.000 0.851 66 R HN 0.402 nan 8.270 nan 0.000 0.434 67 E N 1.046 121.241 120.200 -0.007 0.000 2.077 67 E HA -0.159 4.192 4.350 0.003 0.000 0.193 67 E C 1.954 178.546 176.600 -0.015 0.000 0.989 67 E CA 1.547 57.944 56.400 -0.006 0.000 0.800 67 E CB -0.713 28.989 29.700 0.003 0.000 0.746 67 E HN 0.548 nan 8.360 nan 0.000 0.452 68 I N 0.010 120.565 120.570 -0.024 0.000 2.163 68 I HA -0.281 3.891 4.170 0.003 0.000 0.243 68 I C 2.919 179.013 176.117 -0.037 0.000 1.085 68 I CA 1.718 62.997 61.300 -0.035 0.000 1.347 68 I CB -0.224 37.739 38.000 -0.061 0.000 1.044 68 I HN 0.187 nan 8.210 nan 0.000 0.408 69 R N 0.430 120.904 120.500 -0.043 0.000 2.152 69 R HA -0.082 4.260 4.340 0.003 0.000 0.232 69 R C 1.897 178.182 176.300 -0.026 0.000 1.117 69 R CA 1.086 57.164 56.100 -0.036 0.000 0.981 69 R CB -0.197 30.081 30.300 -0.037 0.000 0.870 69 R HN 0.379 nan 8.270 nan 0.000 0.451 70 L N 0.269 121.479 121.223 -0.021 0.000 2.592 70 L HA 0.119 4.460 4.340 0.003 0.000 0.227 70 L C 0.650 177.511 176.870 -0.016 0.000 1.127 70 L CA 0.026 54.855 54.840 -0.017 0.000 0.884 70 L CB -0.045 42.006 42.059 -0.013 0.000 1.065 70 L HN 0.245 nan 8.230 nan 0.000 0.457 76 L N -0.302 120.880 121.223 -0.069 0.000 3.232 76 L HA 0.869 5.211 4.340 0.003 0.000 0.222 76 L C 0.838 177.612 176.870 -0.160 0.000 1.515 76 L CA -0.195 54.538 54.840 -0.179 0.000 2.255 76 L CB -1.105 40.809 42.059 -0.243 0.000 2.182 76 L HN 0.204 nan 8.230 nan 0.000 0.747 80 V N -2.400 117.516 119.914 0.003 0.000 3.078 80 V HA 0.723 4.845 4.120 0.003 0.000 0.311 80 V C -0.598 175.496 176.094 -0.000 0.000 1.138 80 V CA -0.899 61.398 62.300 -0.005 0.000 1.007 80 V CB 2.908 34.724 31.823 -0.012 0.000 1.045 80 V HN -0.029 nan 8.190 nan 0.000 0.432 81 E N 1.378 121.576 120.200 -0.004 0.000 2.338 81 E HA 0.313 4.665 4.350 0.003 0.000 0.272 81 E C 0.794 177.390 176.600 -0.007 0.000 1.029 81 E CA -0.129 56.269 56.400 -0.004 0.000 0.872 81 E CB 1.662 31.360 29.700 -0.004 0.000 1.015 81 E HN 0.619 nan 8.360 nan 0.000 0.417 82 R N 0.710 121.205 120.500 -0.009 0.000 2.091 82 R HA -0.161 4.181 4.340 0.003 0.000 0.238 82 R C 2.267 178.559 176.300 -0.014 0.000 1.136 82 R CA 2.264 58.357 56.100 -0.013 0.000 0.959 82 R CB -0.378 29.913 30.300 -0.016 0.000 0.856 82 R HN 0.640 nan 8.270 nan 0.000 0.437 83 T N -1.091 113.456 114.554 -0.012 0.000 2.867 83 T HA -0.112 4.239 4.350 0.003 0.000 0.268 83 T C 1.361 176.055 174.700 -0.010 0.000 1.057 83 T CA 1.330 63.423 62.100 -0.011 0.000 1.136 83 T CB -0.203 68.660 68.868 -0.009 0.000 0.874 83 T HN 0.077 nan 8.240 nan 0.000 0.466 84 D N 1.608 122.003 120.400 -0.008 0.000 2.117 84 D HA 0.008 4.650 4.640 0.003 0.000 0.197 84 D C 2.131 178.426 176.300 -0.008 0.000 0.987 84 D CA 0.833 54.829 54.000 -0.006 0.000 0.829 84 D CB -0.334 40.463 40.800 -0.005 0.000 0.961 84 D HN 0.392 nan 8.370 nan 0.000 0.460 85 L N 0.203 121.418 121.223 -0.012 0.000 2.093 85 L HA -0.116 4.225 4.340 0.003 0.000 0.208 85 L C 2.578 179.431 176.870 -0.028 0.000 1.085 85 L CA 0.576 55.405 54.840 -0.017 0.000 0.755 85 L CB -0.345 41.703 42.059 -0.019 0.000 0.904 85 L HN 0.028 nan 8.230 nan 0.000 0.435 86 L N -0.525 120.681 121.223 -0.028 0.000 2.027 86 L HA -0.187 4.155 4.340 0.003 0.000 0.206 86 L C 2.624 179.476 176.870 -0.030 0.000 1.074 86 L CA 1.316 56.134 54.840 -0.036 0.000 0.745 86 L CB -0.513 41.529 42.059 -0.029 0.000 0.898 86 L HN 0.298 nan 8.230 nan 0.000 0.433 87 E N -0.045 120.145 120.200 -0.016 0.000 2.110 87 E HA -0.254 4.098 4.350 0.003 0.000 0.193 87 E C 2.115 178.713 176.600 -0.002 0.000 0.988 87 E CA 1.039 57.435 56.400 -0.007 0.000 0.804 87 E CB -0.158 29.541 29.700 -0.001 0.000 0.745 87 E HN 0.263 nan 8.360 nan 0.000 0.458 88 L N 1.195 122.416 121.223 -0.002 0.000 2.017 88 L HA -0.170 4.171 4.340 0.003 0.000 0.208 88 L C 2.280 179.154 176.870 0.006 0.000 1.073 88 L CA 1.345 56.191 54.840 0.010 0.000 0.745 88 L CB -0.578 41.489 42.059 0.012 0.000 0.894 88 L HN 0.107 nan 8.230 nan 0.000 0.432 89 L N -0.818 120.382 121.223 -0.037 0.000 2.042 89 L HA -0.214 4.127 4.340 0.003 0.000 0.210 89 L C 2.348 179.177 176.870 -0.068 0.000 1.076 89 L CA 2.472 57.243 54.840 -0.115 0.000 0.749 89 L CB -1.093 40.853 42.059 -0.189 0.000 0.893 89 L HN 0.375 nan 8.230 nan 0.000 0.432 90 T N -0.916 113.617 114.554 -0.034 0.000 2.708 90 T HA -0.183 4.169 4.350 0.003 0.000 0.266 90 T C 1.832 176.548 174.700 0.026 0.000 1.037 90 T CA 1.446 63.543 62.100 -0.006 0.000 1.146 90 T CB -0.157 68.708 68.868 -0.006 0.000 0.865 90 T HN 0.373 nan 8.240 nan 0.000 0.435 91 Q N 1.143 120.963 119.800 0.032 0.000 2.084 91 Q HA -0.058 4.284 4.340 0.003 0.000 0.202 91 Q C 2.456 178.499 176.000 0.072 0.000 0.978 91 Q CA 1.367 57.197 55.803 0.045 0.000 0.844 91 Q CB -0.450 28.312 28.738 0.040 0.000 0.898 91 Q HN 0.653 nan 8.270 nan 0.000 0.426 92 Q N 0.466 120.331 119.800 0.108 0.000 2.096 