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 1bi3_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEEEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEAXR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGVXXX XXXXPGTRVI DATA SEQUENCE DAATSMPRKV RIVQINEIFQ VETDQFTQLL DADIRVGSEV EIVDXXXHIT DATA SEQUENCE LSHNGKDVEL LDDLAHTIRI EE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.958 176.870 0.146 0.000 1.165 4 L CA 0.000 54.893 54.840 0.089 0.000 0.813 4 L CB 0.000 42.090 42.059 0.052 0.000 0.961 5 V N 1.794 121.721 119.914 0.023 0.000 2.248 5 V HA 0.225 4.344 4.120 -0.000 0.000 0.309 5 V C 0.300 176.250 176.094 -0.241 0.000 1.722 5 V CA -0.523 61.667 62.300 -0.183 0.000 1.693 5 V CB -1.107 30.631 31.823 -0.141 0.000 1.470 5 V HN 0.786 nan 8.190 nan 0.000 0.518 6 D N 1.393 121.727 120.400 -0.111 0.000 2.304 6 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 6 D C 1.357 177.641 176.300 -0.026 0.000 1.089 6 D CA 0.079 54.057 54.000 -0.036 0.000 0.910 6 D CB 2.117 42.950 40.800 0.056 0.000 1.199 6 D HN 0.268 nan 8.370 nan 0.000 0.426 7 T N 0.466 115.023 114.554 0.005 0.000 2.896 7 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 7 T C 1.878 176.671 174.700 0.155 0.000 1.050 7 T CA 0.967 63.116 62.100 0.082 0.000 1.140 7 T CB -0.080 68.788 68.868 -0.000 0.000 0.877 7 T HN 0.373 nan 8.240 nan 0.000 0.457 8 T N 2.372 116.958 114.554 0.053 0.000 2.708 8 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 8 T C 1.934 176.736 174.700 0.170 0.000 1.037 8 T CA 1.260 63.401 62.100 0.068 0.000 1.146 8 T CB -0.285 68.597 68.868 0.023 0.000 0.865 8 T HN 0.523 nan 8.240 nan 0.000 0.435 9 E N 0.619 120.931 120.200 0.186 0.000 2.077 9 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 9 E C 2.172 178.930 176.600 0.263 0.000 0.989 9 E CA 0.959 57.492 56.400 0.223 0.000 0.800 9 E CB -0.244 29.643 29.700 0.311 0.000 0.746 9 E HN 0.453 nan 8.360 nan 0.000 0.452 10 M N -0.127 119.681 119.600 0.347 0.000 2.117 10 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 10 M C 1.730 178.139 176.300 0.181 0.000 1.065 10 M CA 1.606 57.072 55.300 0.277 0.000 1.114 10 M CB -0.076 32.673 32.600 0.248 0.000 1.361 10 M HN 0.082 nan 8.290 nan 0.000 0.408 11 Y N 0.743 121.085 120.300 0.071 0.000 2.163 11 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 11 Y C 2.150 178.084 175.900 0.056 0.000 1.136 11 Y CA 1.794 59.925 58.100 0.052 0.000 1.147 11 Y CB -0.653 37.831 38.460 0.041 0.000 0.987 11 Y HN 0.215 nan 8.280 nan 0.000 0.509 12 L N -0.197 121.154 121.223 0.214 0.000 2.046 12 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 12 L C 2.493 179.438 176.870 0.124 0.000 1.077 12 L CA 1.940 56.869 54.840 0.149 0.000 0.747 12 L CB -0.550 41.582 42.059 0.122 0.000 0.896 12 L HN 0.230 nan 8.230 nan 0.000 0.432 13 R N -0.579 119.969 120.500 0.080 0.000 2.148 13 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 13 R C 1.851 178.185 176.300 0.058 0.000 1.103 13 R CA 1.696 57.813 56.100 0.027 0.000 0.983 13 R CB -1.430 28.834 30.300 -0.061 0.000 0.874 13 R HN 0.073 nan 8.270 nan 0.000 0.451 14 T N 1.089 115.663 114.554 0.034 0.000 2.812 14 T HA 0.091 4.441 4.350 -0.000 0.000 0.264 14 T C 1.811 176.528 174.700 0.030 0.000 1.042 14 T CA 1.432 63.531 62.100 -0.002 0.000 1.140 14 T CB -0.182 68.632 68.868 -0.089 0.000 0.870 14 T HN 0.134 nan 8.240 nan 0.000 0.445 15 I N -0.002 120.601 120.570 0.056 0.000 2.179 15 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 15 I C 2.256 178.417 176.117 0.073 0.000 1.088 15 I CA 1.452 62.786 61.300 0.056 0.000 1.357 15 I CB -0.385 37.661 38.000 0.075 0.000 1.051 15 I HN 0.197 nan 8.210 nan 0.000 0.409 16 Y N 1.618 121.915 120.300 -0.004 0.000 2.128 16 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 16 Y C 2.589 178.480 175.900 -0.015 0.000 1.154 16 Y CA 2.127 60.224 58.100 -0.006 0.000 1.149 16 Y CB -0.275 38.182 38.460 -0.005 0.000 0.976 16 Y HN 0.167 nan 8.280 nan 0.000 0.505 17 E N -0.189 120.154 120.200 0.239 0.000 2.051 17 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 17 E C 2.204 178.822 176.600 0.031 0.000 0.991 17 E CA 1.494 57.974 56.400 0.133 0.000 0.799 17 E CB -0.297 29.441 29.700 0.064 0.000 0.748 17 E HN 0.542 nan 8.360 nan 0.000 0.449 18 L N 0.665 121.892 121.223 0.006 0.000 1.994 18 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 18 L C 2.480 179.325 176.870 -0.042 0.000 1.071 18 L CA 1.519 56.347 54.840 -0.020 0.000 0.745 18 L CB -0.497 41.550 42.059 -0.020 0.000 0.892 18 L HN 0.166 nan 8.230 nan 0.000 0.431 19 E N -0.163 119.995 120.200 -0.070 0.000 2.097 19 E HA -0.298 4.051 4.350 -0.000 0.000 0.196 19 E C 2.135 178.660 176.600 -0.124 0.000 1.000 19 E CA 1.452 57.786 56.400 -0.111 0.000 0.804 19 E CB -0.120 29.472 29.700 -0.181 0.000 0.740 19 E HN 0.456 nan 8.360 nan 0.000 0.454 20 E N 0.592 120.708 120.200 -0.140 0.000 2.110 20 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 20 E C 1.577 178.152 176.600 -0.041 0.000 0.988 20 E CA 0.933 57.276 56.400 -0.096 0.000 0.804 20 E CB 0.101 29.787 29.700 -0.023 0.000 0.745 20 E HN 0.296 nan 8.360 nan 0.000 0.458 21 E N -1.149 119.033 120.200 -0.031 0.000 2.482 21 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 21 E C 0.886 177.470 176.600 -0.028 0.000 1.047 21 E CA 0.364 56.750 56.400 -0.023 0.000 0.869 21 E CB 0.322 30.009 29.700 -0.023 0.000 0.836 21 E HN 0.405 nan 8.360 nan 0.000 0.520 22 G N 0.919 109.697 108.800 -0.037 0.000 2.132 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.228 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.228 22 G C 0.119 175.001 174.900 -0.030 0.000 1.000 22 G CA 0.090 45.170 45.100 -0.034 0.000 0.693 22 G HN 0.140 nan 8.290 nan 0.000 0.515 23 V N 1.055 120.950 119.914 -0.031 0.000 2.532 23 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 23 V C 1.005 177.083 176.094 -0.026 0.000 1.041 23 V CA -0.138 62.147 62.300 -0.026 0.000 0.926 23 V CB 1.682 33.490 31.823 -0.025 0.000 0.992 23 V HN 0.339 nan 8.190 nan 0.000 0.457 24 T N 6.273 120.815 114.554 -0.021 0.000 2.834 24 T HA 0.162 4.512 4.350 -0.000 0.000 0.298 24 T C -2.258 172.434 174.700 -0.014 0.000 0.966 24 T CA -0.621 61.469 62.100 -0.017 0.000 1.141 24 T CB 0.735 69.596 68.868 -0.012 0.000 0.905 24 T HN 0.486 nan 8.240 nan 0.000 0.535 25 P HA 0.152 nan 4.420 nan 0.000 0.246 25 P C -0.327 176.975 177.300 0.004 0.000 1.675 25 P CA 0.016 63.114 63.100 -0.004 0.000 0.908 25 P CB -0.369 31.332 31.700 0.001 0.000 1.890 26 L N -0.005 121.217 121.223 -0.001 0.000 2.439 26 L HA 0.188 4.527 4.340 -0.000 0.000 0.269 26 L C 1.998 178.873 176.870 0.008 0.000 1.179 26 L CA -0.320 54.522 54.840 0.004 0.000 0.828 26 L CB 0.570 42.628 42.059 -0.000 0.000 1.106 26 L HN 0.092 nan 8.230 nan 0.000 0.467 27 R N 1.858 122.368 120.500 0.018 0.000 2.120 27 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 27 R C 2.029 178.337 176.300 0.014 0.000 1.123 27 R CA 1.398 57.514 56.100 0.027 0.000 0.975 27 R CB -0.304 30.020 30.300 0.041 0.000 0.866 27 R HN 0.856 nan 8.270 nan 0.000 0.446 28 A N 0.954 123.779 122.820 0.007 0.000 1.968 28 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 28 A C 1.880 179.458 177.584 -0.011 0.000 1.169 28 A CA 0.897 52.934 52.037 0.001 0.000 0.638 28 A CB -0.109 18.892 19.000 0.001 0.000 0.812 28 A HN 0.065 nan 8.150 nan 0.000 0.446 29 R N -0.084 120.408 