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 2qde_1_H DATA FIRST_RESID 3 DATA SEQUENCE LKITKVEVIP ISTPMKXXXX XXXXXXXRID GVLLKLHSDE GLVGIADAGD DATA SEQUENCE TSSWYRGETQ DSITSMICDF FAPKVLLGED PTKIEKIVGR MDILTRDNNQ DATA SEQUENCE AKATVDFALH DLVGKRFGVP VYQLLGGKTI ERIPLGLVLG AGEPEAVAEE DATA SEQUENCE ALAVLREGFH FVKLKAGGPL KADIAMVAEV RRAVGDDVDL FIDINGAWTY DATA SEQUENCE DQALTTIRAL EKYNLSKIEQ PLPAWDLDGM ARLRGKVATP IYADESAQEL DATA SEQUENCE HDLLAIINKG AADGLMIKTQ KAGGLLKAQR WLTLARLANL PVICGCMVGS DATA SEQUENCE GLEASPAAHL LAANDWIAQF PQENAGPLHI HDCLNSRDID NDIALNVPRF DATA SEQUENCE EGGYLYPNDG PGLGIELNED LVRRLVTPGK AARVVT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.000 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.068 42.059 0.015 0.000 0.961 4 K N 0.646 121.047 120.400 0.002 0.000 2.501 4 K HA 0.602 4.924 4.320 0.003 0.000 0.252 4 K C -1.094 175.513 176.600 0.011 0.000 0.934 4 K CA -0.688 55.602 56.287 0.005 0.000 0.797 4 K CB 2.674 35.180 32.500 0.010 0.000 1.270 4 K HN -0.049 nan 8.250 nan 0.000 0.431 5 I N 2.688 123.266 120.570 0.013 0.000 2.379 5 I HA 0.012 4.183 4.170 0.003 0.000 0.290 5 I C 1.301 177.439 176.117 0.036 0.000 1.063 5 I CA 0.193 61.510 61.300 0.028 0.000 1.351 5 I CB 0.896 38.911 38.000 0.025 0.000 1.410 5 I HN 0.804 nan 8.210 nan 0.000 0.505 6 T N 1.621 116.204 114.554 0.049 0.000 2.985 6 T HA 0.194 4.546 4.350 0.003 0.000 0.254 6 T C 0.354 175.071 174.700 0.029 0.000 1.021 6 T CA -0.235 61.885 62.100 0.034 0.000 0.957 6 T CB 0.298 69.181 68.868 0.026 0.000 1.047 6 T HN 0.535 nan 8.240 nan 0.000 0.511 7 K N 0.944 121.384 120.400 0.066 0.000 2.550 7 K HA 0.567 4.889 4.320 0.003 0.000 0.252 7 K C -2.161 174.529 176.600 0.149 0.000 0.943 7 K CA -0.686 55.626 56.287 0.041 0.000 0.806 7 K CB 2.600 35.026 32.500 -0.125 0.000 1.289 7 K HN -0.018 nan 8.250 nan 0.000 0.435 8 V N 3.425 123.400 119.914 0.102 0.000 2.384 8 V HA 0.411 4.533 4.120 0.003 0.000 0.287 8 V C -0.599 175.565 176.094 0.117 0.000 1.020 8 V CA -0.607 61.770 62.300 0.129 0.000 0.850 8 V CB 1.376 33.256 31.823 0.096 0.000 0.987 8 V HN 0.811 nan 8.190 nan 0.000 0.436 9 E N 3.868 124.165 120.200 0.163 0.000 2.234 9 E HA 0.685 5.037 4.350 0.003 0.000 0.266 9 E C -1.941 174.724 176.600 0.108 0.000 0.877 9 E CA -0.506 55.974 56.400 0.134 0.000 0.758 9 E CB 2.357 32.182 29.700 0.209 0.000 1.170 9 E HN 0.457 nan 8.360 nan 0.000 0.415 10 V N 6.144 126.107 119.914 0.081 0.000 2.444 10 V HA 0.426 4.547 4.120 0.003 0.000 0.294 10 V C -0.308 175.822 176.094 0.060 0.000 1.022 10 V CA -0.632 61.711 62.300 0.071 0.000 0.850 10 V CB 1.498 33.361 31.823 0.067 0.000 0.992 10 V HN 0.628 nan 8.190 nan 0.000 0.426 11 I N 7.394 128.000 120.570 0.059 0.000 2.355 11 I HA 0.406 4.578 4.170 0.003 0.000 0.288 11 I C -2.405 173.739 176.117 0.045 0.000 0.999 11 I CA -1.994 59.336 61.300 0.050 0.000 1.163 11 I CB 2.416 40.447 38.000 0.052 0.000 1.316 11 I HN 0.400 nan 8.210 nan 0.000 0.454 12 P HA 0.335 nan 4.420 nan 0.000 0.287 12 P C -0.910 176.409 177.300 0.031 0.000 1.281 12 P CA -0.095 63.026 63.100 0.034 0.000 0.781 12 P CB 1.043 32.760 31.700 0.030 0.000 0.903 13 I N -0.529 120.060 120.570 0.031 0.000 2.730 13 I HA 0.621 4.793 4.170 0.003 0.000 0.298 13 I C -0.802 175.328 176.117 0.022 0.000 1.089 13 I CA -0.982 60.335 61.300 0.028 0.000 1.041 13 I CB 2.549 40.568 38.000 0.031 0.000 1.235 13 I HN 0.025 nan 8.210 nan 0.000 0.423 14 S N 2.697 118.408 115.700 0.017 0.000 2.552 14 S HA 0.555 5.027 4.470 0.003 0.000 0.314 14 S C -0.438 174.165 174.600 0.005 0.000 1.099 14 S CA -0.530 57.677 58.200 0.011 0.000 1.070 14 S CB 1.750 64.956 63.200 0.010 0.000 0.998 14 S HN 0.713 nan 8.310 nan 0.000 0.474 15 T N 5.763 120.314 114.554 -0.004 0.000 2.770 15 T HA 0.451 4.803 4.350 0.003 0.000 0.283 15 T C -2.572 172.108 174.700 -0.033 0.000 0.988 15 T CA -1.516 60.574 62.100 -0.018 0.000 0.957 15 T CB 1.208 70.059 68.868 -0.029 0.000 0.930 15 T HN 0.329 nan 8.240 nan 0.000 0.443 16 P HA 0.208 nan 4.420 nan 0.000 0.271 16 P C -0.349 176.913 177.300 -0.063 0.000 1.216 16 P CA -0.643 62.436 63.100 -0.035 0.000 0.776 16 P CB 0.646 32.334 31.700 -0.020 0.000 0.881 17 M N 3.240 122.808 119.600 -0.054 0.000 2.228 17 M HA 0.192 4.674 4.480 0.003 0.000 0.326 17 M C 0.581 176.845 176.300 -0.061 0.000 1.122 17 M CA 0.648 55.907 55.300 -0.068 0.000 1.161 17 M CB -0.435 32.135 32.600 -0.050 0.000 1.437 17 M HN 0.428 nan 8.290 nan 0.000 0.465 31 I N 2.342 122.904 120.570 -0.013 0.000 2.312 31 I HA 0.235 4.407 4.170 0.003 0.000 0.291 31 I C -0.483 175.636 176.117 0.003 0.000 1.031 31 I CA -0.302 60.994 61.300 -0.007 0.000 1.293 31 I CB 1.099 39.090 38.000 -0.015 0.000 1.403 31 I HN 0.604 nan 8.210 nan 0.000 0.484 32 D N 6.152 126.557 120.400 0.009 0.000 2.396 32 D HA 0.535 5.177 4.640 0.003 0.000 0.225 32 D C 0.485 176.797 176.300 0.020 0.000 1.121 32 D CA 0.173 54.182 54.000 0.015 0.000 0.853 32 D CB 1.978 42.789 40.800 0.017 0.000 1.043 32 D HN 0.764 nan 8.370 nan 0.000 0.500 33 G N 0.128 108.943 108.800 0.025 0.000 3.176 33 G HA2 0.656 4.618 3.960 0.003 0.000 0.272 33 G HA3 0.656 4.618 3.960 0.003 0.000 0.272 33 G C -1.245 173.679 174.900 0.040 0.000 1.349 33 G CA -0.480 44.640 45.100 0.034 0.000 0.953 33 G HN 0.332 nan 8.290 nan 0.000 0.559 34 V N -0.229 119.716 119.914 0.052 0.000 2.888 34 V HA 0.584 4.705 4.120 0.003 0.000 0.309 34 V C -1.010 175.125 176.094 0.069 0.000 1.114 34 V CA -0.654 61.680 62.300 0.056 0.000 0.940 34 V CB 2.040 33.897 31.823 0.056 0.000 1.021 34 V HN 0.600 nan 8.190 nan 0.000 0.426 35 L N 5.120 126.383 121.223 0.066 0.000 2.334 35 L HA 0.667 5.008 4.340 0.003 0.000 0.276 35 L C -0.951 175.963 176.870 0.073 0.000 1.014 35 L CA -0.783 54.100 54.840 0.071 0.000 0.815 35 L CB 1.813 43.908 42.059 0.061 0.000 1.268 35 L HN 0.480 nan 8.230 nan 0.000 0.428 36 L N 3.009 124.279 121.223 0.078 0.000 2.365 36 L HA 0.533 4.874 4.340 0.003 0.000 0.273 36 L C -1.073 175.828 176.870 0.051 0.000 1.000 36 L CA -0.220 54.664 54.840 0.074 0.000 0.819 36 L CB 1.603 43.711 42.059 0.081 0.000 1.284 36 L HN 0.447 nan 8.230 nan 0.000 0.418 37 K N 6.170 126.601 120.400 0.051 0.000 2.502 37 K HA 0.510 4.831 4.320 0.003 0.000 0.254 37 K C -1.515 175.074 176.600 -0.019 0.000 0.947 37 K CA -0.502 55.763 56.287 -0.036 0.000 0.834 37 K CB 1.742 34.211 32.500 -0.052 0.000 1.112 37 K HN 0.578 nan 8.250 nan 0.000 0.427 38 L N 4.678 125.853 121.223 -0.081 0.000 2.264 38 L HA 0.319 4.661 4.340 0.003 0.000 0.287 38 L C -0.510 176.311 176.870 -0.082 0.000 1.039 38 L CA -0.833 54.001 54.840 -0.010 0.000 0.829 38 L CB 0.205 42.261 42.059 -0.006 0.000 1.211 38 L HN 0.506 nan 8.230 nan 0.000 0.427 39 H N 0.739 119.814 119.070 0.008 0.000 2.580 39 H HA 0.288 4.845 4.556 0.002 0.000 0.322 39 H C 0.400 175.726 175.328 -0.003 0.000 1.082 39 H CA -0.218 55.832 56.048 0.003 0.000 1.383 39 H CB 1.134 30.900 29.762 0.006 0.000 1.450 39 H HN 0.579 nan 8.280 nan 0.000 0.505 40 S N 1.044 116.793 115.700 0.082 0.000 2.713 40 S HA 0.095 4.567 4.470 0.003 0.000 0.283 40 S C 0.647 175.278 174.600 0.052 0.000 1.161 40 S CA -0.741 57.484 58.200 0.043 0.000 0.999 40 S CB 1.182 64.384 63.200 0.003 0.000 1.039 40 S HN 0.746 nan 8.310 nan 0.000 0.548 41 D N -1.043 119.376 120.400 0.032 0.000 2.328 41 D HA 0.035 4.677 4.640 0.003 0.000 0.226 41 D C 0.326 176.640 176.300 0.023 0.000 1.066 41 D CA 0.193 54.210 54.000 0.027 0.000 0.861 41 D CB -0.301 40.511 40.800 0.019 0.000 0.912 41 D HN 0.766 nan 8.370 nan 0.000 0.521 42 E N -0.445 119.768 120.200 0.021 0.000 2.869 42 E HA 0.372 4.723 4.350 0.003 0.000 0.207 42 E C 0.799 177.409 176.600 0.017 0.000 0.986 42 E CA -0.033 56.377 56.400 0.017 0.000 1.131 42 E CB 0.707 30.415 29.700 0.013 0.000 1.098 42 E HN 0.289 nan 8.360 nan 0.000 0.459 43 G N 1.133 109.949 108.800 0.027 0.000 2.498 43 G HA2 -0.324 3.638 3.960 0.003 0.000 0.229 43 G HA3 -0.324 3.638 3.960 0.003 0.000 0.229 43 G C 0.434 175.344 174.900 0.017 0.000 1.156 43 G CA -0.071 45.046 45.100 0.028 0.000 0.680 43 G HN 0.252 nan 8.290 nan 0.000 0.512 44 L N 1.212 122.433 121.223 -0.002 0.000 2.514 44 L HA 0.436 4.778 4.340 0.003 0.000 0.280 44 L C 0.368 177.207 176.870 -0.051 0.000 1.223 44 L CA -0.063 54.760 54.840 -0.028 0.000 0.864 44 L CB 0.985 43.020 42.059 -0.040 0.000 1.118 44 L HN 0.105 nan 8.230 nan 0.000 0.494 45 V N 1.757 121.618 119.914 -0.088 0.000 2.483 45 V HA 0.455 4.577 4.120 0.003 0.000 0.297 45 V C 0.463 176.475 176.094 -0.136 0.000 1.027 45 V CA -0.649 61.547 62.300 -0.173 0.000 0.855 45 V CB 1.649 33.316 31.823 -0.261 0.000 0.995 45 V HN 0.869 nan 8.190 nan 0.000 0.424 46 G N 5.051 113.774 108.800 -0.128 0.000 2.353 46 G HA2 0.686 4.648 3.960 0.003 0.000 0.284 46 G HA3 0.686 4.648 3.960 0.003 0.000 0.284 46 G C -0.511 174.351 174.900 -0.062 0.000 1.172 46 G CA -0.333 44.721 45.100 -0.077 0.000 0.854 46 G HN 0.880 nan 8.290 nan 0.000 0.485 47 I N -0.297 120.259 120.570 -0.023 0.000 2.892 47 I HA 0.970 5.141 4.170 0.003 0.000 0.306 47 I C -0.232 175.922 176.117 0.061 0.000 1.078 47 I CA -1.402 59.901 61.300 0.005 0.000 1.032 47 I CB 2.617 40.614 38.000 -0.005 0.000 1.229 47 I HN 0.697 nan 8.210 nan 0.000 0.435 48 A N 2.447 125.320 122.820 0.088 0.000 2.608 48 A HA 0.616 4.938 4.320 0.003 0.000 0.292 48 A C -2.140 175.529 177.584 0.141 0.000 1.066 48 A CA -0.454 51.675 52.037 0.153 0.000 0.676 48 A CB 1.776 20.935 19.000 0.266 0.000 1.277 48 A HN 0.776 nan 8.150 nan 0.000 0.413 49 D N 0.829 121.324 120.400 0.159 0.000 2.549 49 D HA 0.602 5.243 4.640 0.003 0.000 0.251 49 D C 0.838 177.251 176.300 0.189 0.000 1.153 49 D CA 0.280 54.358 54.000 0.130 0.000 0.861 49 D CB 1.899 42.749 40.800 0.083 0.000 1.207 49 D HN 0.641 nan 8.370 nan 0.000 0.543 50 A N 2.854 125.776 122.820 0.169 0.000 2.067 50 A HA 0.410 4.732 4.320 0.003 0.000 0.219 50 A C 1.374 179.047 177.584 0.147 0.000 1.158 50 A CA 1.433 53.578 52.037 0.179 0.000 0.661 50 A CB -0.795 18.271 19.000 0.110 0.000 0.801 50 A HN 1.088 nan 8.150 nan 0.000 0.452 51 G N -0.864 107.997 108.800 0.102 0.000 2.587 51 G HA2 -0.082 3.880 3.960 0.003 0.000 0.212 51 G HA3 -0.082 3.880 3.960 0.003 0.000 0.212 51 G C -0.540 174.387 174.900 0.045 0.000 1.327 51 G CA -0.017 45.124 45.100 0.069 0.000 0.898 51 G HN 0.610 nan 8.290 nan 0.000 0.551 52 D N 0.372 120.787 120.400 0.024 0.000 2.357 52 D HA 0.536 5.178 4.640 0.003 0.000 0.242 52 D C 1.062 177.365 176.300 0.004 0.000 1.153 52 D CA 0.967 54.971 54.000 0.007 0.000 0.918 52 D CB 0.694 41.487 40.800 -0.012 0.000 1.181 52 D HN 0.924 nan 8.370 nan 0.000 0.435 53 T N -0.837 113.716 114.554 -0.002 0.000 2.797 53 T HA 0.559 4.911 4.350 0.003 0.000 0.279 53 T C -0.383 174.296 174.700 -0.034 0.000 0.991 53 T CA -0.972 61.123 62.100 -0.008 0.000 0.979 53 T CB 1.251 70.123 68.868 0.006 0.000 0.943 53 T HN 0.151 nan 8.240 nan 0.000 0.444 54 S N 1.571 117.223 115.700 -0.081 0.000 2.647 54 S HA 0.427 4.898 4.470 0.003 0.000 0.300 54 S C 1.328 175.828 174.600 -0.166 0.000 1.129 54 S CA -0.206 57.889 58.200 -0.175 0.000 1.029 54 S CB 1.203 64.158 63.200 -0.409 0.000 1.007 54 S HN 0.927 nan 8.310 nan 0.000 0.484 55 S N 5.140 120.815 115.700 -0.043 0.000 2.382 55 S HA -0.084 4.387 4.470 0.003 0.000 0.228 55 S C 1.776 176.416 174.600 0.066 0.000 1.027 55 S CA 0.917 59.139 58.200 0.036 0.000 0.991 55 S CB -0.601 62.669 63.200 0.116 0.000 0.823 55 S HN 0.963 nan 8.310 nan 0.000 0.469 56 W N -0.007 121.339 121.300 0.078 0.000 2.539 56 W HA 0.167 4.827 4.660 -0.001 0.000 0.281 56 W C 2.004 178.584 176.519 0.102 0.000 1.220 56 W CA 0.331 57.725 57.345 0.081 0.000 1.332 56 W CB -1.021 28.485 29.460 0.078 0.000 1.095 56 W HN 0.320 nan 8.180 nan 0.000 0.571 57 Y N 2.318 122.001 120.300 -1.028 0.000 2.243 57 Y HA -0.025 4.527 4.550 0.003 0.000 0.293 57 Y C 2.880 178.577 175.900 -0.339 0.000 1.124 57 Y CA 2.842 60.447 58.100 -0.825 0.000 1.159 57 Y CB -0.322 37.388 38.460 -1.250 0.000 1.008 57 Y HN -0.130 nan 8.280 nan 0.000 0.527 58 R N -1.046 119.287 120.500 -0.277 0.000 2.276 58 R HA 0.279 4.621 4.340 0.003 0.000 0.195 58 R C 1.289 177.523 176.300 -0.110 0.000 0.908 58 R CA 1.119 57.101 56.100 -0.196 0.000 1.083 58 R CB 0.441 30.702 30.300 -0.065 0.000 1.182 58 R HN 0.289 nan 8.270 nan 0.000 0.608 59 G N 0.393 109.145 108.800 -0.079 0.000 2.157 59 G HA2 -0.253 3.709 3.960 0.003 0.000 0.248 59 G HA3 -0.253 3.709 3.960 0.003 0.000 0.248 59 G C -0.473 174.416 174.900 -0.019 0.000 0.979 59 G CA 0.403 45.486 45.100 -0.030 0.000 0.650 59 G HN 0.402 nan 8.290 nan 0.000 0.529 60 E N 0.511 120.697 120.200 -0.023 0.000 2.202 60 E HA 0.643 4.995 4.350 0.003 0.000 0.272 60 E C 0.500 177.099 176.600 -0.001 0.000 0.951 60 E CA -0.059 56.335 56.400 -0.010 0.000 0.813 60 E CB 1.580 31.277 29.700 -0.005 0.000 1.151 60 E HN 0.377 nan 8.360 nan 0.000 0.398 61 T N -1.562 112.995 114.554 0.005 0.000 2.883 61 T HA 0.186 4.538 4.350 0.003 0.000 0.284 61 T C 