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 2z0v_1_A DATA FIRST_RESID 7 DATA SEQUENCE DDEFLDXERK IDVTNKVVAE ILSKTTEYLQ PNPAYRAKLG XLNTVSKIRG DATA SEQUENCE QVKTTGYPQT EGLLGDCXLK YGKELGEDST FGNALIEVGE SXKLXAEVKD DATA SEQUENCE SLDINVKQTF IDPLQLLQDK DLKEIGHHLK KLEGRRLDYD YKKKRVGKIP DATA SEQUENCE DEEVRQAVEK FEESKELAER SXFNFLENDV EQVSQLAVFI EAALDYHRQS DATA SEQUENCE TEILQELQSK LQXRISAASS VPR 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.385 176.300 0.141 0.000 2.045 7 D CA 0.000 54.045 54.000 0.075 0.000 0.868 7 D CB 0.000 40.817 40.800 0.029 0.000 0.688 8 D N 1.074 121.542 120.400 0.112 0.000 2.190 8 D HA -0.179 4.462 4.640 0.001 0.000 0.200 8 D C 1.699 178.075 176.300 0.126 0.000 0.992 8 D CA 1.121 55.191 54.000 0.115 0.000 0.854 8 D CB 0.111 40.957 40.800 0.077 0.000 0.936 8 D HN 0.265 nan 8.370 nan 0.000 0.462 9 E N -0.519 119.754 120.200 0.121 0.000 2.233 9 E HA -0.214 4.137 4.350 0.001 0.000 0.199 9 E C 1.714 178.405 176.600 0.152 0.000 1.004 9 E CA 0.678 57.148 56.400 0.117 0.000 0.819 9 E CB -0.204 29.559 29.700 0.107 0.000 0.738 9 E HN 0.416 nan 8.360 nan 0.000 0.478 10 F N 0.534 120.505 119.950 0.034 0.000 2.164 10 F HA 0.016 4.544 4.527 0.002 0.000 0.287 10 F C 2.237 178.061 175.800 0.041 0.000 1.086 10 F CA 0.590 58.611 58.000 0.035 0.000 1.249 10 F CB -0.262 38.747 39.000 0.015 0.000 1.059 10 F HN -0.132 nan 8.300 nan 0.000 0.490 11 L N 0.137 121.505 121.223 0.241 0.000 2.261 11 L HA -0.179 4.162 4.340 0.001 0.000 0.216 11 L C 0.629 177.515 176.870 0.026 0.000 1.114 11 L CA 0.871 55.787 54.840 0.126 0.000 0.777 11 L CB -0.867 41.282 42.059 0.149 0.000 0.910 11 L HN 0.236 nan 8.230 nan 0.000 0.440 15 R N 1.219 121.697 120.500 -0.036 0.000 2.105 15 R HA -0.093 4.248 4.340 0.001 0.000 0.239 15 R C 1.777 178.073 176.300 -0.008 0.000 1.135 15 R CA 1.565 57.658 56.100 -0.012 0.000 0.967 15 R CB 0.151 30.450 30.300 -0.000 0.000 0.861 15 R HN -0.025 nan 8.270 nan 0.000 0.442 16 K N 0.682 121.077 120.400 -0.008 0.000 1.973 16 K HA -0.125 4.196 4.320 0.001 0.000 0.212 16 K C 2.115 178.735 176.600 0.033 0.000 1.047 16 K CA 1.299 57.591 56.287 0.009 0.000 0.937 16 K CB -0.571 31.933 32.500 0.006 0.000 0.721 16 K HN 0.267 nan 8.250 nan 0.000 0.440 17 I N 1.926 122.516 120.570 0.034 0.000 2.399 17 I HA -0.285 3.886 4.170 0.001 0.000 0.254 17 I C 2.345 178.463 176.117 0.002 0.000 1.146 17 I CA 1.218 62.545 61.300 0.045 0.000 1.412 17 I CB -0.331 37.653 38.000 -0.027 0.000 1.076 17 I HN 0.258 nan 8.210 nan 0.000 0.432 18 D N 0.866 121.259 120.400 -0.012 0.000 2.097 18 D HA -0.124 4.516 4.640 0.001 0.000 0.197 18 D C 2.211 178.508 176.300 -0.005 0.000 0.984 18 D CA 1.341 55.331 54.000 -0.017 0.000 0.826 18 D CB 0.172 40.962 40.800 -0.016 0.000 0.973 18 D HN 0.143 nan 8.370 nan 0.000 0.460 19 V N 0.846 120.763 119.914 0.006 0.000 2.343 19 V HA -0.218 3.903 4.120 0.001 0.000 0.247 19 V C 2.664 178.770 176.094 0.019 0.000 1.051 19 V CA 1.957 64.263 62.300 0.009 0.000 1.036 19 V CB -1.028 30.801 31.823 0.010 0.000 0.654 19 V HN 0.231 nan 8.190 nan 0.000 0.451 20 T N 0.650 115.232 114.554 0.046 0.000 2.624 20 T HA -0.252 4.098 4.350 0.001 0.000 0.268 20 T C 1.847 176.576 174.700 0.049 0.000 1.041 20 T CA 2.004 64.153 62.100 0.081 0.000 1.159 20 T CB -0.485 68.507 68.868 0.206 0.000 0.863 20 T HN 0.489 nan 8.240 nan 0.000 0.434 21 N N 1.132 119.843 118.700 0.018 0.000 2.069 21 N HA -0.101 4.640 4.740 0.001 0.000 0.191 21 N C 1.915 177.414 175.510 -0.018 0.000 1.031 21 N CA 1.259 54.299 53.050 -0.016 0.000 0.852 21 N CB -0.246 38.214 38.487 -0.044 0.000 1.018 21 N HN 0.468 nan 8.380 nan 0.000 0.423 22 K N 0.655 121.047 120.400 -0.014 0.000 2.113 22 K HA -0.078 4.243 4.320 0.001 0.000 0.208 22 K C 2.142 178.734 176.600 -0.014 0.000 1.047 22 K CA 0.847 57.125 56.287 -0.016 0.000 0.928 22 K CB -0.157 32.337 32.500 -0.010 0.000 0.716 22 K HN -0.017 nan 8.250 nan 0.000 0.446 23 V N 0.562 120.473 119.914 -0.004 0.000 2.244 23 V HA -0.227 3.894 4.120 0.001 0.000 0.244 23 V C 2.221 178.305 176.094 -0.017 0.000 1.042 23 V CA 1.495 63.794 62.300 -0.003 0.000 1.006 23 V CB -0.405 31.425 31.823 0.012 0.000 0.641 23 V HN 0.074 nan 8.190 nan 0.000 0.446 24 V N 0.555 120.460 119.914 -0.016 0.000 2.219 24 V HA -0.336 3.785 4.120 0.001 0.000 0.248 24 V C 2.783 178.829 176.094 -0.080 0.000 1.053 24 V CA 2.444 64.717 62.300 -0.045 0.000 1.009 24 V CB -1.351 30.458 31.823 -0.023 0.000 0.636 24 V HN 0.568 nan 8.190 nan 0.000 0.445 25 A N -0.876 121.906 122.820 -0.064 0.000 1.917 25 A HA -0.260 4.061 4.320 0.001 0.000 0.219 25 A C 2.221 179.763 177.584 -0.070 0.000 1.182 25 A CA 1.962 53.958 52.037 -0.070 0.000 0.633 25 A CB -0.507 18.461 19.000 -0.054 0.000 0.819 25 A HN 0.573 nan 8.150 nan 0.000 0.448 26 E N -0.238 119.930 120.200 -0.054 0.000 2.077 26 E HA -0.140 4.211 4.350 0.001 0.000 0.193 26 E C 1.995 178.559 176.600 -0.060 0.000 0.989 26 E CA 1.092 57.465 56.400 -0.045 0.000 0.800 26 E CB -0.325 29.358 29.700 -0.027 0.000 0.746 26 E HN 0.740 nan 8.360 nan 0.000 0.452 27 I N 0.848 121.371 120.570 -0.079 0.000 2.361 27 I HA -0.261 3.910 4.170 0.001 0.000 0.251 27 I C 2.424 178.425 176.117 -0.194 0.000 1.133 27 I CA 0.649 61.880 61.300 -0.115 0.000 1.413 27 I CB -0.182 37.745 38.000 -0.121 0.000 1.073 27 I HN 0.068 nan 8.210 nan 0.000 0.424 28 L N -0.075 121.029 121.223 -0.199 0.000 2.046 28 L HA -0.197 4.144 4.340 0.001 0.000 0.208 28 L C 2.662 179.457 176.870 -0.126 0.000 1.077 28 L CA 1.401 56.117 54.840 -0.208 0.000 0.747 28 L CB -0.393 41.563 42.059 -0.172 0.000 0.896 28 L HN 0.222 nan 8.230 nan 0.000 0.432 29 S N -0.704 114.946 115.700 -0.084 0.000 2.362 29 S HA -0.081 4.390 4.470 0.001 0.000 0.221 29 S C 1.890 176.476 174.600 -0.023 0.000 1.032 29 S CA 0.625 58.795 58.200 -0.049 0.000 0.973 29 S CB -0.113 63.064 63.200 -0.039 0.000 0.849 29 S HN 0.245 nan 8.310 nan 0.000 0.465 30 K N 1.591 121.978 120.400 -0.022 0.000 2.097 30 K HA 0.010 4.331 4.320 0.001 0.000 0.206 30 K C 2.248 178.878 176.600 0.049 0.000 1.049 30 K CA 1.302 57.597 56.287 0.012 0.000 0.933 30 K CB -1.332 31.167 32.500 -0.001 0.000 0.717 30 K HN 0.343 nan 8.250 nan 0.000 0.442 31 T N 1.158 115.711 114.554 -0.002 0.000 2.674 31 T HA -0.111 4.240 4.350 0.001 0.000 0.265 31 T C 1.951 176.733 174.700 0.138 0.000 1.039 31 T CA 1.998 64.125 62.100 0.044 0.000 1.150 31 T CB -0.370 68.433 68.868 -0.107 0.000 0.864 31 T HN 0.282 nan 8.240 nan 0.000 0.427 32 T N 2.219 116.796 114.554 0.038 0.000 2.684 32 T HA -0.119 4.231 4.350 0.001 0.000 0.267 32 T C 1.936 176.665 174.700 0.049 0.000 1.036 32 T CA 1.360 63.478 62.100 0.030 0.000 1.148 32 T CB -0.343 68.515 68.868 -0.017 0.000 0.863 32 T HN 0.559 nan 8.240 nan 0.000 0.436 33 E N -0.157 120.076 120.200 0.055 0.000 2.153 33 E HA -0.158 4.193 4.350 0.001 0.000 0.194 33 E C 1.912 178.578 176.600 0.110 0.000 0.988 33 E CA 0.963 57.397 56.400 0.057 0.000 0.811 33 E CB -0.261 29.470 29.700 0.051 0.000 0.746 33 E HN 0.598 nan 8.360 nan 0.000 0.466 34 Y N 1.846 122.161 120.300 0.025 0.000 2.089 34 Y HA -0.225 4.326 4.550 0.002 0.000 0.282 34 Y C 1.965 177.888 175.900 0.038 0.000 