120.500 -0.014 0.000 2.073 29 R HA 0.051 4.390 4.340 -0.000 0.000 0.229 29 R C 1.963 178.239 176.300 -0.039 0.000 1.120 29 R CA 1.135 57.222 56.100 -0.023 0.000 0.967 29 R CB -0.914 29.374 30.300 -0.020 0.000 0.862 29 R HN 0.626 nan 8.270 nan 0.000 0.436 30 I N 0.825 121.369 120.570 -0.044 0.000 2.142 30 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 30 I C 2.538 178.583 176.117 -0.120 0.000 1.078 30 I CA 1.511 62.756 61.300 -0.092 0.000 1.343 30 I CB -0.550 37.399 38.000 -0.085 0.000 1.046 30 I HN 0.093 nan 8.210 nan 0.000 0.405 31 A N 0.305 123.083 122.820 -0.070 0.000 1.883 31 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 31 A C 2.316 179.873 177.584 -0.045 0.000 1.186 31 A CA 2.133 54.140 52.037 -0.050 0.000 0.624 31 A CB -0.782 18.216 19.000 -0.004 0.000 0.822 31 A HN 0.519 nan 8.150 nan 0.000 0.444 32 E N -0.763 119.416 120.200 -0.034 0.000 2.085 32 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 32 E C 2.256 178.833 176.600 -0.037 0.000 0.994 32 E CA 1.480 57.863 56.400 -0.028 0.000 0.801 32 E CB -0.076 29.610 29.700 -0.023 0.000 0.743 32 E HN 0.439 nan 8.360 nan 0.000 0.453 33 R N 0.557 121.027 120.500 -0.051 0.000 2.066 33 R HA -0.035 4.304 4.340 -0.000 0.000 0.232 33 R C 2.105 178.368 176.300 -0.062 0.000 1.131 33 R CA 1.339 57.406 56.100 -0.055 0.000 0.955 33 R CB -0.410 29.853 30.300 -0.063 0.000 0.851 33 R HN 0.252 nan 8.270 nan 0.000 0.432 34 L N 0.146 121.309 121.223 -0.099 0.000 2.599 34 L HA 0.139 4.478 4.340 -0.000 0.000 0.230 34 L C 0.259 177.096 176.870 -0.054 0.000 1.141 34 L CA 0.432 55.207 54.840 -0.107 0.000 0.877 34 L CB -0.121 41.797 42.059 -0.234 0.000 1.009 34 L HN 0.250 nan 8.230 nan 0.000 0.447 35 E N -0.741 119.436 120.200 -0.038 0.000 3.680 35 E HA -0.226 4.124 4.350 -0.000 0.000 0.309 35 E C 0.177 176.774 176.600 -0.004 0.000 0.793 35 E CA 0.876 57.267 56.400 -0.016 0.000 1.083 35 E CB -0.594 29.103 29.700 -0.006 0.000 1.548 35 E HN 0.520 nan 8.360 nan 0.000 0.456 36 Q N 0.136 119.933 119.800 -0.006 0.000 2.317 36 Q HA 0.408 4.748 4.340 -0.000 0.000 0.229 36 Q C 0.503 176.519 176.000 0.027 0.000 0.984 36 Q CA 0.311 56.130 55.803 0.027 0.000 0.911 36 Q CB 1.394 30.172 28.738 0.067 0.000 1.217 36 Q HN 0.254 nan 8.270 nan 0.000 0.501 37 S N -0.713 115.010 115.700 0.038 0.000 2.617 37 S HA 0.288 4.758 4.470 -0.000 0.000 0.269 37 S C 1.216 175.841 174.600 0.042 0.000 1.292 37 S CA -0.304 57.915 58.200 0.032 0.000 1.010 37 S CB 1.159 64.375 63.200 0.027 0.000 0.944 37 S HN 0.758 nan 8.310 nan 0.000 0.536 38 G N 1.470 110.289 108.800 0.032 0.000 2.476 38 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 38 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 38 G C -1.056 173.869 174.900 0.043 0.000 1.164 38 G CA 0.907 46.029 45.100 0.036 0.000 0.768 38 G HN 0.669 nan 8.290 nan 0.000 0.560 39 P HA -0.004 nan 4.420 nan 0.000 0.217 39 P C 2.032 179.354 177.300 0.037 0.000 1.150 39 P CA 1.525 64.643 63.100 0.030 0.000 0.832 39 P CB -0.119 31.594 31.700 0.021 0.000 0.787 40 T N -0.439 114.146 114.554 0.051 0.000 2.777 40 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 40 T C 1.790 176.549 174.700 0.100 0.000 1.040 40 T CA 1.700 63.838 62.100 0.063 0.000 1.141 40 T CB -1.010 67.904 68.868 0.077 0.000 0.868 40 T HN 0.016 nan 8.240 nan 0.000 0.444 41 V N 0.489 120.494 119.914 0.152 0.000 2.427 41 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 41 V C 2.293 178.472 176.094 0.142 0.000 1.051 41 V CA 1.908 64.363 62.300 0.259 0.000 1.048 41 V CB -1.111 30.858 31.823 0.243 0.000 0.666 41 V HN 0.342 nan 8.190 nan 0.000 0.456 42 S N 0.186 115.932 115.700 0.078 0.000 2.368 42 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 42 S C 1.976 176.582 174.600 0.010 0.000 1.029 42 S CA 1.786 60.011 58.200 0.042 0.000 0.988 42 S CB -0.508 62.711 63.200 0.031 0.000 0.838 42 S HN 0.820 nan 8.310 nan 0.000 0.462 43 Q N 0.948 120.749 119.800 0.002 0.000 2.096 43 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 43 Q C 1.703 177.664 176.000 -0.066 0.000 0.982 43 Q CA 1.808 57.597 55.803 -0.024 0.000 0.850 43 Q CB -0.371 28.357 28.738 -0.018 0.000 0.901 43 Q HN 0.497 nan 8.270 nan 0.000 0.422 44 T N 0.326 114.811 114.554 -0.114 0.000 2.896 44 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 44 T C 1.921 176.482 174.700 -0.232 0.000 1.050 44 T CA 1.065 63.004 62.100 -0.268 0.000 1.140 44 T CB -0.093 68.412 68.868 -0.604 0.000 0.877 44 T HN 0.093 nan 8.240 nan 0.000 0.457 45 V N 1.848 121.695 119.914 -0.111 0.000 2.343 45 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 45 V C 2.884 178.961 176.094 -0.028 0.000 1.051 45 V CA 1.664 63.947 62.300 -0.028 0.000 1.036 45 V CB -1.095 30.761 31.823 0.054 0.000 0.654 45 V HN 0.521 nan 8.190 nan 0.000 0.451 46 A N -0.414 122.390 122.820 -0.027 0.000 2.019 46 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 46 A C 2.410 179.975 177.584 -0.031 0.000 1.164 46 A CA 1.878 53.902 52.037 -0.021 0.000 0.644 46 A CB -0.522 18.468 19.000 -0.016 0.000 0.805 46 A HN 0.479 nan 8.150 nan 0.000 0.449 47 R N -1.150 119.317 120.500 -0.055 0.000 2.093 47 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 47 R C 2.007 178.276 176.300 -0.051 0.000 1.101 47 R CA 1.287 57.352 56.100 -0.057 0.000 0.979 47 R CB -0.226 30.024 30.300 -0.083 0.000 0.877 47 R HN 0.545 nan 8.270 nan 0.000 0.441 48 M N 0.166 119.730 119.600 -0.060 0.000 2.229 48 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 48 M C 1.671 177.964 176.300 -0.012 0.000 1.063 48 M CA 1.585 56.863 55.300 -0.036 0.000 1.114 48 M CB 0.058 32.640 32.600 -0.031 0.000 1.387 48 M HN 0.150 nan 8.290 nan 0.000 0.420 49 E N 0.064 120.259 120.200 -0.009 0.000 2.106 49 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 49 E C 2.045 178.643 176.600 -0.003 0.000 0.984 49 E CA 0.952 57.351 56.400 -0.001 0.000 0.806 49 E CB -0.048 29.653 29.700 0.001 0.000 0.750 49 E HN 0.494 nan 8.360 nan 0.000 0.458 50 R N 0.765 121.259 120.500 -0.009 0.000 2.115 50 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 50 R C 1.210 177.506 176.300 -0.007 0.000 1.100 50 R CA 1.085 57.179 56.100 -0.008 0.000 0.980 50 R CB -0.001 30.292 30.300 -0.012 0.000 0.875 50 R HN 0.132 nan 8.270 nan 0.000 0.445 51 D N -0.405 119.990 120.400 -0.009 0.000 2.355 51 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 51 D C 0.933 177.233 176.300 0.001 0.000 1.004 51 D CA 0.815 54.812 54.000 -0.005 0.000 0.880 51 D CB 0.277 41.072 40.800 -0.008 0.000 0.911 51 D HN 0.376 nan 8.370 nan 0.000 0.528 52 G N 1.120 109.922 108.800 0.003 0.000 2.225 52 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 52 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 52 G C 0.693 175.602 174.900 0.014 0.000 1.060 52 G CA 0.219 45.324 45.100 0.008 0.000 0.833 52 G HN 0.409 nan 8.290 nan 0.000 0.498 53 L N -1.611 119.622 121.223 0.017 0.000 2.638 53 L HA 0.588 4.928 4.340 -0.000 0.000 0.232 53 L C 0.960 177.851 176.870 0.035 0.000 1.099 53 L CA 0.114 54.970 54.840 0.028 0.000 0.883 53 L CB 0.945 43.022 42.059 0.030 0.000 1.136 53 L HN 0.280 nan 8.230 nan 0.000 0.492 54 V N -1.027 118.904 119.914 0.029 0.000 3.258 54 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 54 V C -1.774 174.334 176.094 0.025 0.000 1.376 54 V CA -0.648 61.672 62.300 0.034 0.000 1.063 54 V CB 3.214 35.065 31.823 0.047 0.000 1.103 54 V HN -0.356 nan 8.190 nan 0.000 0.451 55 V N 2.969 122.898 119.914 0.025 0.000 2.932 55 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 55 V C -1.005 175.101 176.094 0.020 0.000 1.147 55 V CA -0.412 61.899 62.300 0.018 0.000 0.951 55 V CB 2.551 34.382 31.823 0.014 0.000 1.031 55 V HN 0.726 nan 8.190 nan 0.000 0.426 56 V N 6.088 126.013 119.914 0.017 0.000 2.368 56 V HA 0.626 4.746 4.120 -0.000 0.000 0.266 56 V C 0.880 176.981 176.094 0.012 0.000 1.045 56 V CA 0.183 62.494 62.300 0.017 0.000 0.899 56 V CB 0.851 32.685 31.823 0.017 0.000 1.006 56 V HN 1.069 nan 8.190 nan 0.000 0.470 57 A N 4.626 127.453 122.820 0.011 0.000 2.325 57 A HA 0.366 4.686 4.320 -0.000 0.000 0.260 57 A C 1.807 179.394 177.584 0.006 0.000 1.133 57 A CA 0.434 52.476 52.037 0.007 0.000 0.801 57 A CB -0.007 18.996 19.000 0.005 0.000 1.092 57 A HN 1.116 nan 8.150 nan 0.000 0.504 58 S N 0.699 116.401 115.700 0.004 0.000 2.389 58 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 58 S C 0.972 175.574 174.600 0.004 0.000 1.048 58 S CA 1.840 60.042 58.200 0.003 0.000 1.117 58 S CB -1.075 62.126 63.200 0.002 0.000 1.020 58 S HN 0.843 nan 8.310 nan 0.000 0.430 59 D N 1.441 121.843 120.400 0.003 0.000 2.368 59 D HA 0.147 4.787 4.640 -0.000 0.000 0.250 59 D C 1.245 177.548 176.300 0.005 0.000 1.142 59 D CA 0.949 54.951 54.000 0.002 0.000 0.925 59 D CB -1.315 39.485 40.800 0.001 0.000 0.896 59 D HN 0.850 nan 8.370 nan 0.000 0.525 60 R N -0.459 120.045 120.500 0.007 0.000 3.953 60 R HA -0.203 4.137 4.340 -0.000 0.000 0.340 60 R C 0.774 177.081 176.300 0.012 0.000 1.195 60 R CA 1.198 57.304 56.100 0.010 0.000 0.929 60 R CB -3.318 26.988 30.300 0.010 0.000 1.402 60 R HN 0.811 nan 8.270 nan 0.000 0.540 61 S N -0.678 115.027 115.700 0.009 0.000 2.601 61 S HA 0.766 5.236 4.470 -0.000 0.000 0.271 61 S C 0.417 175.026 174.600 0.015 0.000 1.305 61 S CA -0.588 57.618 58.200 0.010 0.000 1.022 61 S CB 1.629 64.831 63.200 0.003 0.000 0.940 61 S HN 0.714 nan 8.310 nan 0.000 0.525 62 L N 1.986 123.221 121.223 0.021 0.000 2.276 62 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 62 L C 0.316 177.200 176.870 0.024 0.000 1.061 62 L CA -0.244 54.613 54.840 0.029 0.000 0.807 62 L CB 0.995 43.083 42.059 0.048 0.000 1.177 62 L HN 0.698 nan 8.230 nan 0.000 0.429 63 Q N 4.142 123.955 119.800 0.022 0.000 2.333 63 Q HA 0.492 4.832 4.340 -0.000 0.000 0.265 63 Q C -0.860 175.156 176.000 0.027 0.000 0.989 63 Q CA -0.505 55.309 55.803 0.018 0.000 0.842 63 Q CB 2.541 31.286 28.738 0.011 0.000 1.262 63 Q HN 0.564 nan 8.270 nan 0.000 0.451 64 M N 2.278 121.897 119.600 0.032 0.000 2.200 64 M HA 0.138 4.618 4.480 -0.000 0.000 0.355 64 M C 0.656 176.977 176.300 0.035 0.000 1.283 64 M CA -0.174 55.153 55.300 0.044 0.000 1.124 64 M CB 0.541 33.179 32.600 0.063 0.000 1.625 64 M HN 0.646 nan 8.290 nan 0.000 0.463 65 T N 0.462 115.036 114.554 0.034 0.000 2.726 65 T HA 0.181 4.531 4.350 -0.000 0.000 0.294 65 T C -2.026 172.693 174.700 0.032 0.000 1.013 65 T CA -1.350 60.766 62.100 0.027 0.000 0.996 65 T CB 0.203 69.085 68.868 0.023 0.000 1.016 65 T HN 0.387 nan 8.240 nan 0.000 0.529 66 P HA -0.073 nan 4.420 nan 0.000 0.216 66 P C 1.700 179.020 177.300 0.035 0.000 1.153 66 P CA 1.278 64.396 63.100 0.030 0.000 0.858 66 P CB -0.262 31.452 31.700 0.023 0.000 0.789 67 T N -1.343 113.228 114.554 0.030 0.000 2.737 67 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 67 T C 2.008 176.731 174.700 0.039 0.000 1.038 67 T CA 1.735 63.853 62.100 0.030 0.000 1.144 67 T CB -1.314 67.568 68.868 0.023 0.000 0.866 67 T HN 0.174 nan 8.240 nan 0.000 0.434 68 G N 1.207 110.032 108.800 0.043 0.000 2.442 68 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 68 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 68 G C 1.576 176.520 174.900 0.073 0.000 1.141 68 G CA 0.832 45.965 45.100 0.055 0.000 0.763 68 G HN 0.432 nan 8.290 nan 0.000 0.554 69 R N -0.310 120.236 120.500 0.077 0.000 2.090 69 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 69 R C 2.558 178.921 176.300 0.105 0.000 1.110 69 R CA 1.690 57.857 56.100 0.112 0.000 0.973 69 R CB -0.495 29.863 30.300 0.097 0.000 0.869 69 R HN 0.277 nan 8.270 nan 0.000 0.440 70 T N 1.722 116.317 114.554 0.069 0.000 2.759 70 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 70 T C 1.578 176.299 174.700 0.035 0.000 1.042 70 T CA 1.228 63.359 62.100 0.051 0.000 1.140 70 T CB -0.174 68.716 68.868 0.037 0.000 0.864 70 T HN 0.118 nan 8.240 nan 0.000 0.455 71 L N 1.488 122.733 121.223 0.037 0.000 2.005 71 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 71 L C 2.672 179.547 176.870 0.009 0.000 1.072 71 L CA 1.932 56.788 54.840 0.026 0.000 0.744 71 L CB -1.309 40.773 42.059 0.038 0.000 0.895 71 L HN 0.215 nan 8.230 nan 0.000 0.433 72 A N -1.486 121.354 122.820 0.034 0.000 1.917 72 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 72 A C 2.255 179.733 177.584 -0.177 0.000 1.182 72 A CA 2.576 54.613 52.037 0.000 0.000 0.633 72 A CB -1.308 17.782 19.000 0.150 0.000 0.819 72 A HN 0.545 nan 8.150 nan 0.000 0.448 73 T N 0.175 114.656 114.554 -0.121 0.000 2.746 73 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 73 T C 2.241 176.845 174.700 -0.160 0.000 1.039 73 T CA 1.593 63.566 62.100 -0.211 0.000 1.142 73 T CB -0.500 68.369 68.868 0.002 0.000 0.866 73 T HN 0.634 nan 8.240 nan 0.000 0.444 74 A N 1.177 123.950 122.820 -0.078 0.000 1.883 74 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 74 A C 2.603 180.145 177.584 -0.070 0.000 1.186 74 A CA 1.594 53.599 52.037 -0.052 0.000 0.624 74 A CB -1.145 17.842 19.000 -0.022 0.000 0.822 74 A HN 0.347 nan 8.150 nan 0.000 0.444 75 V N -0.133 119.726 119.914 -0.092 0.000 2.332 75 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 75 V C 2.649 178.672 176.094 -0.117 0.000 1.055 75 V CA 2.055 64.287 62.300 -0.113 0.000 1.038 75 V CB -0.682 31.064 31.823 -0.129 0.000 0.651 75 V HN 0.507 nan 8.190 nan 0.000 0.450 76 M N -0.799 118.676 119.600 -0.207 0.000 2.296 76 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 76 M C 2.240 178.500 176.300 -0.068 0.000 1.064 76 M CA 1.430 56.605 55.300 -0.210 0.000 1.109 76 M CB -1.199 31.091 32.600 -0.517 0.000 1.396 76 M HN 0.314 nan 8.290 nan 0.000 0.430 77 R N 0.725 121.178 120.500 -0.079 0.000 2.062 77 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 77 R C 2.100 178.409 176.300 0.014 0.000 1.136 77 R CA 1.492 57.578 56.100 -0.023 0.000 0.948 77 R CB 0.061 30.345 30.300 -0.028 0.000 0.845 77 R HN 0.265 nan 8.270 nan 0.000 0.430 78 K N -1.003 119.404 120.400 0.012 0.000 2.063 78 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 78 K C 2.090 178.726 176.600 0.059 0.000 1.048 78 K CA 1.894 58.200 56.287 0.032 0.000 0.928 78 K CB -0.415 32.096 32.500 0.018 0.000 0.713 78 K HN 0.353 nan 8.250 nan 0.000 0.442 79 H N 1.149 120.199 119.070 -0.033 0.000 2.290 79 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 79 H C 1.951 177.285 175.328 0.011 0.000 1.087 79 H CA 1.951 57.987 56.048 -0.020 0.000 1.291 79 H CB 0.191 29.925 29.762 -0.045 0.000 1.369 79 H HN 0.035 nan 8.280 nan 0.000 0.492 80 R N -0.638 119.928 120.500 0.111 0.000 2.115 80 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 80 R C 2.100 178.389 176.300 -0.019 0.000 1.100 80 R CA 0.874 57.007 56.100 0.056 0.000 0.980 80 R CB -0.090 30.279 30.300 0.116 0.000 0.875 80 R HN 0.262 