0.917 175.627 174.700 0.017 0.000 1.041 61 T CA -0.703 61.404 62.100 0.012 0.000 1.007 61 T CB 1.299 70.176 68.868 0.014 0.000 1.220 61 T HN 0.379 nan 8.240 nan 0.000 0.552 62 Q N -0.005 119.807 119.800 0.021 0.000 2.096 62 Q HA -0.139 4.202 4.340 0.003 0.000 0.204 62 Q C 1.502 177.517 176.000 0.024 0.000 0.982 62 Q CA 1.940 57.758 55.803 0.025 0.000 0.850 62 Q CB -0.208 28.545 28.738 0.025 0.000 0.901 62 Q HN 0.647 nan 8.270 nan 0.000 0.422 63 D N -0.166 120.247 120.400 0.020 0.000 2.144 63 D HA -0.114 4.527 4.640 0.003 0.000 0.200 63 D C 2.157 178.466 176.300 0.015 0.000 0.978 63 D CA 1.499 55.511 54.000 0.019 0.000 0.833 63 D CB -0.240 40.571 40.800 0.018 0.000 0.961 63 D HN 0.225 nan 8.370 nan 0.000 0.470 64 S N 0.349 116.054 115.700 0.008 0.000 2.368 64 S HA -0.102 4.370 4.470 0.003 0.000 0.224 64 S C 2.231 176.826 174.600 -0.008 0.000 1.029 64 S CA 0.548 58.744 58.200 -0.007 0.000 0.988 64 S CB -0.617 62.574 63.200 -0.014 0.000 0.838 64 S HN 0.225 nan 8.310 nan 0.000 0.462 65 I N 1.781 122.357 120.570 0.010 0.000 2.202 65 I HA -0.152 4.019 4.170 0.003 0.000 0.242 65 I C 2.850 178.989 176.117 0.036 0.000 1.091 65 I CA 1.561 62.878 61.300 0.027 0.000 1.368 65 I CB -1.000 37.024 38.000 0.040 0.000 1.058 65 I HN 0.335 nan 8.210 nan 0.000 0.410 66 T N -0.344 114.231 114.554 0.036 0.000 2.684 66 T HA -0.224 4.127 4.350 0.003 0.000 0.267 66 T C 2.119 176.843 174.700 0.040 0.000 1.036 66 T CA 2.044 64.169 62.100 0.042 0.000 1.148 66 T CB -0.270 68.619 68.868 0.036 0.000 0.863 66 T HN 0.304 nan 8.240 nan 0.000 0.436 67 S N 0.232 115.953 115.700 0.036 0.000 2.368 67 S HA -0.073 4.398 4.470 0.003 0.000 0.224 67 S C 2.065 176.723 174.600 0.096 0.000 1.029 67 S CA 1.142 59.379 58.200 0.062 0.000 0.988 67 S CB -0.330 62.914 63.200 0.073 0.000 0.838 67 S HN 0.278 nan 8.310 nan 0.000 0.462 68 M N 1.491 121.085 119.600 -0.010 0.000 2.159 68 M HA 0.111 4.593 4.480 0.003 0.000 0.263 68 M C 1.625 177.762 176.300 -0.272 0.000 1.063 68 M CA 1.457 56.636 55.300 -0.202 0.000 1.110 68 M CB -0.595 31.776 32.600 -0.383 0.000 1.374 68 M HN 0.402 nan 8.290 nan 0.000 0.411 69 I N -1.449 119.099 120.570 -0.036 0.000 2.233 69 I HA -0.327 3.845 4.170 0.003 0.000 0.243 69 I C 2.168 178.353 176.117 0.113 0.000 1.093 69 I CA 1.017 62.405 61.300 0.147 0.000 1.380 69 I CB -0.494 37.617 38.000 0.184 0.000 1.067 69 I HN 0.304 nan 8.210 nan 0.000 0.413 70 C N 0.377 119.716 119.300 0.065 0.000 2.486 70 C HA -0.089 4.373 4.460 0.003 0.000 0.279 70 C C 2.207 177.181 174.990 -0.026 0.000 1.302 70 C CA 0.548 59.586 59.018 0.033 0.000 1.720 70 C CB -0.814 26.940 27.740 0.023 0.000 2.030 70 C HN 0.507 nan 8.230 nan 0.000 0.490 71 D N -0.820 119.546 120.400 -0.057 0.000 2.354 71 D HA 0.096 4.737 4.640 0.003 0.000 0.209 71 D C 1.269 177.193 176.300 -0.627 0.000 1.015 71 D CA 0.958 54.780 54.000 -0.298 0.000 0.867 71 D CB 0.145 40.751 40.800 -0.323 0.000 0.933 71 D HN 0.456 nan 8.370 nan 0.000 0.520 72 F N -1.071 118.797 119.950 -0.137 0.000 2.182 72 F HA 0.099 4.628 4.527 0.003 0.000 0.254 72 F C 1.736 177.534 175.800 -0.004 0.000 0.972 72 F CA -0.401 57.511 58.000 -0.147 0.000 1.182 72 F CB -0.377 38.420 39.000 -0.337 0.000 1.382 72 F HN -0.265 nan 8.300 nan 0.000 0.718 73 F N 1.410 121.486 119.950 0.209 0.000 2.126 73 F HA -0.125 4.405 4.527 0.004 0.000 0.299 73 F C 2.490 178.327 175.800 0.061 0.000 1.096 73 F CA 0.882 58.946 58.000 0.107 0.000 1.255 73 F CB -1.663 37.383 39.000 0.076 0.000 0.997 73 F HN 0.012 nan 8.300 nan 0.000 0.479 74 A N 1.161 124.118 122.820 0.229 0.000 1.835 74 A HA -0.138 4.183 4.320 0.003 0.000 0.215 74 A C 0.127 177.758 177.584 0.079 0.000 1.199 74 A CA 1.963 54.075 52.037 0.126 0.000 0.615 74 A CB -2.199 16.850 19.000 0.082 0.000 0.838 74 A HN 0.273 nan 8.150 nan 0.000 0.444 75 P HA -0.129 nan 4.420 nan 0.000 0.219 75 P C 0.676 177.997 177.300 0.035 0.000 1.150 75 P CA 1.227 64.335 63.100 0.013 0.000 0.814 75 P CB -0.023 31.653 31.700 -0.040 0.000 0.787 76 K N -0.781 119.662 120.400 0.072 0.000 2.323 76 K HA 0.145 4.467 4.320 0.003 0.000 0.197 76 K C 1.806 178.466 176.600 0.100 0.000 1.043 76 K CA 0.586 56.926 56.287 0.090 0.000 0.997 76 K CB 0.140 32.718 32.500 0.129 0.000 0.807 76 K HN 0.166 nan 8.250 nan 0.000 0.497 77 V N -0.056 119.929 119.914 0.119 0.000 3.229 77 V HA 0.070 4.192 4.120 0.003 0.000 0.239 77 V C 1.866 177.989 176.094 0.048 0.000 1.390 77 V CA 0.158 62.507 62.300 0.080 0.000 1.231 77 V CB 0.141 32.012 31.823 0.080 0.000 1.025 77 V HN -0.025 nan 8.190 nan 0.000 0.461 78 L N -0.150 121.113 121.223 0.066 0.000 2.130 78 L HA 0.220 4.561 4.340 0.003 0.000 0.200 78 L C 0.812 177.704 176.870 0.036 0.000 1.075 78 L CA 0.609 55.474 54.840 0.043 0.000 0.768 78 L CB -0.177 41.918 42.059 0.060 0.000 0.933 78 L HN 0.172 nan 8.230 nan 0.000 0.451 79 L N 1.473 122.722 121.223 0.043 0.000 2.584 79 L HA 0.028 4.370 4.340 0.003 0.000 0.272 79 L C 1.232 178.116 176.870 0.023 0.000 1.195 79 L CA 0.831 55.690 54.840 0.032 0.000 0.920 79 L CB -0.030 42.045 42.059 0.027 0.000 1.173 79 L HN 0.496 nan 8.230 nan 0.000 0.489 80 G N 2.167 110.978 108.800 0.019 0.000 2.179 80 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 80 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 80 G C 0.064 174.971 174.900 0.011 0.000 0.977 80 G CA 0.304 45.413 45.100 0.014 0.000 0.641 80 G HN 0.613 nan 8.290 nan 0.000 0.533 81 E N 0.720 120.926 120.200 0.010 0.000 2.222 81 E HA 0.523 4.875 4.350 0.003 0.000 0.272 81 E C -0.380 176.218 176.600 -0.003 0.000 0.982 81 E CA -0.878 55.524 56.400 0.004 0.000 0.842 81 E CB 0.870 30.571 29.700 0.002 0.000 1.144 81 E HN 0.053 nan 8.360 nan 0.000 0.397 82 D N 4.168 124.564 120.400 -0.006 0.000 2.339 82 D HA 0.082 4.723 4.640 0.003 0.000 0.256 82 D C -1.629 174.652 176.300 -0.032 0.000 1.214 82 D CA -2.007 51.986 54.000 -0.012 0.000 0.877 82 D CB 1.261 42.061 40.800 -0.001 0.000 1.111 82 D HN 0.283 nan 8.370 nan 0.000 0.478 83 P HA -0.133 nan 4.420 nan 0.000 0.228 83 P C 1.022 178.251 177.300 -0.120 0.000 1.151 83 P CA 0.931 63.981 63.100 -0.084 0.000 0.770 83 P CB -0.068 31.576 31.700 -0.094 0.000 0.786 84 T N -3.164 111.329 114.554 -0.102 0.000 3.085 84 T HA 0.015 4.366 4.350 0.003 0.000 0.263 84 T C 1.122 175.790 174.700 -0.055 0.000 1.127 84 T CA 0.347 62.389 62.100 -0.096 0.000 1.103 84 T CB -0.643 68.229 68.868 0.007 0.000 0.921 84 T HN 0.130 nan 8.240 nan 0.000 0.510 85 K N 1.353 121.726 120.400 -0.046 0.000 2.751 85 K HA 0.356 4.677 4.320 0.003 0.000 0.252 85 K C 0.714 177.283 176.600 -0.052 0.000 1.277 85 K CA -0.246 56.022 56.287 -0.032 0.000 1.226 85 K CB -0.208 32.281 32.500 -0.018 0.000 1.658 85 K HN 0.408 nan 8.250 nan 0.000 0.303 86 I N 0.716 121.240 120.570 -0.077 0.000 2.179 86 I HA -0.280 3.891 4.170 0.003 0.000 0.242 86 I C 2.217 178.307 176.117 -0.044 0.000 1.088 86 I CA 1.229 62.474 61.300 -0.092 0.000 1.357 86 I CB -0.029 37.866 38.000 -0.175 0.000 1.051 86 I HN 0.441 nan 8.210 nan 0.000 0.409 87 E N 0.987 121.174 120.200 -0.021 0.000 2.085 87 E HA -0.286 4.066 4.350 0.003 0.000 0.194 87 E C 2.119 178.712 176.600 -0.011 0.000 0.994 87 E CA 1.288 57.687 56.400 -0.002 0.000 0.801 87 E CB -0.210 29.496 29.700 0.010 0.000 0.743 87 E HN 0.439 nan 8.360 nan 0.000 0.453 88 K N 0.826 121.217 120.400 -0.015 0.000 2.026 88 K HA -0.129 4.192 4.320 0.003 0.000 0.208 88 K C 2.282 178.865 176.600 -0.028 0.000 1.048 88 K CA 1.058 57.336 56.287 -0.015 0.000 0.929 88 K CB -0.133 32.361 32.500 -0.011 0.000 0.713 88 K HN 0.021 nan 8.250 nan 0.000 0.439 89 I N 0.776 121.319 120.570 -0.045 0.000 2.179 89 I HA -0.265 3.906 4.170 0.003 0.000 0.242 89 I C 2.271 178.326 176.117 -0.104 0.000 1.088 89 I CA 0.888 62.145 61.300 -0.071 0.000 1.357 89 I CB -0.193 37.756 38.000 -0.084 0.000 1.051 89 I HN -0.004 nan 8.210 nan 0.000 0.409 90 V N 1.153 121.014 119.914 -0.087 0.000 2.332 90 V HA -0.247 3.874 4.120 0.003 0.000 0.248 90 V C 2.586 178.638 176.094 -0.070 0.000 1.055 90 V CA 2.239 64.482 62.300 -0.094 0.000 1.038 90 V CB -1.481 30.317 31.823 -0.042 0.000 0.651 90 V HN 0.596 nan 8.190 nan 0.000 0.450 91 G N -0.207 108.570 108.800 -0.038 0.000 2.421 91 G HA2 -0.241 3.720 3.960 0.003 0.000 0.216 91 G HA3 -0.241 3.720 3.960 0.003 0.000 0.216 91 G C 1.730 176.620 174.900 -0.017 0.000 1.171 91 G CA 0.728 45.818 45.100 -0.017 0.000 0.775 91 G HN 0.439 nan 8.290 nan 0.000 0.543 92 R N -0.452 120.034 120.500 -0.022 0.000 2.096 92 R HA 0.078 4.420 4.340 0.003 0.000 0.235 92 R C 2.740 179.041 176.300 0.002 0.000 1.127 92 R CA 1.213 57.313 56.100 -0.000 0.000 0.968 92 R CB -0.342 29.961 30.300 0.005 0.000 0.861 92 R HN 0.361 nan 8.270 nan 0.000 0.440 93 M N 0.436 119.979 119.600 -0.095 0.000 2.159 93 M HA -0.159 4.323 4.480 0.003 0.000 0.263 93 M C 1.190 177.496 176.300 0.010 0.000 1.063 93 M CA 1.432 56.628 55.300 -0.174 0.000 1.110 93 M CB -0.215 32.010 32.600 -0.624 0.000 1.374 93 M HN 0.017 nan 8.290 nan 0.000 0.411 94 D N 0.400 120.793 120.400 -0.013 0.000 2.178 94 D HA -0.065 4.576 4.640 0.003 0.000 0.202 94 D C 1.860 178.189 176.300 0.047 0.000 0.974 94 D CA 1.009 55.026 54.000 0.028 0.000 0.841 94 D CB 0.025 40.834 40.800 0.016 0.000 0.953 94 D HN 0.250 nan 8.370 nan 0.000 0.478 95 I N 0.350 120.947 120.570 0.045 0.000 2.406 95 I HA -0.106 4.066 4.170 0.003 0.000 0.249 95 I C 2.225 178.380 176.117 0.064 0.000 1.122 95 I CA 0.473 61.800 61.300 0.045 0.000 1.431 95 I CB -0.712 37.311 38.000 0.038 0.000 1.087 95 I HN 0.037 nan 8.210 nan 0.000 0.424 96 L N -0.029 121.256 121.223 0.104 0.000 2.240 96 L HA 0.069 4.410 4.340 0.003 0.000 0.211 96 L C 0.432 177.359 176.870 0.096 0.000 1.106 96 L CA 1.397 56.315 54.840 0.131 0.000 0.793 96 L CB -0.117 42.078 42.059 0.225 0.000 0.927 96 L HN 0.055 nan 8.230 nan 0.000 0.446 97 T N 0.581 115.211 114.554 0.127 0.000 2.921 97 T HA 0.350 4.701 4.350 0.003 0.000 0.297 97 T C -0.728 174.002 174.700 0.049 0.000 1.013 97 T CA -0.564 61.570 62.100 0.058 0.000 0.990 97 T CB 2.211 71.150 68.868 0.117 0.000 1.023 97 T HN 0.107 nan 8.240 nan 0.000 0.447 98 R N 2.521 123.019 120.500 -0.003 0.000 2.410 98 R HA 0.355 4.696 4.340 0.003 0.000 0.288 98 R C -0.186 176.119 176.300 0.008 0.000 1.051 98 R CA 0.020 56.124 56.100 0.007 0.000 1.021 98 R CB 0.300 30.594 30.300 -0.010 0.000 1.032 98 R HN 0.789 nan 8.270 nan 0.000 0.481 99 D N 1.849 122.265 120.400 0.026 0.000 3.245 99 D HA -0.332 4.310 4.640 0.003 0.000 0.196 99 D C -0.354 175.964 176.300 0.031 0.000 1.370 99 D CA 1.530 55.543 54.000 0.021 0.000 1.087 99 D CB -0.464 40.337 40.800 0.002 0.000 0.612 99 D HN 0.951 nan 8.370 nan 0.000 0.704 100 N N 0.447 119.155 118.700 0.013 0.000 2.747 100 N HA -0.209 4.533 4.740 0.003 0.000 0.249 100 N C 0.463 176.004 175.510 0.050 0.000 1.107 100 N CA 0.934 54.002 53.050 0.030 0.000 0.707 100 N CB -1.377 37.137 38.487 0.044 0.000 1.054 100 N HN 0.346 nan 8.380 nan 0.000 0.555 101 N N 1.058 119.770 118.700 0.019 0.000 2.094 101 N HA -0.208 4.534 4.740 0.003 0.000 0.191 101 N C 1.815 177.313 175.510 -0.020 0.000 1.023 101 N CA 1.697 54.747 53.050 0.001 0.000 0.857 101 N CB -0.166 38.316 38.487 -0.007 0.000 1.013 101 N HN 0.583 nan 8.380 nan 0.000 0.426 102 Q N -0.017 119.778 119.800 -0.007 0.000 2.079 102 Q HA -0.011 4.331 4.340 0.003 0.000 0.200 102 Q C 1.923 177.912 176.000 -0.018 0.000 0.974 102 Q CA 1.469 57.267 55.803 -0.009 0.000 0.840 102 Q CB -0.115 28.634 28.738 0.018 0.000 0.898 102 Q HN 0.419 nan 8.270 nan 0.000 0.430 103 A N 1.058 123.899 122.820 0.036 0.000 1.877 103 A HA -0.219 4.102 4.320 0.003 0.000 0.216 103 A C 1.950 179.581 177.584 0.078 0.000 1.186 103 A CA 1.744 53.840 52.037 0.097 0.000 0.620 103 A CB -0.400 18.705 19.000 0.175 0.000 0.822 103 A HN 0.344 nan 8.150 nan 0.000 0.443 104 K N -0.259 120.169 120.400 0.048 0.000 2.026 104 K HA -0.076 4.246 4.320 0.003 0.000 0.208 104 K C 2.311 178.760 176.600 -0.251 0.000 1.048 104 K CA 1.208 57.421 56.287 -0.123 0.000 0.929 104 K CB -0.365 32.069 32.500 -0.110 0.000 0.713 104 K HN 0.438 nan 8.250 nan 0.000 0.439 105 A N 1.039 123.669 122.820 -0.317 0.000 1.902 105 A HA -0.173 4.148 4.320 0.003 0.000 0.217 105 A C 2.227 179.143 177.584 -1.113 0.000 1.181 105 A CA 2.109 53.720 52.037 -0.711 0.000 0.623 105 A CB -1.047 17.578 19.000 -0.624 0.000 0.818 105 A HN 0.282 nan 8.150 nan 0.000 0.443 106 T N -0.188 114.033 114.554 -0.556 0.000 2.684 106 T HA -0.150 4.202 4.350 0.003 0.000 0.267 106 T C 1.869 176.472 174.700 -0.162 0.000 1.036 106 T CA 1.726 63.668 62.100 -0.263 0.000 1.148 106 T CB -0.518 68.337 68.868 -0.022 0.000 0.863 106 T HN 0.176 nan 8.240 nan 0.000 0.436 107 V N 2.171 121.997 119.914 -0.145 0.000 2.343 107 V HA -0.178 3.944 4.120 0.003 0.000 0.247 107 V C 2.535 178.580 176.094 -0.081 0.000 1.051 107 V CA 1.829 64.079 62.300 -0.083 0.000 1.036 107 V CB -0.607 31.145 31.823 -0.118 0.000 0.654 107 V HN 0.578 nan 8.190 nan 0.000 0.451 108 