92 Q HA -0.208 4.133 4.340 0.003 0.000 0.204 92 Q C 1.801 177.924 176.000 0.205 0.000 0.982 92 Q CA 1.528 57.435 55.803 0.174 0.000 0.850 92 Q CB -0.184 28.736 28.738 0.303 0.000 0.901 92 Q HN 0.396 nan 8.270 nan 0.000 0.422 93 D N 0.769 121.327 120.400 0.263 0.000 2.116 93 D HA -0.198 4.444 4.640 0.003 0.000 0.193 93 D C 1.528 177.880 176.300 0.086 0.000 0.998 93 D CA 1.514 55.638 54.000 0.208 0.000 0.836 93 D CB 0.093 40.964 40.800 0.120 0.000 0.951 93 D HN 0.064 nan 8.370 nan 0.000 0.449 94 K N -0.363 120.073 120.400 0.060 0.000 2.160 94 K HA -0.149 4.173 4.320 0.003 0.000 0.206 94 K C 2.268 178.875 176.600 0.012 0.000 1.047 94 K CA 1.158 57.462 56.287 0.027 0.000 0.930 94 K CB -0.177 32.339 32.500 0.027 0.000 0.720 94 K HN 0.354 nan 8.250 nan 0.000 0.450 95 I N 0.745 121.327 120.570 0.020 0.000 2.179 95 I HA -0.286 3.885 4.170 0.003 0.000 0.242 95 I C 2.530 178.633 176.117 -0.023 0.000 1.088 95 I CA 1.198 62.500 61.300 0.004 0.000 1.357 95 I CB -0.407 37.602 38.000 0.016 0.000 1.051 95 I HN 0.148 nan 8.210 nan 0.000 0.409 96 A N 1.026 123.828 122.820 -0.030 0.000 1.877 96 A HA -0.221 4.101 4.320 0.003 0.000 0.216 96 A C 2.060 179.609 177.584 -0.057 0.000 1.186 96 A CA 2.005 54.010 52.037 -0.055 0.000 0.620 96 A CB -0.733 18.229 19.000 -0.062 0.000 0.822 96 A HN 0.412 nan 8.150 nan 0.000 0.443 97 N N -0.066 118.610 118.700 -0.040 0.000 2.149 97 N HA -0.169 4.572 4.740 0.003 0.000 0.188 97 N C 1.640 177.097 175.510 -0.089 0.000 1.019 97 N CA 1.714 54.730 53.050 -0.056 0.000 0.857 97 N CB -0.330 38.134 38.487 -0.038 0.000 0.997 97 N HN 0.517 nan 8.380 nan 0.000 0.426 98 K N 1.323 121.677 120.400 -0.078 0.000 2.026 98 K HA 0.060 4.382 4.320 0.003 0.000 0.208 98 K C 1.799 178.332 176.600 -0.111 0.000 1.048 98 K CA 1.400 57.626 56.287 -0.103 0.000 0.929 98 K CB -0.693 31.778 32.500 -0.048 0.000 0.713 98 K HN 0.096 nan 8.250 nan 0.000 0.439 99 A N 0.991 123.759 122.820 -0.087 0.000 1.877 99 A HA -0.208 4.114 4.320 0.003 0.000 0.216 99 A C 2.187 179.675 177.584 -0.161 0.000 1.186 99 A CA 2.044 54.021 52.037 -0.100 0.000 0.620 99 A CB -0.639 18.303 19.000 -0.097 0.000 0.822 99 A HN 0.436 nan 8.150 nan 0.000 0.443 100 K N -0.639 119.670 120.400 -0.151 0.000 2.057 100 K HA -0.214 4.108 4.320 0.003 0.000 0.207 100 K C 1.415 177.908 176.600 -0.178 0.000 1.049 100 K CA 1.759 57.948 56.287 -0.164 0.000 0.931 100 K CB -0.242 32.187 32.500 -0.119 0.000 0.714 100 K HN 0.376 nan 8.250 nan 0.000 0.440 101 D N 0.853 121.142 120.400 -0.185 0.000 2.097 101 D HA -0.157 4.485 4.640 0.003 0.000 0.195 101 D C 1.945 178.079 176.300 -0.276 0.000 0.989 101 D CA 1.207 55.063 54.000 -0.239 0.000 0.827 101 D CB -0.191 40.417 40.800 -0.319 0.000 0.966 101 D HN 0.269 nan 8.370 nan 0.000 0.456 102 I N 1.175 121.590 120.570 -0.258 0.000 2.127 102 I HA -0.304 3.868 4.170 0.003 0.000 0.241 102 I C 2.497 178.595 176.117 -0.031 0.000 1.075 102 I CA 1.462 62.705 61.300 -0.095 0.000 1.334 102 I CB -0.391 37.672 38.000 0.106 0.000 1.040 102 I HN 0.028 nan 8.210 nan 0.000 0.405 103 S N 0.894 116.435 115.700 -0.265 0.000 2.382 103 S HA -0.125 4.347 4.470 0.003 0.000 0.228 103 S C 2.157 176.649 174.600 -0.179 0.000 1.027 103 S CA 1.111 58.952 58.200 -0.599 0.000 0.991 103 S CB -1.375 61.185 63.200 -1.066 0.000 0.823 103 S HN 0.511 nan 8.310 nan 0.000 0.469 104 G N 2.202 110.935 108.800 -0.111 0.000 2.421 104 G HA2 -0.138 3.824 3.960 0.003 0.000 0.216 104 G HA3 -0.138 3.824 3.960 0.003 0.000 0.216 104 G C 1.707 176.659 174.900 0.087 0.000 1.171 104 G CA 0.355 45.449 45.100 -0.010 0.000 0.775 104 G HN 0.364 nan 8.290 nan 0.000 0.543 105 R N 0.063 120.639 120.500 0.127 0.000 2.096 105 R HA -0.009 4.333 4.340 0.003 0.000 0.235 105 R C 2.671 179.231 176.300 0.433 0.000 1.127 105 R CA 0.858 57.141 56.100 0.305 0.000 0.968 105 R CB -0.905 29.645 30.300 0.417 0.000 0.861 105 R HN 0.365 nan 8.270 nan 0.000 0.440 106 V N 1.494 121.698 119.914 0.485 0.000 2.307 106 V HA -0.202 3.919 4.120 0.003 0.000 0.245 106 V C 2.449 178.777 176.094 0.390 0.000 1.045 106 V CA 1.281 63.907 62.300 0.543 0.000 1.024 106 V CB -0.361 31.816 31.823 0.590 0.000 0.651 106 V HN 0.147 nan 8.190 nan 0.000 0.449 107 I N 1.145 121.945 120.570 0.384 0.000 2.226 107 I HA -0.169 4.003 4.170 0.003 0.000 0.245 107 I C 2.630 178.783 176.117 0.060 0.000 1.100 107 I CA 2.048 63.510 61.300 0.271 0.000 1.374 107 I CB -1.817 36.342 38.000 0.265 0.000 1.057 107 I HN 0.403 nan 8.210 nan 0.000 0.413 108 G N 0.597 109.432 108.800 0.058 0.000 2.432 108 G HA2 -0.221 3.741 3.960 0.003 0.000 0.219 108 G HA3 -0.221 3.741 3.960 0.003 0.000 0.219 108 G C 1.810 176.648 174.900 -0.104 0.000 1.135 108 G CA 0.273 45.362 45.100 -0.018 0.000 0.767 108 G HN 0.368 nan 8.290 nan 0.000 0.550 109 R N -0.499 119.912 120.500 -0.148 0.000 2.362 109 R HA 0.172 4.514 4.340 0.003 0.000 0.227 109 R C 0.377 176.515 