nan 8.270 nan 0.000 0.445 81 L N 0.513 121.734 121.223 -0.004 0.000 2.093 81 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 81 L C 2.287 179.148 176.870 -0.014 0.000 1.085 81 L CA 1.602 56.440 54.840 -0.004 0.000 0.755 81 L CB -0.880 41.189 42.059 0.017 0.000 0.904 81 L HN 0.122 nan 8.230 nan 0.000 0.435 82 A N -0.797 122.010 122.820 -0.021 0.000 1.877 82 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 82 A C 2.151 179.633 177.584 -0.169 0.000 1.186 82 A CA 1.679 53.701 52.037 -0.024 0.000 0.620 82 A CB -0.500 18.504 19.000 0.008 0.000 0.822 82 A HN 0.527 nan 8.150 nan 0.000 0.443 83 E N -0.649 119.423 120.200 -0.213 0.000 2.153 83 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 83 E C 2.276 178.770 176.600 -0.176 0.000 0.988 83 E CA 0.744 57.017 56.400 -0.211 0.000 0.811 83 E CB -0.158 29.447 29.700 -0.159 0.000 0.746 83 E HN 0.407 nan 8.360 nan 0.000 0.466 84 R N 0.511 120.935 120.500 -0.127 0.000 2.066 84 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 84 R C 2.506 178.756 176.300 -0.083 0.000 1.131 84 R CA 0.675 56.714 56.100 -0.102 0.000 0.955 84 R CB -0.691 29.570 30.300 -0.064 0.000 0.851 84 R HN 0.186 nan 8.270 nan 0.000 0.432 85 L N 1.420 122.607 121.223 -0.061 0.000 1.989 85 L HA -0.139 4.200 4.340 -0.000 0.000 0.211 85 L C 2.169 178.997 176.870 -0.070 0.000 1.071 85 L CA 1.631 56.453 54.840 -0.030 0.000 0.749 85 L CB -0.702 41.379 42.059 0.037 0.000 0.890 85 L HN 0.078 nan 8.230 nan 0.000 0.431 86 L N -0.750 120.384 121.223 -0.149 0.000 2.079 86 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 86 L C 2.440 179.232 176.870 -0.130 0.000 1.081 86 L CA 2.003 56.728 54.840 -0.192 0.000 0.752 86 L CB -1.145 40.721 42.059 -0.321 0.000 0.896 86 L HN 0.611 nan 8.230 nan 0.000 0.433 87 T N -5.267 109.211 114.554 -0.126 0.000 3.004 87 T HA -0.016 4.334 4.350 -0.000 0.000 0.243 87 T C 1.493 176.146 174.700 -0.079 0.000 1.020 87 T CA 0.501 62.537 62.100 -0.106 0.000 1.145 87 T CB -0.226 68.556 68.868 -0.144 0.000 0.876 87 T HN 0.064 nan 8.240 nan 0.000 0.449 88 D N 1.468 121.822 120.400 -0.077 0.000 2.097 88 D HA 0.061 4.701 4.640 -0.000 0.000 0.195 88 D C 1.979 178.257 176.300 -0.036 0.000 0.989 88 D CA 1.167 55.134 54.000 -0.054 0.000 0.827 88 D CB -0.104 40.666 40.800 -0.049 0.000 0.966 88 D HN 0.489 nan 8.370 nan 0.000 0.456 89 I N -0.471 120.081 120.570 -0.030 0.000 2.900 89 I HA 0.037 4.207 4.170 -0.000 0.000 0.251 89 I C 2.187 178.299 176.117 -0.009 0.000 1.102 89 I CA 0.077 61.369 61.300 -0.013 0.000 1.457 89 I CB 0.111 38.113 38.000 0.002 0.000 1.285 89 I HN -0.154 nan 8.210 nan 0.000 0.459 90 I N 1.180 121.744 120.570 -0.011 0.000 2.286 90 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 90 I C 1.634 177.741 176.117 -0.017 0.000 1.115 90 I CA 1.397 62.694 61.300 -0.004 0.000 1.392 90 I CB -0.674 37.322 38.000 -0.006 0.000 1.065 90 I HN 0.558 nan 8.210 nan 0.000 0.418 91 G N 1.576 110.355 108.800 -0.035 0.000 2.137 91 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 91 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 91 G C 0.059 174.939 174.900 -0.033 0.000 1.002 91 G CA -0.018 45.063 45.100 -0.032 0.000 0.702 91 G HN 0.253 nan 8.290 nan 0.000 0.515 92 L N 1.087 122.279 121.223 -0.051 0.000 2.485 92 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 92 L C 0.706 177.555 176.870 -0.035 0.000 1.207 92 L CA -0.268 54.542 54.840 -0.050 0.000 0.855 92 L CB 0.629 42.631 42.059 -0.095 0.000 1.114 92 L HN 0.299 nan 8.230 nan 0.000 0.485 93 D N 3.444 123.834 120.400 -0.018 0.000 2.581 93 D HA -0.175 4.465 4.640 -0.000 0.000 0.238 93 D C 1.267 177.577 176.300 0.016 0.000 1.145 93 D CA 0.417 54.417 54.000 -0.001 0.000 0.866 93 D CB 0.377 41.179 40.800 0.004 0.000 1.151 93 D HN 0.592 nan 8.370 nan 0.000 0.500 94 I N 4.072 124.660 120.570 0.031 0.000 2.381 94 I HA -0.285 3.885 4.170 -0.000 0.000 0.255 94 I C 1.444 177.646 176.117 0.143 0.000 1.140 94 I CA 1.363 62.713 61.300 0.084 0.000 1.404 94 I CB -0.267 37.777 38.000 0.073 0.000 1.075 94 I HN 0.483 nan 8.210 nan 0.000 0.433 95 N N 0.389 119.137 118.700 0.080 0.000 2.521 95 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 95 N C 1.097 176.635 175.510 0.046 0.000 1.146 95 N CA 0.617 53.703 53.050 0.060 0.000 0.893 95 N CB 0.067 38.573 38.487 0.032 0.000 0.975 95 N HN 0.542 nan 8.380 nan 0.000 0.451 96 K N -0.430 119.996 120.400 0.044 0.000 2.438 96 K HA 0.213 4.533 4.320 -0.000 0.000 0.206 96 K C 1.491 178.087 176.600 -0.006 0.000 1.081 96 K CA -0.025 56.270 56.287 0.013 0.000 1.053 96 K CB 0.920 33.416 32.500 -0.007 0.000 0.908 96 K HN -0.154 nan 8.250 nan 0.000 0.556 97 V N 1.144 121.089 119.914 0.051 0.000 2.343 97 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 97 V C 2.230 178.346 176.094 0.038 0.000 1.051 97 V CA 2.154 64.468 62.300 0.024 0.000 1.036 97 V CB -0.530 31.355 31.823 0.104 0.000 0.654 97 V HN 0.384 nan 8.190 nan 0.000 0.451 98 H N 0.513 119.627 119.070 0.072 0.000 2.326 98 H HA -0.136 4.419 4.556 -0.000 0.000 0.301 98 H C 2.122 177.453 175.328 0.005 0.000 1.081 98 H CA 2.026 58.084 56.048 0.016 0.000 1.334 98 H CB -0.244 29.397 29.762 -0.202 0.000 1.385 98 H HN 0.390 nan 8.280 nan 0.000 0.504 99 D N -0.144 120.185 120.400 -0.117 0.000 2.178 99 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 99 D C 2.017 178.245 176.300 -0.121 0.000 0.980 99 D CA 1.313 55.245 54.000 -0.115 0.000 0.842 99 D CB -0.071 40.718 40.800 -0.018 0.000 0.948 99 D HN 0.498 nan 8.370 nan 0.000 0.472 100 E N 1.311 121.407 120.200 -0.173 0.000 2.028 100 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 100 E C 0.840 177.216 176.600 -0.374 0.000 0.988 100 E CA 0.765 56.999 56.400 -0.277 0.000 0.799 100 E CB -0.222 29.207 29.700 -0.453 0.000 0.755 100 E HN 0.161 nan 8.360 nan 0.000 0.447 104 W N 3.785 125.105 121.300 0.033 0.000 2.342 104 W HA -0.125 4.535 4.660 -0.000 0.000 0.297 104 W C 1.996 178.508 176.519 -0.011 0.000 1.213 104 W CA 1.849 59.197 57.345 0.005 0.000 1.251 104 W CB -0.519 28.920 29.460 -0.034 0.000 1.136 104 W HN 0.360 nan 8.180 nan 0.000 0.526 105 E N -1.205 119.102 120.200 0.179 0.000 2.331 105 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 105 E C 1.465 178.003 176.600 -0.104 0.000 1.008 105 E CA 1.568 57.972 56.400 0.006 0.000 0.843 105 E CB -0.745 28.923 29.700 -0.053 0.000 0.761 105 E HN 0.375 nan 8.360 nan 0.000 0.507 106 H N 0.225 119.354 119.070 0.098 0.000 2.544 106 H HA 0.069 4.625 4.556 -0.000 0.000 0.269 106 H C 2.084 177.422 175.328 0.017 0.000 0.970 106 H CA 1.379 57.459 56.048 0.053 0.000 1.219 106 H CB 1.088 30.882 29.762 0.054 0.000 1.421 106 H HN 0.331 nan 8.280 nan 0.000 0.555 107 V N -2.783 117.185 119.914 0.090 0.000 3.570 107 V HA 0.204 4.324 4.120 -0.000 0.000 0.257 107 V C 1.068 177.139 176.094 -0.039 0.000 1.272 107 V CA -0.132 62.166 62.300 -0.004 0.000 1.079 107 V CB 0.245 32.014 31.823 -0.090 0.000 0.829 107 V HN -0.002 nan 8.190 nan 0.000 0.454 108 M N 3.301 122.890 119.600 -0.019 0.000 2.238 108 M HA 0.355 4.835 4.480 -0.000 0.000 0.350 108 M C 0.580 176.877 176.300 -0.005 0.000 1.321 108 M CA 0.364 55.654 55.300 -0.016 0.000 1.097 108 M CB 0.872 33.496 32.600 0.040 0.000 1.713 108 M HN 0.677 nan 8.290 nan 0.000 0.455 109 S N 2.726 118.418 115.700 -0.014 0.000 2.672 109 S HA 0.263 4.733 4.470 -0.000 0.000 0.276 109 S C 0.439 175.039 174.600 -0.001 0.000 1.207 109 S CA -0.784 57.411 58.200 -0.008 0.000 1.002 109 S CB 1.048 64.240 63.200 -0.015 0.000 0.998 109 S HN 0.759 nan 8.310 nan 0.000 0.542 110 D N 1.142 121.541 120.400 -0.001 0.000 2.144 110 D HA -0.073 4.566 4.640 -0.000 0.000 0.199 110 D C 1.729 178.030 176.300 0.001 0.000 0.984 110 D CA 1.573 55.574 54.000 0.001 0.000 0.834 110 D CB -0.380 40.420 40.800 0.001 0.000 0.955 110 D HN 0.747 nan 8.370 nan 0.000 0.465 111 E N 0.225 120.424 120.200 -0.002 0.000 2.077 111 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 111 E C 2.272 178.873 176.600 0.000 0.000 0.989 111 E CA 0.386 56.785 56.400 -0.002 0.000 0.800 111 E CB -0.294 29.403 29.700 -0.005 0.000 0.746 111 E HN 0.106 nan 8.360 nan 0.000 0.452 112 V N 1.381 121.295 119.914 -0.000 0.000 2.427 112 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 112 V C 1.960 178.063 176.094 0.014 0.000 1.051 112 V CA 1.778 64.081 62.300 0.005 0.000 1.048 112 V CB -0.470 31.353 31.823 0.000 0.000 0.666 112 V HN 0.266 nan 8.190 nan 0.000 0.456 113 E N 0.102 120.310 120.200 0.014 0.000 2.077 113 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 113 E C 2.446 179.053 176.600 0.012 0.000 0.989 113 E CA 1.163 57.573 56.400 0.016 0.000 0.800 113 E CB -0.189 29.519 29.700 0.013 0.000 0.746 113 E HN 0.565 nan 8.360 nan 0.000 0.452 114 R N 0.391 120.896 120.500 0.008 0.000 2.092 114 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 114 R C 2.388 178.692 176.300 0.006 0.000 1.119 114 R CA 0.666 56.769 56.100 0.006 0.000 0.970 114 R CB -0.034 30.268 30.300 0.004 0.000 0.864 114 R HN -0.003 nan 8.270 nan 0.000 0.440 115 R N 0.885 121.390 120.500 0.007 0.000 2.075 115 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 115 R C 2.311 178.617 176.300 0.010 0.000 1.126 115 R CA 1.139 57.244 56.100 0.008 0.000 0.963 115 R CB -0.747 29.557 30.300 0.008 0.000 0.858 115 R HN 0.276 nan 8.270 nan 0.000 0.435 116 L N 0.304 121.536 121.223 0.014 0.000 2.046 116 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 116 L C 2.432 179.307 176.870 0.008 0.000 1.077 116 L CA 1.006 55.855 54.840 0.016 0.000 0.747 116 L CB -0.528 41.544 42.059 0.023 0.000 0.896 116 L HN -0.060 nan 8.230 nan 0.000 0.432 117 V N -0.185 119.733 119.914 0.008 0.000 2.490 117 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 117 V C 2.387 178.483 176.094 0.003 0.000 1.061 117 V CA 1.669 63.972 62.300 0.005 0.000 1.064 117 V CB -0.523 31.303 31.823 0.005 0.000 0.670 117 V HN 0.432 nan 8.190 nan 0.000 0.461 118 K N 0.054 120.456 120.400 0.004 0.000 2.137 118 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 118 K C 2.020 178.622 176.600 0.002 0.000 1.052 118 K CA 1.437 57.726 56.287 0.003 0.000 0.961 118 K CB -0.103 32.399 32.500 0.003 0.000 0.741 118 K HN 0.544 nan 8.250 nan 0.000 0.452 119 V N -0.680 119.236 119.914 0.003 0.000 3.052 119 V HA 0.113 4.233 4.120 -0.000 0.000 0.254 119 V C 0.910 177.004 176.094 -0.000 0.000 1.100 119 V CA 0.288 62.590 62.300 0.003 0.000 1.112 119 V CB -0.455 31.372 31.823 0.006 0.000 0.738 119 V HN 0.017 nan 8.190 nan 0.000 0.469 120 L N 0.630 121.852 121.223 -0.002 0.000 2.395 120 L HA 0.511 4.850 4.340 -0.000 0.000 0.269 120 L C 2.014 178.879 176.870 -0.009 0.000 1.133 120 L CA 0.379 55.214 54.840 -0.007 0.000 0.812 120 L CB 1.005 43.058 42.059 -0.011 0.000 1.125 120 L HN 0.270 nan 8.230 nan 0.000 0.452 121 K N 1.334 121.727 120.400 -0.013 0.000 2.062 121 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 121 K C 0.610 177.202 176.600 -0.012 0.000 1.051 121 K CA 1.456 57.736 56.287 -0.012 0.000 0.941 121 K CB -0.130 32.361 32.500 -0.015 0.000 0.719 121 K HN 0.761 nan 8.250 nan 0.000 0.440 122 D N -0.270 120.121 120.400 -0.017 0.000 2.855 122 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 122 D C -0.546 175.744 176.300 -0.017 0.000 1.277 122 D CA -0.097 53.893 54.000 -0.015 0.000 0.918 122 D CB 2.197 42.986 40.800 -0.018 0.000 1.462 122 D HN 0.119 nan 8.370 nan 0.000 0.559 123 V N 1.212 121.120 119.914 -0.010 0.000 3.006 123 V HA 0.255 4.375 4.120 -0.000 0.000 0.357 123 V C 1.179 177.272 176.094 -0.001 0.000 1.377 123 V CA -0.211 62.084 62.300 -0.008 0.000 1.198 123 V CB 0.328 32.149 31.823 -0.003 0.000 1.216 123 V HN 0.295 nan 8.190 nan 0.000 0.520 124 S N 1.043 116.741 115.700 -0.002 0.000 2.387 124 S HA 0.216 4.686 4.470 -0.000 0.000 0.226 124 S C 0.966 175.572 174.600 0.010 0.000 1.026 124 S CA 0.919 59.122 58.200 0.005 0.000 0.972 124 S CB 0.021 63.223 63.200 0.003 0.000 0.814 124 S HN 0.745 nan 8.310 nan 0.000 0.477 125 R N 0.413 120.913 120.500 -0.000 0.000 2.855 125 R HA 0.482 4.822 4.340 -0.000 0.000 0.266 125 R C -0.569 175.722 176.300 -0.015 0.000 1.034 125 R CA -0.496 55.606 56.100 0.004 0.000 0.944 125 R CB 1.613 31.914 30.300 0.001 0.000 1.219 125 R HN 0.273 nan 8.270 nan 0.000 0.474 126 S N 0.075 115.774 115.700 -0.001 0.000 2.669 126 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 126 S C -1.965 172.537 174.600 -0.163 0.000 1.225 126 S CA -1.082 57.096 58.200 -0.036 0.000 0.991 126 S CB 1.306 64.559 63.200 0.088 0.000 0.987 126 S HN 0.321 nan 8.310 nan 0.000 0.552 127 P HA 0.031 nan 4.420 nan 0.000 0.222 127 P C 0.081 176.999 177.300 -0.637 0.000 1.147 127 P CA 0.947 63.699 63.100 -0.580 0.000 0.790 127 P CB -0.132 31.045 31.700 -0.871 0.000 0.780 128 F N -1.310 118.646 119.950 0.011 0.000 2.713 128 F HA 0.429 4.956 4.527 -0.000 0.000 0.294 128 F C 1.722 177.525 175.800 0.006 0.000 1.152 128 F CA -0.154 57.849 58.000 0.005 0.000 1.385 128 F CB -1.022 37.980 39.000 0.003 0.000 0.981 128 F HN -0.056 nan 8.300 nan 0.000 0.514 129 G N 0.678 109.513 108.800 0.057 0.000 2.166 129 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 129 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 129 G C 0.009 174.949 174.900 0.066 0.000 0.986 129 G CA 0.002 45.133 45.100 0.051 0.000 0.683 129 G HN 0.468 nan 8.290 nan 0.000 0.527 130 N N 1.621 120.377 118.700 0.094 0.000 2.430 130 N HA 0.547 5.287 4.740 -0.000 0.000 0.292 130 N C -2.239 173.320 175.510 0.081 0.000 1.051 130 N CA -1.472 51.636 53.050 0.097 0.000 0.917 130 N CB 1.998 40.566 38.487 0.134 0.000 1.164 130 N HN 0.069 nan 8.380 nan 0.000 0.484 131 P HA 0.037 nan 4.420 nan 0.000 0.268 131 P C -0.591 176.754 177.300 0.075 0.000 1.205 131 P CA 0.270 63.408 63.100 0.064 0.000 0.771 131 P CB 0.858 32.597 31.700 0.064 0.000 0.858 132 I N 5.331 125.933 120.570 0.053 0.000 2.308 132 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 132 I C -1.286 174.857 176.117 0.043 0.000 1.078 132 I CA -2.060 59.267 61.300 0.045 0.000 1.292 132 I CB 0.843 38.860 38.000 0.028 0.000 1.423 132 I HN 0.224 nan 8.210 nan 0.000 0.493 133 P HA 0.162 nan 4.420 nan 0.000 0.277 133 P C 0.730 178.042 177.300 0.020 0.000 1.271 133 P CA 0.002 63.133 63.100 0.051 0.000 0.795 133 P CB 0.936 32.681 31.700 0.075 0.000 1.101 134 G N -0.235 108.584 108.800 0.032 0.000 2.186 134 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.266 134 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.266 134 G C 0.997 175.907 174.900 0.016 0.000 0.982 134 G CA 0.656 45.768 45.100 0.020 0.000 0.670 134 G HN 0.469 nan 8.290 nan 0.000 0.533 135 L N -0.212 121.022 121.223 0.018 0.000 2.042 135 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 135 L C 2.606 179.485 176.870 0.014 0.000 1.076 135 L CA 1.941 