D N 0.043 120.344 120.400 -0.165 0.000 2.123 108 D HA -0.212 4.429 4.640 0.003 0.000 0.196 108 D C 2.059 178.487 176.300 0.215 0.000 0.992 108 D CA 1.577 55.566 54.000 -0.019 0.000 0.833 108 D CB -0.070 40.662 40.800 -0.115 0.000 0.954 108 D HN 0.378 nan 8.370 nan 0.000 0.455 109 F N 1.622 121.613 119.950 0.068 0.000 2.134 109 F HA -0.032 4.497 4.527 0.003 0.000 0.299 109 F C 2.757 178.591 175.800 0.057 0.000 1.097 109 F CA 0.772 58.798 58.000 0.042 0.000 1.264 109 F CB -1.428 37.582 39.000 0.016 0.000 1.001 109 F HN 0.011 nan 8.300 nan 0.000 0.479 110 A N 0.104 123.058 122.820 0.223 0.000 1.930 110 A HA -0.080 4.242 4.320 0.003 0.000 0.217 110 A C 2.342 179.958 177.584 0.053 0.000 1.175 110 A CA 1.152 53.253 52.037 0.107 0.000 0.627 110 A CB -1.046 17.992 19.000 0.064 0.000 0.815 110 A HN 0.374 nan 8.150 nan 0.000 0.443 111 L N -1.633 119.620 121.223 0.050 0.000 2.027 111 L HA -0.197 4.144 4.340 0.003 0.000 0.206 111 L C 2.589 179.411 176.870 -0.081 0.000 1.074 111 L CA 1.655 56.472 54.840 -0.039 0.000 0.745 111 L CB -0.705 41.310 42.059 -0.074 0.000 0.898 111 L HN 0.454 nan 8.230 nan 0.000 0.433 112 H N -0.983 118.068 119.070 -0.032 0.000 2.353 112 H HA -0.212 4.345 4.556 0.003 0.000 0.300 112 H C 1.935 177.196 175.328 -0.111 0.000 1.090 112 H CA 1.895 57.906 56.048 -0.062 0.000 1.327 112 H CB -0.135 29.619 29.762 -0.014 0.000 1.383 112 H HN 0.325 nan 8.280 nan 0.000 0.508 113 D N -0.164 120.263 120.400 0.044 0.000 2.097 113 D HA -0.141 4.501 4.640 0.003 0.000 0.195 113 D C 2.111 178.359 176.300 -0.086 0.000 0.989 113 D CA 0.680 54.659 54.000 -0.035 0.000 0.827 113 D CB -0.143 40.653 40.800 -0.006 0.000 0.966 113 D HN 0.209 nan 8.370 nan 0.000 0.456 114 L N -0.054 121.114 121.223 -0.092 0.000 2.056 114 L HA -0.053 4.289 4.340 0.003 0.000 0.207 114 L C 2.259 178.997 176.870 -0.219 0.000 1.078 114 L CA 1.332 56.094 54.840 -0.130 0.000 0.749 114 L CB -0.639 41.353 42.059 -0.111 0.000 0.901 114 L HN 0.041 nan 8.230 nan 0.000 0.433 115 V N 0.101 119.841 119.914 -0.289 0.000 2.343 115 V HA -0.188 3.933 4.120 0.003 0.000 0.247 115 V C 2.617 178.373 176.094 -0.564 0.000 1.051 115 V CA 1.738 63.719 62.300 -0.531 0.000 1.036 115 V CB -1.577 29.935 31.823 -0.519 0.000 0.654 115 V HN 0.622 nan 8.190 nan 0.000 0.451 116 G N -0.415 108.207 108.800 -0.298 0.000 2.422 116 G HA2 -0.240 3.721 3.960 0.003 0.000 0.218 116 G HA3 -0.240 3.721 3.960 0.003 0.000 0.218 116 G C 1.675 176.493 174.900 -0.137 0.000 1.146 116 G CA 0.787 45.776 45.100 -0.185 0.000 0.769 116 G HN 0.474 nan 8.290 nan 0.000 0.547 117 K N -0.257 120.057 120.400 -0.143 0.000 2.097 117 K HA -0.018 4.304 4.320 0.003 0.000 0.205 117 K C 2.573 179.128 176.600 -0.075 0.000 1.050 117 K CA 0.915 57.149 56.287 -0.089 0.000 0.938 117 K CB -0.059 32.393 32.500 -0.081 0.000 0.718 117 K HN 0.079 nan 8.250 nan 0.000 0.442 118 R N 0.556 120.964 120.500 -0.154 0.000 2.092 118 R HA -0.075 4.267 4.340 0.003 0.000 0.231 118 R C 1.459 177.823 176.300 0.106 0.000 1.119 118 R CA 1.501 57.543 56.100 -0.097 0.000 0.970 118 R CB -0.258 29.902 30.300 -0.234 0.000 0.864 118 R HN 0.080 nan 8.270 nan 0.000 0.440 119 F N -0.539 119.390 119.950 -0.035 0.000 2.754 119 F HA 0.391 4.920 4.527 0.003 0.000 0.297 119 F C 1.411 177.191 175.800 -0.033 0.000 1.122 119 F CA 0.210 58.191 58.000 -0.032 0.000 1.400 119 F CB -0.480 38.498 39.000 -0.037 0.000 1.117 119 F HN 0.280 nan 8.300 nan 0.000 0.587 120 G N 1.366 110.241 108.800 0.126 0.000 2.225 120 G HA2 -0.081 3.880 3.960 0.003 0.000 0.264 120 G HA3 -0.081 3.880 3.960 0.003 0.000 0.264 120 G C -0.168 174.753 174.900 0.035 0.000 1.060 120 G CA 0.282 45.416 45.100 0.056 0.000 0.833 120 G HN 0.612 nan 8.290 nan 0.000 0.498 121 V N -3.964 115.961 119.914 0.019 0.000 3.007 121 V HA 0.946 5.068 4.120 0.003 0.000 0.311 121 V C -2.538 173.467 176.094 -0.147 0.000 1.120 121 V CA -2.947 59.329 62.300 -0.040 0.000 0.980 121 V CB 2.423 34.249 31.823 0.007 0.000 1.033 121 V HN 0.045 nan 8.190 nan 0.000 0.429 122 P HA 0.305 nan 4.420 nan 0.000 0.272 122 P C 1.002 177.987 177.300 -0.524 0.000 1.230 122 P CA -0.141 62.682 63.100 -0.461 0.000 0.788 122 P CB 0.997 32.202 31.700 -0.825 0.000 0.949 123 V N 1.193 120.711 119.914 -0.659 0.000 2.490 123 V HA -0.270 3.852 4.120 0.003 0.000 0.250 123 V C 1.970 177.958 176.094 -0.176 0.000 1.061 123 V CA 2.024 64.038 62.300 -0.477 0.000 1.064 123 V CB -1.725 29.677 31.823 -0.702 0.000 0.670 123 V HN 0.618 nan 8.190 nan 0.000 0.461 124 Y N 0.276 120.633 120.300 0.095 0.000 2.403 124 Y HA -0.157 4.395 4.550 0.003 0.000 0.291 124 Y C 2.270 178.234 175.900 0.106 0.000 1.143 124 Y CA 0.869 59.070 58.100 0.169 0.000 1.257 124 Y CB -1.030 37.569 38.460 0.231 0.000 0.984 124 Y HN 0.200 nan 8.280 nan 0.000 0.550 125 Q N 0.907 120.754 119.800 0.078 0.000 2.172 125 Q HA 0.005 4.347 4.340 0.003 0.000 0.200 125 Q C 2.207 178.277 176.000 0.117 0.000 0.964 125 Q CA 1.231 57.112 55.803 0.130 0.000 0.855 125 Q CB -0.265 28.482 28.738 0.015 0.000 0.918 125 Q HN 0.634 nan 8.270 nan 0.000 0.444 126 L N -0.177 121.103 121.223 0.095 0.000 2.395 126 L HA -0.006 4.336 4.340 0.003 0.000 0.218 126 L C 1.577 178.541 176.870 0.156 0.000 1.130 126 L CA 0.359 55.277 54.840 0.130 0.000 0.826 126 L CB -0.094 42.045 42.059 0.134 0.000 0.941 126 L HN 0.077 nan 8.230 nan 0.000 0.451 127 L N -0.242 121.079 121.223 0.164 0.000 2.791 127 L HA 0.329 4.671 4.340 0.003 0.000 0.239 127 L C 1.148 178.108 176.870 0.149 0.000 1.203 127 L CA 0.337 55.274 54.840 0.161 0.000 1.002 127 L CB 0.029 42.183 42.059 0.158 0.000 1.295 127 L HN 0.378 nan 8.230 nan 0.000 0.504 128 G N -0.809 108.076 108.800 0.141 0.000 2.184 128 G HA2 -0.021 3.940 3.960 0.003 0.000 0.206 128 G HA3 -0.021 3.940 3.960 0.003 0.000 0.206 128 G C 0.532 175.506 174.900 0.123 0.000 0.995 128 G CA -0.248 44.923 45.100 0.119 0.000 0.651 128 G HN 0.826 nan 8.290 nan 0.000 0.511 129 G N -0.745 108.161 108.800 0.176 0.000 2.699 129 G HA2 0.171 4.133 3.960 0.003 0.000 0.686 129 G HA3 0.171 4.133 3.960 0.003 0.000 0.686 129 G C -0.314 174.661 174.900 0.125 0.000 1.301 129 G CA 0.249 45.463 45.100 0.190 0.000 0.816 129 G HN 1.000 nan 8.290 nan 0.000 0.595 130 K N 0.730 121.140 120.400 0.017 0.000 2.167 130 K HA 0.362 4.683 4.320 0.003 0.000 0.275 130 K C 1.626 178.151 176.600 -0.126 0.000 1.103 130 K CA 0.452 56.598 56.287 -0.235 0.000 0.963 130 K CB -0.276 31.911 32.500 -0.522 0.000 1.243 130 K HN 0.502 nan 8.250 nan 0.000 0.407 131 T N 3.697 118.201 114.554 -0.084 0.000 2.857 131 T HA -0.032 4.320 4.350 0.003 0.000 0.266 131 T C 0.872 175.515 174.700 -0.094 0.000 1.048 131 T CA 0.878 62.940 62.100 -0.063 0.000 1.139 131 T CB -0.193 68.653 68.868 -0.036 0.000 0.874 131 T HN 0.683 nan 8.240 nan 0.000 0.455 132 I N -1.753 118.741 120.570 -0.127 0.000 2.647 132 I HA 0.527 4.698 4.170 0.003 0.000 0.295 132 I C 0.293 176.305 176.117 -0.174 0.000 1.078 132 I CA -0.972 60.246 61.300 -0.137 0.000 1.048 132 I CB 2.473 40.393 38.000 -0.133 0.000 1.239 132 I HN -0.221 nan 8.210 nan 0.000 0.421 133 E N 2.980 123.083 120.200 -0.161 0.000 2.216 133 E HA 0.011 4.363 4.350 0.003 0.000 0.192 133 E C 0.026 176.511 176.600 -0.192 0.000 0.988 133 E CA 0.623 56.930 56.400 -0.155 0.000 0.834 133 E CB 0.278 29.921 29.700 -0.095 0.000 0.772 133 E HN 0.626 nan 8.360 nan 0.000 0.479 134 R N 0.149 120.481 120.500 -0.280 0.000 2.740 134 R HA 0.523 4.864 4.340 0.003 0.000 0.273 134 R C -1.270 174.875 176.300 -0.258 0.000 0.998 134 R CA -0.714 55.091 56.100 -0.491 0.000 0.900 134 R CB 0.963 30.710 30.300 -0.922 0.000 1.223 134 R HN -0.160 nan 8.270 nan 0.000 0.466 135 I N 2.765 123.202 120.570 -0.221 0.000 2.330 135 I HA 0.357 4.528 4.170 0.003 0.000 0.289 135 I C -2.092 173.997 176.117 -0.046 0.000 1.001 135 I CA -2.643 58.599 61.300 -0.097 0.000 1.193 135 I CB 2.030 39.959 38.000 -0.118 0.000 1.345 135 I HN 0.416 nan 8.210 nan 0.000 0.461 136 P HA 0.213 nan 4.420 nan 0.000 0.271 136 P C -0.944 176.249 177.300 -0.178 0.000 1.220 136 P CA 0.050 62.867 63.100 -0.471 0.000 0.768 136 P CB 1.058 32.312 31.700 -0.745 0.000 0.848 137 L N 2.361 123.548 121.223 -0.061 0.000 2.333 137 L HA 0.778 5.120 4.340 0.003 0.000 0.269 137 L C 1.035 177.896 176.870 -0.015 0.000 1.010 137 L CA -0.670 54.206 54.840 0.060 0.000 0.818 137 L CB 2.148 44.342 42.059 0.225 0.000 1.306 137 L HN 0.429 nan 8.230 nan 0.000 0.430 138 G N 0.847 109.313 108.800 -0.557 0.000 2.685 138 G HA2 0.768 4.729 3.960 0.003 0.000 0.298 138 G HA3 0.768 4.729 3.960 0.003 0.000 0.298 138 G C -1.920 172.491 174.900 -0.816 0.000 1.277 138 G CA -0.435 43.681 45.100 -1.641 0.000 0.986 138 G HN 0.305 nan 8.290 nan 0.000 0.487 139 L N -0.399 120.443 121.223 -0.634 0.000 2.472 139 L HA 0.549 4.891 4.340 0.003 0.000 0.260 139 L C -0.450 176.326 176.870 -0.158 0.000 0.963 139 L CA -0.598 54.026 54.840 -0.361 0.000 0.829 139 L CB 2.492 44.144 42.059 -0.679 0.000 1.348 139 L HN 0.378 nan 8.230 nan 0.000 0.408 140 V N 4.432 124.308 119.914 -0.064 0.000 2.498 140 V HA 0.378 4.500 4.120 0.003 0.000 0.279 140 V C 0.266 176.267 176.094 -0.155 0.000 1.048 140 V CA -0.551 61.678 62.300 -0.117 0.000 0.967 140 V CB 1.137 32.882 31.823 -0.130 0.000 0.988 140 V HN 0.519 nan 8.190 nan 0.000 0.473 141 L N 3.499 124.625 121.223 -0.162 0.000 2.399 141 L HA 0.592 4.934 4.340 0.003 0.000 0.266 141 L C 1.103 177.885 176.870 -0.147 0.000 1.114 141 L CA -0.229 54.523 54.840 -0.147 0.000 0.804 141 L CB 0.788 42.770 42.059 -0.128 0.000 1.146 141 L HN 0.781 nan 8.230 nan 0.000 0.451 142 G N 0.578 109.300 108.800 -0.130 0.000 2.539 142 G HA2 0.475 4.436 3.960 0.003 0.000 0.258 142 G HA3 0.475 4.436 3.960 0.003 0.000 0.258 142 G C -0.110 174.731 174.900 -0.098 0.000 1.202 142 G CA -0.253 44.775 45.100 -0.120 0.000 0.851 142 G HN 0.796 nan 8.290 nan 0.000 0.556 143 A N -0.517 122.250 122.820 -0.088 0.000 2.366 143 A HA 0.821 5.143 4.320 0.003 0.000 0.249 143 A C 0.918 178.465 177.584 -0.062 0.000 1.084 143 A CA 0.738 52.731 52.037 -0.074 0.000 0.794 143 A CB 0.374 19.333 19.000 -0.067 0.000 1.034 143 A HN 2.316 nan 8.150 nan 0.000 0.491 144 G N -0.300 108.467 108.800 -0.055 0.000 2.343 144 G HA2 0.402 4.364 3.960 0.003 0.000 0.289 144 G HA3 0.402 4.364 3.960 0.003 0.000 0.289 144 G C -1.403 173.470 174.900 -0.044 0.000 1.295 144 G CA -0.867 44.205 45.100 -0.047 0.000 0.869 144 G HN 0.665 nan 8.290 nan 0.000 0.522 145 E N 0.576 120.753 120.200 -0.039 0.000 2.373 145 E HA 0.243 4.595 4.350 0.003 0.000 0.267 145 E C -1.456 175.119 176.600 -0.042 0.000 1.032 145 E CA -1.512 54.866 56.400 -0.037 0.000 0.889 145 E CB 1.256 30.938 29.700 -0.030 0.000 0.984 145 E HN 0.078 nan 8.360 nan 0.000 0.425 146 P HA -0.224 nan 4.420 nan 0.000 0.218 146 P C 0.823 178.095 177.300 -0.047 0.000 1.152 146 P CA 1.610 64.679 63.100 -0.052 0.000 0.857 146 P CB 0.318 31.986 31.700 -0.054 0.000 0.787 147 E N -0.906 119.272 120.200 -0.038 0.000 2.072 147 E HA -0.124 4.227 4.350 0.003 0.000 0.191 147 E C 2.121 178.701 176.600 -0.033 0.000 0.985 147 E CA 1.168 57.549 56.400 -0.032 0.000 0.801 147 E CB -0.532 29.153 29.700 -0.025 0.000 0.750 147 E HN 0.187 nan 8.360 nan 0.000 0.452 148 A N 1.134 123.933 122.820 -0.034 0.000 1.873 148 A HA -0.126 4.196 4.320 0.003 0.000 0.215 148 A C 2.536 180.094 177.584 -0.043 0.000 1.186 148 A CA 1.080 53.096 52.037 -0.035 0.000 0.616 148 A CB -0.727 18.252 19.000 -0.035 0.000 0.823 148 A HN 0.105 nan 8.150 nan 0.000 0.442 149 V N 0.032 119.916 119.914 -0.050 0.000 2.392 149 V HA -0.286 3.836 4.120 0.003 0.000 0.249 149 V C 3.013 179.072 176.094 -0.059 0.000 1.059 149 V CA 2.011 64.275 62.300 -0.061 0.000 1.051 149 V CB -1.219 30.563 31.823 -0.068 0.000 0.658 149 V HN 0.618 nan 8.190 nan 0.000 0.455 150 A N -0.595 122.195 122.820 -0.051 0.000 1.969 150 A HA -0.212 4.110 4.320 0.003 0.000 0.218 150 A C 2.177 179.740 177.584 -0.036 0.000 1.169 150 A CA 1.710 53.721 52.037 -0.044 0.000 0.635 150 A CB -0.389 18.588 19.000 -0.039 0.000 0.810 150 A HN 0.618 nan 8.150 nan 0.000 0.445 151 E N -0.691 119.489 120.200 -0.033 0.000 2.107 151 E HA -0.169 4.183 4.350 0.003 0.000 0.191 151 E C 2.011 178.592 176.600 -0.031 0.000 0.982 151 E CA 1.030 57.414 56.400 -0.027 0.000 0.809 151 E CB -0.071 29.614 29.700 -0.024 0.000 0.756 151 E HN 0.810 nan 8.360 nan 0.000 0.459 152 E N 0.693 120.868 120.200 -0.042 0.000 2.106 152 E HA -0.192 4.159 4.350 0.003 0.000 0.192 152 E C 2.016 178.582 176.600 -0.057 0.000 0.984 152 E CA 0.917 57.286 56.400 -0.051 0.000 0.806 152 E CB -0.039 29.622 29.700 -0.065 0.000 0.750 152 E HN 0.215 nan 8.360 nan 0.000 0.458 153 A N 1.117 123.903 122.820 -0.056 0.000 1.908 153 A HA -0.174 4.148 4.320 0.003 0.000 0.218 153 A C 2.194 179.760 177.584 -0.031 0.000 1.181 153 A CA 1.259 53.265 52.037 -0.053 0.000 0.627 153 A CB -0.676 18.296 19.000 -0.047 0.000 0.818 153 A HN 0.324 nan 8.150 nan 0.000 0.445 154 L N -0.965 120.245 