1.139 34 Y CA 1.494 59.626 58.100 0.052 0.000 1.123 34 Y CB -0.516 38.003 38.460 0.097 0.000 0.980 34 Y HN -0.096 nan 8.280 nan 0.000 0.493 35 L N -0.408 120.788 121.223 -0.045 0.000 2.012 35 L HA -0.207 4.134 4.340 0.001 0.000 0.210 35 L C 0.873 177.668 176.870 -0.125 0.000 1.073 35 L CA 1.678 56.413 54.840 -0.175 0.000 0.748 35 L CB -0.494 41.556 42.059 -0.015 0.000 0.891 35 L HN 0.207 nan 8.230 nan 0.000 0.431 36 Q N -1.304 118.462 119.800 -0.057 0.000 2.788 36 Q HA 0.222 4.563 4.340 0.001 0.000 0.261 36 Q C -1.871 174.115 176.000 -0.022 0.000 1.029 36 Q CA -2.099 53.678 55.803 -0.044 0.000 0.848 36 Q CB 1.073 29.763 28.738 -0.080 0.000 1.185 36 Q HN -0.087 nan 8.270 nan 0.000 0.482 37 P HA -0.168 nan 4.420 nan 0.000 0.217 37 P C -0.144 177.144 177.300 -0.020 0.000 1.148 37 P CA 0.972 64.073 63.100 0.002 0.000 0.828 37 P CB 0.283 31.992 31.700 0.014 0.000 0.783 38 N N -0.350 118.335 118.700 -0.025 0.000 2.405 38 N HA 0.042 4.783 4.740 0.001 0.000 0.260 38 N C -1.761 173.648 175.510 -0.168 0.000 1.152 38 N CA -1.940 51.056 53.050 -0.090 0.000 0.948 38 N CB 0.143 38.582 38.487 -0.081 0.000 1.111 38 N HN -0.079 nan 8.380 nan 0.000 0.485 39 P HA -0.136 nan 4.420 nan 0.000 0.222 39 P C 0.586 177.744 177.300 -0.235 0.000 1.142 39 P CA 0.917 63.924 63.100 -0.154 0.000 0.788 39 P CB 0.157 31.790 31.700 -0.113 0.000 0.767 40 A N -1.597 120.974 122.820 -0.414 0.000 2.019 40 A HA -0.176 4.145 4.320 0.001 0.000 0.219 40 A C 1.164 178.418 177.584 -0.551 0.000 1.164 40 A CA 1.449 53.134 52.037 -0.587 0.000 0.644 40 A CB -1.332 17.095 19.000 -0.955 0.000 0.805 40 A HN 0.221 nan 8.150 nan 0.000 0.449 41 Y N -1.299 118.896 120.300 -0.175 0.000 2.500 41 Y HA 0.257 4.808 4.550 0.001 0.000 0.246 41 Y C 1.970 177.655 175.900 -0.357 0.000 1.146 41 Y CA -0.749 57.148 58.100 -0.337 0.000 1.230 41 Y CB -0.158 37.943 38.460 -0.598 0.000 1.214 41 Y HN 0.182 nan 8.280 nan 0.000 0.526 42 R N 0.707 121.133 120.500 -0.124 0.000 2.083 42 R HA -0.169 4.171 4.340 0.001 0.000 0.237 42 R C 2.344 178.597 176.300 -0.078 0.000 1.137 42 R CA 1.520 57.559 56.100 -0.102 0.000 0.951 42 R CB -0.559 29.696 30.300 -0.076 0.000 0.851 42 R HN 0.347 nan 8.270 nan 0.000 0.434 43 A N 1.873 124.658 122.820 -0.059 0.000 1.858 43 A HA -0.162 4.159 4.320 0.001 0.000 0.216 43 A C 1.869 179.453 177.584 -0.000 0.000 1.190 43 A CA 1.303 53.324 52.037 -0.026 0.000 0.617 43 A CB -0.329 18.660 19.000 -0.018 0.000 0.827 43 A HN 0.199 nan 8.150 nan 0.000 0.443 44 K N -0.678 119.731 120.400 0.014 0.000 2.589 44 K HA -0.008 4.313 4.320 0.001 0.000 0.195 44 K C 1.488 178.164 176.600 0.127 0.000 1.040 44 K CA 0.787 57.132 56.287 0.096 0.000 0.950 44 K CB -0.277 32.342 32.500 0.199 0.000 0.781 44 K HN 0.573 nan 8.250 nan 0.000 0.486 45 L N -0.757 120.472 121.223 0.010 0.000 2.408 45 L HA 0.174 4.515 4.340 0.001 0.000 0.215 45 L C 1.095 178.003 176.870 0.062 0.000 1.081 45 L CA 0.075 54.952 54.840 0.062 0.000 0.840 45 L CB 0.146 42.175 42.059 -0.050 0.000 1.002 45 L HN 0.057 nan 8.230 nan 0.000 0.468 49 N N 0.407 119.123 118.700 0.026 0.000 2.335 49 N HA 0.527 5.268 4.740 0.001 0.000 0.304 49 N C -0.778 174.741 175.510 0.015 0.000 1.135 49 N CA -0.565 52.497 53.050 0.020 0.000 0.817 49 N CB 2.329 40.824 38.487 0.015 0.000 1.294 49 N HN 0.409 nan 8.380 nan 0.000 0.497 50 T N 0.552 115.116 114.554 0.016 0.000 2.851 50 T HA 0.259 4.610 4.350 0.001 0.000 0.298 50 T C 0.738 175.442 174.700 0.007 0.000 0.977 50 T CA -0.565 61.543 62.100 0.013 0.000 1.126 50 T CB 0.332 69.210 68.868 0.018 0.000 0.916 50 T HN 0.318 nan 8.240 nan 0.000 0.529 51 V N 1.780 121.695 119.914 0.002 0.000 2.644 51 V HA 0.725 4.846 4.120 0.001 0.000 0.295 51 V C 0.461 176.554 176.094 -0.000 0.000 1.053 51 V CA -1.114 61.185 62.300 -0.002 0.000 0.987 51 V CB 1.256 33.073 31.823 -0.009 0.000 1.006 51 V HN 0.927 nan 8.190 nan 0.000 0.472 52 S N 2.698 118.398 115.700 -0.001 0.000 2.584 52 S HA 0.476 4.947 4.470 0.001 0.000 0.273 52 S C -0.030 174.569 174.600 -0.002 0.000 1.311 52 S CA -0.662 57.538 58.200 0.000 0.000 1.034 52 S CB 0.938 64.138 63.200 0.000 0.000 0.939 52 S HN 0.841 nan 8.310 nan 0.000 0.513 53 K N 2.415 122.814 120.400 -0.002 0.000 3.010 53 K HA 0.377 4.698 4.320 0.001 0.000 0.211 53 K C 0.422 177.020 176.600 -0.003 0.000 1.146 53 K CA -0.104 56.181 56.287 -0.003 0.000 1.070 53 K CB -0.067 32.431 32.500 -0.003 0.000 0.908 53 K HN 0.617 nan 8.250 nan 0.000 0.463 54 I N 1.172 121.741 120.570 -0.003 0.000 2.394 54 I HA -0.239 3.932 4.170 0.001 0.000 0.251 54 I C 1.720 177.834 176.117 -0.004 0.000 1.136 54 I CA 1.457 62.756 61.300 -0.003 0.000 1.425 54 I CB 0.096 38.095 38.000 -0.002 0.000 1.079 54 I HN 0.273 nan 8.210 nan 0.000 0.425 55 R N 0.305 120.802 120.500 -0.005 0.000 2.577 55 R HA 0.526 4.867 4.340 0.001 0.000 0.344 55 R C 0.190 176.485 176.300 -0.008 0.000 1.037 55 R CA -0.028 56.068 56.100 -0.006 0.000 1.102 55 R CB 0.541 30.837 30.300 -0.006 0.000 1.313 55 R HN 0.125 nan 8.270 nan 0.000 0.561 56 G N 0.657 109.453 108.800 -0.008 0.000 2.345 56 G HA2 0.013 3.973 3.960 0.001 0.000 0.310 56 G HA3 0.013 3.973 3.960 0.001 0.000 0.310 56 G C -1.829 173.065 174.900 -0.010 0.000 1.476 56 G CA -1.062 44.032 45.100 -0.009 0.000 0.978 56 G HN 0.065 nan 8.290 nan 0.000 0.656 57 Q N -0.080 119.714 119.800 -0.011 0.000 2.636 57 Q HA 0.562 4.903 4.340 0.001 0.000 0.233 57 Q C -0.175 175.815 176.000 -0.017 0.000 1.143 57 Q CA -0.351 55.445 55.803 -0.011 0.000 0.969 57 Q CB 1.677 30.410 28.738 -0.009 0.000 1.185 57 Q HN 0.487 nan 8.270 nan 0.000 0.546 58 V N 2.482 122.384 119.914 -0.020 0.000 2.349 58 V HA 0.315 4.436 4.120 0.001 0.000 0.284 58 V C -0.331 175.744 176.094 -0.033 0.000 1.014 58 V CA -0.826 61.457 62.300 -0.028 0.000 0.826 58 V CB 1.403 33.209 31.823 -0.029 0.000 1.009 58 V HN 0.489 nan 8.190 nan 0.000 0.431 59 K N 3.635 124.012 120.400 -0.039 0.000 2.300 59 K HA 0.386 4.707 4.320 0.001 0.000 0.264 59 K C 0.477 177.032 176.600 -0.075 0.000 1.083 59 K CA -0.352 55.908 56.287 -0.046 0.000 0.958 59 K CB 0.948 33.425 32.500 -0.038 0.000 1.318 59 K HN 0.791 nan 8.250 nan 0.000 0.448 60 T N -1.329 113.178 114.554 -0.078 0.000 2.868 60 T HA 0.032 4.383 4.350 0.001 0.000 0.292 60 T C 1.080 175.680 174.700 -0.165 0.000 1.028 60 T CA -0.393 61.640 62.100 -0.111 0.000 1.059 60 T CB 1.676 70.494 68.868 -0.084 0.000 0.991 60 T HN 0.438 nan 8.240 nan 0.000 0.531 61 T N -0.881 113.512 114.554 -0.270 0.000 3.019 61 T HA 0.423 4.774 4.350 0.001 0.000 0.247 61 T C 1.657 176.079 174.700 -0.464 0.000 0.992 61 T CA 1.123 62.928 62.100 -0.492 0.000 1.036 61 T CB -0.752 67.607 68.868 -0.848 0.000 1.063 61 T HN 1.555 nan 8.240 nan 0.000 0.476 62 G N 0.782 109.396 108.800 -0.309 0.000 2.175 62 G HA2 -0.156 3.805 3.960 0.001 0.000 0.244 62 G HA3 -0.156 3.805 3.960 0.001 0.000 0.244 62 G C -0.005 174.878 174.900 -0.029 0.000 0.982 62 G CA 0.499 45.537 45.100 -0.104 0.000 0.641 62 G HN 1.058 nan 8.290 nan 0.000 0.527 63 Y N -1.795 118.403 120.300 -0.171 0.000 2.552 63 Y HA 0.766 5.317 4.550 0.001 0.000 0.337 63 Y C -2.722 172.924 175.900 -0.424 0.000 1.094 63 Y CA -2.487 55.387 