56.790 54.840 0.014 0.000 0.749 135 L CB -0.413 41.655 42.059 0.015 0.000 0.893 135 L HN 0.143 nan 8.230 nan 0.000 0.432 136 D N -0.349 120.061 120.400 0.018 0.000 2.178 136 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 136 D C 2.116 178.425 176.300 0.016 0.000 0.980 136 D CA 0.982 54.992 54.000 0.017 0.000 0.842 136 D CB -0.117 40.695 40.800 0.019 0.000 0.948 136 D HN 0.422 nan 8.370 nan 0.000 0.472 137 E N 0.324 120.535 120.200 0.017 0.000 2.216 137 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 137 E C 2.154 178.761 176.600 0.012 0.000 0.988 137 E CA 0.053 56.462 56.400 0.016 0.000 0.834 137 E CB -0.447 29.263 29.700 0.018 0.000 0.772 137 E HN 0.246 nan 8.360 nan 0.000 0.479 138 L N 0.700 121.929 121.223 0.010 0.000 2.201 138 L HA 0.064 4.404 4.340 -0.000 0.000 0.212 138 L C 1.393 178.267 176.870 0.007 0.000 1.105 138 L CA 2.031 56.875 54.840 0.007 0.000 0.775 138 L CB -0.356 41.707 42.059 0.007 0.000 0.913 138 L HN 0.350 nan 8.230 nan 0.000 0.440 139 G N -1.552 107.253 108.800 0.008 0.000 2.163 139 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.213 139 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.213 139 G C 0.243 175.147 174.900 0.006 0.000 0.991 139 G CA 0.329 45.433 45.100 0.007 0.000 0.653 139 G HN 0.798 nan 8.290 nan 0.000 0.518 149 G N 0.610 109.416 108.800 0.011 0.000 2.593 149 G HA2 0.341 4.301 3.960 -0.000 0.000 0.237 149 G HA3 0.341 4.301 3.960 -0.000 0.000 0.237 149 G C 0.064 174.968 174.900 0.007 0.000 1.312 149 G CA 0.428 45.532 45.100 0.007 0.000 0.896 149 G HN 1.571 nan 8.290 nan 0.000 0.574 150 T N 0.800 115.356 114.554 0.003 0.000 2.900 150 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 150 T C 0.225 174.924 174.700 -0.002 0.000 1.044 150 T CA -0.755 61.344 62.100 -0.001 0.000 0.995 150 T CB 1.521 70.386 68.868 -0.006 0.000 1.072 150 T HN 0.723 nan 8.240 nan 0.000 0.473 151 R N 1.591 122.087 120.500 -0.008 0.000 2.502 151 R HA 0.111 4.451 4.340 -0.000 0.000 0.292 151 R C 1.387 177.674 176.300 -0.022 0.000 0.998 151 R CA -0.247 55.845 56.100 -0.012 0.000 1.056 151 R CB 0.178 30.456 30.300 -0.038 0.000 0.939 151 R HN 0.395 nan 8.270 nan 0.000 0.411 152 V N 4.566 124.476 119.914 -0.007 0.000 2.278 152 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 152 V C 2.112 178.192 176.094 -0.023 0.000 1.062 152 V CA 2.289 64.585 62.300 -0.007 0.000 1.038 152 V CB -0.471 31.359 31.823 0.010 0.000 0.646 152 V HN 0.785 nan 8.190 nan 0.000 0.447 153 I N -0.333 120.209 120.570 -0.047 0.000 2.335 153 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 153 I C 2.058 178.127 176.117 -0.081 0.000 1.129 153 I CA 1.879 63.130 61.300 -0.081 0.000 1.402 153 I CB -0.172 37.716 38.000 -0.187 0.000 1.069 153 I HN 0.410 nan 8.210 nan 0.000 0.424 154 D N 0.676 121.029 120.400 -0.077 0.000 2.213 154 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 154 D C 2.060 178.339 176.300 -0.035 0.000 0.961 154 D CA 1.232 55.197 54.000 -0.059 0.000 0.853 154 D CB 0.083 40.851 40.800 -0.054 0.000 0.967 154 D HN 0.450 nan 8.370 nan 0.000 0.496 155 A N 0.696 123.500 122.820 -0.027 0.000 2.169 155 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 155 A C 1.344 178.920 177.584 -0.013 0.000 1.153 155 A CA 0.368 52.395 52.037 -0.016 0.000 0.756 155 A CB -0.126 18.867 19.000 -0.011 0.000 0.813 155 A HN 0.132 nan 8.150 nan 0.000 0.471 156 A N 0.908 123.718 122.820 -0.016 0.000 2.489 156 A HA 0.503 4.823 4.320 -0.000 0.000 0.289 156 A C 0.731 178.310 177.584 -0.008 0.000 1.216 156 A CA 0.746 52.777 52.037 -0.009 0.000 0.883 156 A CB -1.336 17.659 19.000 -0.009 0.000 1.110 156 A HN 0.729 nan 8.150 nan 0.000 0.523 157 T N 0.552 115.103 114.554 -0.004 0.000 2.934 157 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 157 T C 1.373 176.073 174.700 -0.001 0.000 1.005 157 T CA 0.033 62.130 62.100 -0.004 0.000 1.041 157 T CB 0.521 69.387 68.868 -0.003 0.000 1.042 157 T HN 1.091 nan 8.240 nan 0.000 0.505 158 S N -0.060 115.639 115.700 -0.001 0.000 2.547 158 S HA 0.450 4.919 4.470 -0.000 0.000 0.235 158 S C 1.076 175.677 174.600 0.002 0.000 0.980 158 S CA 1.511 59.712 58.200 0.001 0.000 0.941 158 S CB -0.896 62.304 63.200 0.001 0.000 0.763 158 S HN 1.445 nan 8.310 nan 0.000 0.532 159 M N 1.694 121.296 119.600 0.002 0.000 2.321 159 M HA 0.698 5.178 4.480 -0.000 0.000 0.315 159 M C -3.038 173.265 176.300 0.004 0.000 1.052 159 M CA -2.650 52.651 55.300 0.003 0.000 0.936 159 M CB 0.872 33.473 32.600 0.001 0.000 1.639 159 M HN 0.031 nan 8.290 nan 0.000 0.433 160 P HA 0.468 nan 4.420 nan 0.000 0.261 160 P C -0.538 176.767 177.300 0.009 0.000 1.183 160 P CA 0.359 63.464 63.100 0.009 0.000 0.761 160 P CB 0.021 31.727 31.700 0.011 0.000 0.785 161 R N 0.796 121.302 120.500 0.009 0.000 2.744 161 R HA 0.728 5.068 4.340 -0.000 0.000 0.279 161 R C -0.168 176.139 176.300 0.012 0.000 0.977 161 R CA -0.582 55.523 56.100 0.009 0.000 0.906 161 R CB 0.398 30.701 30.300 0.005 0.000 1.197 161 R HN 0.682 nan 8.270 nan 0.000 0.463 162 K N 0.452 120.860 120.400 0.013 0.000 2.156 162 K HA 0.902 5.222 4.320 -0.000 0.000 0.271 162 K C -0.008 176.598 176.600 0.010 0.000 0.995 162 K CA 0.128 56.426 56.287 0.018 0.000 0.890 162 K CB 0.889 33.403 32.500 0.023 0.000 1.073 162 K HN 2.153 nan 8.250 nan 0.000 0.454 163 V N -0.840 119.077 119.914 0.005 0.000 3.159 163 V HA 0.929 5.048 4.120 -0.000 0.000 0.308 163 V C 0.041 176.124 176.094 -0.017 0.000 1.190 163 V CA -0.876 61.421 62.300 -0.005 0.000 1.037 163 V CB 1.693 33.512 31.823 -0.006 0.000 1.060 163 V HN 1.301 nan 8.190 nan 0.000 0.437 164 R N 3.703 124.191 120.500 -0.021 0.000 2.229 164 R HA 0.703 5.043 4.340 -0.000 0.000 0.332 164 R C -0.271 176.005 176.300 -0.041 0.000 0.989 164 R CA -0.641 55.438 56.100 -0.036 0.000 0.842 164 R CB 0.550 30.834 30.300 -0.025 0.000 1.119 164 R HN 0.898 nan 8.270 nan 0.000 0.456 165 I N 3.789 124.321 120.570 -0.064 0.000 2.821 165 I HA -0.104 4.066 4.170 -0.000 0.000 0.294 165 I C 1.246 177.338 176.117 -0.042 0.000 1.210 165 I CA 0.468 61.734 61.300 -0.057 0.000 1.430 165 I CB 0.812 38.761 38.000 -0.084 0.000 1.356 165 I HN 0.504 nan 8.210 nan 0.000 0.563 166 V N 5.821 125.719 119.914 -0.026 0.000 2.690 166 V HA 0.024 4.144 4.120 -0.000 0.000 0.240 166 V C 0.547 176.631 176.094 -0.017 0.000 1.078 166 V CA 0.890 63.180 62.300 -0.017 0.000 1.102 166 V CB 0.005 31.826 31.823 -0.005 0.000 0.800 166 V HN 0.925 nan 8.190 nan 0.000 0.479 167 Q N -1.420 118.373 119.800 -0.011 0.000 2.426 167 Q HA 0.407 4.747 4.340 -0.000 0.000 0.278 167 Q C -0.806 175.189 176.000 -0.008 0.000 1.007 167 Q CA -0.699 55.098 55.803 -0.011 0.000 0.850 167 Q CB 1.928 30.673 28.738 0.012 0.000 1.427 167 Q HN 0.037 nan 8.270 nan 0.000 0.391 168 I N 0.481 121.033 120.570 -0.030 0.000 4.057 168 I HA 0.062 4.232 4.170 -0.000 0.000 0.334 168 I C -0.059 176.062 176.117 0.006 0.000 1.308 168 I CA -0.120 61.165 61.300 -0.025 0.000 1.125 168 I CB -0.732 37.218 38.000 -0.085 0.000 1.034 168 I HN 0.832 nan 8.210 nan 0.000 0.401 169 N N 2.436 121.136 118.700 -0.001 0.000 2.714 169 N HA -0.228 4.512 4.740 -0.000 0.000 0.252 169 N C 0.831 176.334 175.510 -0.010 0.000 1.014 169 N CA 0.741 53.803 53.050 0.021 0.000 0.735 169 N CB -0.686 37.957 38.487 0.260 0.000 0.924 169 N HN 0.496 nan 8.380 nan 0.000 0.540 170 E N 0.449 120.587 120.200 -0.104 0.000 2.150 170 