121.223 -0.022 0.000 2.056 154 L HA -0.176 4.166 4.340 0.003 0.000 0.207 154 L C 3.087 179.955 176.870 -0.003 0.000 1.078 154 L CA 1.022 55.856 54.840 -0.009 0.000 0.749 154 L CB -0.502 41.552 42.059 -0.008 0.000 0.901 154 L HN 0.439 nan 8.230 nan 0.000 0.433 155 A N -0.503 122.311 122.820 -0.009 0.000 1.930 155 A HA -0.126 4.195 4.320 0.003 0.000 0.217 155 A C 2.325 179.922 177.584 0.023 0.000 1.175 155 A CA 1.557 53.595 52.037 0.002 0.000 0.627 155 A CB -0.706 18.288 19.000 -0.009 0.000 0.815 155 A HN 0.190 nan 8.150 nan 0.000 0.443 156 V N 0.138 120.051 119.914 -0.001 0.000 2.358 156 V HA -0.227 3.895 4.120 0.003 0.000 0.246 156 V C 2.524 178.697 176.094 0.131 0.000 1.047 156 V CA 1.857 64.172 62.300 0.024 0.000 1.035 156 V CB -0.688 31.051 31.823 -0.139 0.000 0.658 156 V HN 0.571 nan 8.190 nan 0.000 0.452 157 L N -0.660 120.593 121.223 0.049 0.000 2.141 157 L HA -0.124 4.217 4.340 0.003 0.000 0.209 157 L C 2.733 179.612 176.870 0.015 0.000 1.094 157 L CA 1.380 56.239 54.840 0.031 0.000 0.763 157 L CB -0.590 41.477 42.059 0.013 0.000 0.908 157 L HN 0.239 nan 8.230 nan 0.000 0.437 158 R N -0.067 120.447 120.500 0.023 0.000 2.115 158 R HA -0.186 4.156 4.340 0.003 0.000 0.230 158 R C 2.109 178.415 176.300 0.009 0.000 1.111 158 R CA 1.118 57.225 56.100 0.012 0.000 0.976 158 R CB -0.137 30.171 30.300 0.014 0.000 0.870 158 R HN 0.211 nan 8.270 nan 0.000 0.445 159 E N -0.399 119.827 120.200 0.044 0.000 2.208 159 E HA -0.094 4.258 4.350 0.003 0.000 0.193 159 E C 0.949 177.478 176.600 -0.118 0.000 0.988 159 E CA 1.326 57.741 56.400 0.026 0.000 0.828 159 E CB 0.171 29.981 29.700 0.183 0.000 0.763 159 E HN 0.439 nan 8.360 nan 0.000 0.478 160 G N -1.589 107.118 108.800 -0.155 0.000 2.205 160 G HA2 -0.199 3.763 3.960 0.003 0.000 0.180 160 G HA3 -0.199 3.763 3.960 0.003 0.000 0.180 160 G C -0.012 174.502 174.900 -0.643 0.000 1.004 160 G CA -0.205 44.697 45.100 -0.330 0.000 0.670 160 G HN 0.141 nan 8.290 nan 0.000 0.496 161 F N 1.452 121.170 119.950 -0.386 0.000 2.506 161 F HA 0.374 4.903 4.527 0.003 0.000 0.351 161 F C 1.922 177.384 175.800 -0.562 0.000 1.136 161 F CA 0.370 58.080 58.000 -0.484 0.000 1.298 161 F CB 0.558 39.370 39.000 -0.315 0.000 1.145 161 F HN 0.103 nan 8.300 nan 0.000 0.593 162 H N 2.350 121.368 119.070 -0.087 0.000 2.563 162 H HA 0.118 4.676 4.556 0.003 0.000 0.264 162 H C -0.420 175.001 175.328 0.156 0.000 0.957 162 H CA 0.584 56.625 56.048 -0.012 0.000 1.173 162 H CB 0.067 29.815 29.762 -0.023 0.000 1.420 162 H HN 0.464 nan 8.280 nan 0.000 0.551 163 F N -1.771 118.287 119.950 0.180 0.000 2.741 163 F HA 0.550 5.078 4.527 0.002 0.000 0.311 163 F C -1.936 173.888 175.800 0.040 0.000 1.149 163 F CA -1.521 56.562 58.000 0.138 0.000 0.930 163 F CB 0.927 40.066 39.000 0.231 0.000 1.312 163 F HN -0.348 nan 8.300 nan 0.000 0.450 164 V N 2.195 122.298 119.914 0.316 0.000 2.487 164 V HA 0.537 4.658 4.120 0.003 0.000 0.298 164 V C -0.681 175.341 176.094 -0.121 0.000 1.028 164 V CA -0.817 61.519 62.300 0.061 0.000 0.860 164 V CB 1.647 33.463 31.823 -0.013 0.000 0.991 164 V HN 0.903 nan 8.190 nan 0.000 0.427 165 K N 5.154 125.398 120.400 -0.259 0.000 2.259 165 K HA 0.799 5.121 4.320 0.003 0.000 0.252 165 K C -1.600 174.785 176.600 -0.358 0.000 0.936 165 K CA -0.663 55.238 56.287 -0.644 0.000 0.810 165 K CB 1.652 33.732 32.500 -0.699 0.000 1.143 165 K HN 0.628 nan 8.250 nan 0.000 0.427 166 L N 3.220 124.243 121.223 -0.334 0.000 2.342 166 L HA 0.511 4.853 4.340 0.003 0.000 0.271 166 L C -0.432 176.340 176.870 -0.164 0.000 1.008 166 L CA -1.128 53.593 54.840 -0.198 0.000 0.818 166 L CB 1.968 43.939 42.059 -0.147 0.000 1.296 166 L HN 0.547 nan 8.230 nan 0.000 0.427 167 K N 1.763 122.084 120.400 -0.133 0.000 2.183 167 K HA 0.600 4.922 4.320 0.003 0.000 0.274 167 K C -0.418 176.121 176.600 -0.102 0.000 1.009 167 K CA -0.476 55.741 56.287 -0.116 0.000 0.888 167 K CB 1.862 34.297 32.500 -0.108 0.000 1.078 167 K HN 0.681 nan 8.250 nan 0.000 0.459 168 A N 2.682 125.435 122.820 -0.110 0.000 2.582 168 A HA 0.316 4.638 4.320 0.003 0.000 0.336 168 A C 1.053 178.596 177.584 -0.067 0.000 1.445 168 A CA -0.533 51.464 52.037 -0.067 0.000 0.997 168 A CB 0.124 19.098 19.000 -0.043 0.000 1.148 168 A HN 0.955 nan 8.150 nan 0.000 0.514 169 G N 1.192 109.960 108.800 -0.052 0.000 2.430 169 G HA2 0.419 4.381 3.960 0.003 0.000 0.216 169 G HA3 0.419 4.381 3.960 0.003 0.000 0.216 169 G C 1.040 175.946 174.900 0.009 0.000 1.146 169 G CA 0.759 45.828 45.100 -0.052 0.000 0.793 169 G HN 2.054 nan 8.290 nan 0.000 0.537 170 G N -0.049 108.778 108.800 0.045 0.000 2.710 170 G HA2 0.033 3.995 3.960 0.003 0.000 0.668 170 G HA3 0.033 3.995 3.960 0.003 0.000 0.668 170 G C -2.090 172.827 174.900 0.028 0.000 1.320 170 G CA -0.315 44.831 45.100 0.076 0.000 0.860 170 G HN 0.433 nan 8.290 nan 0.000 0.538 171 P HA 0.296 nan 4.420 nan 0.000 0.288 171 P C 1.462 178.775 177.300 0.023 0.000 1.291 171 P CA -0.211 62.903 63.100 0.024 0.000 0.766 171 P CB 0.378 32.080 31.700 0.003 0.000 1.242 172 L N 0.100 121.318 121.223 -0.008 0.000 2.013 172 L HA -0.209 4.133 4.340 0.003 0.000 0.212 172 L C 2.247 179.110 176.870 -0.011 0.000 1.073 172 L CA 2.157 56.980 54.840 -0.030 0.000 0.753 172 L CB -1.140 40.873 42.059 -0.077 0.000 0.890 172 L HN 0.193 nan 8.230 nan 0.000 0.432 173 K N -0.163 120.230 120.400 -0.012 0.000 2.063 173 K HA -0.097 4.225 4.320 0.003 0.000 0.208 173 K C 2.110 178.705 176.600 -0.009 0.000 1.048 173 K CA 1.495 57.777 56.287 -0.008 0.000 0.928 173 K CB -0.775 31.719 32.500 -0.010 0.000 0.713 173 K HN 0.540 nan 8.250 nan 0.000 0.442 174 A N 1.912 124.728 122.820 -0.006 0.000 1.902 174 A HA -0.186 4.136 4.320 0.003 0.000 0.217 174 A C 1.789 179.365 177.584 -0.013 0.000 1.181 174 A CA 1.895 53.925 52.037 -0.011 0.000 0.623 174 A CB -0.378 18.618 19.000 -0.007 0.000 0.818 174 A HN 0.216 nan 8.150 nan 0.000 0.443 175 D N 0.135 120.542 120.400 0.012 0.000 2.117 175 D HA -0.114 4.528 4.640 0.003 0.000 0.197 175 D C 1.903 178.191 176.300 -0.019 0.000 0.987 175 D CA 1.178 55.192 54.000 0.024 0.000 0.829 175 D CB -0.376 40.489 40.800 0.108 0.000 0.961 175 D HN 0.525 nan 8.370 nan 0.000 0.460 176 I N 1.234 121.794 120.570 -0.016 0.000 2.142 176 I HA -0.275 3.896 4.170 0.003 0.000 0.240 176 I C 2.527 178.556 176.117 -0.147 0.000 1.078 176 I CA 1.158 62.429 61.300 -0.048 0.000 1.343 176 I CB -0.336 37.682 38.000 0.029 0.000 1.046 176 I HN -0.071 nan 8.210 nan 0.000 0.405 177 A N 0.667 123.436 122.820 -0.086 0.000 1.883 177 A HA -0.287 4.035 4.320 0.003 0.000 0.217 177 A C 2.428 179.937 177.584 -0.126 0.000 1.186 177 A CA 2.120 54.101 52.037 -0.093 0.000 0.624 177 A CB -0.722 18.248 19.000 -0.051 0.000 0.822 177 A HN 0.493 nan 8.150 nan 0.000 0.444 178 M N -0.206 119.329 119.600 -0.108 0.000 2.065 178 M HA -0.152 4.330 4.480 0.003 0.000 0.259 178 M C 1.983 178.189 176.300 -0.156 0.000 1.071 178 M CA 2.477 57.713 55.300 -0.107 0.000 1.109 178 M CB -0.359 32.192 32.600 -0.081 0.000 1.313 178 M HN 0.190 nan 8.290 nan 0.000 0.408 179 V N 1.281 121.078 119.914 -0.196 0.000 2.324 179 V HA -0.293 3.829 4.120 0.003 0.000 0.250 179 V C 2.778 178.608 176.094 -0.441 0.000 1.060 179 V CA 2.025 64.165 62.300 -0.267 0.000 1.042 179 V CB -1.747 29.918 31.823 -0.264 0.000 0.650 179 V HN 0.699 nan 8.190 nan 0.000 0.450 180 A N 0.066 122.515 122.820 -0.618 0.000 1.858 180 A HA -0.273 4.049 4.320 0.003 0.000 0.216 180 A C 2.232 179.677 177.584 -0.232 0.000 1.190 180 A CA 2.137 53.794 52.037 -0.633 0.000 0.617 180 A CB -0.588 18.150 19.000 -0.437 0.000 0.827 180 A HN 0.548 nan 8.150 nan 0.000 0.443 181 E N 0.046 120.151 120.200 -0.158 0.000 2.077 181 E HA -0.125 4.226 4.350 0.003 0.000 0.193 181 E C 1.839 178.397 176.600 -0.071 0.000 0.989 181 E CA 1.705 58.055 56.400 -0.084 0.000 0.800 181 E CB -0.544 29.114 29.700 -0.070 0.000 0.746 181 E HN 0.243 nan 8.360 nan 0.000 0.452 182 V N 0.589 120.449 119.914 -0.091 0.000 2.295 182 V HA -0.239 3.882 4.120 0.003 0.000 0.246 182 V C 2.587 178.657 176.094 -0.041 0.000 1.049 182 V CA 2.133 64.393 62.300 -0.066 0.000 1.024 182 V CB -0.604 31.172 31.823 -0.078 0.000 0.648 182 V HN 0.227 nan 8.190 nan 0.000 0.447 183 R N 0.396 120.867 120.500 -0.049 0.000 2.096 183 R HA -0.150 4.192 4.340 0.003 0.000 0.235 183 R C 2.447 178.768 176.300 0.035 0.000 1.127 183 R CA 1.645 57.754 56.100 0.015 0.000 0.968 183 R CB -0.496 29.844 30.300 0.066 0.000 0.861 183 R HN 0.432 nan 8.270 nan 0.000 0.440 184 R N -0.105 120.408 120.500 0.021 0.000 2.070 184 R HA -0.111 4.231 4.340 0.003 0.000 0.233 184 R C 1.970 178.282 176.300 0.019 0.000 1.137 184 R CA 1.764 57.883 56.100 0.031 0.000 0.945 184 R CB -0.513 29.800 30.300 0.021 0.000 0.845 184 R HN 0.332 nan 8.270 nan 0.000 0.430 185 A N 0.584 123.406 122.820 0.003 0.000 1.933 185 A HA -0.123 4.199 4.320 0.003 0.000 0.218 185 A C 2.171 179.759 177.584 0.007 0.000 1.175 185 A CA 1.837 53.875 52.037 0.001 0.000 0.628 185 A CB -0.471 18.523 19.000 -0.011 0.000 0.814 185 A HN 0.396 nan 8.150 nan 0.000 0.444 186 V N -3.972 115.948 119.914 0.011 0.000 3.174 186 V HA 0.524 4.646 4.120 0.003 0.000 0.254 186 V C 1.142 177.253 176.094 0.029 0.000 1.120 186 V CA 0.485 62.796 62.300 0.018 0.000 1.114 186 V CB -1.276 30.559 31.823 0.020 0.000 0.756 186 V HN 1.785 nan 8.190 nan 0.000 0.467 187 G N 1.087 109.907 108.800 0.034 0.000 2.730 187 G HA2 -0.165 3.797 3.960 0.003 0.000 0.686 187 G HA3 -0.165 3.797 3.960 0.003 0.000 0.686 187 G C -0.390 174.539 174.900 0.049 0.000 1.343 187 G CA -0.047 45.077 45.100 0.039 0.000 0.826 187 G HN 0.366 nan 8.290 nan 0.000 0.582 188 D N 0.011 120.441 120.400 0.049 0.000 2.352 188 D HA 0.083 4.724 4.640 0.003 0.000 0.232 188 D C 1.043 177.375 176.300 0.053 0.000 1.055 188 D CA 0.943 54.975 54.000 0.054 0.000 0.891 188 D CB 0.243 41.071 40.800 0.047 0.000 0.897 188 D HN 0.437 nan 8.370 nan 0.000 0.529 189 D N -0.408 120.023 120.400 0.052 0.000 2.398 189 D HA 0.046 4.687 4.640 0.003 0.000 0.210 189 D C 0.254 176.595 176.300 0.068 0.000 1.094 189 D CA 0.027 54.060 54.000 0.055 0.000 0.839 189 D CB 1.029 41.857 40.800 0.047 0.000 0.963 189 D HN -0.047 nan 8.370 nan 0.000 0.506 190 V N 1.451 121.409 119.914 0.072 0.000 2.546 190 V HA 0.079 4.200 4.120 0.003 0.000 0.284 190 V C 0.343 176.506 176.094 0.115 0.000 1.050 190 V CA -0.790 61.564 62.300 0.090 0.000 0.981 190 V CB 1.585 33.453 31.823 0.075 0.000 0.990 190 V HN 0.043 nan 8.190 nan 0.000 0.474 191 D N 4.129 124.625 120.400 0.160 0.000 2.344 191 D HA 0.239 4.880 4.640 0.003 0.000 0.253 191 D C -0.816 175.621 176.300 0.230 0.000 1.255 191 D CA -0.060 54.056 54.000 0.193 0.000 0.894 191 D CB 0.921 41.871 40.800 0.251 0.000 1.067 191 D HN 0.325 nan 8.370 nan 0.000 0.492 192 L N 6.068 127.401 121.223 0.184 0.000 2.385 192 L HA 0.661 5.002 4.340 0.003 0.000 0.273 192 L C -1.381 175.611 176.870 0.202 0.000 0.990 192 L CA -0.660 54.261 54.840 0.136 0.000 0.821 192 L CB 1.326 43.428 42.059 0.072 0.000 1.279 192 L HN 0.304 nan 8.230 nan 0.000 0.412 193 F N 4.049 123.973 119.950 -0.044 0.000 2.745 193 F HA 0.808 5.336 4.527 0.002 0.000 0.316 193 F C -1.280 174.478 175.800 -0.070 0.000 1.155 193 F CA -1.256 56.693 58.000 -0.085 0.000 0.937 193 F CB 1.062 39.949 39.000 -0.189 0.000 1.361 193 F HN 0.493 nan 8.300 nan 0.000 0.472 194 I N -0.254 120.394 120.570 0.129 0.000 2.740 194 I HA 0.734 4.906 4.170 0.003 0.000 0.303 194 I C -1.826 174.325 176.117 0.058 0.000 1.044 194 I CA -0.719 60.578 61.300 -0.005 0.000 1.064 194 I CB 2.111 40.112 38.000 0.003 0.000 1.249 194 I HN 0.659 nan 8.210 nan 0.000 0.433 195 D N 4.353 124.729 120.400 -0.040 0.000 2.408 195 D HA 0.417 5.059 4.640 0.003 0.000 0.243 195 D C 0.268 176.474 176.300 -0.156 0.000 1.075 195 D CA -0.588 53.390 54.000 -0.037 0.000 0.832 195 D CB 1.709 42.511 40.800 0.003 0.000 1.162 195 D HN 0.504 nan 8.370 nan 0.000 0.515 196 I N 2.108 122.520 120.570 -0.263 0.000 3.783 196 I HA 0.050 4.221 4.170 0.003 0.000 0.310 196 I C 0.510 176.418 176.117 -0.348 0.000 1.274 196 I CA 0.061 61.067 61.300 -0.491 0.000 1.294 196 I CB -1.096 36.317 38.000 -0.979 0.000 1.051 196 I HN 0.528 nan 8.210 nan 0.000 0.435 197 N N 1.760 120.372 118.700 -0.146 0.000 2.725 197 N HA -0.194 4.547 4.740 0.003 0.000 0.249 197 N C 1.110 176.592 175.510 -0.046 0.000 1.103 197 N CA 1.027 54.082 53.050 0.009 0.000 0.707 197 N CB -1.696 36.748 38.487 -0.072 0.000 1.043 197 N HN 0.600 nan 8.380 nan 0.000 0.553 198 G N -1.019 107.703 108.800 -0.130 0.000 2.305 198 G HA2 -0.194 3.767 3.960 0.003 0.000 0.287 198 G HA3 -0.194 3.767 3.960 0.003 0.000 0.287 198 G C 0.921 175.733 174.900 -0.147 0.000 1.036 198 G CA 0.886 45.908 45.100 -0.130 0.000 0.887 198 G HN 1.022 nan 8.290 nan 0.000 0.505 199 A N -1.273 121.386 122.820 -0.269 0.000 2.251 199 A HA 0.472 4.794 4.320 0.003 0.000 0.209 199 A C 0.837 178.450 177.584 0.050 0.000 1.187 199 A CA 0.398 