176.300 -0.270 0.000 0.905 109 R CA -0.084 55.859 56.100 -0.262 0.000 1.067 109 R CB 0.226 30.218 30.300 -0.513 0.000 1.078 109 R HN 0.303 nan 8.270 nan 0.000 0.516 110 Q N 1.248 120.857 119.800 -0.319 0.000 2.439 110 Q HA -0.178 4.164 4.340 0.003 0.000 0.325 110 Q C -0.764 175.085 176.000 -0.252 0.000 1.372 110 Q CA 0.270 55.654 55.803 -0.699 0.000 0.909 110 Q CB -1.290 26.863 28.738 -0.976 0.000 1.167 110 Q HN 0.189 nan 8.270 nan 0.000 0.418 111 L N 0.286 121.573 121.223 0.106 0.000 2.534 111 L HA 0.138 4.480 4.340 0.003 0.000 0.271 111 L C -0.502 176.584 176.870 0.360 0.000 1.178 111 L CA 0.704 55.696 54.840 0.253 0.000 0.907 111 L CB 0.915 43.264 42.059 0.483 0.000 1.164 111 L HN 0.247 nan 8.230 nan 0.000 0.482 112 L N 7.216 128.575 121.223 0.226 0.000 2.262 112 L HA 0.476 4.817 4.340 0.003 0.000 0.288 112 L C 0.155 177.077 176.870 0.086 0.000 1.035 112 L CA -0.671 54.286 54.840 0.196 0.000 0.820 112 L CB 0.766 42.919 42.059 0.157 0.000 1.204 112 L HN 0.530 nan 8.230 nan 0.000 0.424 113 I N 6.495 127.079 120.570 0.025 0.000 2.533 113 I HA 0.231 4.403 4.170 0.003 0.000 0.284 113 I C -1.779 174.310 176.117 -0.047 0.000 1.109 113 I CA -1.755 59.489 61.300 -0.094 0.000 1.412 113 I CB 0.771 38.624 38.000 -0.245 0.000 1.396 113 I HN 0.456 nan 8.210 nan 0.000 0.543 114 P HA -0.041 nan 4.420 nan 0.000 0.265 114 P C 0.676 177.963 177.300 -0.022 0.000 1.187 114 P CA 0.063 63.147 63.100 -0.026 0.000 0.766 114 P CB 0.559 32.238 31.700 -0.035 0.000 0.820 115 Q N 4.427 124.222 119.800 -0.009 0.000 2.082 115 Q HA -0.287 4.055 4.340 0.003 0.000 0.211 115 Q C 1.889 177.889 176.000 -0.000 0.000 1.002 115 Q CA 2.899 58.700 55.803 -0.003 0.000 0.868 115 Q CB -1.270 27.468 28.738 -0.000 0.000 0.931 115 Q HN 0.524 nan 8.270 nan 0.000 0.414 116 A N -0.418 122.399 122.820 -0.004 0.000 2.070 116 A HA -0.059 4.263 4.320 0.003 0.000 0.220 116 A C 1.907 179.494 177.584 0.005 0.000 1.159 116 A CA 1.341 53.379 52.037 0.000 0.000 0.656 116 A CB -0.452 18.546 19.000 -0.005 0.000 0.800 116 A HN 0.470 nan 8.150 nan 0.000 0.453 117 L N -1.206 120.017 121.223 -0.001 0.000 2.567 117 L HA -0.029 4.313 4.340 0.003 0.000 0.225 117 L C 2.415 179.318 176.870 0.056 0.000 1.119 117 L CA 0.175 55.023 54.840 0.014 0.000 0.871 117 L CB -0.384 41.659 42.059 -0.026 0.000 1.036 117 L HN 0.471 nan 8.230 nan 0.000 0.459 118 Q N 0.041 119.863 119.800 0.037 0.000 1.993 118 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 118 Q C 2.362 178.427 176.000 0.109 0.000 0.984 118 Q CA 1.616 57.457 55.803 0.064 0.000 0.837 118 Q CB -0.224 28.533 28.738 0.031 0.000 0.902 118 Q HN 0.302 nan 8.270 nan 0.000 0.423 119 V N 1.770 121.726 119.914 0.071 0.000 2.255 119 V HA -0.205 3.916 4.120 0.003 0.000 0.247 119 V C -0.797 175.341 176.094 0.073 0.000 1.051 119 V CA 2.151 64.488 62.300 0.063 0.000 1.018 119 V CB -1.591 30.255 31.823 0.038 0.000 0.641 119 V HN 0.351 nan 8.190 nan 0.000 0.445 120 P HA -0.194 nan 4.420 nan 0.000 0.218 120 P C 1.728 179.087 177.300 0.099 0.000 1.149 120 P CA 1.567 64.707 63.100 0.066 0.000 0.817 120 P CB -0.165 31.561 31.700 0.044 0.000 0.785 121 F N 0.993 120.937 119.950 -0.009 0.000 2.113 121 F HA -0.160 4.369 4.527 0.003 0.000 0.297 121 F C 2.125 177.924 175.800 -0.003 0.000 1.103 121 F CA 1.329 59.325 58.000 -0.008 0.000 1.248 121 F CB -0.627 38.326 39.000 -0.079 0.000 0.999 121 F HN -0.307 nan 8.300 nan 0.000 0.475 122 I N 0.876 121.506 120.570 0.099 0.000 2.226 122 I HA -0.275 3.897 4.170 0.003 0.000 0.245 122 I C 2.726 178.801 176.117 -0.070 0.000 1.100 122 I CA 1.498 62.797 61.300 -0.002 0.000 1.374 122 I CB -2.148 35.904 38.000 0.087 0.000 1.057 122 I HN 0.271 nan 8.210 nan 0.000 0.413 123 A N -0.022 122.787 122.820 -0.019 0.000 1.930 123 A HA -0.268 4.054 4.320 0.003 0.000 0.217 123 A C 2.357 179.924 177.584 -0.029 0.000 1.175 123 A CA 1.358 53.387 52.037 -0.014 0.000 0.627 123 A CB -1.037 17.973 19.000 0.017 0.000 0.815 123 A HN 0.467 nan 8.150 nan 0.000 0.443 124 Y N 0.194 120.382 120.300 -0.187 0.000 2.145 124 Y HA -0.158 4.394 4.550 0.003 0.000 0.286 124 Y C 1.976 177.708 175.900 -0.279 0.000 1.145 124 Y CA 1.720 59.686 58.100 -0.222 0.000 1.148 124 Y CB -0.491 37.812 38.460 -0.261 0.000 0.981 124 Y HN 0.237 nan 8.280 nan 0.000 0.507 125 L N 0.813 121.708 121.223 -0.547 0.000 2.012 125 L HA -0.216 4.125 4.340 0.003 0.000 0.210 125 L C 2.408 179.086 176.870 -0.320 0.000 1.073 125 L CA 2.478 56.981 54.840 -0.563 0.000 0.748 125 L CB -1.310 40.419 42.059 -0.551 0.000 0.891 125 L HN 0.400 nan 8.230 nan 0.000 0.431 126 Q N -0.363 119.316 119.800 -0.201 0.000 2.084 126 Q HA -0.250 4.092 4.340 0.003 0.000 0.202 126 Q C 2.421 178.360 176.000 -0.102 0.000 0.978 126 Q CA 1.891 57.630 55.803 -0.106 0.000 0.844 126 Q CB -0.281 28.424 28.738 -0.056 0.000 0.898 126 Q HN 0.395 nan 8.270 nan 0.000 0.426 127 R N -0.997 119.426 