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 170 E C 1.981 178.599 176.600 0.029 0.000 0.985 170 E CA 0.853 57.221 56.400 -0.054 0.000 0.814 170 E CB 0.133 29.631 29.700 -0.337 0.000 0.752 170 E HN 0.593 nan 8.360 nan 0.000 0.466 171 I N -0.080 120.372 120.570 -0.197 0.000 2.493 171 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 171 I C 0.688 176.715 176.117 -0.149 0.000 1.160 171 I CA 0.886 62.037 61.300 -0.248 0.000 1.445 171 I CB 0.184 37.907 38.000 -0.461 0.000 1.086 171 I HN 0.041 nan 8.210 nan 0.000 0.433 172 F N 0.498 120.493 119.950 0.075 0.000 2.765 172 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 172 F C 0.935 176.776 175.800 0.067 0.000 1.111 172 F CA -0.258 57.778 58.000 0.060 0.000 1.359 172 F CB -0.626 38.403 39.000 0.048 0.000 1.097 172 F HN 0.021 nan 8.300 nan 0.000 0.577 173 Q N 0.251 120.195 119.800 0.240 0.000 2.259 173 Q HA 0.259 4.599 4.340 -0.000 0.000 0.249 173 Q C 1.207 177.253 176.000 0.077 0.000 0.914 173 Q CA -0.072 55.833 55.803 0.170 0.000 0.904 173 Q CB 2.481 31.357 28.738 0.231 0.000 1.213 173 Q HN 0.069 nan 8.270 nan 0.000 0.428 174 V N 0.758 120.688 119.914 0.026 0.000 2.581 174 V HA -0.008 4.112 4.120 -0.000 0.000 0.240 174 V C 0.583 176.626 176.094 -0.084 0.000 1.054 174 V CA 1.003 63.293 62.300 -0.017 0.000 1.076 174 V CB 0.100 31.917 31.823 -0.009 0.000 0.748 174 V HN 0.642 nan 8.190 nan 0.000 0.474 175 E N 1.166 121.312 120.200 -0.090 0.000 2.229 175 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 175 E C 0.414 176.833 176.600 -0.302 0.000 1.030 175 E CA 0.444 56.758 56.400 -0.144 0.000 0.836 175 E CB 1.261 30.913 29.700 -0.080 0.000 1.068 175 E HN 0.513 nan 8.360 nan 0.000 0.401 176 T N -0.801 113.478 114.554 -0.457 0.000 3.091 176 T HA 0.088 4.438 4.350 -0.000 0.000 0.277 176 T C 0.526 174.911 174.700 -0.524 0.000 0.996 176 T CA -0.258 61.254 62.100 -0.980 0.000 0.897 176 T CB 0.019 68.184 68.868 -1.171 0.000 1.109 176 T HN 0.185 nan 8.240 nan 0.000 0.534 177 D N 2.451 122.709 120.400 -0.236 0.000 2.190 177 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 177 D C 1.902 178.195 176.300 -0.012 0.000 0.992 177 D CA 1.177 55.119 54.000 -0.095 0.000 0.854 177 D CB -0.135 40.630 40.800 -0.058 0.000 0.936 177 D HN 0.531 nan 8.370 nan 0.000 0.462 178 Q N -0.806 119.010 119.800 0.027 0.000 2.403 178 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 178 Q C 0.876 177.034 176.000 0.264 0.000 0.932 178 Q CA -0.154 55.722 55.803 0.123 0.000 0.945 178 Q CB 0.213 29.020 28.738 0.115 0.000 1.045 178 Q HN 0.258 nan 8.270 nan 0.000 0.511 179 F N 0.763 120.719 119.950 0.009 0.000 2.075 179 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 179 F C 2.345 178.149 175.800 0.007 0.000 1.113 179 F CA 1.279 59.282 58.000 0.006 0.000 1.218 179 F CB -0.888 38.113 39.000 0.002 0.000 0.984 179 F HN 0.024 nan 8.300 nan 0.000 0.472 180 T N -0.779 113.901 114.554 0.211 0.000 2.904 180 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 180 T C 1.949 176.698 174.700 0.081 0.000 1.059 180 T CA 1.173 63.340 62.100 0.111 0.000 1.137 180 T CB -0.285 68.633 68.868 0.083 0.000 0.879 180 T HN 0.276 nan 8.240 nan 0.000 0.467 181 Q N 0.398 120.251 119.800 0.088 0.000 2.152 181 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 181 Q C 2.070 178.108 176.000 0.063 0.000 0.985 181 Q CA 1.329 57.173 55.803 0.068 0.000 0.863 181 Q CB -0.270 28.509 28.738 0.068 0.000 0.904 181 Q HN 0.502 nan 8.270 nan 0.000 0.422 182 L N -0.176 121.089 121.223 0.069 0.000 2.179 182 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 182 L C 2.254 179.144 176.870 0.034 0.000 1.096 182 L CA 0.420 55.288 54.840 0.047 0.000 0.779 182 L CB -0.209 41.867 42.059 0.029 0.000 0.922 182 L HN 0.261 nan 8.230 nan 0.000 0.443 183 L N -0.400 120.840 121.223 0.028 0.000 2.141 183 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 183 L C 2.036 178.925 176.870 0.032 0.000 1.094 183 L CA 0.871 55.722 54.840 0.019 0.000 0.763 183 L CB -0.469 41.597 42.059 0.013 0.000 0.908 183 L HN 0.263 nan 8.230 nan 0.000 0.437 184 D N 0.293 120.716 120.400 0.038 0.000 2.149 184 D HA -0.074 4.565 4.640 -0.000 0.000 0.201 184 D C 2.055 178.379 176.300 0.040 0.000 0.972 184 D CA 1.295 55.315 54.000 0.034 0.000 0.835 184 D CB 0.068 40.887 40.800 0.032 0.000 0.966 184 D HN 0.262 nan 8.370 nan 0.000 0.476 185 A N 0.590 123.442 122.820 0.054 0.000 2.238 185 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 185 A C 0.253 177.921 177.584 0.140 0.000 1.177 185 A CA 0.315 52.396 52.037 0.074 0.000 0.804 185 A CB -0.130 18.918 19.000 0.079 0.000 0.823 185 A HN 0.064 nan 8.150 nan 0.000 0.482 186 D N -1.177 119.293 120.400 0.116 0.000 2.983 186 D HA -0.180 4.460 4.640 -0.000 0.000 0.225 186 D C -0.205 176.205 176.300 0.183 0.000 1.174 186 D CA 1.026 55.119 54.000 0.155 0.000 0.831 186 D CB -1.536 39.365 40.800 0.169 0.000 1.104 186 D HN 0.619 nan 8.370 nan 0.000 0.421 187 I N 0.346 120.971 120.570 0.092 0.000 2.260 187 I HA 0.269 4.439 4.170 -0.000 0.000 0.297 187 I C 1.299 177.367 176.117 -0.080 0.000 1.143 187 I CA 0.082 61.348 61.300 -0.058 0.000 1.271 187 I CB 0.200 38.190 38.000 -0.018 0.000 1.461 187 I HN 0.089 nan 8.210 nan 0.000 0.530 188 R N 4.618 125.051 120.500 -0.112 0.000 3.006 188 R HA 0.892 5.232 4.340 -0.000 0.000 0.235 188 R C -0.127 176.113 176.300 -0.100 0.000 1.362 188 R CA -0.132 55.913 56.100 -0.091 0.000 1.067 188 R CB 0.210 30.471 30.300 -0.065 0.000 1.396 188 R HN 0.412 nan 8.270 nan 0.000 0.504 189 V N 0.010 119.875 119.914 -0.081 0.000 2.485 189 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 189 V C 1.613 177.669 176.094 -0.064 0.000 1.022 189 V CA 1.389 63.648 62.300 -0.069 0.000 1.067 189 V CB 0.002 31.790 31.823 -0.059 0.000 0.967 189 V HN 2.217 nan 8.190 nan 0.000 0.479 190 G N 3.371 112.132 108.800 -0.065 0.000 2.213 190 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.226 190 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.226 190 G C 0.519 175.373 174.900 -0.077 0.000 0.992 190 G CA 0.228 45.295 45.100 -0.055 0.000 0.632 190 G HN 1.382 nan 8.290 nan 0.000 0.511 191 S N 1.727 117.347 115.700 -0.133 0.000 2.531 191 S HA 0.539 5.009 4.470 -0.000 0.000 0.279 191 S C 0.486 174.941 174.600 -0.241 0.000 1.305 191 S CA 0.616 58.669 58.200 -0.246 0.000 1.058 191 S CB 1.323 64.253 63.200 -0.450 0.000 0.899 191 S HN 1.247 nan 8.310 nan 0.000 0.493 192 E N 1.375 121.478 120.200 -0.162 0.000 2.070 192 E HA 0.539 4.889 4.350 -0.000 0.000 0.282 192 E C -0.417 176.162 176.600 -0.035 0.000 1.104 192 E CA -0.527 55.839 56.400 -0.056 0.000 0.876 192 E CB 0.181 29.898 29.700 0.028 0.000 1.055 192 E HN 0.881 nan 8.360 nan 0.000 0.401 193 V N 0.201 120.083 119.914 -0.054 0.000 2.823 193 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 193 V C 0.264 176.379 176.094 0.034 0.000 1.072 193 V CA -0.552 61.761 62.300 0.021 0.000 0.937 193 V CB 1.504 33.295 31.823 -0.053 0.000 1.013 193 V HN 0.964 nan 8.190 nan 0.000 0.430 194 E N 3.243 123.479 120.200 0.059 0.000 2.331 194 E HA 0.723 5.073 4.350 -0.000 0.000 0.272 194 E C -0.405 176.211 176.600 0.028 0.000 1.036 194 E CA 0.219 56.642 56.400 0.038 0.000 0.864 194 E CB 1.370 31.093 29.700 0.040 0.000 1.035 194 E HN 1.959 nan 8.360 nan 0.000 0.408 195 I N -1.378 119.203 120.570 0.019 0.000 2.828 195 I HA 0.906 5.076 4.170 -0.000 0.000 0.302 195 