52.334 52.037 -0.169 0.000 0.823 199 A CB 0.026 18.881 19.000 -0.243 0.000 0.846 199 A HN 0.523 nan 8.150 nan 0.000 0.486 200 W N 0.521 121.795 121.300 -0.043 0.000 2.578 200 W HA 0.496 5.157 4.660 0.002 0.000 0.346 200 W C 0.469 176.972 176.519 -0.027 0.000 1.075 200 W CA -0.860 56.463 57.345 -0.038 0.000 1.233 200 W CB 0.436 29.867 29.460 -0.049 0.000 1.358 200 W HN 0.155 nan 8.180 nan 0.000 0.574 201 T N -1.337 113.349 114.554 0.221 0.000 2.847 201 T HA 0.082 4.434 4.350 0.003 0.000 0.279 201 T C 0.807 175.594 174.700 0.145 0.000 0.984 201 T CA -0.227 61.967 62.100 0.155 0.000 0.988 201 T CB 1.009 69.950 68.868 0.121 0.000 1.040 201 T HN 0.374 nan 8.240 nan 0.000 0.528 202 Y N 1.845 122.176 120.300 0.051 0.000 2.114 202 Y HA -0.267 4.285 4.550 0.002 0.000 0.282 202 Y C 2.350 178.253 175.900 0.006 0.000 1.165 202 Y CA 2.726 60.847 58.100 0.036 0.000 1.148 202 Y CB -0.568 37.910 38.460 0.029 0.000 0.972 202 Y HN 0.865 nan 8.280 nan 0.000 0.504 203 D N -0.577 119.775 120.400 -0.081 0.000 2.117 203 D HA -0.240 4.402 4.640 0.003 0.000 0.197 203 D C 1.800 177.936 176.300 -0.273 0.000 0.987 203 D CA 1.759 55.650 54.000 -0.181 0.000 0.829 203 D CB -0.813 39.967 40.800 -0.033 0.000 0.961 203 D HN 0.547 nan 8.370 nan 0.000 0.460 204 Q N 0.616 120.261 119.800 -0.257 0.000 2.096 204 Q HA -0.088 4.253 4.340 0.003 0.000 0.204 204 Q C 2.508 178.091 176.000 -0.695 0.000 0.982 204 Q CA 1.769 57.297 55.803 -0.458 0.000 0.850 204 Q CB -0.252 28.192 28.738 -0.491 0.000 0.901 204 Q HN 0.441 nan 8.270 nan 0.000 0.422 205 A N 0.964 123.510 122.820 -0.457 0.000 1.865 205 A HA -0.212 4.110 4.320 0.003 0.000 0.217 205 A C 2.049 179.437 177.584 -0.328 0.000 1.191 205 A CA 1.392 53.265 52.037 -0.273 0.000 0.623 205 A CB -0.828 18.220 19.000 0.079 0.000 0.826 205 A HN 0.342 nan 8.150 nan 0.000 0.444 206 L N -0.141 120.840 121.223 -0.405 0.000 2.042 206 L HA -0.141 4.200 4.340 0.003 0.000 0.210 206 L C 2.536 179.260 176.870 -0.243 0.000 1.076 206 L CA 2.820 57.465 54.840 -0.325 0.000 0.749 206 L CB -1.201 40.605 42.059 -0.422 0.000 0.893 206 L HN 0.426 nan 8.230 nan 0.000 0.432 207 T N -1.394 112.990 114.554 -0.283 0.000 2.737 207 T HA -0.146 4.206 4.350 0.003 0.000 0.265 207 T C 1.699 176.255 174.700 -0.240 0.000 1.038 207 T CA 1.937 63.899 62.100 -0.231 0.000 1.144 207 T CB -0.400 68.329 68.868 -0.230 0.000 0.866 207 T HN 0.423 nan 8.240 nan 0.000 0.434 208 T N 2.145 116.467 114.554 -0.387 0.000 2.777 208 T HA 0.091 4.443 4.350 0.003 0.000 0.266 208 T C 2.018 176.628 174.700 -0.150 0.000 1.040 208 T CA 0.793 62.683 62.100 -0.349 0.000 1.141 208 T CB -0.371 68.054 68.868 -0.739 0.000 0.868 208 T HN 0.304 nan 8.240 nan 0.000 0.444 209 I N 0.770 121.265 120.570 -0.125 0.000 2.286 209 I HA -0.163 4.008 4.170 0.003 0.000 0.248 209 I C 2.764 178.883 176.117 0.003 0.000 1.115 209 I CA 1.290 62.604 61.300 0.022 0.000 1.392 209 I CB -0.333 37.703 38.000 0.059 0.000 1.065 209 I HN 0.125 nan 8.210 nan 0.000 0.418 210 R N 0.664 121.138 120.500 -0.045 0.000 2.115 210 R HA -0.049 4.293 4.340 0.003 0.000 0.230 210 R C 2.340 178.622 176.300 -0.030 0.000 1.111 210 R CA 1.238 57.316 56.100 -0.037 0.000 0.976 210 R CB -0.304 29.964 30.300 -0.054 0.000 0.870 210 R HN 0.342 nan 8.270 nan 0.000 0.445 211 A N 0.597 123.400 122.820 -0.029 0.000 2.066 211 A HA -0.006 4.315 4.320 0.003 0.000 0.218 211 A C 1.847 179.471 177.584 0.067 0.000 1.157 211 A CA 0.812 52.848 52.037 -0.002 0.000 0.670 211 A CB -0.081 18.915 19.000 -0.008 0.000 0.804 211 A HN 0.176 nan 8.150 nan 0.000 0.453 212 L N -0.965 120.320 121.223 0.103 0.000 2.585 212 L HA 0.056 4.397 4.340 0.003 0.000 0.226 212 L C 1.900 178.854 176.870 0.139 0.000 1.113 212 L CA 0.113 55.100 54.840 0.244 0.000 0.876 212 L CB -0.220 41.978 42.059 0.233 0.000 1.072 212 L HN 0.411 nan 8.230 nan 0.000 0.468 213 E N 1.451 121.666 120.200 0.025 0.000 2.130 213 E HA -0.281 4.071 4.350 0.003 0.000 0.196 213 E C 1.909 178.461 176.600 -0.081 0.000 0.998 213 E CA 1.590 57.984 56.400 -0.010 0.000 0.806 213 E CB -0.089 29.597 29.700 -0.024 0.000 0.738 213 E HN 0.555 nan 8.360 nan 0.000 0.459 214 K N 0.339 120.599 120.400 -0.233 0.000 2.280 214 K HA -0.162 4.160 4.320 0.003 0.000 0.202 214 K C 1.012 177.384 176.600 -0.379 0.000 1.047 214 K CA 1.304 57.375 56.287 -0.360 0.000 0.942 214 K CB -0.230 31.949 32.500 -0.534 0.000 0.739 214 K HN 0.183 nan 8.250 nan 0.000 0.457 215 Y N 1.715 122.025 120.300 0.016 0.000 2.461 215 Y HA 0.165 4.717 4.550 0.003 0.000 0.277 215 Y C -0.196 175.720 175.900 0.026 0.000 1.182 215 Y CA -0.773 57.339 58.100 0.020 0.000 1.276 215 Y CB -0.484 37.989 38.460 0.021 0.000 1.087 215 Y HN 0.090 nan 8.280 nan 0.000 0.519 216 N N 1.095 119.854 118.700 0.099 0.000 2.689 216 N HA -0.225 4.517 4.740 0.003 0.000 0.263 216 N C -0.584 174.983 175.510 0.095 0.000 0.987 216 N CA 0.647 53.743 53.050 0.077 0.000 0.782 216 N CB -1.245 37.274 38.487 0.053 0.000 0.903 216 N HN 0.430 nan 8.380 nan 0.000 0.547 217 L N 0.235 121.527 121.223 0.114 0.000 2.461 217 L HA 0.004 4.345 4.340 0.003 0.000 0.272 217 L C 1.983 178.893 176.870 0.068 0.000 1.197 217 L CA 0.052 54.959 54.840 0.111 0.000 0.836 217 L CB 0.486 42.621 42.059 0.127 0.000 1.105 217 L HN 0.317 nan 8.230 nan 0.000 0.477 218 S N 1.150 116.883 115.700 0.054 0.000 2.453 218 S HA -0.035 4.437 4.470 0.003 0.000 0.231 218 S C 0.293 174.807 174.600 -0.143 0.000 1.005 218 S CA 0.524 58.700 58.200 -0.040 0.000 0.949 218 S CB -0.125 63.028 63.200 -0.079 0.000 0.774 218 S HN 0.776 nan 8.310 nan 0.000 0.510 219 K N -0.744 119.571 120.400 -0.142 0.000 2.736 219 K HA 0.440 4.762 4.320 0.003 0.000 0.290 219 K C -2.036 174.521 176.600 -0.070 0.000 1.033 219 K CA -1.024 55.141 56.287 -0.205 0.000 0.852 219 K CB 0.341 32.426 32.500 -0.691 0.000 1.494 219 K HN -0.015 nan 8.250 nan 0.000 0.378 220 I N 1.459 122.022 120.570 -0.012 0.000 2.382 220 I HA 0.251 4.423 4.170 0.003 0.000 0.286 220 I C -0.291 175.845 176.117 0.032 0.000 1.002 220 I CA -0.253 61.077 61.300 0.050 0.000 1.135 220 I CB 1.226 39.287 38.000 0.101 0.000 1.288 220 I HN 0.753 nan 8.210 nan 0.000 0.448 221 E N 5.722 125.945 120.200 0.038 0.000 2.180 221 E HA 0.091 4.443 4.350 0.003 0.000 0.283 221 E C -0.086 176.521 176.600 0.010 0.000 1.061 221 E CA -0.414 56.020 56.400 0.057 0.000 0.861 221 E CB 0.532 30.305 29.700 0.122 0.000 1.056 221 E HN 0.446 nan 8.360 nan 0.000 0.407 222 Q N 4.078 123.900 119.800 0.037 0.000 2.429 222 Q HA -0.169 4.173 4.340 0.003 0.000 0.365 222 Q C -2.024 173.912 176.000 -0.107 0.000 1.384 222 Q CA 0.668 56.469 55.803 -0.003 0.000 1.089 222 Q CB -0.172 28.590 28.738 0.041 0.000 1.264 222 Q HN 0.509 nan 8.270 nan 0.000 0.342 223 P HA -0.113 nan 4.420 nan 0.000 0.220 223 P C 0.145 177.390 177.300 -0.093 0.000 1.152 223 P CA 1.047 64.029 63.100 -0.197 0.000 0.812 223 P CB 0.323 32.083 31.700 0.100 0.000 0.792 224 L N -0.683 120.520 121.223 -0.033 0.000 2.331 224 L HA 0.496 4.837 4.340 0.003 0.000 0.268 224 L C -2.366 174.397 176.870 -0.178 0.000 1.015 224 L CA -3.044 51.758 54.840 -0.064 0.000 0.807 224 L CB 0.561 42.593 42.059 -0.045 0.000 1.293 224 L HN -0.356 nan 8.230 nan 0.000 0.451 225 P HA -0.042 nan 4.420 nan 0.000 0.267 225 P C 0.029 177.049 177.300 -0.467 0.000 1.201 225 P CA 0.158 62.981 63.100 -0.461 0.000 0.775 225 P CB 0.660 31.835 31.700 -0.874 0.000 0.854 226 A N 3.919 126.598 122.820 -0.236 0.000 1.917 226 A HA -0.180 4.142 4.320 0.003 0.000 0.219 226 A C 1.745 179.294 177.584 -0.058 0.000 1.182 226 A CA 1.817 53.806 52.037 -0.082 0.000 0.633 226 A CB -1.527 17.497 19.000 0.040 0.000 0.819 226 A HN 0.844 nan 8.150 nan 0.000 0.448 227 W N -0.888 120.439 121.300 0.045 0.000 2.770 227 W HA 0.149 4.813 4.660 0.007 0.000 0.256 227 W C -0.032 176.512 176.519 0.041 0.000 1.291 227 W CA 0.486 57.855 57.345 0.039 0.000 1.396 227 W CB -0.609 28.874 29.460 0.038 0.000 1.114 227 W HN 0.349 nan 8.180 nan 0.000 0.637 228 D N 2.520 122.620 120.400 -0.500 0.000 2.767 228 D HA 0.089 4.731 4.640 0.003 0.000 0.231 228 D C 1.546 177.791 176.300 -0.091 0.000 1.105 228 D CA 0.144 53.939 54.000 -0.341 0.000 1.024 228 D CB -0.438 39.926 40.800 -0.727 0.000 1.123 228 D HN 0.090 nan 8.370 nan 0.000 0.470 229 L N 0.159 121.396 121.223 0.023 0.000 2.083 229 L HA -0.133 4.209 4.340 0.003 0.000 0.209 229 L C 1.701 178.584 176.870 0.021 0.000 1.083 229 L CA 0.828 55.680 54.840 0.019 0.000 0.752 229 L CB -0.139 41.943 42.059 0.039 0.000 0.899 229 L HN 0.164 nan 8.230 nan 0.000 0.433 230 D N 0.256 120.679 120.400 0.038 0.000 2.097 230 D HA -0.138 4.503 4.640 0.003 0.000 0.195 230 D C 2.120 178.419 176.300 -0.001 0.000 0.989 230 D CA 1.588 55.599 54.000 0.019 0.000 0.827 230 D CB -0.337 40.478 40.800 0.025 0.000 0.966 230 D HN 0.342 nan 8.370 nan 0.000 0.456 231 G N 1.065 109.865 108.800 0.000 0.000 2.446 231 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 231 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 231 G C 1.607 176.570 174.900 0.106 0.000 1.168 231 G CA 0.662 45.779 45.100 0.028 0.000 0.771 231 G HN 0.121 nan 8.290 nan 0.000 0.551 232 M N 1.054 120.687 119.600 0.055 0.000 2.108 232 M HA -0.031 4.450 4.480 0.003 0.000 0.261 232 M C 3.015 179.354 176.300 0.065 0.000 1.066 232 M CA 1.480 56.816 55.300 0.060 0.000 1.107 232 M CB -1.046 31.564 32.600 0.018 0.000 1.356 232 M HN 0.344 nan 8.290 nan 0.000 0.406 233 A N -0.243 122.602 122.820 0.041 0.000 1.898 233 A HA -0.165 4.157 4.320 0.003 0.000 0.216 233 A C 2.343 179.957 177.584 0.050 0.000 1.181 233 A CA 1.593 53.649 52.037 0.032 0.000 0.620 233 A CB -0.676 18.332 19.000 0.013 0.000 0.819 233 A HN 0.467 nan 8.150 nan 0.000 0.442 234 R N -0.844 119.688 120.500 0.054 0.000 2.092 234 R HA -0.094 4.247 4.340 0.003 0.000 0.231 234 R C 2.002 178.422 176.300 0.200 0.000 1.119 234 R CA 1.463 57.601 56.100 0.063 0.000 0.970 234 R CB -0.349 29.900 30.300 -0.085 0.000 0.864 234 R HN 0.428 nan 8.270 nan 0.000 0.440 235 L N 1.383 122.776 121.223 0.284 0.000 2.017 235 L HA -0.126 4.215 4.340 0.003 0.000 0.208 235 L C 2.107 179.056 176.870 0.132 0.000 1.073 235 L CA 1.754 56.748 54.840 0.256 0.000 0.745 235 L CB -0.376 41.802 42.059 0.198 0.000 0.894 235 L HN 0.070 nan 8.230 nan 0.000 0.432 236 R N -0.735 119.825 120.500 0.099 0.000 2.200 236 R HA -0.083 4.258 4.340 0.003 0.000 0.234 236 R C 1.873 178.208 176.300 0.058 0.000 1.127 236 R CA 0.942 57.081 56.100 0.066 0.000 0.989 236 R CB -0.696 29.632 30.300 0.046 0.000 0.869 236 R HN 0.569 nan 8.270 nan 0.000 0.459 237 G N -0.090 108.751 108.800 0.069 0.000 2.985 237 G HA2 -0.073 3.888 3.960 0.003 0.000 0.209 237 G HA3 -0.073 3.888 3.960 0.003 0.000 0.209 237 G C 1.222 176.159 174.900 0.063 0.000 1.165 237 G CA 0.008 45.142 45.100 0.056 0.000 0.776 237 G HN 0.051 nan 8.290 nan 0.000 0.541 238 K N -0.256 120.190 120.400 0.076 0.000 2.435 238 K HA 0.213 4.534 4.320 0.003 0.000 0.199 238 K C 0.486 177.108 176.600 0.036 0.000 1.153 238 K CA 0.254 56.580 56.287 0.065 0.000 0.974 238 K CB 1.317 33.875 32.500 0.098 0.000 0.997 238 K HN 0.307 nan 8.250 nan 0.000 0.547 239 V N -2.907 117.030 119.914 0.038 0.000 2.914 239 V HA 0.713 4.835 4.120 0.003 0.000 0.314 239 V C 0.776 176.889 176.094 0.032 0.000 1.084 239 V CA -0.493 61.823 62.300 0.028 0.000 0.963 239 V CB 1.806 33.645 31.823 0.028 0.000 1.025 239 V HN -0.043 nan 8.190 nan 0.000 0.432 240 A N 1.653 124.489 122.820 0.027 0.000 1.935 240 A HA 0.198 4.520 4.320 0.003 0.000 0.214 240 A C 1.312 178.917 177.584 0.036 0.000 1.178 240 A CA 1.168 53.222 52.037 0.028 0.000 0.640 240 A CB -0.751 18.261 19.000 0.020 0.000 0.825 240 A HN 0.999 nan 8.150 nan 0.000 0.447 241 T N 3.189 117.767 114.554 0.041 0.000 2.908 241 T HA 0.300 4.652 4.350 0.003 0.000 0.301 241 T C -2.458 172.278 174.700 0.061 0.000 1.019 241 T CA -0.385 61.745 62.100 0.050 0.000 1.152 241 T CB 0.350 69.255 68.868 0.061 0.000 0.966 241 T HN 0.146 nan 8.240 nan 0.000 0.540 242 P HA 0.162 nan 4.420 nan 0.000 0.268 242 P C -0.560 176.828 177.300 0.147 0.000 1.205 242 P CA -0.269 62.898 63.100 0.112 0.000 0.771 242 P CB 0.352 32.146 31.700 0.158 0.000 0.858 243 I N 3.964 124.629 120.570 0.159 0.000 2.355 243 I HA 0.276 4.448 4.170 0.003 0.000 0.288 243 I C -0.176 176.069 176.117 0.214 0.000 0.999 243 I CA -0.859 60.536 61.300 0.159 0.000 1.163 243 I CB 0.206 38.261 38.000 0.092 0.000 1.316 243 I HN 0.300 nan 8.210 nan 0.000 0.454 244 Y N 3.752 124.016 120.300 -0.061 0.000 2.419 244 Y HA 0.684 5.235 4.550 0.002 0.000 0.328 244 Y C 0.574 176.461 175.900 -0.021 0.000 1.162 244 Y CA -1.090 56.970 58.100 -0.066 0.000 1.174 244 Y CB 1.838 40.219 38.460 -0.132 0.000 1.228 244 Y HN 0.618 nan 8.280 nan 0.000 0.473 245 A N 1.695 124.579 122.820 0.106 0.000 2.330 245 A HA 0.540 4.861 4.320 0.003 0.000 0.327 245 A C -0.151 177.530 177.584 0.162 0.000 1.155 245 A CA -0.254 51.842 52.037 0.098 0.000 0.803 245 A CB 1.025 20.048 