58.100 -0.377 0.000 1.028 63 Y CB 0.650 38.749 38.460 -0.601 0.000 1.321 63 Y HN 0.093 nan 8.280 nan 0.000 0.456 64 P HA 0.215 nan 4.420 nan 0.000 0.274 64 P C -1.179 176.033 177.300 -0.147 0.000 1.256 64 P CA -0.216 62.767 63.100 -0.194 0.000 0.795 64 P CB 1.351 32.992 31.700 -0.098 0.000 1.038 65 Q N -0.398 119.368 119.800 -0.056 0.000 2.345 65 Q HA 0.210 4.551 4.340 0.001 0.000 0.268 65 Q C 1.415 177.432 176.000 0.027 0.000 1.054 65 Q CA -0.339 55.470 55.803 0.010 0.000 0.835 65 Q CB 1.840 30.581 28.738 0.005 0.000 1.339 65 Q HN 0.547 nan 8.270 nan 0.000 0.447 66 T N -0.776 113.811 114.554 0.056 0.000 2.665 66 T HA -0.237 4.114 4.350 0.001 0.000 0.268 66 T C 1.111 175.838 174.700 0.045 0.000 1.035 66 T CA 1.897 64.034 62.100 0.061 0.000 1.151 66 T CB -0.019 68.888 68.868 0.065 0.000 0.862 66 T HN 0.524 nan 8.240 nan 0.000 0.438 67 E N 1.592 121.816 120.200 0.040 0.000 2.118 67 E HA 0.046 4.397 4.350 0.001 0.000 0.195 67 E C 2.496 179.108 176.600 0.020 0.000 0.992 67 E CA 1.259 57.679 56.400 0.033 0.000 0.804 67 E CB -1.009 28.713 29.700 0.036 0.000 0.741 67 E HN 0.697 nan 8.360 nan 0.000 0.458 68 G N 0.393 109.199 108.800 0.010 0.000 2.394 68 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 68 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 68 G C 1.515 176.419 174.900 0.007 0.000 1.165 68 G CA 0.472 45.570 45.100 -0.003 0.000 0.784 68 G HN 0.117 nan 8.290 nan 0.000 0.535 69 L N -0.188 121.047 121.223 0.020 0.000 1.955 69 L HA -0.080 4.261 4.340 0.001 0.000 0.213 69 L C 2.800 179.692 176.870 0.037 0.000 1.072 69 L CA 1.018 55.878 54.840 0.033 0.000 0.755 69 L CB -0.618 41.472 42.059 0.052 0.000 0.888 69 L HN 0.184 nan 8.230 nan 0.000 0.432 70 L N -0.254 120.994 121.223 0.041 0.000 2.010 70 L HA -0.269 4.071 4.340 0.001 0.000 0.219 70 L C 2.454 179.345 176.870 0.035 0.000 1.077 70 L CA 1.893 56.758 54.840 0.043 0.000 0.773 70 L CB -0.811 41.273 42.059 0.041 0.000 0.892 70 L HN 0.408 nan 8.230 nan 0.000 0.436 71 G N -1.188 107.625 108.800 0.022 0.000 2.442 71 G HA2 -0.296 3.665 3.960 0.001 0.000 0.219 71 G HA3 -0.296 3.665 3.960 0.001 0.000 0.219 71 G C 1.135 176.037 174.900 0.005 0.000 1.141 71 G CA 0.977 46.083 45.100 0.009 0.000 0.763 71 G HN 0.402 nan 8.290 nan 0.000 0.554 72 D N 0.158 120.563 120.400 0.007 0.000 2.097 72 D HA -0.054 4.587 4.640 0.001 0.000 0.195 72 D C 1.866 178.171 176.300 0.008 0.000 0.989 72 D CA 0.529 54.528 54.000 -0.003 0.000 0.827 72 D CB -0.547 40.252 40.800 -0.002 0.000 0.966 72 D HN 0.215 nan 8.370 nan 0.000 0.456 76 K N 0.721 121.054 120.400 -0.112 0.000 2.009 76 K HA -0.158 4.163 4.320 0.001 0.000 0.210 76 K C 1.827 178.246 176.600 -0.302 0.000 1.049 76 K CA 2.400 58.539 56.287 -0.246 0.000 0.929 76 K CB -0.194 32.079 32.500 -0.378 0.000 0.714 76 K HN 0.315 nan 8.250 nan 0.000 0.440 77 Y N -0.517 119.752 120.300 -0.052 0.000 2.517 77 Y HA 0.137 4.688 4.550 0.001 0.000 0.281 77 Y C 2.247 178.090 175.900 -0.094 0.000 1.125 77 Y CA 0.475 58.541 58.100 -0.056 0.000 1.283 77 Y CB -0.002 38.432 38.460 -0.043 0.000 1.042 77 Y HN 0.242 nan 8.280 nan 0.000 0.547 78 G N 0.504 109.299 108.800 -0.008 0.000 2.408 78 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 78 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 78 G C 1.564 176.428 174.900 -0.060 0.000 1.150 78 G CA 0.698 45.741 45.100 -0.095 0.000 0.776 78 G HN 0.310 nan 8.290 nan 0.000 0.542 79 K N 0.090 120.460 120.400 -0.050 0.000 2.167 79 K HA 0.065 4.386 4.320 0.001 0.000 0.203 79 K C 2.253 178.838 176.600 -0.024 0.000 1.052 79 K CA 0.941 57.204 56.287 -0.041 0.000 0.956 79 K CB -0.015 32.454 32.500 -0.051 0.000 0.735 79 K HN 0.388 nan 8.250 nan 0.000 0.451 80 E N 1.359 121.548 120.200 -0.019 0.000 2.106 80 E HA -0.146 4.205 4.350 0.001 0.000 0.192 80 E C 1.861 178.483 176.600 0.036 0.000 0.984 80 E CA 0.674 57.080 56.400 0.009 0.000 0.806 80 E CB 0.024 29.743 29.700 0.031 0.000 0.750 80 E HN 0.181 nan 8.360 nan 0.000 0.458 81 L N -0.258 120.990 121.223 0.042 0.000 1.990 81 L HA -0.088 4.253 4.340 0.001 0.000 0.213 81 L C 1.118 178.009 176.870 0.035 0.000 1.072 81 L CA 1.223 56.092 54.840 0.048 0.000 0.755 81 L CB -0.347 41.733 42.059 0.036 0.000 0.889 81 L HN 0.367 nan 8.230 nan 0.000 0.432 82 G N -1.519 107.292 108.800 0.018 0.000 2.312 82 G HA2 -0.084 3.877 3.960 0.001 0.000 0.322 82 G HA3 -0.084 3.877 3.960 0.001 0.000 0.322 82 G C 0.055 174.961 174.900 0.010 0.000 1.645 82 G CA -0.220 44.889 45.100 0.015 0.000 0.919 82 G HN -0.003 nan 8.290 nan 0.000 0.699 83 E N 0.337 120.540 120.200 0.005 0.000 2.273 83 E HA -0.152 4.199 4.350 0.001 0.000 0.198 83 E C 1.130 177.735 176.600 0.009 0.000 1.002 83 E CA 1.847 58.248 56.400 0.003 0.000 0.828 83 E CB 0.136 29.837 29.700 0.001 0.000 0.747 83 E HN 0.487 nan 8.360 nan 0.000 0.491 84 D N -0.119 120.290 120.400 0.015 0.000 2.327 84 D HA -0.011 4.630 4.640 0.001 0.000 0.205 84 D C 0.468 176.785 176.300 0.029 0.000 0.989 84 D CA 0.199 54.211 54.000 0.020 0.000 0.873 84 D CB 0.049 40.860 40.800 0.019 0.000 0.955 84 D HN -0.043 nan 8.370 nan 0.000 0.515 85 S N -0.132 115.589 115.700 0.036 0.000 2.533 85 S HA 0.059 4.529 4.470 0.001 0.000 0.282 85 S C 1.375 176.014 174.600 0.064 0.000 1.304 85 S CA -0.125 58.110 58.200 0.059 0.000 1.063 85 S CB 0.929 64.171 63.200 0.069 0.000 0.881 85 S HN 0.030 nan 8.310 nan 0.000 0.493 86 T N 5.480 120.088 114.554 0.090 0.000 2.851 86 T HA -0.036 4.315 4.350 0.001 0.000 0.262 86 T C 1.306 176.096 174.700 0.150 0.000 1.043 86 T CA 0.937 63.094 62.100 0.095 0.000 1.140 86 T CB -0.384 68.536 68.868 0.087 0.000 0.872 86 T HN 0.720 nan 8.240 nan 0.000 0.446 87 F N 2.337 122.294 119.950 0.012 0.000 2.171 87 F HA 0.095 4.622 4.527 0.001 0.000 0.300 87 F C 2.272 178.084 175.800 0.020 0.000 1.090 87 F CA 0.948 58.956 58.000 0.014 0.000 1.293 87 F CB -0.913 38.094 39.000 0.012 0.000 1.013 87 F HN 0.156 nan 8.300 nan 0.000 0.486 88 G N -0.341 108.395 108.800 -0.107 0.000 2.403 88 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 88 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 88 G C 1.486 176.307 174.900 -0.131 0.000 1.154 88 G CA 0.742 45.716 45.100 -0.209 0.000 0.784 88 G HN 0.345 nan 8.290 nan 0.000 0.538 89 N N 1.017 119.688 118.700 -0.048 0.000 2.188 89 N HA 0.009 4.750 4.740 0.001 0.000 0.184 89 N C 2.361 177.853 175.510 -0.030 0.000 1.018 89 N CA 1.265 54.299 53.050 -0.027 0.000 0.858 89 N CB -0.238 38.251 38.487 0.003 0.000 0.989 89 N HN 0.309 nan 8.380 nan 0.000 0.426 90 A N 0.099 122.909 122.820 -0.016 0.000 1.897 90 A HA -0.011 4.310 4.320 0.001 0.000 0.215 90 A C 1.937 179.490 177.584 -0.050 0.000 1.181 90 A CA 0.788 52.827 52.037 0.003 0.000 0.620 90 A CB -0.609 18.440 19.000 0.082 0.000 0.821 90 A HN 0.149 nan 8.150 nan 0.000 0.443 91 L N 0.037 121.161 121.223 -0.165 0.000 2.127 91 L HA -0.140 4.201 4.340 0.001 0.000 0.211 91 L C 2.286 179.084 176.870 -0.119 0.000 1.089 91 L CA 1.405 56.112 54.840 -0.221 0.000 0.757 91 L CB -0.639 41.138 42.059 -0.470 0.000 0.899 91 L HN 0.424 nan 8.230 nan 0.000 0.434 92 I N -1.304 119.208 120.570 -0.097 0.000 2.233 92 I HA -0.257 3.914 