120.500 -0.128 0.000 2.092 127 R HA -0.021 4.321 4.340 0.003 0.000 0.231 127 R C 2.270 178.486 176.300 -0.141 0.000 1.119 127 R CA 1.534 57.573 56.100 -0.101 0.000 0.970 127 R CB -0.843 29.414 30.300 -0.071 0.000 0.864 127 R HN 0.426 nan 8.270 nan 0.000 0.440 128 C N -0.335 118.805 119.300 -0.267 0.000 2.425 128 C HA -0.007 4.454 4.460 0.003 0.000 0.277 128 C C 2.448 177.364 174.990 -0.123 0.000 1.280 128 C CA 0.486 59.355 59.018 -0.248 0.000 1.744 128 C CB -0.843 26.639 27.740 -0.428 0.000 1.989 128 C HN 0.489 nan 8.230 nan 0.000 0.491 129 I N 1.086 121.593 120.570 -0.105 0.000 2.361 129 I HA -0.180 3.992 4.170 0.003 0.000 0.251 129 I C 1.975 178.143 176.117 0.086 0.000 1.133 129 I CA 1.408 62.699 61.300 -0.016 0.000 1.413 129 I CB -0.460 37.512 38.000 -0.046 0.000 1.073 129 I HN 0.336 nan 8.210 nan 0.000 0.424 130 D N 1.045 121.466 120.400 0.036 0.000 2.178 130 D HA -0.146 4.495 4.640 0.003 0.000 0.201 130 D C 2.246 178.558 176.300 0.020 0.000 0.980 130 D CA 1.378 55.404 54.000 0.043 0.000 0.842 130 D CB -0.115 40.687 40.800 0.004 0.000 0.948 130 D HN 0.359 nan 8.370 nan 0.000 0.472 131 A N 0.561 123.381 122.820 0.001 0.000 1.933 131 A HA -0.124 4.198 4.320 0.003 0.000 0.218 131 A C 2.488 180.084 177.584 0.019 0.000 1.175 131 A CA 1.106 53.140 52.037 -0.004 0.000 0.628 131 A CB -0.606 18.383 19.000 -0.018 0.000 0.814 131 A HN 0.157 nan 8.150 nan 0.000 0.444 132 V N 0.005 119.956 119.914 0.061 0.000 2.358 132 V HA -0.162 3.960 4.120 0.003 0.000 0.246 132 V C 2.812 178.959 176.094 0.089 0.000 1.047 132 V CA 1.795 64.163 62.300 0.112 0.000 1.035 132 V CB -1.607 30.326 31.823 0.184 0.000 0.658 132 V HN 0.585 nan 8.190 nan 0.000 0.452 133 G N 0.180 109.021 108.800 0.068 0.000 2.442 133 G HA2 -0.274 3.688 3.960 0.003 0.000 0.219 133 G HA3 -0.274 3.688 3.960 0.003 0.000 0.219 133 G C 1.585 176.374 174.900 -0.186 0.000 1.141 133 G CA 1.236 46.180 45.100 -0.261 0.000 0.763 133 G HN 0.451 nan 8.290 nan 0.000 0.554 134 L N 1.361 122.533 121.223 -0.086 0.000 2.046 134 L HA 0.168 4.510 4.340 0.003 0.000 0.208 134 L C 3.053 179.886 176.870 -0.063 0.000 1.077 134 L CA 2.126 56.921 54.840 -0.076 0.000 0.747 134 L CB -0.815 41.212 42.059 -0.053 0.000 0.896 134 L HN 0.232 nan 8.230 nan 0.000 0.432 135 A N -0.888 121.911 122.820 -0.034 0.000 1.883 135 A HA -0.320 4.002 4.320 0.003 0.000 0.217 135 A C 2.338 179.911 177.584 -0.019 0.000 1.186 135 A CA 1.981 54.013 52.037 -0.008 0.000 0.624 135 A CB -0.861 18.151 19.000 0.020 0.000 0.822 135 A HN 0.681 nan 8.150 nan 0.000 0.444 136 Q N -0.770 118.991 119.800 -0.064 0.000 2.096 136 Q HA -0.300 4.042 4.340 0.003 0.000 0.204 136 Q C 2.299 178.249 176.000 -0.082 0.000 0.982 136 Q CA 2.072 57.820 55.803 -0.092 0.000 0.850 136 Q CB -0.220 28.376 28.738 -0.235 0.000 0.901 136 Q HN 0.819 nan 8.270 nan 0.000 0.422 137 Q N -0.056 119.679 119.800 -0.108 0.000 2.084 137 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 137 Q C 2.143 178.129 176.000 -0.024 0.000 0.978 137 Q CA 2.097 57.853 55.803 -0.079 0.000 0.844 137 Q CB -0.044 28.634 28.738 -0.100 0.000 0.898 137 Q HN 0.493 nan 8.270 nan 0.000 0.426 138 V N -2.105 117.800 119.914 -0.013 0.000 2.515 138 V HA -0.170 3.952 4.120 0.003 0.000 0.250 138 V C 2.331 178.530 176.094 0.175 0.000 1.058 138 V CA 1.389 63.726 62.300 0.062 0.000 1.064 138 V CB -0.929 30.917 31.823 0.038 0.000 0.675 138 V HN 0.267 nan 8.190 nan 0.000 0.461 139 I N 1.368 121.995 120.570 0.095 0.000 2.226 139 I HA -0.141 4.031 4.170 0.003 0.000 0.245 139 I C 2.665 178.825 176.117 0.073 0.000 1.100 139 I CA 1.816 63.166 61.300 0.084 0.000 1.374 139 I CB -1.790 36.243 38.000 0.056 0.000 1.057 139 I HN 0.546 nan 8.210 nan 0.000 0.413 140 N N 0.131 118.863 118.700 0.054 0.000 2.142 140 N HA -0.129 4.612 4.740 0.003 0.000 0.186 140 N C 1.757 177.308 175.510 0.069 0.000 1.023 140 N CA 1.138 54.212 53.050 0.041 0.000 0.852 140 N CB -0.433 38.061 38.487 0.012 0.000 0.998 140 N HN 0.497 nan 8.380 nan 0.000 0.424 141 E N 0.568 120.837 120.200 0.115 0.000 2.333 141 E HA -0.114 4.238 4.350 0.003 0.000 0.198 141 E C 1.715 178.454 176.600 0.231 0.000 1.007 141 E CA 0.185 56.697 56.400 0.186 0.000 0.845 141 E CB -0.107 29.737 29.700 0.239 0.000 0.766 141 E HN 0.212 nan 8.360 nan 0.000 0.507 142 L N 1.513 122.829 121.223 0.155 0.000 2.217 142 L HA -0.110 4.232 4.340 0.003 0.000 0.211 142 L C 1.557 178.396 176.870 -0.051 0.000 1.107 142 L CA 1.444 56.261 54.840 -0.039 0.000 0.783 142 L CB -0.246 41.783 42.059 -0.051 0.000 0.919 142 L HN -0.108 nan 8.230 nan 0.000 0.442 143 D N 0.283 120.682 120.400 -0.001 0.000 2.116 143 D HA -0.229 4.412 4.640 0.003 0.000 0.193 143 D C 1.965 178.256 176.300 -0.014 0.000 0.998 143 D CA 1.716 55.711 54.000 -0.008 0.000 0.836 143 D CB -0.305 40.499 40.800 0.007 0.000 0.951 143 D HN 0.604 nan 8.370 nan 0.000 0.449 144 D N 0.737 121.142 