19.000 0.040 0.000 1.208 245 A HN 0.764 nan 8.150 nan 0.000 0.477 246 D N 0.674 121.175 120.400 0.168 0.000 3.106 246 D HA 0.025 4.667 4.640 0.003 0.000 0.216 246 D C 1.241 177.661 176.300 0.201 0.000 1.540 246 D CA 0.522 54.656 54.000 0.224 0.000 1.389 246 D CB -0.135 40.816 40.800 0.250 0.000 1.080 246 D HN 0.424 nan 8.370 nan 0.000 0.270 247 E N 0.385 120.692 120.200 0.178 0.000 2.130 247 E HA -0.080 4.272 4.350 0.003 0.000 0.196 247 E C 2.102 178.727 176.600 0.041 0.000 0.998 247 E CA 1.399 57.838 56.400 0.065 0.000 0.806 247 E CB -0.137 29.616 29.700 0.089 0.000 0.738 247 E HN 0.102 nan 8.360 nan 0.000 0.459 248 S N -0.163 115.570 115.700 0.055 0.000 2.402 248 S HA -0.002 4.469 4.470 0.003 0.000 0.229 248 S C 1.104 175.730 174.600 0.043 0.000 1.021 248 S CA 0.736 58.957 58.200 0.034 0.000 0.974 248 S CB 0.098 63.306 63.200 0.013 0.000 0.800 248 S HN 0.322 nan 8.310 nan 0.000 0.484 249 A N 1.444 124.326 122.820 0.103 0.000 3.016 249 A HA 0.425 4.746 4.320 0.003 0.000 0.303 249 A C 0.905 178.682 177.584 0.323 0.000 1.507 249 A CA -0.510 51.618 52.037 0.152 0.000 1.196 249 A CB 0.054 19.195 19.000 0.234 0.000 1.169 249 A HN 0.442 nan 8.150 nan 0.000 0.544 250 Q N 0.728 120.628 119.800 0.166 0.000 2.525 250 Q HA 0.101 4.442 4.340 0.003 0.000 0.203 250 Q C 0.076 176.184 176.000 0.180 0.000 0.947 250 Q CA 0.287 56.202 55.803 0.187 0.000 0.881 250 Q CB 0.226 28.983 28.738 0.032 0.000 1.049 250 Q HN 0.643 nan 8.270 nan 0.000 0.600 251 E N 0.758 120.914 120.200 -0.072 0.000 2.250 251 E HA 0.117 4.468 4.350 0.003 0.000 0.265 251 E C 1.274 177.712 176.600 -0.270 0.000 1.033 251 E CA -0.241 56.045 56.400 -0.190 0.000 0.888 251 E CB 1.078 30.463 29.700 -0.526 0.000 1.151 251 E HN 0.312 nan 8.360 nan 0.000 0.412 252 L N 1.095 122.232 121.223 -0.144 0.000 2.042 252 L HA -0.248 4.094 4.340 0.003 0.000 0.210 252 L C 2.340 179.126 176.870 -0.139 0.000 1.076 252 L CA 1.428 56.188 54.840 -0.133 0.000 0.749 252 L CB -0.768 41.284 42.059 -0.011 0.000 0.893 252 L HN 0.571 nan 8.230 nan 0.000 0.432 253 H N -1.401 117.639 119.070 -0.050 0.000 2.457 253 H HA -0.093 4.464 4.556 0.002 0.000 0.294 253 H C 1.215 176.512 175.328 -0.051 0.000 1.064 253 H CA 1.048 57.068 56.048 -0.046 0.000 1.330 253 H CB -0.471 29.278 29.762 -0.022 0.000 1.395 253 H HN 0.378 nan 8.280 nan 0.000 0.541 254 D N 1.164 121.350 120.400 -0.356 0.000 2.097 254 D HA -0.074 4.568 4.640 0.003 0.000 0.197 254 D C 2.352 178.553 176.300 -0.165 0.000 0.984 254 D CA 0.523 54.406 54.000 -0.196 0.000 0.826 254 D CB -0.056 40.625 40.800 -0.197 0.000 0.973 254 D HN 0.248 nan 8.370 nan 0.000 0.460 255 L N 0.552 121.622 121.223 -0.254 0.000 2.083 255 L HA -0.134 4.208 4.340 0.003 0.000 0.209 255 L C 2.314 179.062 176.870 -0.203 0.000 1.083 255 L CA 0.804 55.463 54.840 -0.302 0.000 0.752 255 L CB -0.730 41.024 42.059 -0.508 0.000 0.899 255 L HN 0.065 nan 8.230 nan 0.000 0.433 256 L N -0.421 120.715 121.223 -0.145 0.000 2.017 256 L HA -0.114 4.228 4.340 0.003 0.000 0.208 256 L C 2.515 179.346 176.870 -0.063 0.000 1.073 256 L CA 2.010 56.795 54.840 -0.091 0.000 0.745 256 L CB -0.945 41.088 42.059 -0.043 0.000 0.894 256 L HN 0.174 nan 8.230 nan 0.000 0.432 257 A N -0.285 122.511 122.820 -0.040 0.000 1.902 257 A HA -0.182 4.140 4.320 0.003 0.000 0.217 257 A C 2.286 179.848 177.584 -0.036 0.000 1.181 257 A CA 2.095 54.122 52.037 -0.018 0.000 0.623 257 A CB -0.875 18.134 19.000 0.015 0.000 0.818 257 A HN 0.529 nan 8.150 nan 0.000 0.443 258 I N -0.179 120.353 120.570 -0.065 0.000 2.179 258 I HA -0.250 3.922 4.170 0.003 0.000 0.242 258 I C 2.486 178.557 176.117 -0.077 0.000 1.088 258 I CA 1.787 63.044 61.300 -0.072 0.000 1.357 258 I CB -0.354 37.585 38.000 -0.102 0.000 1.051 258 I HN 0.601 nan 8.210 nan 0.000 0.409 259 I N -0.184 120.328 120.570 -0.097 0.000 2.315 259 I HA -0.201 3.970 4.170 0.003 0.000 0.248 259 I C 2.077 178.157 176.117 -0.061 0.000 1.117 259 I CA 1.745 62.992 61.300 -0.089 0.000 1.404 259 I CB -0.613 37.322 38.000 -0.109 0.000 1.071 259 I HN 0.104 nan 8.210 nan 0.000 0.419 260 N N 1.802 120.471 118.700 -0.052 0.000 2.166 260 N HA -0.147 4.594 4.740 0.003 0.000 0.186 260 N C 1.557 177.051 175.510 -0.026 0.000 1.019 260 N CA 1.549 54.578 53.050 -0.035 0.000 0.856 260 N CB -0.287 38.184 38.487 -0.027 0.000 0.993 260 N HN 0.566 nan 8.380 nan 0.000 0.426 261 K N -0.228 120.157 120.400 -0.024 0.000 2.404 261 K HA 0.165 4.487 4.320 0.003 0.000 0.194 261 K C 0.411 177.001 176.600 -0.017 0.000 1.023 261 K CA 0.204 56.482 56.287 -0.014 0.000 1.094 261 K CB 0.354 32.851 32.500 -0.005 0.000 0.841 261 K HN 0.149 nan 8.250 nan 0.000 0.523 262 G N 1.719 110.503 108.800 -0.028 0.000 2.350 262 G HA2 -0.293 3.668 3.960 0.003 0.000 0.298 262 G HA3 -0.293 3.668 3.960 0.003 0.000 0.298 262 G C 0.467 175.353 174.900 -0.023 0.000 1.037 262 G CA 0.326 45.408 45.100 -0.029 0.000 1.074 262 G HN 0.395 nan 8.290 nan 0.000 0.511 263 A N -1.081 121.721 122.820 -0.030 0.000 2.345 263 A HA 0.832 5.153 4.320 0.003 0.000 0.225 263 A C 1.208 178.774 177.584 -0.031 0.000 1.243 263 A CA 1.365 53.390 52.037 -0.020 0.000 0.875 263 A CB 0.288 19.278 19.000 -0.016 0.000 0.929 263 A HN 2.309 nan 8.150 nan 0.000 0.502 264 A N -0.990 121.794 122.820 -0.060 0.000 2.589 264 A HA 0.572 4.893 4.320 0.003 0.000 0.296 264 A C -0.699 176.793 177.584 -0.153 0.000 1.062 264 A CA -0.362 51.617 52.037 -0.098 0.000 0.686 264 A CB 0.689 19.615 19.000 -0.124 0.000 1.282 264 A HN 0.013 nan 8.150 nan 0.000 0.404 265 D N 0.419 120.691 120.400 -0.213 0.000 2.379 265 D HA 0.341 4.982 4.640 0.003 0.000 0.208 265 D C 0.705 176.609 176.300 -0.660 0.000 1.065 265 D CA 1.477 55.320 54.000 -0.262 0.000 0.848 265 D CB 1.234 41.987 40.800 -0.078 0.000 0.949 265 D HN 0.921 nan 8.370 nan 0.000 0.509 266 G N 0.112 108.271 108.800 -1.069 0.000 2.523 266 G HA2 0.549 4.511 3.960 0.003 0.000 0.291 266 G HA3 0.549 4.511 3.960 0.003 0.000 0.291 266 G C -1.852 172.564 174.900 -0.806 0.000 1.450 266 G CA -0.700 43.459 45.100 -1.569 0.000 0.790 266 G HN 0.005 nan 8.290 nan 0.000 0.496 267 L N 0.290 121.314 121.223 -0.333 0.000 2.371 267 L HA 0.745 5.087 4.340 0.003 0.000 0.262 267 L C -0.375 176.643 176.870 0.247 0.000 1.006 267 L CA -1.104 53.780 54.840 0.073 0.000 0.818 267 L CB 2.398 44.572 42.059 0.192 0.000 1.354 267 L HN 0.377 nan 8.230 nan 0.000 0.415 268 M N 3.231 123.008 119.600 0.295 0.000 2.535 268 M HA 0.623 5.105 4.480 0.003 0.000 0.314 268 M C -0.758 175.619 176.300 0.128 0.000 1.153 268 M CA -0.450 54.974 55.300 0.207 0.000 0.924 268 M CB 2.380 35.092 32.600 0.187 0.000 1.710 268 M HN 0.599 nan 8.290 nan 0.000 0.451 269 I N 1.041 121.559 120.570 -0.087 0.000 3.145 269 I HA 0.621 4.793 4.170 0.003 0.000 0.313 269 I C -1.331 174.676 176.117 -0.183 0.000 1.122 269 I CA -0.689 60.365 61.300 -0.410 0.000 0.987 269 I CB 2.727 40.111 38.000 -1.026 0.000 1.236 269 I HN 0.719 nan 8.210 nan 0.000 0.453 270 K N 2.070 122.355 120.400 -0.192 0.000 2.550 270 K HA 0.225 4.546 4.320 0.003 0.000 0.252 270 K C 0.309 176.876 176.600 -0.054 0.000 0.943 270 K CA -0.257 56.002 56.287 -0.047 0.000 0.806 270 K CB 2.091 34.631 32.500 0.066 0.000 1.289 270 K HN 0.769 nan 8.250 nan 0.000 0.435 271 T N -0.760 113.809 114.554 0.024 0.000 2.759 271 T HA -0.246 4.106 4.350 0.003 0.000 0.269 271 T C 1.450 176.246 174.700 0.161 0.000 1.042 271 T CA 1.398 63.574 62.100 0.128 0.000 1.140 271 T CB -0.072 68.977 68.868 0.302 0.000 0.864 271 T HN 0.516 nan 8.240 nan 0.000 0.455 272 Q N 0.953 120.862 119.800 0.182 0.000 2.167 272 Q HA 0.109 4.451 4.340 0.003 0.000 0.202 272 Q C 2.322 178.349 176.000 0.045 0.000 0.970 272 Q CA 1.269 57.141 55.803 0.114 0.000 0.855 272 Q CB -0.227 28.597 28.738 0.143 0.000 0.911 272 Q HN 0.676 nan 8.270 nan 0.000 0.438 273 K N 0.209 120.638 120.400 0.049 0.000 2.031 273 K HA -0.029 4.293 4.320 0.003 0.000 0.205 273 K C 1.989 178.580 176.600 -0.014 0.000 1.049 273 K CA 1.043 57.335 56.287 0.008 0.000 0.939 273 K CB -0.156 32.363 32.500 0.032 0.000 0.717 273 K HN 0.178 nan 8.250 nan 0.000 0.438 274 A N 0.196 122.977 122.820 -0.064 0.000 1.933 274 A HA 0.019 4.341 4.320 0.003 0.000 0.218 274 A C 1.671 179.268 177.584 0.020 0.000 1.175 274 A CA 1.838 53.853 52.037 -0.037 0.000 0.628 274 A CB -0.638 18.265 19.000 -0.162 0.000 0.814 274 A HN 0.652 nan 8.150 nan 0.000 0.444 275 G N -3.896 104.893 108.800 -0.018 0.000 2.205 275 G HA2 0.435 4.397 3.960 0.003 0.000 0.180 275 G HA3 0.435 4.397 3.960 0.003 0.000 0.180 275 G C 0.970 175.802 174.900 -0.114 0.000 1.004 275 G CA 0.343 45.414 45.100 -0.048 0.000 0.670 275 G HN 2.310 nan 8.290 nan 0.000 0.496 276 G N -1.577 107.165 108.800 -0.096 0.000 2.359 276 G HA2 0.336 4.297 3.960 0.003 0.000 0.303 276 G HA3 0.336 4.297 3.960 0.003 0.000 0.303 276 G C 0.572 175.511 174.900 0.064 0.000 1.293 276 G CA -0.133 44.889 45.100 -0.129 0.000 0.964 276 G HN 0.818 nan 8.290 nan 0.000 0.531 277 L N -0.188 121.086 121.223 0.085 0.000 2.072 277 L HA 0.061 4.403 4.340 0.003 0.000 0.205 277 L C 2.902 179.801 176.870 0.048 0.000 1.079 277 L CA 1.396 56.240 54.840 0.007 0.000 0.752 277 L CB -0.397 41.458 42.059 -0.341 0.000 0.906 277 L HN 0.516 nan 8.230 nan 0.000 0.436 278 L N -0.036 121.254 121.223 0.112 0.000 2.017 278 L HA -0.179 4.162 4.340 0.003 0.000 0.208 278 L C 2.557 179.492 176.870 0.109 0.000 1.073 278 L CA 1.855 56.780 54.840 0.142 0.000 0.745 278 L CB -0.636 41.516 42.059 0.155 0.000 0.894 278 L HN 0.044 nan 8.230 nan 0.000 0.432 279 K N -0.021 120.431 120.400 0.088 0.000 2.097 279 K HA -0.050 4.272 4.320 0.003 0.000 0.206 279 K C 2.090 178.779 176.600 0.148 0.000 1.049 279 K CA 1.354 57.702 56.287 0.101 0.000 0.933 279 K CB -0.719 31.823 32.500 0.070 0.000 0.717 279 K HN 0.500 nan 8.250 nan 0.000 0.442 280 A N 1.351 124.238 122.820 0.111 0.000 1.933 280 A HA -0.196 4.126 4.320 0.003 0.000 0.218 280 A C 2.146 179.844 177.584 0.189 0.000 1.175 280 A CA 1.322 53.422 52.037 0.106 0.000 0.628 280 A CB -0.372 18.648 19.000 0.033 0.000 0.814 280 A HN 0.383 nan 8.150 nan 0.000 0.444 281 Q N -0.745 119.148 119.800 0.157 0.000 2.119 281 Q HA -0.141 4.201 4.340 0.003 0.000 0.201 281 Q C 2.338 178.440 176.000 0.169 0.000 0.972 281 Q CA 1.420 57.320 55.803 0.161 0.000 0.847 281 Q CB -0.135 28.683 28.738 0.133 0.000 0.903 281 Q HN 0.637 nan 8.270 nan 0.000 0.433 282 R N -0.589 120.007 120.500 0.161 0.000 2.075 282 R HA -0.155 4.187 4.340 0.003 0.000 0.232 282 R C 1.849 178.249 176.300 0.167 0.000 1.126 282 R CA 1.359 57.537 56.100 0.131 0.000 0.963 282 R CB -0.350 30.015 30.300 0.109 0.000 0.858 282 R HN 0.353 nan 8.270 nan 0.000 0.435 283 W N 1.505 122.817 121.300 0.020 0.000 2.335 283 W HA -0.190 4.471 4.660 0.001 0.000 0.311 283 W C 1.566 178.089 176.519 0.008 0.000 1.213 283 W CA 1.370 58.722 57.345 0.012 0.000 1.274 283 W CB -0.163 29.316 29.460 0.032 0.000 1.148 283 W HN -0.018 nan 8.180 nan 0.000 0.498 284 L N -0.104 121.434 121.223 0.525 0.000 2.362 284 L HA -0.184 4.158 4.340 0.003 0.000 0.219 284 L C 2.273 179.190 176.870 0.077 0.000 1.134 284 L CA 1.336 56.417 54.840 0.401 0.000 0.807 284 L CB -0.941 41.356 42.059 0.398 0.000 0.927 284 L HN -0.049 nan 8.230 nan 0.000 0.447 285 T N -0.180 114.395 114.554 0.035 0.000 2.857 285 T HA -0.106 4.246 4.350 0.003 0.000 0.266 285 T C 1.840 176.427 174.700 -0.187 0.000 1.048 285 T CA 0.958 63.015 62.100 -0.072 0.000 1.139 285 T CB -0.041 68.813 68.868 -0.023 0.000 0.874 285 T HN 0.058 nan 8.240 nan 0.000 0.455 286 L N 1.148 122.255 121.223 -0.193 0.000 2.093 286 L HA 0.126 4.468 4.340 0.003 0.000 0.208 286 L C 2.753 179.407 176.870 -0.360 0.000 1.085 286 L CA 1.303 55.977 54.840 -0.276 0.000 0.755 286 L CB -1.067 40.797 42.059 -0.326 0.000 0.904 286 L HN 0.207 nan 8.230 nan 0.000 0.435 287 A N -0.473 122.121 122.820 -0.378 0.000 1.902 287 A HA -0.263 4.059 4.320 0.003 0.000 0.217 287 A C 2.509 179.700 177.584 -0.654 0.000 1.181 287 A CA 1.895 53.722 52.037 -0.348 0.000 0.623 287 A CB -0.588 18.412 19.000 -0.000 0.000 0.818 287 A HN 0.395 nan 8.150 nan 0.000 0.443 288 R N -0.701 119.170 120.500 -1.047 0.000 2.083 288 R HA -0.158 4.183 4.340 0.003 0.000 0.237 288 R C 2.034 177.827 176.300 -0.846 0.000 1.137 288 R CA 1.886 57.014 56.100 -1.619 0.000 0.951 288 R CB -0.495 29.227 30.300 -0.963 0.000 0.851 288 R HN 0.417 nan 8.270 nan 0.000 0.434 289 L N 0.771 121.706 121.223 -0.481 0.000 2.131 289 L HA -0.031 4.311 4.340 0.003 0.000 0.210 289 L C 2.059 178.786 176.870 -0.238 0.000 1.092 289 L CA 2.104 56.771 54.840 -0.287 0.000 0.759 289 L CB -0.518 41.415 42.059 -0.210 0.000 0.903 289 L HN 0.302 nan 8.230 nan 0.000 0.435 290 A N -0.826 121.834 122.820 -0.265 0.000 2.169 290 A HA -0.004 4.317 4.320 0.003 0.000 0.212 290 A C 1.191 178.716 177.584 -0.098 0.000 1.153 290 A CA 0.666 52.600 52.037 -0.173 0.000 0.756 290 A CB -0.659 18.229 19.000 -0.187 0.000 0.813 290 A HN 0.671 nan 8.150 