4.170 0.001 0.000 0.243 92 I C 2.351 178.443 176.117 -0.041 0.000 1.093 92 I CA 0.973 62.236 61.300 -0.062 0.000 1.380 92 I CB -0.208 37.760 38.000 -0.053 0.000 1.067 92 I HN 0.288 nan 8.210 nan 0.000 0.413 93 E N 0.363 120.544 120.200 -0.032 0.000 2.077 93 E HA -0.181 4.170 4.350 0.001 0.000 0.193 93 E C 2.295 178.886 176.600 -0.014 0.000 0.989 93 E CA 1.309 57.698 56.400 -0.018 0.000 0.800 93 E CB 0.074 29.769 29.700 -0.009 0.000 0.746 93 E HN 0.280 nan 8.360 nan 0.000 0.452 94 V N 0.362 120.267 119.914 -0.014 0.000 2.515 94 V HA -0.155 3.966 4.120 0.001 0.000 0.250 94 V C 2.267 178.357 176.094 -0.007 0.000 1.058 94 V CA 1.792 64.090 62.300 -0.004 0.000 1.064 94 V CB -0.698 31.129 31.823 0.007 0.000 0.675 94 V HN 0.378 nan 8.190 nan 0.000 0.461 95 G N -0.307 108.482 108.800 -0.018 0.000 2.408 95 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 95 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 95 G C 1.438 176.329 174.900 -0.014 0.000 1.150 95 G CA 0.724 45.815 45.100 -0.015 0.000 0.776 95 G HN 0.564 nan 8.290 nan 0.000 0.542 96 E N 0.597 120.787 120.200 -0.018 0.000 2.051 96 E HA -0.032 4.319 4.350 0.001 0.000 0.192 96 E C 1.659 178.251 176.600 -0.013 0.000 0.991 96 E CA 0.529 56.919 56.400 -0.017 0.000 0.799 96 E CB -0.054 29.636 29.700 -0.018 0.000 0.748 96 E HN 0.304 nan 8.360 nan 0.000 0.449 103 E N 0.470 120.664 120.200 -0.010 0.000 2.160 103 E HA -0.133 4.218 4.350 0.001 0.000 0.195 103 E C 1.649 178.254 176.600 0.008 0.000 0.991 103 E CA 1.876 58.266 56.400 -0.017 0.000 0.810 103 E CB -0.079 29.610 29.700 -0.019 0.000 0.742 103 E HN 0.413 nan 8.360 nan 0.000 0.466 104 V N 0.488 120.423 119.914 0.035 0.000 2.591 104 V HA -0.170 3.951 4.120 0.001 0.000 0.249 104 V C 2.161 178.352 176.094 0.161 0.000 1.053 104 V CA 1.572 63.921 62.300 0.082 0.000 1.068 104 V CB -0.317 31.539 31.823 0.055 0.000 0.689 104 V HN 0.136 nan 8.190 nan 0.000 0.462 105 K N 0.976 121.458 120.400 0.137 0.000 2.057 105 K HA -0.169 4.151 4.320 0.001 0.000 0.206 105 K C 1.686 178.284 176.600 -0.004 0.000 1.050 105 K CA 1.683 58.019 56.287 0.082 0.000 0.935 105 K CB -0.596 31.940 32.500 0.061 0.000 0.715 105 K HN 0.387 nan 8.250 nan 0.000 0.439 106 D N -0.127 120.267 120.400 -0.011 0.000 2.149 106 D HA -0.131 4.510 4.640 0.001 0.000 0.198 106 D C 1.721 178.010 176.300 -0.018 0.000 0.990 106 D CA 1.718 55.689 54.000 -0.048 0.000 0.839 106 D CB -0.242 40.500 40.800 -0.096 0.000 0.948 106 D HN 0.381 nan 8.370 nan 0.000 0.460 107 S N 0.160 115.864 115.700 0.008 0.000 2.428 107 S HA -0.079 4.392 4.470 0.001 0.000 0.230 107 S C 1.919 176.538 174.600 0.032 0.000 1.014 107 S CA 0.182 58.397 58.200 0.025 0.000 0.957 107 S CB -0.215 63.009 63.200 0.041 0.000 0.784 107 S HN 0.172 nan 8.310 nan 0.000 0.499 108 L N 2.383 123.605 121.223 -0.002 0.000 2.072 108 L HA 0.018 4.359 4.340 0.001 0.000 0.205 108 L C 1.465 178.331 176.870 -0.005 0.000 1.079 108 L CA 1.845 56.650 54.840 -0.059 0.000 0.752 108 L CB -0.773 41.062 42.059 -0.373 0.000 0.906 108 L HN -0.007 nan 8.230 nan 0.000 0.436 109 D N 0.012 120.406 120.400 -0.009 0.000 2.078 109 D HA -0.202 4.439 4.640 0.001 0.000 0.193 109 D C 2.261 178.612 176.300 0.085 0.000 0.990 109 D CA 2.155 56.189 54.000 0.057 0.000 0.827 109 D CB -0.305 40.564 40.800 0.116 0.000 0.975 109 D HN 0.387 nan 8.370 nan 0.000 0.451 110 I N 0.901 121.510 120.570 0.066 0.000 2.069 110 I HA -0.336 3.835 4.170 0.001 0.000 0.237 110 I C 1.831 177.993 176.117 0.075 0.000 1.053 110 I CA 1.324 62.660 61.300 0.061 0.000 1.311 110 I CB -0.360 37.658 38.000 0.032 0.000 1.030 110 I HN -0.039 nan 8.210 nan 0.000 0.398 111 N N 0.146 118.892 118.700 0.076 0.000 2.223 111 N HA -0.128 4.613 4.740 0.001 0.000 0.185 111 N C 1.652 177.250 175.510 0.147 0.000 1.016 111 N CA 1.015 54.122 53.050 0.095 0.000 0.863 111 N CB -0.463 38.074 38.487 0.083 0.000 0.983 111 N HN 0.196 nan 8.380 nan 0.000 0.429 112 V N 0.743 120.765 119.914 0.180 0.000 2.649 112 V HA -0.060 4.061 4.120 0.001 0.000 0.248 112 V C 2.383 178.618 176.094 0.234 0.000 1.054 112 V CA 0.999 63.474 62.300 0.291 0.000 1.073 112 V CB -0.329 31.715 31.823 0.367 0.000 0.699 112 V HN 0.253 nan 8.190 nan 0.000 0.463 113 K N 0.173 120.660 120.400 0.146 0.000 2.025 113 K HA -0.166 4.154 4.320 0.001 0.000 0.207 113 K C 2.179 178.826 176.600 0.078 0.000 1.049 113 K CA 1.588 57.929 56.287 0.089 0.000 0.933 113 K CB -0.214 32.332 32.500 0.076 0.000 0.714 113 K HN 0.365 nan 8.250 nan 0.000 0.438 114 Q N -0.152 119.701 119.800 0.088 0.000 2.046 114 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 114 Q C 1.899 177.955 176.000 0.093 0.000 0.975 114 Q CA 2.140 57.988 55.803 0.075 0.000 0.836 114 Q CB -0.372 28.405 28.738 0.066 0.000 0.896 114 Q HN 0.585 nan 8.270 nan 0.000 0.428 115 T N -2.973 111.661 114.554 0.134 0.000 3.086 115 T HA 0.121 4.472 4.350 0.001 0.000 0.250 115 T C 0.978 175.835 174.700 0.261 0.000 1.074 115 T CA -0.073 62.122 62.100 0.158 0.000 0.988 115 T CB 0.092 69.042 68.868 0.138 0.000 0.988 115 T HN 0.106 nan 8.240 nan 0.000 0.530 116 F N 0.068 120.045 119.950 0.044 0.000 2.411 116 F HA 0.510 5.037 4.527 0.001 0.000 0.286 116 F C 1.212 176.992 175.800 -0.032 0.000 0.858 116 F CA -0.954 57.054 58.000 0.013 0.000 1.080 116 F CB -0.013 38.996 39.000 0.016 0.000 0.961 116 F HN 0.023 nan 8.300 nan 0.000 0.742 117 I N 0.695 121.179 120.570 -0.143 0.000 2.277 117 I HA -0.158 4.013 4.170 0.001 0.000 0.243 117 I C 1.756 177.781 176.117 -0.153 0.000 1.094 117 I CA 1.339 62.472 61.300 -0.277 0.000 1.393 117 I CB -0.353 37.553 38.000 -0.157 0.000 1.078 117 I HN 0.034 nan 8.210 nan 0.000 0.417 118 D N 1.042 121.410 120.400 -0.054 0.000 2.097 118 D HA -0.118 4.523 4.640 0.001 0.000 0.195 118 D C -0.460 175.823 176.300 -0.029 0.000 0.989 118 D CA 1.492 55.474 54.000 -0.031 0.000 0.827 118 D CB -1.714 39.088 40.800 0.002 0.000 0.966 118 D HN 0.234 nan 8.370 nan 0.000 0.456 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 1.571 178.864 177.300 -0.012 0.000 1.150 119 P CA 0.636 63.745 63.100 0.015 0.000 0.837 119 P CB 0.102 31.840 31.700 0.064 0.000 0.786 120 L N -1.013 120.161 121.223 -0.081 0.000 2.240 120 L HA -0.044 4.296 4.340 0.001 0.000 0.211 120 L C 2.312 179.121 176.870 -0.102 0.000 1.106 120 L CA 1.738 56.505 54.840 -0.122 0.000 0.793 120 L CB -0.943 40.925 42.059 -0.319 0.000 0.927 120 L HN -0.087 nan 8.230 nan 0.000 0.446 121 Q N -1.539 118.199 119.800 -0.102 0.000 2.172 121 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 121 Q C 2.058 178.030 176.000 -0.048 0.000 0.964 121 Q CA 1.107 56.863 55.803 -0.078 0.000 0.855 121 Q CB -0.102 28.593 28.738 -0.072 0.000 0.918 121 Q HN 0.368 nan 8.270 nan 0.000 0.444 122 L N 0.317 121.521 121.223 -0.031 0.000 2.083 122 L HA -0.138 4.203 4.340 0.001 0.000 0.209 122 L C 1.895 178.761 176.870 -0.006 0.000 1.083 122 L CA 1.299 56.131 54.840 -0.013 0.000 0.752 122 L CB -0.408 41.652 42.059 0.002 0.000 0.899 122 L HN 0.224 nan 8.230 nan 0.000 0.433 123 L N -0.922 120.304 121.223 0.005 0.000 2.191 123 L HA -0.199 4.142 4.340 0.001 0.000 0.212 123 L C 2.355 179.211 176.870 -0.024 0.000 