120.400 0.007 0.000 2.133 144 D HA -0.175 4.467 4.640 0.003 0.000 0.195 144 D C 2.103 178.391 176.300 -0.019 0.000 0.997 144 D CA 1.193 55.199 54.000 0.010 0.000 0.840 144 D CB -0.685 40.142 40.800 0.046 0.000 0.947 144 D HN 0.062 nan 8.370 nan 0.000 0.452 145 L N 0.106 121.291 121.223 -0.063 0.000 2.217 145 L HA 0.189 4.530 4.340 0.003 0.000 0.211 145 L C 2.900 179.706 176.870 -0.106 0.000 1.107 145 L CA 1.847 56.611 54.840 -0.126 0.000 0.783 145 L CB -0.317 41.547 42.059 -0.324 0.000 0.919 145 L HN 0.446 nan 8.230 nan 0.000 0.442 146 L N -1.878 119.292 121.223 -0.088 0.000 2.395 146 L HA 0.308 4.650 4.340 0.003 0.000 0.218 146 L C 1.449 178.295 176.870 -0.040 0.000 1.130 146 L CA 1.516 56.318 54.840 -0.063 0.000 0.826 146 L CB -1.945 40.082 42.059 -0.053 0.000 0.941 146 L HN 0.389 nan 8.230 nan 0.000 0.451 152 G N 1.079 109.880 108.800 0.001 0.000 2.509 152 G HA2 -0.085 3.876 3.960 0.003 0.000 0.218 152 G HA3 -0.085 3.876 3.960 0.003 0.000 0.218 152 G C 1.476 176.386 174.900 0.018 0.000 1.124 152 G CA 1.044 46.149 45.100 0.008 0.000 0.776 152 G HN 0.549 nan 8.290 nan 0.000 0.547 153 R N 0.814 121.324 120.500 0.017 0.000 2.170 153 R HA -0.127 4.214 4.340 0.003 0.000 0.242 153 R C 2.531 178.869 176.300 0.062 0.000 1.145 153 R CA 1.529 57.651 56.100 0.037 0.000 0.984 153 R CB -0.255 30.061 30.300 0.028 0.000 0.869 153 R HN 0.756 nan 8.270 nan 0.000 0.455 154 E N 0.376 120.592 120.200 0.027 0.000 2.118 154 E HA -0.161 4.191 4.350 0.003 0.000 0.195 154 E C 1.777 178.441 176.600 0.106 0.000 0.992 154 E CA 1.486 57.907 56.400 0.034 0.000 0.804 154 E CB -0.370 29.318 29.700 -0.020 0.000 0.741 154 E HN 0.073 nan 8.360 nan 0.000 0.458 155 V N 1.469 121.428 119.914 0.073 0.000 2.358 155 V HA -0.283 3.839 4.120 0.003 0.000 0.246 155 V C 2.264 178.408 176.094 0.083 0.000 1.047 155 V CA 2.104 64.446 62.300 0.070 0.000 1.035 155 V CB -0.651 31.196 31.823 0.041 0.000 0.658 155 V HN 0.473 nan 8.190 nan 0.000 0.452 156 D N -1.068 119.383 120.400 0.084 0.000 2.117 156 D HA -0.223 4.419 4.640 0.003 0.000 0.197 156 D C 2.013 178.369 176.300 0.092 0.000 0.987 156 D CA 1.484 55.526 54.000 0.070 0.000 0.829 156 D CB -0.285 40.551 40.800 0.061 0.000 0.961 156 D HN 0.505 nan 8.370 nan 0.000 0.460 157 F N 0.660 120.608 119.950 -0.004 0.000 2.095 157 F HA -0.122 4.408 4.527 0.006 0.000 0.298 157 F C 2.317 178.114 175.800 -0.005 0.000 1.104 157 F CA 1.754 59.751 58.000 -0.005 0.000 1.232 157 F CB -0.497 38.500 39.000 -0.005 0.000 0.987 157 F HN 0.048 nan 8.300 nan 0.000 0.475 158 V N 0.385 120.434 119.914 0.226 0.000 2.358 158 V HA -0.279 3.843 4.120 0.003 0.000 0.246 158 V C 2.712 178.810 176.094 0.006 0.000 1.047 158 V CA 1.632 64.000 62.300 0.114 0.000 1.035 158 V CB -1.495 30.409 31.823 0.134 0.000 0.658 158 V HN 0.497 nan 8.190 nan 0.000 0.452 159 A N -0.341 122.486 122.820 0.012 0.000 1.908 159 A HA -0.195 4.127 4.320 0.003 0.000 0.218 159 A C 1.583 179.136 177.584 -0.051 0.000 1.181 159 A CA 1.367 53.397 52.037 -0.012 0.000 0.627 159 A CB -0.337 18.663 19.000 -0.001 0.000 0.818 159 A HN 0.562 nan 8.150 nan 0.000 0.445 163 N N 1.907 120.580 118.700 -0.046 0.000 2.120 163 N HA -0.134 4.607 4.740 0.003 0.000 0.188 163 N C 1.479 176.963 175.510 -0.043 0.000 1.024 163 N CA 1.492 54.518 53.050 -0.040 0.000 0.852 163 N CB -0.085 38.378 38.487 -0.041 0.000 1.003 163 N HN 0.402 nan 8.380 nan 0.000 0.424 164 E N 0.650 120.814 120.200 -0.059 0.000 2.077 164 E HA -0.130 4.222 4.350 0.003 0.000 0.193 164 E C 2.008 178.581 176.600 -0.044 0.000 0.989 164 E CA 0.475 56.840 56.400 -0.058 0.000 0.800 164 E CB -0.285 29.365 29.700 -0.082 0.000 0.746 164 E HN 0.194 nan 8.360 nan 0.000 0.452 165 L N 1.873 123.070 121.223 -0.043 0.000 2.056 165 L HA -0.144 4.198 4.340 0.003 0.000 0.207 165 L C 1.506 178.365 176.870 -0.019 0.000 1.078 165 L CA 1.802 56.625 54.840 -0.028 0.000 0.749 165 L CB -0.437 41.608 42.059 -0.024 0.000 0.901 165 L HN -0.099 nan 8.230 nan 0.000 0.433 166 D N -0.286 120.103 120.400 -0.019 0.000 2.149 166 D HA -0.202 4.439 4.640 0.003 0.000 0.198 166 D C 2.330 178.624 176.300 -0.011 0.000 0.990 166 D CA 1.689 55.682 54.000 -0.012 0.000 0.839 166 D CB -0.131 40.662 40.800 -0.012 0.000 0.948 166 D HN 0.424 nan 8.370 nan 0.000 0.460 167 I N 0.469 121.029 120.570 -0.016 0.000 2.179 167 I HA -0.227 3.944 4.170 0.003 0.000 0.242 167 I C 2.336 178.447 176.117 -0.010 0.000 1.088 167 I CA 0.801 62.093 61.300 -0.013 0.000 1.357 167 I CB -0.100 37.889 38.000 -0.018 0.000 1.051 167 I HN -0.033 nan 8.210 nan 0.000 0.409 168 I N 0.389 120.951 120.570 -0.013 0.000 2.252 168 I HA -0.261 3.911 4.170 0.003 0.000 0.245 168 I C 2.368 178.483 176.117 -0.002 0.000 1.102 168 I CA 1.424 62.717 61.300 -0.011 0.000 1.385 168 I CB -0.387 37.602 38.000 -0.018 0.000 1.064 168 I HN 0.243 nan 8.210 nan 0.000 0.414 169 E N 0.437 120.637 120.200 -0.000 