I C -0.389 175.735 176.117 0.012 0.000 1.101 195 I CA -1.003 60.306 61.300 0.015 0.000 1.031 195 I CB 1.943 39.948 38.000 0.009 0.000 1.231 195 I HN 0.541 nan 8.210 nan 0.000 0.427 196 V N 2.280 122.201 119.914 0.011 0.000 3.076 196 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 196 V C -1.945 174.154 176.094 0.008 0.000 1.461 196 V CA -0.048 62.258 62.300 0.009 0.000 1.029 196 V CB 2.463 34.293 31.823 0.011 0.000 1.061 196 V HN 1.092 nan 8.190 nan 0.000 0.474 202 I N 3.255 123.841 120.570 0.026 0.000 2.483 202 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 202 I C 0.086 176.220 176.117 0.028 0.000 1.112 202 I CA 0.350 61.664 61.300 0.025 0.000 1.350 202 I CB 0.666 38.681 38.000 0.025 0.000 1.419 202 I HN 0.674 nan 8.210 nan 0.000 0.523 203 T N 7.763 122.331 114.554 0.025 0.000 2.756 203 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 203 T C 0.077 174.794 174.700 0.030 0.000 0.985 203 T CA -0.554 61.562 62.100 0.028 0.000 0.955 203 T CB 0.666 69.549 68.868 0.025 0.000 0.930 203 T HN 0.280 nan 8.240 nan 0.000 0.451 204 L N 2.876 124.120 121.223 0.035 0.000 2.305 204 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 204 L C 0.391 177.292 176.870 0.052 0.000 1.085 204 L CA -0.514 54.349 54.840 0.038 0.000 0.813 204 L CB 0.890 42.970 42.059 0.035 0.000 1.157 204 L HN 0.554 nan 8.230 nan 0.000 0.436 205 S N 1.327 117.064 115.700 0.062 0.000 2.478 205 S HA 0.616 5.086 4.470 -0.000 0.000 0.312 205 S C -1.019 173.664 174.600 0.138 0.000 1.094 205 S CA -0.602 57.643 58.200 0.075 0.000 1.081 205 S CB 1.329 64.556 63.200 0.046 0.000 1.007 205 S HN 0.634 nan 8.310 nan 0.000 0.475 206 H N 1.372 120.446 119.070 0.006 0.000 3.064 206 H HA 0.523 5.079 4.556 -0.000 0.000 0.352 206 H C 0.326 175.656 175.328 0.003 0.000 1.260 206 H CA 0.719 56.769 56.048 0.004 0.000 1.160 206 H CB 0.584 30.348 29.762 0.002 0.000 1.879 206 H HN 0.726 nan 8.280 nan 0.000 0.544 207 N N 0.742 119.062 118.700 -0.633 0.000 2.708 207 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 207 N C 1.761 177.177 175.510 -0.156 0.000 1.123 207 N CA 2.132 54.966 53.050 -0.359 0.000 0.739 207 N CB -2.429 35.950 38.487 -0.180 0.000 1.113 207 N HN 1.977 nan 8.380 nan 0.000 0.561 208 G N -3.590 105.136 108.800 -0.124 0.000 2.320 208 G HA2 0.249 4.209 3.960 -0.000 0.000 0.242 208 G HA3 0.249 4.209 3.960 -0.000 0.000 0.242 208 G C 0.710 175.596 174.900 -0.023 0.000 1.033 208 G CA 2.029 47.095 45.100 -0.057 0.000 0.620 208 G HN 2.304 nan 8.290 nan 0.000 0.517 209 K N 0.482 120.872 120.400 -0.015 0.000 2.202 209 K HA 0.638 4.958 4.320 -0.000 0.000 0.264 209 K C -0.005 176.612 176.600 0.028 0.000 1.010 209 K CA 1.073 57.366 56.287 0.009 0.000 0.940 209 K CB 0.092 32.602 32.500 0.015 0.000 0.983 209 K HN 1.717 nan 8.250 nan 0.000 0.475 210 D N 0.654 121.071 120.400 0.028 0.000 2.492 210 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 210 D C -0.846 175.476 176.300 0.035 0.000 1.101 210 D CA -0.489 53.532 54.000 0.034 0.000 0.840 210 D CB 1.542 42.358 40.800 0.026 0.000 1.209 210 D HN 0.492 nan 8.370 nan 0.000 0.524 211 V N 2.252 122.191 119.914 0.042 0.000 2.333 211 V HA 0.334 4.454 4.120 -0.000 0.000 0.274 211 V C 0.469 176.587 176.094 0.040 0.000 1.028 211 V CA -0.720 61.606 62.300 0.043 0.000 0.851 211 V CB 1.129 32.982 31.823 0.050 0.000 1.000 211 V HN 0.753 nan 8.190 nan 0.000 0.456 212 E N 5.280 125.501 120.200 0.036 0.000 2.003 212 E HA 0.296 4.646 4.350 -0.000 0.000 0.279 212 E C -0.352 176.271 176.600 0.039 0.000 1.132 212 E CA -0.385 56.035 56.400 0.034 0.000 0.888 212 E CB 0.470 30.186 29.700 0.028 0.000 1.056 212 E HN 0.599 nan 8.360 nan 0.000 0.399 213 L N 4.505 125.754 121.223 0.044 0.000 2.483 213 L HA 0.089 4.429 4.340 -0.000 0.000 0.275 213 L C 0.538 177.440 176.870 0.053 0.000 1.220 213 L CA 0.047 54.919 54.840 0.053 0.000 0.833 213 L CB 0.228 42.322 42.059 0.058 0.000 1.102 213 L HN 0.511 nan 8.230 nan 0.000 0.490 214 L N 1.481 122.737 121.223 0.056 0.000 2.387 214 L HA 0.165 4.505 4.340 -0.000 0.000 0.266 214 L C 1.315 178.223 176.870 0.065 0.000 1.059 214 L CA -0.548 54.321 54.840 0.048 0.000 0.801 214 L CB 1.277 43.356 42.059 0.033 0.000 1.223 214 L HN 0.696 nan 8.230 nan 0.000 0.456 215 D N 0.453 120.887 120.400 0.056 0.000 2.204 215 D HA -0.265 4.375 4.640 -0.000 0.000 0.189 215 D C 1.077 177.419 176.300 0.070 0.000 1.006 215 D CA 1.904 55.948 54.000 0.074 0.000 0.855 215 D CB 0.061 40.862 40.800 0.002 0.000 0.946 215 D HN 0.605 nan 8.370 nan 0.000 0.448 216 D N 0.659 121.064 120.400 0.007 0.000 2.092 216 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 216 D C 2.491 178.849 176.300 0.097 0.000 0.994 216 D CA 0.525 54.532 54.000 0.011 0.000 0.828 216 D CB -0.292 40.512 40.800 0.006 0.000 0.963 216 D HN 0.228 nan 8.370 nan 0.000 0.450 217 L N 0.672 121.959 121.223 0.105 0.000 2.093 217 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 217 L C 2.606 179.551 176.870 0.124 0.000 1.085 217 L CA 0.842 55.756 54.840 0.123 0.000 0.755 217 L CB -0.351 41.778 42.059 0.116 0.000 0.904 217 L HN -0.030 nan 8.230 nan 0.000 0.435 218 A N -0.532 122.368 122.820 0.134 0.000 1.902 218 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 218 A C 1.953 179.612 177.584 0.124 0.000 1.181 218 A CA 1.753 53.861 52.037 0.119 0.000 0.623 218 A CB -0.715 18.360 19.000 0.125 0.000 0.818 218 A HN 0.402 nan 8.150 nan 0.000 0.443 219 H N -0.178 118.912 119.070 0.032 0.000 2.389 219 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 219 H C 2.589 177.938 175.328 0.036 0.000 1.081 219 H CA 2.206 58.270 56.048 0.027 0.000 1.345 219 H CB -0.178 29.598 29.762 0.022 0.000 1.393 219 H HN 0.673 nan 8.280 nan 0.000 0.520 220 T N -1.337 113.329 114.554 0.187 0.000 2.901 220 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 220 T C 1.164 175.932 174.700 0.113 0.000 1.035 220 T CA 0.007 62.196 62.100 0.148 0.000 1.142 220 T CB -0.366 68.609 68.868 0.178 0.000 0.869 220 T HN 0.055 nan 8.240 nan 0.000 0.442 221 I N 3.007 123.634 120.570 0.095 0.000 2.752 221 I HA 0.345 4.514 4.170 -0.000 0.000 0.289 221 I C 0.987 177.130 176.117 0.043 0.000 1.197 221 I CA -0.024 61.312 61.300 0.061 0.000 1.432 221 I CB 0.022 38.050 38.000 0.047 0.000 1.359 221 I HN 0.418 nan 8.210 nan 0.000 0.571 222 R N 5.756 126.276 120.500 0.032 0.000 2.637 222 R HA 0.918 5.258 4.340 -0.000 0.000 0.291 222 R C -0.685 175.619 176.300 0.006 0.000 0.963 222 R CA -0.077 56.036 56.100 0.020 0.000 0.901 222 R CB 1.331 31.648 30.300 0.028 0.000 1.160 222 R HN 0.683 nan 8.270 nan 0.000 0.457 223 I N -0.028 120.542 120.570 0.000 0.000 2.647 223 I HA 0.951 5.120 4.170 -0.000 0.000 0.295 223 I C 0.269 176.383 176.117 -0.005 0.000 1.078 223 I CA -0.606 60.690 61.300 -0.007 0.000 1.048 223 I CB 0.866 38.860 38.000 -0.010 0.000 1.239 223 I HN 1.267 nan 8.210 nan 0.000 0.421 224 E N 2.266 122.461 120.200 -0.007 0.000 2.790 224 E HA 0.922 5.272 4.350 -0.000 0.000 0.256 224 E C 0.171 176.768 176.600 -0.005 0.000 1.246 224 E CA 0.305 56.702 56.400 -0.004 0.000 1.041 224 E CB 0.309 30.006 29.700 -0.004 0.000 1.272 224 E HN 2.345 nan 8.360 nan 0.000 0.603 225 E N 0.000 120.198 120.200 -0.003 0.000 2.725 225 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 225 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 225 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440