1.103 123 L CA 1.622 56.482 54.840 0.034 0.000 0.769 123 L CB -0.436 41.677 42.059 0.089 0.000 0.908 123 L HN 0.445 nan 8.230 nan 0.000 0.438 124 Q N -0.928 118.847 119.800 -0.042 0.000 1.961 124 Q HA -0.134 4.207 4.340 0.001 0.000 0.197 124 Q C 1.515 177.474 176.000 -0.069 0.000 0.977 124 Q CA 1.366 57.127 55.803 -0.069 0.000 0.830 124 Q CB -0.241 28.459 28.738 -0.065 0.000 0.896 124 Q HN 0.432 nan 8.270 nan 0.000 0.437 125 D N 0.285 120.657 120.400 -0.048 0.000 2.417 125 D HA -0.138 4.503 4.640 0.001 0.000 0.225 125 D C 1.076 177.358 176.300 -0.030 0.000 0.983 125 D CA 1.294 55.273 54.000 -0.035 0.000 0.949 125 D CB 0.204 40.990 40.800 -0.024 0.000 0.879 125 D HN 0.033 nan 8.370 nan 0.000 0.520 126 K N -0.438 119.937 120.400 -0.041 0.000 2.722 126 K HA 0.073 4.394 4.320 0.001 0.000 0.239 126 K C 1.040 177.595 176.600 -0.074 0.000 1.658 126 K CA 0.061 56.326 56.287 -0.037 0.000 0.908 126 K CB -0.082 32.410 32.500 -0.014 0.000 2.016 126 K HN -0.280 nan 8.250 nan 0.000 0.370 127 D N 0.847 121.198 120.400 -0.082 0.000 2.116 127 D HA -0.150 4.491 4.640 0.001 0.000 0.193 127 D C 1.647 177.743 176.300 -0.339 0.000 0.998 127 D CA 1.685 55.590 54.000 -0.159 0.000 0.836 127 D CB 0.063 40.811 40.800 -0.087 0.000 0.951 127 D HN 0.133 nan 8.370 nan 0.000 0.449 128 L N -0.024 120.983 121.223 -0.360 0.000 2.179 128 L HA -0.042 4.299 4.340 0.001 0.000 0.208 128 L C 2.284 178.995 176.870 -0.265 0.000 1.096 128 L CA 0.691 55.291 54.840 -0.399 0.000 0.779 128 L CB -0.255 41.616 42.059 -0.314 0.000 0.922 128 L HN -0.025 nan 8.230 nan 0.000 0.443 129 K N 0.563 120.852 120.400 -0.185 0.000 2.001 129 K HA -0.214 4.107 4.320 0.001 0.000 0.208 129 K C 2.023 178.558 176.600 -0.107 0.000 1.048 129 K CA 1.424 57.632 56.287 -0.132 0.000 0.932 129 K CB 0.111 32.586 32.500 -0.042 0.000 0.715 129 K HN 0.001 nan 8.250 nan 0.000 0.437 130 E N 0.837 120.960 120.200 -0.128 0.000 2.130 130 E HA -0.180 4.171 4.350 0.001 0.000 0.196 130 E C 1.769 178.031 176.600 -0.564 0.000 0.998 130 E CA 1.326 57.568 56.400 -0.264 0.000 0.806 130 E CB -0.092 29.483 29.700 -0.207 0.000 0.738 130 E HN 0.413 nan 8.360 nan 0.000 0.459 131 I N -0.827 119.524 120.570 -0.366 0.000 2.333 131 I HA -0.095 4.076 4.170 0.001 0.000 0.246 131 I C 2.301 178.302 176.117 -0.195 0.000 1.106 131 I CA 0.995 62.128 61.300 -0.277 0.000 1.411 131 I CB -0.555 37.301 38.000 -0.240 0.000 1.082 131 I HN 0.163 nan 8.210 nan 0.000 0.420 132 G N 0.150 108.821 108.800 -0.215 0.000 2.450 132 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 132 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 132 G C 1.548 176.337 174.900 -0.184 0.000 1.130 132 G CA 0.660 45.641 45.100 -0.198 0.000 0.760 132 G HN 0.352 nan 8.290 nan 0.000 0.557 133 H N -0.001 118.982 119.070 -0.144 0.000 2.333 133 H HA 0.004 4.561 4.556 0.001 0.000 0.302 133 H C 2.388 177.733 175.328 0.028 0.000 1.075 133 H CA 1.419 57.417 56.048 -0.083 0.000 1.348 133 H CB -0.356 29.331 29.762 -0.125 0.000 1.393 133 H HN 0.586 nan 8.280 nan 0.000 0.509 134 H N 0.172 119.324 119.070 0.137 0.000 2.352 134 H HA -0.093 4.464 4.556 0.002 0.000 0.299 134 H C 2.537 177.922 175.328 0.096 0.000 1.097 134 H CA 0.788 56.892 56.048 0.095 0.000 1.311 134 H CB 0.145 29.950 29.762 0.072 0.000 1.377 134 H HN 0.140 nan 8.280 nan 0.000 0.504 135 L N 0.476 121.819 121.223 0.200 0.000 2.017 135 L HA -0.196 4.145 4.340 0.001 0.000 0.208 135 L C 2.571 179.523 176.870 0.137 0.000 1.073 135 L CA 1.233 56.174 54.840 0.169 0.000 0.745 135 L CB -0.298 41.825 42.059 0.107 0.000 0.894 135 L HN 0.151 nan 8.230 nan 0.000 0.432 136 K N 0.929 121.387 120.400 0.098 0.000 2.063 136 K HA -0.242 4.079 4.320 0.001 0.000 0.208 136 K C 2.057 178.725 176.600 0.113 0.000 1.048 136 K CA 1.545 57.882 56.287 0.084 0.000 0.928 136 K CB -0.095 32.437 32.500 0.054 0.000 0.713 136 K HN -0.029 nan 8.250 nan 0.000 0.442 137 K N 0.005 120.490 120.400 0.142 0.000 2.147 137 K HA -0.103 4.217 4.320 0.001 0.000 0.205 137 K C 1.790 178.464 176.600 0.123 0.000 1.049 137 K CA 1.169 57.535 56.287 0.132 0.000 0.936 137 K CB -0.306 32.284 32.500 0.149 0.000 0.722 137 K HN 0.175 nan 8.250 nan 0.000 0.446 138 L N 1.205 122.508 121.223 0.134 0.000 2.179 138 L HA 0.020 4.361 4.340 0.001 0.000 0.208 138 L C 1.566 178.547 176.870 0.185 0.000 1.096 138 L CA 1.562 56.483 54.840 0.134 0.000 0.779 138 L CB -0.285 41.836 42.059 0.102 0.000 0.922 138 L HN 0.255 nan 8.230 nan 0.000 0.443 139 E N -0.621 119.672 120.200 0.155 0.000 2.077 139 E HA -0.169 4.181 4.350 0.001 0.000 0.193 139 E C 2.075 178.755 176.600 0.132 0.000 0.989 139 E CA 1.010 57.496 56.400 0.144 0.000 0.800 139 E CB -0.480 29.283 29.700 0.106 0.000 0.746 139 E HN 0.653 nan 8.360 nan 0.000 0.452 140 G N 1.725 110.594 108.800 0.115 0.000 2.433 140 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 140 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 140 G C 1.573 176.543 174.900 0.116 0.000 1.186 140 G CA 0.402 45.557 45.100 0.092 0.000 0.779 140 G HN 0.030 nan 8.290 nan 0.000 0.543 141 R N 0.174 120.774 120.500 0.167 0.000 2.083 141 R HA -0.027 4.313 4.340 0.001 0.000 0.237 141 R C 2.441 178.884 176.300 0.239 0.000 1.137 141 R CA 0.930 57.166 56.100 0.227 0.000 0.951 141 R CB -0.783 29.706 30.300 0.316 0.000 0.851 141 R HN 0.263 nan 8.270 nan 0.000 0.434 142 R N 0.903 121.580 120.500 0.295 0.000 2.115 142 R HA -0.069 4.272 4.340 0.001 0.000 0.230 142 R C 2.066 178.396 176.300 0.050 0.000 1.111 142 R CA 0.911 57.069 56.100 0.097 0.000 0.976 142 R CB -0.198 30.301 30.300 0.331 0.000 0.870 142 R HN 0.114 nan 8.270 nan 0.000 0.445 143 L N 0.521 121.791 121.223 0.079 0.000 2.209 143 L HA -0.050 4.291 4.340 0.001 0.000 0.207 143 L C 1.722 178.616 176.870 0.040 0.000 1.094 143 L CA 1.614 56.483 54.840 0.048 0.000 0.790 143 L CB -0.310 41.776 42.059 0.045 0.000 0.932 143 L HN 0.072 nan 8.230 nan 0.000 0.447 144 D N -2.156 118.274 120.400 0.051 0.000 2.120 144 D HA -0.265 4.376 4.640 0.001 0.000 0.202 144 D C 2.105 178.446 176.300 0.068 0.000 0.972 144 D CA 1.044 55.073 54.000 0.048 0.000 0.837 144 D CB -0.132 40.693 40.800 0.042 0.000 0.989 144 D HN 0.329 nan 8.370 nan 0.000 0.469 145 Y N 1.674 121.937 120.300 -0.062 0.000 2.040 145 Y HA -0.268 4.283 4.550 0.001 0.000 0.275 145 Y C 1.673 177.508 175.900 -0.109 0.000 1.171 145 Y CA 2.188 60.204 58.100 -0.141 0.000 1.123 145 Y CB -0.714 37.488 38.460 -0.430 0.000 0.963 145 Y HN -0.019 nan 8.280 nan 0.000 0.493 146 D N -1.058 119.026 120.400 -0.526 0.000 2.354 146 D HA -0.208 4.433 4.640 0.001 0.000 0.216 146 D C 1.696 177.825 176.300 -0.285 0.000 0.970 146 D CA 1.331 55.020 54.000 -0.519 0.000 0.905 146 D CB -0.325 40.350 40.800 -0.208 0.000 0.903 146 D HN 0.561 nan 8.370 nan 0.000 0.508 147 Y N 1.685 121.828 120.300 -0.262 0.000 2.153 147 Y HA -0.119 4.432 4.550 0.002 0.000 0.289 147 Y C 2.065 177.859 175.900 -0.176 0.000 1.119 147 Y CA 1.297 59.297 58.100 -0.166 0.000 1.116 147 Y CB 0.077 38.477 38.460 -0.100 0.000 1.004 147 Y HN -0.300 nan 8.280 nan 0.000 0.501 148 K N 0.944 121.324 120.400 -0.033 0.000 2.147 148 K HA -0.163 4.157 4.320 0.001 0.000 