0.000 2.150 169 E HA -0.263 4.089 4.350 0.003 0.000 0.193 169 E C 2.037 178.646 176.600 0.015 0.000 0.985 169 E CA 0.986 57.392 56.400 0.010 0.000 0.814 169 E CB -0.037 29.667 29.700 0.008 0.000 0.752 169 E HN 0.467 nan 8.360 nan 0.000 0.466 170 E N 0.817 121.023 120.200 0.009 0.000 2.047 170 E HA -0.211 4.140 4.350 0.003 0.000 0.191 170 E C 1.360 177.970 176.600 0.016 0.000 0.987 170 E CA 1.327 57.733 56.400 0.009 0.000 0.799 170 E CB 0.176 29.877 29.700 0.003 0.000 0.752 170 E HN 0.127 nan 8.360 nan 0.000 0.449 171 D N -0.237 120.172 120.400 0.015 0.000 2.097 171 D HA -0.153 4.489 4.640 0.003 0.000 0.195 171 D C 2.179 178.507 176.300 0.047 0.000 0.989 171 D CA 2.211 56.224 54.000 0.022 0.000 0.827 171 D CB -0.732 40.076 40.800 0.013 0.000 0.966 171 D HN 0.366 nan 8.370 nan 0.000 0.456 172 T N -0.948 113.639 114.554 0.055 0.000 2.788 172 T HA -0.149 4.203 4.350 0.003 0.000 0.268 172 T C 1.436 176.222 174.700 0.143 0.000 1.044 172 T CA 1.243 63.414 62.100 0.120 0.000 1.139 172 T CB -0.274 68.642 68.868 0.080 0.000 0.867 172 T HN -0.099 nan 8.240 nan 0.000 0.454 173 D N 1.853 122.298 120.400 0.076 0.000 2.097 173 D HA -0.072 4.569 4.640 0.003 0.000 0.195 173 D C 1.974 178.287 176.300 0.022 0.000 0.989 173 D CA 1.352 55.381 54.000 0.048 0.000 0.827 173 D CB -0.536 40.280 40.800 0.026 0.000 0.966 173 D HN 0.407 nan 8.370 nan 0.000 0.456 174 D N 0.329 120.741 120.400 0.021 0.000 2.097 174 D HA -0.095 4.546 4.640 0.003 0.000 0.195 174 D C 2.342 178.639 176.300 -0.004 0.000 0.989 174 D CA 0.458 54.462 54.000 0.006 0.000 0.827 174 D CB -0.423 40.383 40.800 0.009 0.000 0.966 174 D HN 0.223 nan 8.370 nan 0.000 0.456 175 L N 0.279 121.516 121.223 0.023 0.000 2.093 175 L HA -0.163 4.178 4.340 0.003 0.000 0.208 175 L C 2.587 179.375 176.870 -0.136 0.000 1.085 175 L CA 0.968 55.812 54.840 0.007 0.000 0.755 175 L CB -0.382 41.748 42.059 0.118 0.000 0.904 175 L HN 0.056 nan 8.230 nan 0.000 0.435 176 Q N 0.522 120.210 119.800 -0.186 0.000 2.084 176 Q HA -0.197 4.144 4.340 0.003 0.000 0.202 176 Q C 2.326 178.188 176.000 -0.230 0.000 0.978 176 Q CA 1.505 57.050 55.803 -0.429 0.000 0.844 176 Q CB 0.028 28.631 28.738 -0.225 0.000 0.898 176 Q HN 0.510 nan 8.270 nan 0.000 0.426 177 I N -0.002 120.500 120.570 -0.114 0.000 2.179 177 I HA -0.331 3.840 4.170 0.003 0.000 0.242 177 I C 2.605 178.686 176.117 -0.060 0.000 1.088 177 I CA 1.221 62.479 61.300 -0.071 0.000 1.357 177 I CB -0.388 37.586 38.000 -0.044 0.000 1.051 177 I HN 0.161 nan 8.210 nan 0.000 0.409 178 Q N 0.194 119.960 119.800 -0.056 0.000 2.096 178 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 178 Q C 2.185 178.158 176.000 -0.044 0.000 0.982 178 Q CA 1.584 57.366 55.803 -0.035 0.000 0.850 178 Q CB -0.990 27.733 28.738 -0.025 0.000 0.901 178 Q HN 0.522 nan 8.270 nan 0.000 0.422 179 L N 0.612 121.777 121.223 -0.097 0.000 2.046 179 L HA -0.101 4.241 4.340 0.003 0.000 0.208 179 L C 2.344 179.169 176.870 -0.076 0.000 1.077 179 L CA 1.923 56.700 54.840 -0.105 0.000 0.747 179 L CB -0.405 41.521 42.059 -0.221 0.000 0.896 179 L HN 0.153 nan 8.230 nan 0.000 0.432 180 R N -1.048 119.415 120.500 -0.063 0.000 2.115 180 R HA -0.142 4.200 4.340 0.003 0.000 0.230 180 R C 2.416 178.780 176.300 0.106 0.000 1.111 180 R CA 1.320 57.448 56.100 0.048 0.000 0.976 180 R CB -0.371 29.985 30.300 0.093 0.000 0.870 180 R HN 0.363 nan 8.270 nan 0.000 0.445 181 R N 1.192 121.728 120.500 0.059 0.000 2.081 181 R HA -0.166 4.175 4.340 0.003 0.000 0.235 181 R C 2.062 178.444 176.300 0.136 0.000 1.131 181 R CA 1.647 57.809 56.100 0.104 0.000 0.960 181 R CB 0.020 30.351 30.300 0.050 0.000 0.856 181 R HN 0.284 nan 8.270 nan 0.000 0.436 182 Q N 0.007 119.845 119.800 0.063 0.000 2.119 182 Q HA -0.165 4.177 4.340 0.003 0.000 0.201 182 Q C 2.086 178.105 176.000 0.032 0.000 0.972 182 Q CA 1.214 57.041 55.803 0.039 0.000 0.847 182 Q CB -0.083 28.659 28.738 0.007 0.000 0.903 182 Q HN 0.242 nan 8.270 nan 0.000 0.433 183 L N 0.072 121.303 121.223 0.012 0.000 2.056 183 L HA -0.140 4.202 4.340 0.003 0.000 0.207 183 L C 1.977 178.900 176.870 0.087 0.000 1.078 183 L CA 1.570 56.383 54.840 -0.045 0.000 0.749 183 L CB -0.761 41.133 42.059 -0.276 0.000 0.901 183 L HN 0.150 nan 8.230 nan 0.000 0.433 184 F N 0.668 120.648 119.950 0.050 0.000 2.120 184 F HA -0.245 4.284 4.527 0.003 0.000 0.300 184 F C 2.299 178.124 175.800 0.043 0.000 1.095 184 F CA 1.586 59.642 58.000 0.093 0.000 1.249 184 F CB -0.741 38.314 39.000 0.091 0.000 0.995 184 F HN 0.170 nan 8.300 nan 0.000 0.480 185 A N -0.153 122.657 122.820 -0.017 0.000 2.015 185 A HA -0.068 4.254 4.320 0.003 0.000 0.219 185 A C 2.168 179.684 177.584 -0.113 0.000 1.163 185 A CA 1.510 53.480 52.037 -0.112 0.000 0.646 185 A CB -0.907 18.084 19.000 -0.016 0.000 0.806 185 A HN 0.479 nan 8.150 nan 0.000 0.448 186 L N -1.009 120.172 121.223 -0.070 0.000 2.567 186 