0.205 148 K C 2.058 178.522 176.600 -0.227 0.000 1.049 148 K CA 1.469 57.696 56.287 -0.099 0.000 0.936 148 K CB -0.286 32.221 32.500 0.012 0.000 0.722 148 K HN 0.266 nan 8.250 nan 0.000 0.446 149 K N 1.231 121.411 120.400 -0.366 0.000 2.057 149 K HA -0.117 4.203 4.320 0.001 0.000 0.207 149 K C 1.181 177.612 176.600 -0.281 0.000 1.049 149 K CA 1.405 57.457 56.287 -0.392 0.000 0.931 149 K CB 0.050 32.111 32.500 -0.731 0.000 0.714 149 K HN -0.010 nan 8.250 nan 0.000 0.440 150 K N 0.356 120.572 120.400 -0.306 0.000 2.589 150 K HA -0.016 4.305 4.320 0.001 0.000 0.192 150 K C 0.409 176.855 176.600 -0.257 0.000 1.029 150 K CA 0.461 56.594 56.287 -0.257 0.000 1.031 150 K CB 0.199 32.538 32.500 -0.268 0.000 0.821 150 K HN 0.141 nan 8.250 nan 0.000 0.502 151 R N 0.725 121.072 120.500 -0.255 0.000 2.637 151 R HA 0.086 4.426 4.340 0.001 0.000 0.446 151 R C -0.290 175.931 176.300 -0.131 0.000 1.024 151 R CA -0.209 55.766 56.100 -0.208 0.000 1.080 151 R CB 0.789 30.925 30.300 -0.273 0.000 1.421 151 R HN -0.053 nan 8.270 nan 0.000 0.593 152 V N -1.383 118.464 119.914 -0.111 0.000 2.655 152 V HA 0.545 4.666 4.120 0.001 0.000 0.300 152 V C 1.184 177.245 176.094 -0.056 0.000 1.044 152 V CA 0.870 63.128 62.300 -0.071 0.000 1.095 152 V CB 0.967 32.756 31.823 -0.058 0.000 0.952 152 V HN 0.586 nan 8.190 nan 0.000 0.485 153 G N 3.570 112.347 108.800 -0.040 0.000 2.225 153 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 153 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 153 G C 0.585 175.465 174.900 -0.033 0.000 0.988 153 G CA 0.489 45.569 45.100 -0.032 0.000 0.625 153 G HN 0.833 nan 8.290 nan 0.000 0.527 154 K N 0.170 120.544 120.400 -0.043 0.000 2.387 154 K HA 0.507 4.828 4.320 0.001 0.000 0.203 154 K C 0.776 177.358 176.600 -0.030 0.000 1.030 154 K CA 0.696 56.958 56.287 -0.041 0.000 1.099 154 K CB 0.588 33.052 32.500 -0.061 0.000 0.863 154 K HN 0.730 nan 8.250 nan 0.000 0.529 155 I N -3.258 117.297 120.570 -0.024 0.000 3.263 155 I HA 0.471 4.642 4.170 0.001 0.000 0.314 155 I C -2.906 173.209 176.117 -0.003 0.000 1.269 155 I CA -2.901 58.394 61.300 -0.009 0.000 0.942 155 I CB 0.855 38.852 38.000 -0.004 0.000 1.305 155 I HN -0.304 nan 8.210 nan 0.000 0.474 156 P HA 0.059 nan 4.420 nan 0.000 0.272 156 P C -0.246 177.060 177.300 0.009 0.000 1.243 156 P CA 0.174 63.279 63.100 0.008 0.000 0.803 156 P CB 0.504 32.212 31.700 0.013 0.000 0.974 157 D N -0.712 119.694 120.400 0.011 0.000 2.213 157 D HA -0.121 4.520 4.640 0.001 0.000 0.205 157 D C 1.230 177.542 176.300 0.021 0.000 0.961 157 D CA 1.012 55.020 54.000 0.013 0.000 0.853 157 D CB 0.025 40.832 40.800 0.011 0.000 0.967 157 D HN 0.220 nan 8.370 nan 0.000 0.496 158 E N 0.202 120.415 120.200 0.022 0.000 2.482 158 E HA -0.082 4.269 4.350 0.001 0.000 0.196 158 E C 1.539 178.160 176.600 0.035 0.000 1.047 158 E CA 0.231 56.648 56.400 0.027 0.000 0.869 158 E CB 0.115 29.828 29.700 0.023 0.000 0.836 158 E HN 0.461 nan 8.360 nan 0.000 0.520 159 E N 0.404 120.624 120.200 0.033 0.000 2.072 159 E HA -0.109 4.242 4.350 0.001 0.000 0.191 159 E C 1.739 178.371 176.600 0.053 0.000 0.985 159 E CA 1.069 57.493 56.400 0.041 0.000 0.801 159 E CB 0.234 29.953 29.700 0.032 0.000 0.750 159 E HN 0.030 nan 8.360 nan 0.000 0.452 160 V N 0.076 120.019 119.914 0.049 0.000 2.949 160 V HA 0.060 4.181 4.120 0.001 0.000 0.245 160 V C 2.355 178.510 176.094 0.102 0.000 1.086 160 V CA 1.131 63.474 62.300 0.072 0.000 1.097 160 V CB -0.374 31.476 31.823 0.045 0.000 0.762 160 V HN 0.201 nan 8.190 nan 0.000 0.470 161 R N 0.369 120.912 120.500 0.071 0.000 2.091 161 R HA -0.191 4.150 4.340 0.001 0.000 0.238 161 R C 2.315 178.657 176.300 0.070 0.000 1.136 161 R CA 1.628 57.767 56.100 0.065 0.000 0.959 161 R CB -0.068 30.257 30.300 0.042 0.000 0.856 161 R HN 0.434 nan 8.270 nan 0.000 0.437 162 Q N 0.106 119.947 119.800 0.068 0.000 2.083 162 Q HA -0.033 4.308 4.340 0.001 0.000 0.198 162 Q C 2.126 178.186 176.000 0.099 0.000 0.969 162 Q CA 1.506 57.350 55.803 0.068 0.000 0.838 162 Q CB -0.407 28.364 28.738 0.056 0.000 0.900 162 Q HN 0.451 nan 8.270 nan 0.000 0.436 163 A N 1.102 123.999 122.820 0.129 0.000 2.032 163 A HA -0.148 4.173 4.320 0.001 0.000 0.221 163 A C 2.270 179.989 177.584 0.225 0.000 1.165 163 A CA 1.906 54.057 52.037 0.189 0.000 0.645 163 A CB -0.692 18.440 19.000 0.220 0.000 0.807 163 A HN 0.304 nan 8.150 nan 0.000 0.453 164 V N -2.864 117.149 119.914 0.164 0.000 2.426 164 V HA -0.097 4.024 4.120 0.001 0.000 0.242 164 V C 1.866 178.029 176.094 0.115 0.000 1.036 164 V CA 1.641 63.992 62.300 0.086 0.000 1.044 164 V CB -1.051 30.790 31.823 0.029 0.000 0.688 164 V HN 0.530 nan 8.190 nan 0.000 0.462 165 E N 1.076 121.320 120.200 0.072 0.000 2.021 165 E HA -0.272 4.079 4.350 0.001 0.000 0.200 165 E C 2.221 178.841 176.600 0.034 0.000 1.015 165 E CA 2.158 58.579 56.400 0.035 0.000 0.824 165 E CB -0.338 29.378 29.700 0.028 0.000 0.762 165 E HN 0.597 nan 8.360 nan 0.000 0.454 166 K N -0.197 120.241 120.400 0.064 0.000 2.360 166 K HA -0.159 4.162 4.320 0.001 0.000 0.201 166 K C 1.817 178.469 176.600 0.087 0.000 1.046 166 K CA 0.829 57.152 56.287 0.061 0.000 0.940 166 K CB -0.120 32.425 32.500 0.076 0.000 0.748 166 K HN 0.124 nan 8.250 nan 0.000 0.465 167 F N 1.597 121.519 119.950 -0.047 0.000 2.317 167 F HA 0.023 4.551 4.527 0.001 0.000 0.293 167 F C 1.617 177.344 175.800 -0.122 0.000 1.085 167 F CA 0.992 58.942 58.000 -0.084 0.000 1.390 167 F CB 0.284 39.195 39.000 -0.148 0.000 1.077 167 F HN -0.070 nan 8.300 nan 0.000 0.517 168 E N -0.019 120.016 120.200 -0.275 0.000 2.140 168 E HA -0.100 4.251 4.350 0.001 0.000 0.191 168 E C 1.821 178.276 176.600 -0.240 0.000 0.973 168 E CA 0.849 57.036 56.400 -0.355 0.000 0.829 168 E CB -0.187 29.404 29.700 -0.181 0.000 0.781 168 E HN 0.495 nan 8.360 nan 0.000 0.466 169 E N 0.585 120.701 120.200 -0.139 0.000 2.401 169 E HA -0.117 4.234 4.350 0.001 0.000 0.199 169 E C 1.827 178.356 176.600 -0.117 0.000 1.023 169 E CA 0.519 56.858 56.400 -0.102 0.000 0.859 169 E CB 0.080 29.745 29.700 -0.058 0.000 0.780 169 E HN -0.007 nan 8.360 nan 0.000 0.523 170 S N 0.708 116.316 115.700 -0.153 0.000 2.444 170 S HA -0.074 4.397 4.470 0.001 0.000 0.223 170 S C 1.864 176.368 174.600 -0.160 0.000 1.054 170 S CA 0.596 58.718 58.200 -0.129 0.000 0.947 170 S CB 0.093 63.244 63.200 -0.081 0.000 0.850 170 S HN 0.242 nan 8.310 nan 0.000 0.527 171 K N 1.228 121.426 120.400 -0.337 0.000 2.113 171 K HA -0.165 4.156 4.320 0.001 0.000 0.208 171 K C 1.940 178.469 176.600 -0.119 0.000 1.047 171 K CA 1.878 57.936 56.287 -0.383 0.000 0.928 171 K CB -0.444 31.605 32.500 -0.753 0.000 0.716 171 K HN 0.519 nan 8.250 nan 0.000 0.446 172 E N 0.836 120.957 120.200 -0.131 0.000 2.208 172 E HA -0.142 4.209 4.350 0.001 0.000 0.193 172 E C 2.020 178.610 176.600 -0.017 0.000 0.988 172 E CA 0.381 56.749 56.400 -0.053 0.000 0.828 172 E CB 0.042 29.690 29.700 -0.086 0.000 0.763 172 E HN 0.345 nan 8.360 nan 0.000 0.478 173 L N 0.856 122.046 121.223 -0.056 0.000 2.072 173 L HA 0.042 4.383 4.340 0.001 0.000 0.205 173 L C 2.228 179.087 176.870 -0.020 0.000 1.079 173 L CA 2.164 56.938 54.840 -0.109 0.000 0.752 173 L CB -0.702 41.215 42.059 -0.238 0.000 0.906 173 L HN 0.118 nan 8.230 nan 0.000 0.436 174 A N -0.926 121.955 122.820 0.102 0.000 2.014 174 A HA -0.183 4.138 4.320 0.001 0.000 0.218 174 A C 2.283 179.991 177.584 0.207 0.000 1.163 174 A CA 1.448 53.627 52.037 0.238 0.000 0.652 174 A CB -0.570 18.634 19.000 0.340 0.000 0.808 174 A HN 0.637 nan 8.150 nan 0.000 0.449 175 E N -0.590 119.779 120.200 0.282 0.000 2.028 175 E HA -0.200 4.151 4.350 0.001 0.000 0.190 175 E C 2.222 178.915 176.600 0.156 0.000 0.984 175 E CA 0.995 57.535 56.400 0.235 0.000 0.800 175 E CB -0.108 29.787 29.700 0.324 0.000 0.758 175 E HN 0.311 nan 8.360 nan 0.000 0.448 176 R N 1.102 121.672 120.500 0.117 0.000 2.120 176 R HA 0.034 4.375 4.340 0.001 0.000 0.234 176 R C 1.166 177.577 176.300 0.185 0.000 1.123 176 R CA 0.877 57.047 56.100 0.116 0.000 0.975 176 R CB -0.678 29.649 30.300 0.046 0.000 0.866 176 R HN 0.080 nan 8.270 nan 0.000 0.446 180 N N 1.366 120.195 118.700 0.214 0.000 2.036 180 N HA -0.209 4.532 4.740 0.001 0.000 0.195 180 N C 1.749 177.283 175.510 0.040 0.000 1.037 180 N CA 2.226 55.342 53.050 0.111 0.000 0.855 180 N CB -1.011 37.581 38.487 0.175 0.000 1.033 180 N HN 0.429 nan 8.380 nan 0.000 0.423 181 F N 1.772 121.699 119.950 -0.038 0.000 2.126 181 F HA -0.063 4.465 4.527 0.001 0.000 0.299 181 F C 2.060 177.802 175.800 -0.096 0.000 1.096 181 F CA 1.134 59.103 58.000 -0.051 0.000 1.255 181 F CB -0.343 38.637 39.000 -0.033 0.000 0.997 181 F HN -0.049 nan 8.300 nan 0.000 0.479 182 L N -0.181 120.964 121.223 -0.131 0.000 2.376 182 L HA -0.094 4.246 4.340 0.001 0.000 0.219 182 L C 2.006 178.674 176.870 -0.336 0.000 1.133 182 L CA 1.030 55.712 54.840 -0.263 0.000 0.816 182 L CB -0.519 41.450 42.059 -0.150 0.000 0.933 182 L HN 0.138 nan 8.230 nan 0.000 0.449 183 E N 0.544 120.521 120.200 -0.371 0.000 2.318 183 E HA -0.055 4.295 4.350 0.001 0.000 0.193 183 E C 1.062 177.525 176.600 -0.229 0.000 0.998 183 E CA 0.702 56.889 56.400 -0.356 0.000 0.859 183 E CB 0.173 29.603 29.700 -0.451 0.000 0.812 183 E HN 0.455 nan 8.360 nan 0.000 0.492 184 N N 0.701 119.265 118.700 -0.226 0.000 2.238 184 N HA -0.015 4.726 4.740 0.001 0.000 0.222 184 N C 0.052 175.425 175.510 -0.228 0.000 1.133 184 N CA 0.435 53.380 53.050 -0.175 0.000 0.854 184 N CB 0.413 38.835 38.487 -0.109 0.000 1.041 184 N HN 0.162 nan 8.380 nan 0.000 0.510 185 D N 0.724 120.942 120.400 -0.303 0.000 2.311 185 D HA -0.125 4.516 4.640 0.001 0.000 0.212 185 D C 1.699 177.895 176.300 -0.172 0.000 0.972 185 D CA 0.577 54.393 54.000 -0.306 0.000 0.887 185 D CB -0.374 40.247 40.800 -0.299 0.000 0.915 185 D HN 0.029 nan 8.370 nan 0.000 0.497 186 V N 1.080 120.913 119.914 -0.135 0.000 2.324 186 V HA -0.304 3.817 4.120 0.001 0.000 0.250 186 V C 2.399 178.454 176.094 -0.066 0.000 1.060 186 V CA 2.190 64.439 62.300 -0.085 0.000 1.042 186 V CB -0.848 30.933 31.823 -0.070 0.000 0.650 186 V HN 0.227 nan 8.190 nan 0.000 0.450 187 E N -0.311 119.845 120.200 -0.074 0.000 2.209 187 E HA -0.282 4.069 4.350 0.001 0.000 0.196 187 E C 2.292 178.877 176.600 -0.026 0.000 0.993 187 E CA 1.240 57.615 56.400 -0.042 0.000 0.819 187 E CB -0.142 29.534 29.700 -0.039 0.000 0.745 187 E HN 0.612 nan 8.360 nan 0.000 0.477 188 Q N -0.125 119.642 119.800 -0.055 0.000 2.096 188 Q HA -0.093 4.248 4.340 0.001 0.000 0.197 188 Q C 2.436 178.445 176.000 0.016 0.000 0.964 188 Q CA 1.160 56.955 55.803 -0.013 0.000 0.838 188 Q CB -0.124 28.582 28.738 -0.053 0.000 0.906 188 Q HN 0.352 nan 8.270 nan 0.000 0.444 189 V N -1.773 118.133 119.914 -0.013 0.000 2.594 189 V HA -0.220 3.901 4.120 0.001 0.000 0.253 189 V C 2.051 178.148 176.094 0.005 0.000 1.069 189 V CA 2.104 64.402 62.300 -0.004 0.000 1.082 189 V CB -0.837 30.973 31.823 -0.021 0.000 0.680 189 V HN 0.347 nan 8.190 nan 0.000 0.469 190 S N 0.013 115.716 115.700 0.004 0.000 2.402 190 S HA -0.228 4.243 4.470 0.001 0.000 0.229 190 S C 2.081 176.702 174.600 0.035 0.000 1.021 190 S CA 1.828 60.034 58.200 0.011 0.000 0.974 190 S CB -0.394 62.811 63.200 0.007 0.000 0.800 190 S HN 0.820 nan 8.310 nan 0.000 0.484 191 Q N 0.164 120.004 119.800 0.067 0.000 2.172 191 Q HA 0.111 4.452 4.340 0.001 0.000 0.200 191 Q C 2.156 178.215 176.000 0.098 0.000 0.964 191 Q CA 1.066 56.950 55.803 0.134 0.000 0.855 191 Q CB -0.207 28.652 28.738 0.201 0.000 0.918 191 Q HN 0.510 nan 8.270 nan 0.000 0.444 192 L N 0.093 121.348 121.223 0.054 0.000 2.201 192 L HA -0.098 4.242 4.340 0.001 0.000 0.212 192 L C 2.369 179.200 176.870 -0.064 0.000 1.105 192 L CA 0.683 55.499 54.840 -0.041 0.000 0.775 192 L CB -0.412 41.664 42.059 0.029 0.000 0.913 192 L HN 0.201 nan 8.230 nan 0.000 0.440 193 A N -0.504 122.297 122.820 -0.032 0.000 1.968 193 A HA -0.085 4.236 4.320 0.001 0.000 0.217 193 A C 2.260 179.817 177.584 -0.046 0.000 1.169 193 A CA 1.139 53.150 52.037 -0.043 0.000 0.638 193 A CB -0.481 18.505 19.000 -0.022 0.000 0.812 193 A HN 0.197 nan 8.150 nan 0.000 0.446 194 V N -1.059 118.845 119.914 -0.016 0.000 2.548 194 V HA -0.170 3.951 4.120 0.001 0.000 0.249 194 V C 2.202 178.295 176.094 -0.002 0.000 1.055 194 V CA 1.804 64.112 62.300 0.013 0.000 1.065 194 V CB -0.895 30.970 31.823 0.070 0.000 0.681 194 V HN 0.662 nan 8.190 nan 0.000 0.462 195 F N 0.989 120.747 119.950 -0.321 0.000 2.084 195 F HA -0.112 4.416 4.527 0.001 0.000 0.296 195 F C 2.146 177.794 175.800 -0.253 0.000 1.111 195 F CA 1.454 59.165 58.000 -0.483 0.000 1.224 195 F CB -0.346 37.868 39.000 -1.310 0.000 0.991 195 F HN 0.026 nan 8.300 nan 0.000 0.471 196 I N 0.897 121.156 120.570 -0.519 0.000 2.286 196 I HA -0.258 3.913 4.170 0.001 0.000 0.248 196 I C 2.423 178.374 176.117 -0.277 0.000 1.115 196 I CA 1.575 62.563 61.300 -0.519 0.000 1.392 196 I CB -1.618 36.207 38.000 -0.291 0.000 1.065 196 I HN 0.369 nan 8.210 nan 0.000 0.418 197 E N 1.191 121.295 120.200 -0.160 0.000 2.118 197 E HA -0.217 4.134 4.350 0.001 0.000 0.195 197 E C 2.294 178.866 176.600 -0.047 0.000 0.992 197 E CA 1.480 57.836 56.400 -0.073 0.000 0.804 197 E CB 0.127 29.805 29.700 -0.038 0.000 0.741 197 E HN 0.446 nan 8.360 nan 0.000 0.458 198 A N 1.231 124.016 122.820 -0.058 0.000 1.855 198 A HA -0.062 4.259 4.320 0.001 0.000 0.215 198 A C 2.430 180.026 177.584 0.020 0.000 1.191 198 A CA 1.807 53.849 52.037 0.009 0.000 0.613 198 A CB -0.887 18.159 19.000 0.077 0.000 0.829 198 A HN 0.411 nan 8.150 nan 0.000 0.442 199 A N -0.492 122.276 122.820 -0.087 0.000 1.902 199 A HA -0.048 4.273 4.320 0.001 0.000 0.217 199 A C 2.217 179.922 177.584 0.203 0.000 1.181 199 A CA 1.452 53.520 52.037 0.051 0.000 0.623 199 A CB -0.629 18.310 19.000 -0.102 0.000 0.818 199 A HN 0.506 nan 8.150 nan 0.000 0.443 200 L N -0.380 120.882 121.223 0.064 0.000 1.970 200 L HA -0.263 4.078 4.340 0.001 0.000 0.212 200 L C 2.492 179.419 176.870 0.095 0.000 1.071 200 L CA 2.475 57.363 54.840 0.080 0.000 0.751 200 L CB -0.494 41.563 42.059 -0.003 0.000 0.889 200 L HN 0.574 nan 8.230 nan 0.000 0.432 201 D N -1.123 119.318 120.400 0.067 0.000 2.106 201 D HA -0.346 4.295 4.640 0.001 0.000 0.191 201 D C 2.071 178.411 176.300 0.066 0.000 0.997 201 