L HA 0.030 4.372 4.340 0.003 0.000 0.225 186 L C 1.983 178.817 176.870 -0.061 0.000 1.119 186 L CA 0.171 54.976 54.840 -0.059 0.000 0.871 186 L CB -0.300 41.733 42.059 -0.043 0.000 1.036 186 L HN 0.441 nan 8.230 nan 0.000 0.459 187 E N 0.645 120.802 120.200 -0.072 0.000 2.097 187 E HA -0.241 4.111 4.350 0.003 0.000 0.196 187 E C 2.203 178.776 176.600 -0.045 0.000 1.000 187 E CA 1.767 58.147 56.400 -0.034 0.000 0.804 187 E CB -0.083 29.614 29.700 -0.005 0.000 0.740 187 E HN 0.519 nan 8.360 nan 0.000 0.454 188 S N 1.148 116.799 115.700 -0.082 0.000 2.465 188 S HA -0.196 4.276 4.470 0.003 0.000 0.241 188 S C 1.676 176.252 174.600 -0.040 0.000 1.000 188 S CA 1.437 59.599 58.200 -0.063 0.000 0.964 188 S CB -0.354 62.798 63.200 -0.080 0.000 0.763 188 S HN 0.483 nan 8.310 nan 0.000 0.512 189 E N 0.304 120.481 120.200 -0.037 0.000 2.498 189 E HA 0.337 4.689 4.350 0.003 0.000 0.203 189 E C 0.176 176.766 176.600 -0.017 0.000 1.013 189 E CA -0.336 56.048 56.400 -0.026 0.000 0.927 189 E CB -0.007 29.677 29.700 -0.027 0.000 1.012 189 E HN 0.468 nan 8.360 nan 0.000 0.482 190 L N 0.913 122.129 121.223 -0.013 0.000 2.303 190 L HA 0.361 4.702 4.340 0.003 0.000 0.266 190 L C 0.187 177.060 176.870 0.005 0.000 1.011 190 L CA -1.306 53.532 54.840 -0.004 0.000 0.818 190 L CB 1.492 43.549 42.059 -0.003 0.000 1.326 190 L HN 0.058 nan 8.230 nan 0.000 0.435 191 N N 1.948 120.654 118.700 0.009 0.000 2.513 191 N HA 0.089 4.830 4.740 0.003 0.000 0.268 191 N C -1.864 173.664 175.510 0.030 0.000 1.180 191 N CA -1.181 51.877 53.050 0.014 0.000 0.948 191 N CB 1.742 40.233 38.487 0.007 0.000 1.083 191 N HN 0.335 nan 8.380 nan 0.000 0.455 192 P HA -0.135 nan 4.420 nan 0.000 0.216 192 P C 1.517 178.860 177.300 0.071 0.000 1.150 192 P CA 0.907 64.039 63.100 0.054 0.000 0.837 192 P CB 0.279 32.005 31.700 0.043 0.000 0.786 193 V N 1.136 121.084 119.914 0.058 0.000 2.343 193 V HA -0.208 3.914 4.120 0.003 0.000 0.247 193 V C 2.197 178.353 176.094 0.103 0.000 1.051 193 V CA 2.263 64.606 62.300 0.072 0.000 1.036 193 V CB -1.348 30.500 31.823 0.041 0.000 0.654 193 V HN 0.056 nan 8.190 nan 0.000 0.451 194 D N -0.059 120.387 120.400 0.076 0.000 2.144 194 D HA -0.066 4.575 4.640 0.003 0.000 0.199 194 D C 1.201 177.574 176.300 0.121 0.000 0.984 194 D CA 0.653 54.712 54.000 0.098 0.000 0.834 194 D CB -0.406 40.423 40.800 0.049 0.000 0.955 194 D HN 0.292 nan 8.370 nan 0.000 0.465 198 L N 0.008 121.220 121.223 -0.017 0.000 2.046 198 L HA -0.198 4.144 4.340 0.003 0.000 0.208 198 L C 1.991 178.702 176.870 -0.265 0.000 1.077 198 L CA 1.894 56.631 54.840 -0.172 0.000 0.747 198 L CB -0.751 41.198 42.059 -0.183 0.000 0.896 198 L HN 0.241 nan 8.230 nan 0.000 0.432 199 Y N 0.388 120.609 120.300 -0.133 0.000 2.165 199 Y HA -0.279 4.272 4.550 0.003 0.000 0.286 199 Y C 2.622 178.344 175.900 -0.296 0.000 1.155 199 Y CA 1.443 59.449 58.100 -0.157 0.000 1.164 199 Y CB -0.404 37.990 38.460 -0.110 0.000 0.978 199 Y HN 0.041 nan 8.280 nan 0.000 0.513 200 K N -0.791 119.414 120.400 -0.326 0.000 2.103 200 K HA -0.151 4.170 4.320 0.003 0.000 0.207 200 K C 2.022 177.957 176.600 -1.108 0.000 1.048 200 K CA 1.876 57.660 56.287 -0.837 0.000 0.930 200 K CB -0.332 31.483 32.500 -1.140 0.000 0.716 200 K HN 0.237 nan 8.250 nan 0.000 0.444 201 T N 1.337 115.432 114.554 -0.765 0.000 2.777 201 T HA -0.066 4.286 4.350 0.003 0.000 0.266 201 T C 1.825 176.577 174.700 0.086 0.000 1.040 201 T CA 1.022 62.981 62.100 -0.236 0.000 1.141 201 T CB -0.137 68.668 68.868 -0.106 0.000 0.868 201 T HN 0.130 nan 8.240 nan 0.000 0.444 202 I N 0.979 121.584 120.570 0.059 0.000 2.226 202 I HA -0.171 4.001 4.170 0.003 0.000 0.245 202 I C 2.775 179.005 176.117 0.188 0.000 1.100 202 I CA 1.378 62.793 61.300 0.191 0.000 1.374 202 I CB -0.364 37.656 38.000 0.033 0.000 1.057 202 I HN 0.345 nan 8.210 nan 0.000 0.413 203 E N 0.741 120.954 120.200 0.022 0.000 2.038 203 E HA -0.249 4.103 4.350 0.003 0.000 0.195 203 E C 2.211 178.901 176.600 0.149 0.000 1.000 203 E CA 1.608 58.025 56.400 0.029 0.000 0.803 203 E CB -0.110 29.518 29.700 -0.119 0.000 0.750 203 E HN 0.433 nan 8.360 nan 0.000 0.448 204 W N 0.572 121.922 121.300 0.083 0.000 2.338 204 W HA -0.146 4.516 4.660 0.003 0.000 0.304 204 W C 2.321 178.877 176.519 0.062 0.000 1.212 204 W CA 0.510 57.895 57.345 0.067 0.000 1.264 204 W CB -1.133 28.366 29.460 0.064 0.000 1.142 204 W HN 0.061 nan 8.180 nan 0.000 0.512 205 V N 0.742 120.841 119.914 0.308 0.000 2.295 205 V HA -0.220 3.902 4.120 0.003 0.000 0.246 205 V C 2.588 178.676 176.094 -0.011 0.000 1.049 205 V CA 2.253 64.613 62.300 0.100 0.000 1.024 205 V CB -1.570 30.235 31.823 -0.031 0.000 0.648 205 V HN 0.250 nan 8.190 nan 0.000 0.447 206 G N 0.057 108.916 108.800 0.099 0.000 2.442 206 G HA2 -0.194 3.767 3.960 0.003 0.000 0.219 206 G HA3 -0.194 3.767 3.960 0.003 0.000 0.219 206 G C 1.625 176.568 174.900 