D CA 1.980 56.014 54.000 0.057 0.000 0.834 201 D CB -0.379 40.453 40.800 0.053 0.000 0.956 201 D HN 0.450 nan 8.370 nan 0.000 0.448 202 Y N 0.095 120.375 120.300 -0.034 0.000 2.193 202 Y HA -0.258 4.293 4.550 0.001 0.000 0.285 202 Y C 2.266 178.097 175.900 -0.115 0.000 1.166 202 Y CA 2.132 60.179 58.100 -0.088 0.000 1.181 202 Y CB -0.523 37.853 38.460 -0.142 0.000 0.976 202 Y HN 0.190 nan 8.280 nan 0.000 0.520 203 H N 0.274 119.161 119.070 -0.306 0.000 2.363 203 H HA 0.001 4.558 4.556 0.001 0.000 0.301 203 H C 2.335 177.512 175.328 -0.252 0.000 1.074 203 H CA 1.688 57.495 56.048 -0.401 0.000 1.354 203 H CB 0.005 29.689 29.762 -0.131 0.000 1.397 203 H HN 0.416 nan 8.280 nan 0.000 0.516 204 R N 0.703 121.190 120.500 -0.023 0.000 2.073 204 R HA -0.105 4.236 4.340 0.001 0.000 0.234 204 R C 2.332 178.595 176.300 -0.061 0.000 1.134 204 R CA 1.130 57.212 56.100 -0.031 0.000 0.952 204 R CB -0.137 30.157 30.300 -0.010 0.000 0.850 204 R HN 0.468 nan 8.270 nan 0.000 0.433 205 Q N -0.052 119.702 119.800 -0.076 0.000 2.291 205 Q HA -0.065 4.276 4.340 0.001 0.000 0.206 205 Q C 2.006 177.945 176.000 -0.101 0.000 0.976 205 Q CA 1.263 57.025 55.803 -0.069 0.000 0.875 205 Q CB 0.119 28.830 28.738 -0.045 0.000 0.927 205 Q HN 0.249 nan 8.270 nan 0.000 0.450 206 S N 0.162 115.752 115.700 -0.184 0.000 2.377 206 S HA -0.084 4.387 4.470 0.001 0.000 0.223 206 S C 2.059 176.595 174.600 -0.107 0.000 1.030 206 S CA 1.203 59.286 58.200 -0.195 0.000 0.970 206 S CB -0.221 62.750 63.200 -0.383 0.000 0.830 206 S HN 0.348 nan 8.310 nan 0.000 0.473 207 T N 1.878 116.381 114.554 -0.085 0.000 2.788 207 T HA -0.122 4.229 4.350 0.001 0.000 0.268 207 T C 1.792 176.470 174.700 -0.037 0.000 1.044 207 T CA 1.332 63.405 62.100 -0.046 0.000 1.139 207 T CB -0.250 68.598 68.868 -0.034 0.000 0.867 207 T HN 0.502 nan 8.240 nan 0.000 0.454 208 E N 0.277 120.453 120.200 -0.041 0.000 2.051 208 E HA -0.118 4.233 4.350 0.001 0.000 0.192 208 E C 2.125 178.709 176.600 -0.028 0.000 0.991 208 E CA 1.070 57.452 56.400 -0.030 0.000 0.799 208 E CB -0.170 29.512 29.700 -0.030 0.000 0.748 208 E HN 0.490 nan 8.360 nan 0.000 0.449 209 I N 0.566 121.116 120.570 -0.034 0.000 2.133 209 I HA -0.270 3.901 4.170 0.001 0.000 0.238 209 I C 2.282 178.387 176.117 -0.021 0.000 1.074 209 I CA 0.429 61.712 61.300 -0.027 0.000 1.342 209 I CB -0.265 37.716 38.000 -0.031 0.000 1.053 209 I HN 0.222 nan 8.210 nan 0.000 0.404 210 L N 0.516 121.725 121.223 -0.024 0.000 2.021 210 L HA -0.295 4.045 4.340 0.001 0.000 0.215 210 L C 2.596 179.461 176.870 -0.009 0.000 1.074 210 L CA 1.951 56.783 54.840 -0.014 0.000 0.760 210 L CB -1.559 40.492 42.059 -0.014 0.000 0.889 210 L HN 0.349 nan 8.230 nan 0.000 0.433 211 Q N 0.058 119.851 119.800 -0.012 0.000 2.030 211 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 211 Q C 2.233 178.230 176.000 -0.007 0.000 0.986 211 Q CA 2.155 57.953 55.803 -0.009 0.000 0.843 211 Q CB -0.307 28.425 28.738 -0.011 0.000 0.904 211 Q HN 0.512 nan 8.270 nan 0.000 0.420 212 E N -0.850 119.345 120.200 -0.009 0.000 2.086 212 E HA -0.254 4.096 4.350 0.001 0.000 0.200 212 E C 1.861 178.458 176.600 -0.004 0.000 1.012 212 E CA 1.532 57.928 56.400 -0.007 0.000 0.812 212 E CB -0.325 29.370 29.700 -0.009 0.000 0.743 212 E HN 0.378 nan 8.360 nan 0.000 0.453 213 L N 0.968 122.189 121.223 -0.004 0.000 2.017 213 L HA -0.197 4.144 4.340 0.001 0.000 0.208 213 L C 2.411 179.284 176.870 0.004 0.000 1.073 213 L CA 1.975 56.815 54.840 0.000 0.000 0.745 213 L CB -0.630 41.429 42.059 0.001 0.000 0.894 213 L HN 0.127 nan 8.230 nan 0.000 0.432 214 Q N -0.665 119.137 119.800 0.004 0.000 2.181 214 Q HA -0.168 4.173 4.340 0.001 0.000 0.205 214 Q C 2.230 178.233 176.000 0.006 0.000 0.980 214 Q CA 2.057 57.864 55.803 0.006 0.000 0.862 214 Q CB -0.289 28.452 28.738 0.004 0.000 0.905 214 Q HN 0.614 nan 8.270 nan 0.000 0.429 215 S N -0.067 115.635 115.700 0.003 0.000 2.345 215 S HA -0.111 4.359 4.470 0.001 0.000 0.220 215 S C 1.647 176.250 174.600 0.004 0.000 1.031 215 S CA 1.365 59.567 58.200 0.002 0.000 0.996 215 S CB -0.140 63.060 63.200 -0.000 0.000 0.882 215 S HN 0.408 nan 8.310 nan 0.000 0.445 216 K N 0.995 121.398 120.400 0.004 0.000 2.097 216 K HA 0.014 4.335 4.320 0.001 0.000 0.206 216 K C 2.001 178.608 176.600 0.011 0.000 1.049 216 K CA 0.872 57.163 56.287 0.006 0.000 0.933 216 K CB -0.320 32.182 32.500 0.004 0.000 0.717 216 K HN 0.286 nan 8.250 nan 0.000 0.442 217 L N 1.362 122.593 121.223 0.013 0.000 2.046 217 L HA -0.170 4.171 4.340 0.001 0.000 0.208 217 L C 1.447 178.329 176.870 0.020 0.000 1.077 217 L CA 1.217 56.069 54.840 0.021 0.000 0.747 217 L CB -0.498 41.575 42.059 0.024 0.000 0.896 217 L HN 0.361 nan 8.230 nan 0.000 0.432 221 I N 1.286 121.871 120.570 0.025 0.000 2.286 221 I HA -0.240 3.931 4.170 0.001 0.000 0.248 221 I C 2.485 178.612 176.117 0.015 0.000 1.115 221 I CA 1.666 62.979 61.300 0.022 0.000 1.392 221 I CB -0.198 37.814 38.000 0.020 0.000 1.065 221 I HN 0.219 nan 8.210 nan 0.000 0.418 222 S N 0.693 116.401 115.700 0.013 0.000 2.338 222 S HA -0.155 4.316 4.470 0.001 0.000 0.218 222 S C 2.257 176.863 174.600 0.010 0.000 1.032 222 S CA 1.391 59.597 58.200 0.009 0.000 0.999 222 S CB -0.283 62.922 63.200 0.008 0.000 0.905 222 S HN 0.452 nan 8.310 nan 0.000 0.439 223 A N 0.769 123.596 122.820 0.011 0.000 2.076 223 A HA 0.206 4.527 4.320 0.001 0.000 0.220 223 A C 2.150 179.741 177.584 0.012 0.000 1.160 223 A CA 1.732 53.776 52.037 0.011 0.000 0.653 223 A CB -0.898 18.109 19.000 0.011 0.000 0.801 223 A HN 0.761 nan 8.150 nan 0.000 0.455 224 A N -1.390 121.439 122.820 0.015 0.000 2.218 224 A HA 0.293 4.614 4.320 0.001 0.000 0.209 224 A C 1.993 179.585 177.584 0.012 0.000 1.168 224 A CA 1.242 53.289 52.037 0.017 0.000 0.804 224 A CB -0.099 18.916 19.000 0.025 0.000 0.834 224 A HN 0.396 nan 8.150 nan 0.000 0.482 225 S N -1.063 114.642 115.700 0.009 0.000 2.564 225 S HA 0.055 4.526 4.470 0.001 0.000 0.231 225 S C 1.290 175.892 174.600 0.005 0.000 1.067 225 S CA 0.227 58.430 58.200 0.006 0.000 0.908 225 S CB 0.260 63.462 63.200 0.005 0.000 0.809 225 S HN 0.370 nan 8.310 nan 0.000 0.491 226 S N 2.435 118.138 115.700 0.005 0.000 2.942 226 S HA 0.221 4.692 4.470 0.001 0.000 0.244 226 S C 0.084 174.686 174.600 0.005 0.000 1.011 226 S CA -0.227 57.975 58.200 0.004 0.000 1.102 226 S CB -0.668 62.535 63.200 0.004 0.000 0.812 226 S HN 0.415 nan 8.310 nan 0.000 0.486 227 V N -1.776 118.141 119.914 0.005 0.000 2.588 227 V HA 0.471 4.592 4.120 0.001 0.000 0.304 227 V C -1.994 174.103 176.094 0.005 0.000 1.042 227 V CA -2.303 60.001 62.300 0.006 0.000 0.877 227 V CB 1.013 32.840 31.823 0.008 0.000 0.996 227 V HN -0.062 nan 8.190 nan 0.000 0.425 228 P HA -0.214 nan 4.420 nan 0.000 0.223 228 P C 0.262 177.564 177.300 0.003 0.000 1.153 228 P CA 2.446 65.548 63.100 0.003 0.000 0.826 228 P CB -0.097 31.605 31.700 0.004 0.000 0.752 229 R N 0.000 120.502 120.500 0.004 0.000 2.786 229 R HA 0.000 4.341 4.340 0.001 0.000 0.208 229 R CA 0.000 56.102 56.100 0.003 0.000 0.921 229 R CB 0.000 30.302 30.300 0.003 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535