0.073 0.000 1.141 206 G CA 0.956 46.116 45.100 0.100 0.000 0.763 206 G HN 0.604 nan 8.290 nan 0.000 0.554 207 G N 0.844 109.714 108.800 0.117 0.000 2.462 207 G HA2 -0.163 3.799 3.960 0.003 0.000 0.220 207 G HA3 -0.163 3.799 3.960 0.003 0.000 0.220 207 G C 1.768 176.705 174.900 0.062 0.000 1.121 207 G CA 0.777 45.941 45.100 0.106 0.000 0.758 207 G HN 0.454 nan 8.290 nan 0.000 0.559 208 L N 0.484 121.731 121.223 0.039 0.000 2.046 208 L HA -0.071 4.271 4.340 0.003 0.000 0.208 208 L C 3.378 180.249 176.870 0.002 0.000 1.077 208 L CA 1.154 56.000 54.840 0.010 0.000 0.747 208 L CB -0.393 41.656 42.059 -0.017 0.000 0.896 208 L HN 0.295 nan 8.230 nan 0.000 0.432 209 A N -0.370 122.440 122.820 -0.017 0.000 1.930 209 A HA -0.195 4.127 4.320 0.003 0.000 0.217 209 A C 1.889 179.479 177.584 0.010 0.000 1.175 209 A CA 1.719 53.748 52.037 -0.014 0.000 0.627 209 A CB -0.442 18.535 19.000 -0.038 0.000 0.815 209 A HN 0.339 nan 8.150 nan 0.000 0.443 210 D N 0.249 120.663 120.400 0.024 0.000 2.117 210 D HA -0.123 4.519 4.640 0.003 0.000 0.197 210 D C 1.898 178.216 176.300 0.031 0.000 0.987 210 D CA 1.072 55.091 54.000 0.032 0.000 0.829 210 D CB -0.337 40.490 40.800 0.045 0.000 0.961 210 D HN 0.461 nan 8.370 nan 0.000 0.460 211 L N 0.530 121.773 121.223 0.032 0.000 2.056 211 L HA -0.092 4.250 4.340 0.003 0.000 0.207 211 L C 2.515 179.404 176.870 0.032 0.000 1.078 211 L CA 1.032 55.891 54.840 0.033 0.000 0.749 211 L CB -0.417 41.661 42.059 0.032 0.000 0.901 211 L HN -0.031 nan 8.230 nan 0.000 0.433 212 A N -0.180 122.657 122.820 0.028 0.000 1.933 212 A HA -0.249 4.072 4.320 0.003 0.000 0.218 212 A C 2.299 179.897 177.584 0.024 0.000 1.175 212 A CA 1.987 54.041 52.037 0.028 0.000 0.628 212 A CB -0.635 18.380 19.000 0.024 0.000 0.814 212 A HN 0.338 nan 8.150 nan 0.000 0.444 213 E N -0.079 120.133 120.200 0.021 0.000 2.110 213 E HA -0.174 4.178 4.350 0.003 0.000 0.193 213 E C 2.231 178.846 176.600 0.025 0.000 0.988 213 E CA 1.442 57.854 56.400 0.019 0.000 0.804 213 E CB -0.474 29.236 29.700 0.017 0.000 0.745 213 E HN 0.758 nan 8.360 nan 0.000 0.458 214 R N -0.453 120.063 120.500 0.028 0.000 2.148 214 R HA -0.013 4.328 4.340 0.003 0.000 0.227 214 R C 2.514 178.834 176.300 0.034 0.000 1.103 214 R CA 1.214 57.331 56.100 0.030 0.000 0.983 214 R CB -0.351 29.966 30.300 0.030 0.000 0.874 214 R HN 0.262 nan 8.270 nan 0.000 0.451 215 V N 0.100 120.036 119.914 0.038 0.000 2.295 215 V HA -0.171 3.950 4.120 0.003 0.000 0.246 215 V C 2.365 178.487 176.094 0.048 0.000 1.049 215 V CA 2.192 64.518 62.300 0.044 0.000 1.024 215 V CB -0.864 30.989 31.823 0.050 0.000 0.648 215 V HN 0.521 nan 8.190 nan 0.000 0.447 216 G N -0.900 107.926 108.800 0.044 0.000 2.422 216 G HA2 -0.200 3.761 3.960 0.003 0.000 0.218 216 G HA3 -0.200 3.761 3.960 0.003 0.000 0.218 216 G C 1.827 176.761 174.900 0.057 0.000 1.140 216 G CA 1.079 46.211 45.100 0.054 0.000 0.775 216 G HN 0.502 nan 8.290 nan 0.000 0.545 217 S N 0.289 116.014 115.700 0.042 0.000 2.368 217 S HA -0.105 4.367 4.470 0.003 0.000 0.225 217 S C 2.362 176.985 174.600 0.038 0.000 1.030 217 S CA 1.392 59.614 58.200 0.038 0.000 0.999 217 S CB -0.172 63.045 63.200 0.029 0.000 0.844 217 S HN 0.378 nan 8.310 nan 0.000 0.459 218 R N 1.321 121.843 120.500 0.036 0.000 2.096 218 R HA 0.034 4.376 4.340 0.003 0.000 0.235 218 R C 1.805 178.125 176.300 0.033 0.000 1.127 218 R CA 1.246 57.364 56.100 0.030 0.000 0.968 218 R CB -0.938 29.378 30.300 0.027 0.000 0.861 218 R HN 0.293 nan 8.270 nan 0.000 0.440 219 L N 0.824 122.077 121.223 0.050 0.000 2.093 219 L HA -0.044 4.297 4.340 0.003 0.000 0.208 219 L C 2.427 179.330 176.870 0.055 0.000 1.085 219 L CA 2.097 56.970 54.840 0.056 0.000 0.755 219 L CB -0.725 41.399 42.059 0.108 0.000 0.904 219 L HN 0.387 nan 8.230 nan 0.000 0.435 220 E N -0.195 120.049 120.200 0.073 0.000 2.110 220 E HA -0.145 4.207 4.350 0.003 0.000 0.193 220 E C 1.172 177.794 176.600 0.036 0.000 0.988 220 E CA 0.354 56.795 56.400 0.069 0.000 0.804 220 E CB 0.055 29.797 29.700 0.070 0.000 0.745 220 E HN 0.331 nan 8.360 nan 0.000 0.458 224 A N 0.508 123.326 122.820 -0.003 0.000 2.119 224 A HA -0.022 4.300 4.320 0.003 0.000 0.217 224 A C 1.978 179.560 177.584 -0.003 0.000 1.153 224 A CA 1.012 53.050 52.037 0.002 0.000 0.692 224 A CB -0.369 18.636 19.000 0.008 0.000 0.799 224 A HN 0.347 nan 8.150 nan 0.000 0.458 225 R N -1.335 119.161 120.500 -0.007 0.000 2.339 225 R HA 0.342 4.684 4.340 0.003 0.000 0.199 225 R C 0.579 176.874 176.300 -0.008 0.000 1.018 225 R CA 0.728 56.824 56.100 -0.006 0.000 1.036 225 R CB -0.776 29.520 30.300 -0.006 0.000 0.899 225 R HN 0.781 nan 8.270 nan 0.000 0.473 226 V N 0.000 119.906 119.914 -0.013 0.000 2.409 226 V HA 0.000 4.122 4.120 0.003 0.000 0.244 226 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 226 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556