nan 0.000 0.471 291 N N -1.295 117.335 118.700 -0.118 0.000 2.727 291 N HA -0.144 4.598 4.740 0.003 0.000 0.249 291 N C -0.780 174.908 175.510 0.297 0.000 1.048 291 N CA 0.775 53.924 53.050 0.165 0.000 0.714 291 N CB -1.841 36.727 38.487 0.135 0.000 0.959 291 N HN 0.484 nan 8.380 nan 0.000 0.544 292 L N 0.109 121.506 121.223 0.290 0.000 2.346 292 L HA 0.659 5.001 4.340 0.003 0.000 0.274 292 L C -1.799 175.146 176.870 0.124 0.000 1.007 292 L CA -1.969 52.940 54.840 0.114 0.000 0.818 292 L CB 1.859 43.874 42.059 -0.073 0.000 1.284 292 L HN -0.003 nan 8.230 nan 0.000 0.424 293 P HA 0.138 nan 4.420 nan 0.000 0.272 293 P C -1.095 175.846 177.300 -0.598 0.000 1.223 293 P CA -0.192 62.179 63.100 -1.216 0.000 0.784 293 P CB 1.619 32.705 31.700 -1.024 0.000 0.923 294 V N 3.695 123.255 119.914 -0.590 0.000 2.638 294 V HA 0.403 4.524 4.120 0.003 0.000 0.306 294 V C 0.233 176.385 176.094 0.097 0.000 1.052 294 V CA -0.522 61.807 62.300 0.049 0.000 0.885 294 V CB 1.824 33.890 31.823 0.405 0.000 0.999 294 V HN 0.394 nan 8.190 nan 0.000 0.424 295 I N 3.942 124.582 120.570 0.117 0.000 2.389 295 I HA 0.388 4.560 4.170 0.003 0.000 0.288 295 I C -0.173 176.023 176.117 0.131 0.000 0.999 295 I CA -0.298 61.089 61.300 0.145 0.000 1.129 295 I CB 1.628 39.691 38.000 0.105 0.000 1.288 295 I HN 0.657 nan 8.210 nan 0.000 0.444 296 C N 6.182 125.560 119.300 0.129 0.000 2.369 296 C HA 0.770 5.231 4.460 0.003 0.000 0.358 296 C C 1.036 176.087 174.990 0.102 0.000 1.274 296 C CA -0.021 59.039 59.018 0.069 0.000 1.935 296 C CB -0.504 27.263 27.740 0.045 0.000 2.431 296 C HN 0.970 nan 8.230 nan 0.000 0.545 297 G N 3.225 112.066 108.800 0.069 0.000 2.782 297 G HA2 0.753 4.714 3.960 0.003 0.000 0.201 297 G HA3 0.753 4.714 3.960 0.003 0.000 0.201 297 G C -0.445 174.483 174.900 0.047 0.000 1.374 297 G CA 0.196 45.341 45.100 0.075 0.000 1.039 297 G HN 1.451 nan 8.290 nan 0.000 0.576 298 C N -2.944 116.371 119.300 0.026 0.000 3.311 298 C HA 0.717 5.179 4.460 0.003 0.000 0.325 298 C C -0.397 174.586 174.990 -0.012 0.000 1.352 298 C CA -1.059 57.974 59.018 0.026 0.000 1.308 298 C CB 1.146 28.919 27.740 0.055 0.000 1.619 298 C HN 0.480 nan 8.230 nan 0.000 0.469 299 M N 2.676 122.281 119.600 0.009 0.000 3.266 299 M HA 0.245 4.727 4.480 0.003 0.000 0.260 299 M C 0.227 176.532 176.300 0.008 0.000 1.319 299 M CA -0.351 54.941 55.300 -0.012 0.000 1.412 299 M CB 0.124 32.742 32.600 0.030 0.000 1.113 299 M HN 0.706 nan 8.290 nan 0.000 0.588 300 V N 2.348 122.270 119.914 0.013 0.000 3.393 300 V HA -0.133 3.988 4.120 0.003 0.000 0.277 300 V C 1.059 177.166 176.094 0.023 0.000 1.257 300 V CA 1.156 63.481 62.300 0.041 0.000 1.316 300 V CB -1.555 30.280 31.823 0.019 0.000 0.755 300 V HN 0.955 nan 8.190 nan 0.000 0.370 301 G N 3.332 112.148 108.800 0.026 0.000 2.663 301 G HA2 0.683 4.645 3.960 0.003 0.000 0.299 301 G HA3 0.683 4.645 3.960 0.003 0.000 0.299 301 G C -0.247 174.668 174.900 0.026 0.000 1.372 301 G CA -0.061 45.052 45.100 0.022 0.000 0.781 301 G HN 1.048 nan 8.290 nan 0.000 0.491 302 S N -1.133 114.592 115.700 0.042 0.000 2.650 302 S HA 0.388 4.859 4.470 0.003 0.000 0.251 302 S C 1.904 176.562 174.600 0.096 0.000 1.325 302 S CA 0.866 59.112 58.200 0.077 0.000 0.967 302 S CB 0.418 63.665 63.200 0.079 0.000 1.000 302 S HN 1.703 nan 8.310 nan 0.000 0.584 303 G N -0.438 108.434 108.800 0.121 0.000 2.443 303 G HA2 -0.085 3.876 3.960 0.003 0.000 0.219 303 G HA3 -0.085 3.876 3.960 0.003 0.000 0.219 303 G C 1.221 176.173 174.900 0.086 0.000 1.131 303 G CA 0.756 45.936 45.100 0.133 0.000 0.775 303 G HN 0.600 nan 8.290 nan 0.000 0.547 304 L N 0.513 121.774 121.223 0.064 0.000 2.109 304 L HA 0.086 4.428 4.340 0.003 0.000 0.207 304 L C 2.492 179.364 176.870 0.003 0.000 1.086 304 L CA 1.881 56.744 54.840 0.038 0.000 0.760 304 L CB -0.301 41.785 42.059 0.045 0.000 0.910 304 L HN 0.214 nan 8.230 nan 0.000 0.437 305 E N 0.082 120.293 120.200 0.019 0.000 2.110 305 E HA -0.188 4.164 4.350 0.003 0.000 0.193 305 E C 1.902 178.471 176.600 -0.052 0.000 0.988 305 E CA 1.271 57.667 56.400 -0.007 0.000 0.804 305 E CB 0.022 29.743 29.700 0.035 0.000 0.745 305 E HN 0.564 nan 8.360 nan 0.000 0.458 306 A N 0.145 122.973 122.820 0.013 0.000 2.119 306 A HA 0.008 4.330 4.320 0.003 0.000 0.216 306 A C 2.361 179.928 177.584 -0.030 0.000 1.152 306 A CA 0.990 53.047 52.037 0.033 0.000 0.708 306 A CB -0.162 18.947 19.000 0.182 0.000 0.805 306 A HN 0.225 nan 8.150 nan 0.000 0.460 307 S N 0.883 116.557 115.700 -0.043 0.000 2.348 307 S HA -0.088 4.383 4.470 0.003 0.000 0.221 307 S C -0.313 174.292 174.600 0.007 0.000 1.033 307 S CA 1.733 59.925 58.200 -0.013 0.000 1.010 307 S CB -1.160 62.070 63.200 0.051 0.000 0.891 307 S HN 0.441 nan 8.310 nan 0.000 0.442 308 P HA -0.092 nan 4.420 nan 0.000 0.215 308 P C 1.495 178.711 177.300 -0.141 0.000 1.157 308 P CA 1.627 64.550 63.100 -0.294 0.000 0.874 308 P CB -0.138 30.935 31.700 -1.045 0.000 0.790 309 A N -0.273 122.445 122.820 -0.171 0.000 1.933 309 A HA -0.118 4.204 4.320 0.003 0.000 0.218 309 A C 2.315 179.877 177.584 -0.037 0.000 1.175 309 A CA 2.073 54.067 52.037 -0.071 0.000 0.628 309 A CB -1.628 17.341 19.000 -0.052 0.000 0.814 309 A HN 0.188 nan 8.150 nan 0.000 0.444 310 A N -0.898 121.879 122.820 -0.071 0.000 1.883 310 A HA -0.232 4.090 4.320 0.003 0.000 0.217 310 A C 2.085 179.599 177.584 -0.117 0.000 1.186 310 A CA 1.695 53.653 52.037 -0.133 0.000 0.624 310 A CB -0.977 17.889 19.000 -0.224 0.000 0.822 310 A HN 0.675 nan 8.150 nan 0.000 0.444 311 H N -1.292 117.785 119.070 0.010 0.000 2.353 311 H HA -0.098 4.459 4.556 0.003 0.000 0.300 311 H C 2.145 177.514 175.328 0.069 0.000 1.090 311 H CA 1.811 57.914 56.048 0.091 0.000 1.327 311 H CB -0.394 29.414 29.762 0.076 0.000 1.383 311 H HN 0.433 nan 8.280 nan 0.000 0.508 312 L N 1.101 122.407 121.223 0.138 0.000 2.017 312 L HA -0.129 4.212 4.340 0.003 0.000 0.208 312 L C 2.306 179.220 176.870 0.072 0.000 1.073 312 L CA 1.302 56.197 54.840 0.093 0.000 0.745 312 L CB -0.766 41.325 42.059 0.054 0.000 0.894 312 L HN 0.115 nan 8.230 nan 0.000 0.432 313 L N -0.612 120.633 121.223 0.038 0.000 2.265 313 L HA -0.129 4.213 4.340 0.003 0.000 0.215 313 L C 2.460 179.321 176.870 -0.015 0.000 1.117 313 L CA 0.945 55.797 54.840 0.020 0.000 0.782 313 L CB -0.920 41.142 42.059 0.005 0.000 0.914 313 L HN 0.395 nan 8.230 nan 0.000 0.441 314 A N -0.548 122.253 122.820 -0.032 0.000 2.081 314 A HA 0.267 4.589 4.320 0.003 0.000 0.214 314 A C 2.361 179.911 177.584 -0.057 0.000 1.158 314 A CA 1.047 53.031 52.037 -0.088 0.000 0.724 314 A CB -0.144 18.755 19.000 -0.167 0.000 0.826 314 A HN 0.332 nan 8.150 nan 0.000 0.463 315 A N -0.243 122.594 122.820 0.028 0.000 1.920 315 A HA 0.118 4.440 4.320 0.003 0.000 0.209 315 A C 1.156 178.783 177.584 0.073 0.000 1.229 315 A CA 0.173 52.251 52.037 0.068 0.000 0.671 315 A CB -0.391 18.704 19.000 0.158 0.000 0.886 315 A HN 0.438 nan 8.150 nan 0.000 0.461 316 N N 1.044 119.800 118.700 0.093 0.000 2.434 316 N HA -0.076 4.666 4.740 0.003 0.000 0.268 316 N C 0.120 175.694 175.510 0.106 0.000 1.256 316 N CA 0.494 53.618 53.050 0.123 0.000 0.914 316 N CB 0.798 39.382 38.487 0.161 0.000 1.088 316 N HN 0.346 nan 8.380 nan 0.000 0.478 317 D N 4.479 124.949 120.400 0.116 0.000 2.123 317 D HA -0.189 4.452 4.640 0.003 0.000 0.196 317 D C 1.587 177.942 176.300 0.091 0.000 0.992 317 D CA 1.307 55.358 54.000 0.084 0.000 0.833 317 D CB -0.030 40.834 40.800 0.107 0.000 0.954 317 D HN 0.690 nan 8.370 nan 0.000 0.455 318 W N 0.677 121.998 121.300 0.035 0.000 2.378 318 W HA -0.122 4.540 4.660 0.002 0.000 0.313 318 W C 2.061 178.622 176.519 0.071 0.000 1.197 318 W CA 0.618 58.003 57.345 0.067 0.000 1.304 318 W CB -0.570 28.980 29.460 0.151 0.000 1.148 318 W HN 0.029 nan 8.180 nan 0.000 0.494 319 I N 1.451 122.126 120.570 0.175 0.000 2.676 319 I HA -0.180 3.992 4.170 0.003 0.000 0.259 319 I C 2.276 178.350 176.117 -0.072 0.000 1.194 319 I CA 1.253 62.647 61.300 0.157 0.000 1.473 319 I CB -0.414 37.736 38.000 0.249 0.000 1.096 319 I HN -0.056 nan 8.210 nan 0.000 0.443 320 A N -0.274 122.462 122.820 -0.141 0.000 2.248 320 A HA -0.159 4.163 4.320 0.003 0.000 0.210 320 A C 1.955 179.326 177.584 -0.356 0.000 1.174 320 A CA 0.909 52.836 52.037 -0.183 0.000 0.750 320 A CB -0.451 18.472 19.000 -0.128 0.000 0.780 320 A HN 0.600 nan 8.150 nan 0.000 0.478 321 Q N -1.541 117.830 119.800 -0.715 0.000 2.408 321 Q HA 0.203 4.545 4.340 0.003 0.000 0.205 321 Q C -0.862 174.510 176.000 -1.047 0.000 0.919 321 Q CA 0.206 55.375 55.803 -1.056 0.000 0.932 321 Q CB 0.374 28.076 28.738 -1.726 0.000 1.058 321 Q HN 0.692 nan 8.270 nan 0.000 0.517 322 F N 0.590 120.455 119.950 -0.141 0.000 2.577 322 F HA 0.453 4.982 4.527 0.003 0.000 0.318 322 F C -2.277 173.517 175.800 -0.011 0.000 1.065 322 F CA -3.446 54.511 58.000 -0.071 0.000 0.929 322 F CB 0.597 39.566 39.000 -0.052 0.000 1.237 322 F HN -0.226 nan 8.300 nan 0.000 0.468 323 P HA 0.116 nan 4.420 nan 0.000 0.271 323 P C -1.080 176.435 177.300 0.358 0.000 1.218 323 P CA -0.143 63.092 63.100 0.225 0.000 0.780 323 P CB 1.143 33.048 31.700 0.342 0.000 0.901 324 Q N 1.053 121.018 119.800 0.276 0.000 2.385 324 Q HA 0.339 4.681 4.340 0.003 0.000 0.262 324 Q C 0.086 176.275 176.000 0.316 0.000 1.050 324 Q CA -0.480 55.493 55.803 0.284 0.000 0.903 324 Q CB 1.462 30.294 28.738 0.156 0.000 1.325 324 Q HN 0.531 nan 8.270 nan 0.000 0.485 325 E N 1.186 121.557 120.200 0.284 0.000 3.729 325 E HA 0.080 4.431 4.350 0.003 0.000 0.195 325 E C -0.952 175.751 176.600 0.171 0.000 1.005 325 E CA -0.132 56.418 56.400 0.251 0.000 1.356 325 E CB 0.117 30.049 29.700 0.387 0.000 1.138 325 E HN 0.499 nan 8.360 nan 0.000 0.450 326 N N 0.515 119.310 118.700 0.157 0.000 2.767 326 N HA 0.294 5.036 4.740 0.003 0.000 0.238 326 N C -0.607 175.037 175.510 0.223 0.000 1.083 326 N CA 0.058 53.194 53.050 0.143 0.000 0.964 326 N CB 0.858 39.408 38.487 0.105 0.000 1.252 326 N HN 0.134 nan 8.380 nan 0.000 0.512 327 A N 1.913 124.780 122.820 0.078 0.000 2.663 327 A HA 0.416 4.738 4.320 0.003 0.000 0.273 327 A C 1.472 178.770 177.584 -0.477 0.000 0.932 327 A CA -0.201 51.745 52.037 -0.152 0.000 1.055 327 A CB -0.312 18.512 19.000 -0.294 0.000 1.206 327 A HN 0.586 nan 8.150 nan 0.000 0.485 328 G N 1.714 110.418 108.800 -0.160 0.000 2.513 328 G HA2 -0.205 3.756 3.960 0.003 0.000 0.219 328 G HA3 -0.205 3.756 3.960 0.003 0.000 0.219 328 G C -0.285 174.506 174.900 -0.182 0.000 1.160 328 G CA 1.733 46.779 45.100 -0.092 0.000 0.767 328 G HN 0.477 nan 8.290 nan 0.000 0.571 329 P HA -0.065 nan 4.420 nan 0.000 0.216 329 P C 1.956 179.140 177.300 -0.193 0.000 1.150 329 P CA 0.763 63.799 63.100 -0.107 0.000 0.843 329 P CB -0.128 31.537 31.700 -0.057 0.000 0.787 330 L N -2.320 118.586 121.223 -0.528 0.000 2.217 330 L HA -0.156 4.186 4.340 0.003 0.000 0.211 330 L C 2.300 179.010 176.870 -0.265 0.000 1.107 330 L CA 1.395 55.970 54.840 -0.441 0.000 0.783 330 L CB -0.934 40.757 42.059 -0.613 0.000 0.919 330 L HN 0.193 nan 8.230 nan 0.000 0.442 331 H N -0.490 118.470 119.070 -0.183 0.000 2.355 331 H HA -0.005 4.553 4.556 0.003 0.000 0.303 331 H C 2.403 177.643 175.328 -0.147 0.000 1.061 331 H CA 0.840 56.798 56.048 -0.151 0.000 1.368 331 H CB 0.293 29.972 29.762 -0.138 0.000 1.412 331 H HN 0.159 nan 8.280 nan 0.000 0.523 332 I N 0.568 121.097 120.570 -0.069 0.000 2.286 332 I HA -0.255 3.917 4.170 0.003 0.000 0.248 332 I C 1.441 177.357 176.117 -0.335 0.000 1.115 332 I CA 1.265 62.427 61.300 -0.229 0.000 1.392 332 I CB -0.146 37.635 38.000 -0.366 0.000 1.065 332 I HN 0.472 nan 8.210 nan 0.000 0.418 333 H N -0.012 119.028 119.070 -0.050 0.000 2.529 333 H HA 0.041 4.599 4.556 0.003 0.000 0.277 333 H C 0.014 175.314 175.328 -0.045 0.000 1.004 333 H CA 0.235 56.256 56.048 -0.045 0.000 1.167 333 H CB -0.222 29.508 29.762 -0.055 0.000 1.445 333 H HN 0.243 nan 8.280 nan 0.000 0.554 334 D N 1.060 121.470 120.400 0.017 0.000 2.697 334 D HA -0.180 4.462 4.640 0.003 0.000 0.235 334 D C -0.280 176.020 176.300 0.000 0.000 1.167 334 D CA 0.701 54.702 54.000 0.000 0.000 0.656 334 D CB -1.335 39.463 40.800 -0.004 0.000 1.025 334 D HN 0.521 nan 8.370 nan 0.000 0.419 335 C N -2.112 117.178 119.300 -0.016 0.000 3.285 335 C HA 0.734 5.196 4.460 0.003 0.000 0.320 335 C C 1.412 176.378 174.990 -0.039 0.000 1.411 335 C CA -1.121 57.888 59.018 -0.016 0.000 1.429 335 C CB 1.062 28.802 27.740 0.001 0.000 1.812 335 C HN 0.205 nan 8.230 nan 0.000 0.454 336 L N 1.462 122.695 121.223 0.017 0.000 2.728 336 L HA 0.308 4.650 4.340 0.003 0.000 0.238 336 L C -0.008 176.982 176.870 0.199 0.000 1.143 336 L CA 0.366 55.270 54.840 0.107 0.000 0.937 336 L CB -0.751 41.411 42.059 0.172 0.000 1.225 336 L HN 0.957 nan 8.230 nan 0.000 0.507 337 N N -3.608 115.154 118.700 0.102 0.000 2.961 337 N HA 0.039 4.781 4.740 0.003 0.000 0.245 337 N C 0.222 175.787 175.510 0.093 0.000 1.404 337 N CA -0.202 52.934 53.050 0.144 0.000 0.880 337 N CB 0.688 39.247 38.487 0.120 0.000 1.461 337 N HN -0.137 nan 8.380 nan 0.000 0.510 338 S N -0.634 115.168 115.700 0.169 0.000 2.561 338 S HA -0.093 4.378 4.470 0.003 0.000 0.225 338 S C 1.364 175.990 174.600 0.042 0.000 0.977 338 S CA 0.412 58.686 58.200 0.122 0.000 0.926 338 S CB -0.556 62.797 63.200 0.256 0.000 0.769 338 S HN 0.754 nan 8.310 nan 0.000 0.533 339 R N 1.163 121.685 120.500 0.036 0.000 2.235 339 R HA 0.093 4.435 4.340 0.003 0.000 0.213 339 R C 0.010 176.303 176.300 -0.011 0.000 1.059 339 R CA 1.349 57.453 56.100 0.006 0.000 0.997 339 R CB -0.623 29.681 30.300 0.007 0.000 0.884 339 R HN 0.231 nan 8.270 nan 0.000 0.462 340 D N 0.796 121.189 120.400 -0.012 0.000 2.336 340 D HA 0.234 4.875 4.640 0.003 0.000 0.228 340 D C -0.346 175.911 176.300 -0.070 0.000 1.120 340 D CA 0.325 54.310 54.000 -0.026 0.000 0.839 340 D CB 0.276 41.071 40.800 -0.007 0.000 0.932 340 D HN 0.263 nan 8.370 nan 0.000 0.509 341 I N 0.931 121.430 120.570 -0.117 0.000 2.418 341 I HA 0.190 4.361 4.170 0.003 0.000 0.287 341 I C -0.070 175.929 176.117 -0.197 0.000 1.008 341 I CA -0.520 60.619 61.300 -0.268 0.000 1.104 341 I CB 1.928 39.683 38.000 -0.408 0.000 1.264 341 I HN -0.204 nan 8.210 nan 0.000 0.438 342 D N 2.767 123.063 120.400 -0.174 0.000 2.498 342 D HA -0.013 4.628 4.640 0.003 0.000 0.223 342 D C 0.470 176.729 176.300 -0.069 0.000 1.125 342 D CA 0.111 54.055 54.000 -0.093 0.000 0.835 342 D CB 0.254 41.025 40.800 -0.049 0.000 1.086 342 D HN 0.353 nan 8.370 nan 0.000 0.510 343 N N 0.510 119.162 118.700 -0.080 0.000 2.696 343 N HA 0.131 4.872 4.740 0.003 0.000 0.308 343 N C -1.408 174.162 175.510 0.100 0.000 1.915 343 N CA -0.175 52.884 53.050 0.015 0.000 0.906 343 N CB 0.639 39.157 38.487 0.052 0.000 1.284 343 N HN 0.036 nan 8.380 nan 0.000 0.488 344 D N 0.041 120.470 120.400 0.049 0.000 2.326 344 D HA 0.216 4.857 4.640 0.003 0.000 0.251 344 D C 1.968 178.325 176.300 0.095 0.000 1.023 344 D CA -0.689 53.405 54.000 0.156 0.000 0.966 344 D CB 1.507 42.383 40.800 0.127 0.000 1.156 344 D HN 0.298 nan 8.370 nan 0.000 0.494 345 I N -0.834 119.794 120.570 0.096 0.000 2.756 345 I HA 0.193 4.365 4.170 0.003 0.000 0.262 345 I C 0.575 176.725 176.117 0.055 0.000 1.225 345 I CA 0.153 61.492 61.300 0.065 0.000 1.472 345 I CB -0.240 37.796 38.000 0.059 0.000 1.094 345 I HN 0.135 nan 8.210 nan 0.000 0.454 346 A N 1.415 124.271 122.820 0.062 0.000 2.252 346 A HA 0.544 4.865 4.320 0.003 0.000 0.309 346 A C 0.927 178.532 177.584 0.035 0.000 1.285 346 A CA -0.569 51.498 52.037 0.050 0.000 0.900 346 A CB 0.596 19.633 19.000 0.061 0.000 1.157 346 A HN 0.418 nan 8.150 nan 0.000 0.536 347 L N 1.574 122.813 121.223 0.026 0.000 2.131 347 L HA -0.094 4.248 4.340 0.003 0.000 0.210 347 L C 0.744 177.621 176.870 0.011 0.000 1.092 347 L CA 0.943 55.792 54.840 0.015 0.000 0.759 347 L CB -0.255 41.812 42.059 0.014 0.000 0.903 347 L HN 0.890 nan 8.230 nan 0.000 0.435 348 N N -0.683 118.029 118.700 0.020 0.000 2.904 348 N HA 0.169 4.910 4.740 0.003 0.000 0.257 348 N C -0.751 174.780 175.510 0.035 0.000 1.363 348 N CA -0.378 52.683 53.050 0.019 0.000 0.856 348 N CB 0.323 38.819 38.487 0.016 0.000 1.166 348 N HN -0.234 nan 8.380 nan 0.000 0.499 349 V N 1.740 121.681 119.914 0.045 0.000 2.694 349 V HA 0.098 4.219 4.120 0.003 0.000 0.306 349 V C -1.641 174.508 176.094 0.091 0.000 1.054 349 V CA -0.620 61.735 62.300 0.091 0.000 1.161 349 V CB 0.001 31.890 31.823 0.109 0.000 0.916 349 V HN 0.424 nan 8.190 nan 0.000 0.490 350 P HA 0.070 nan 4.420 nan 0.000 0.268 350 P C -0.221 177.058 177.300 -0.036 0.000 1.208 350 P CA -0.217 62.866 63.100 -0.029 0.000 0.777 350 P CB 0.343 31.963 31.700 -0.133 0.000 0.875 351 R N 2.723 123.186 120.500 -0.062 0.000 2.370 351 R HA 0.200 4.542 4.340 0.003 0.000 0.309 351 R C -1.083 175.202 176.300 -0.025 0.000 1.059 351 R CA 0.199 56.298 56.100 -0.002 0.000 0.981 351 R CB -0.479 29.774 30.300 -0.077 0.000 0.972 351 R HN 0.302 nan 8.270 nan 0.000 0.437 352 F N 3.457 123.478 119.950 0.117 0.000 2.402 352 F HA 0.348 4.877 4.527 0.003 0.000 0.355 352 F C 0.007 175.872 175.800 0.107 0.000 1.123 352 F CA -0.367 57.708 58.000 0.125 0.000 1.021 352 F CB 1.683 40.741 39.000 0.097 0.000 1.160 352 F HN 0.535 nan 8.300 nan 0.000 0.451 353 E N 1.608 121.969 120.200 0.269 0.000 2.347 353 E HA 0.435 4.786 4.350 0.003 0.000 0.285 353 E C 0.311 176.989 176.600 0.131 0.000 0.925 353 E CA -0.222 56.281 56.400 0.172 0.000 0.779 353 E CB 1.828 31.609 29.700 0.135 0.000 1.233 353 E HN 0.773 nan 8.360 nan 0.000 0.414 354 G N 2.493 111.299 108.800 0.010 0.000 2.203 354 G HA2 -0.266 3.695 3.960 0.003 0.000 0.263 354 G HA3 -0.266 3.695 3.960 0.003 0.000 0.263 354 G C 0.887 175.637 174.900 -0.250 0.000 1.012 354 G CA 0.828 45.906 45.100 -0.038 0.000 0.749 354 G HN 1.594 nan 8.290 nan 0.000 0.512 355 G N -2.866 105.535 108.800 -0.666 0.000 2.141 355 G HA2 -0.191 3.770 3.960 0.003 0.000 0.242 355 G HA3 -0.191 3.770 3.960 0.003 0.000 0.242 355 G C 0.122 174.565 174.900 -0.762 0.000 0.982 355 G CA 0.748 45.030 45.100 -1.364 0.000 0.662 355 G HN 1.322 nan 8.290 nan 0.000 0.527 356 Y N -1.463 118.676 120.300 -0.268 0.000 2.524 356 Y HA 0.749 5.300 4.550 0.003 0.000 0.344 356 Y C 0.094 175.847 175.900 -0.245 0.000 1.012 356 Y CA -1.269 56.691 58.100 -0.233 0.000 1.068 356 Y CB 1.935 40.196 38.460 -0.331 0.000 1.249 356 Y HN 0.257 nan 8.280 nan 0.000 0.468 357 L N 2.627 123.722 121.223 -0.214 0.000 2.346 357 L HA 0.587 4.928 4.340 0.003 0.000 0.276 357 L C -2.042 174.561 176.870 -0.445 0.000 1.006 357 L CA -1.096 53.528 54.840 -0.359 0.000 0.817 357 L CB 0.760 42.593 42.059 -0.375 0.000 1.272 357 L HN 0.502 nan 8.230 nan 0.000 0.421 358 Y N 5.404 125.542 120.300 -0.270 0.000 2.350 358 Y HA 0.596 5.147 4.550 0.003 0.000 0.338 358 Y C -2.146 173.612 175.900 -0.237 0.000 0.961 358 Y CA -2.040 55.937 58.100 -0.205 0.000 1.100 358 Y CB 1.568 39.934 38.460 -0.157 0.000 1.179 358 Y HN 0.525 nan 8.280 nan 0.000 0.454 359 P HA 0.093 nan 4.420 nan 0.000 0.278 359 P C -0.801 176.464 177.300 -0.059 0.000 1.238 359 P CA -0.268 62.716 63.100 -0.193 0.000 0.794 359 P CB 1.203 32.737 31.700 -0.277 0.000 0.955 360 N N 0.847 119.506 118.700 -0.068 0.000 2.371 360 N HA 0.025 4.767 4.740 0.003 0.000 0.243 360 N C 0.466 176.077 175.510 0.169 0.000 1.287 360 N CA -0.215 52.861 53.050 0.045 0.000 0.911 360 N CB 0.420 38.937 38.487 0.050 0.000 1.142 360 N HN 0.443 nan 8.380 nan 0.000 0.451 361 D N -0.349 120.141 120.400 0.149 0.000 2.469 361 D HA 0.097 4.739 4.640 0.003 0.000 0.215 361 D C 0.799 177.149 176.300 0.082 0.000 1.154 361 D CA -0.040 54.069 54.000 0.181 0.000 0.832 361 D CB 0.380 41.283 40.800 0.172 0.000 1.008 361 D HN 0.518 nan 8.370 nan 0.000 0.506 362 G N 1.871 110.710 108.800 0.065 0.000 2.651 362 G HA2 0.295 4.257 3.960 0.003 0.000 0.260 362 G HA3 0.295 4.257 3.960 0.003 0.000 0.260 362 G C -2.535 172.362 174.900 -0.005 0.000 1.216 362 G CA -0.726 44.391 45.100 0.028 0.000 0.913 362 G HN -0.119 nan 8.290 nan 0.000 0.535 363 P HA 0.267 nan 4.420 nan 0.000 0.269 363 P C 1.023 178.279 177.300 -0.073 0.000 1.209 363 P CA 1.303 64.372 63.100 -0.051 0.000 0.776 363 P CB 0.687 32.368 31.700 -0.031 0.000 0.876 364 G N 1.471 110.197 108.800 -0.123 0.000 2.566 364 G HA2 -0.322 3.639 3.960 0.003 0.000 0.280 364 G HA3 -0.322 3.639 3.960 0.003 0.000 0.280 364 G C 0.812 175.596 174.900 -0.194 0.000 1.225 364 G CA 0.166 45.177 45.100 -0.148 0.000 0.966 364 G HN 0.495 nan 8.290 nan 0.000 0.560 365 L N 2.152 123.306 121.223 -0.116 0.000 2.549 365 L HA 0.255 4.596 4.340 0.003 0.000 0.229 365 L C 2.384 179.353 176.870 0.166 0.000 1.158 365 L CA 1.151 55.977 54.840 -0.024 0.000 0.842 365 L CB -0.753 41.312 42.059 0.011 0.000 0.952 365 L HN 2.040 nan 8.230 nan 0.000 0.452 366 G N 0.798 109.642 108.800 0.074 0.000 2.221 366 G HA2 -0.251 3.711 3.960 0.003 0.000 0.265 366 G HA3 -0.251 3.711 3.960 0.003 0.000 0.265 366 G C -0.001 174.938 174.900 0.064 0.000 1.041 366 G CA -0.093 45.057 45.100 0.083 0.000 0.807 366 G HN 0.184 nan 8.290 nan 0.000 0.502 367 I N 0.165 120.762 120.570 0.046 0.000 2.465 367 I HA 0.418 4.589 4.170 0.003 0.000 0.291 367 I C -0.189 175.942 176.117 0.024 0.000 1.014 367 I CA -1.003 60.319 61.300 0.038 0.000 1.093 367 I CB 1.818 39.844 38.000 0.042 0.000 1.267 367 I HN 0.065 nan 8.210 nan 0.000 0.431 368 E N 6.421 126.635 120.200 0.023 0.000 2.158 368 E HA 0.463 4.814 4.350 0.003 0.000 0.271 368 E C -0.726 175.887 176.600 0.022 0.000 0.911 368 E CA -0.746 55.664 56.400 0.018 0.000 0.767 368 E CB 2.767 32.476 29.700 0.015 0.000 1.120 368 E HN 0.427 nan 8.360 nan 0.000 0.405 369 L N 2.695 123.930 121.223 0.020 0.000 2.371 369 L HA 0.170 4.512 4.340 0.003 0.000 0.272 369 L C 0.789 177.674 176.870 0.025 0.000 1.124 369 L CA -0.525 54.331 54.840 0.026 0.000 0.816 369 L CB 0.520 42.594 42.059 0.026 0.000 1.129 369 L HN 0.341 nan 8.230 nan 0.000 0.448 370 N N 2.637 121.354 118.700 0.028 0.000 2.555 370 N HA -0.004 4.738 4.740 0.003 0.000 0.244 370 N C 0.760 176.287 175.510 0.028 0.000 1.114 370 N CA -0.101 52.965 53.050 0.026 0.000 0.963 370 N CB 0.710 39.214 38.487 0.028 0.000 1.276 370 N HN 0.488 nan 8.380 nan 0.000 0.510 371 E N 2.103 122.319 120.200 0.026 0.000 2.160 371 E HA -0.236 4.116 4.350 0.003 0.000 0.195 371 E C 0.856 177.473 176.600 0.028 0.000 0.991 371 E CA 1.496 57.914 56.400 0.029 0.000 0.810 371 E CB 0.013 29.730 29.700 0.028 0.000 0.742 371 E HN 0.815 nan 8.360 nan 0.000 0.466 372 D N 0.414 120.829 120.400 0.024 0.000 2.123 372 D HA -0.153 4.489 4.640 0.003 0.000 0.200 372 D C 2.041 178.356 176.300 0.025 0.000 0.976 372 D CA 0.416 54.429 54.000 0.023 0.000 0.831 372 D CB -0.418 40.394 40.800 0.019 0.000 0.974 372 D HN 0.094 nan 8.370 nan 0.000 0.469 373 L N 0.775 122.014 121.223 0.027 0.000 2.056 373 L HA -0.043 4.299 4.340 0.003 0.000 0.207 373 L C 2.165 179.054 176.870 0.032 0.000 1.078 373 L CA 1.264 56.123 54.840 0.030 0.000 0.749 373 L CB -0.458 41.622 42.059 0.036 0.000 0.901 373 L HN 0.059 nan 8.230 nan 0.000 0.433 374 V N -0.001 119.933 119.914 0.033 0.000 2.332 374 V HA -0.297 3.825 4.120 0.003 0.000 0.248 374 V C 2.761 178.874 176.094 0.031 0.000 1.055 374 V CA 2.055 64.376 62.300 0.035 0.000 1.038 374 V CB -0.695 31.150 31.823 0.037 0.000 0.651 374 V HN 0.461 nan 8.190 nan 0.000 0.450 375 R N -0.447 120.070 120.500 0.029 0.000 2.115 375 R HA -0.056 4.286 4.340 0.003 0.000 0.230 375 R C 2.439 178.753 176.300 0.023 0.000 1.111 375 R CA 1.044 57.160 56.100 0.026 0.000 0.976 375 R CB -0.213 30.102 30.300 0.024 0.000 0.870 375 R HN 0.490 nan 8.270 nan 0.000 0.445 376 R N 0.153 120.667 120.500 0.023 0.000 2.236 376 R HA 0.038 4.379 4.340 0.003 0.000 0.208 376 R C 1.687 177.999 176.300 0.021 0.000 1.036 376 R CA 0.646 56.758 56.100 0.021 0.000 1.001 376 R CB 0.121 30.433 30.300 0.021 0.000 0.896 376 R HN 0.222 nan 8.270 nan 0.000 0.464 377 L N 0.859 122.096 121.223 0.023 0.000 2.607 377 L HA 0.128 4.470 4.340 0.003 0.000 0.228 377 L C 0.318 177.201 176.870 0.022 0.000 1.123 377 L CA -0.239 54.614 54.840 0.022 0.000 0.890 377 L CB 0.400 42.473 42.059 0.025 0.000 1.103 377 L HN -0.133 nan 8.230 nan 0.000 0.468 378 V N 1.265 121.193 119.914 0.023 0.000 2.625 378 V HA -0.130 3.991 4.120 0.003 0.000 0.305 378 V C 0.884 176.990 176.094 0.020 0.000 1.055 378 V CA 0.498 62.812 62.300 0.023 0.000 1.209 378 V CB 0.182 32.018 31.823 0.023 0.000 0.877 378 V HN 0.294 nan 8.190 nan 0.000 0.489 379 T N 8.954 123.520 114.554 0.020 0.000 2.800 379 T HA 0.046 4.398 4.350 0.003 0.000 0.283 379 T C -2.071 172.639 174.700 0.016 0.000 0.999 379 T CA -0.314 61.796 62.100 0.018 0.000 1.176 379 T CB 0.082 68.962 68.868 0.019 0.000 0.973 379 T HN 0.552 nan 8.240 nan 0.000 0.519 380 P HA 0.152 nan 4.420 nan 0.000 0.262 380 P C 1.053 178.361 177.300 0.012 0.000 1.182 380 P CA 0.958 64.065 63.100 0.012 0.000 0.761 380 P CB 0.201 31.908 31.700 0.011 0.000 0.795 381 G N 1.663 110.470 108.800 0.012 0.000 2.179 381 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 381 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 381 G C 0.142 175.049 174.900 0.012 0.000 0.977 381 G CA 0.034 45.140 45.100 0.011 0.000 0.641 381 G HN 0.543 nan 8.290 nan 0.000 0.533 382 K N -0.431 119.977 120.400 0.014 0.000 2.378 382 K HA 0.893 5.215 4.320 0.003 0.000 0.244 382 K C -0.289 176.321 176.600 0.016 0.000 1.039 382 K CA -0.280 56.016 56.287 0.015 0.000 0.863 382 K CB 2.259 34.770 32.500 0.018 0.000 1.326 382 K HN 0.857 nan 8.250 nan 0.000 0.460 383 A N 0.236 123.066 122.820 0.017 0.000 2.606 383 A HA 0.711 5.032 4.320 0.003 0.000 0.293 383 A C -1.350 176.247 177.584 0.022 0.000 1.082 383 A CA -0.679 51.368 52.037 0.018 0.000 0.685 383 A CB 1.344 20.353 19.000 0.014 0.000 1.284 383 A HN 0.706 nan 8.150 nan 0.000 0.408 384 A N 0.553 123.388 122.820 0.025 0.000 2.448 384 A HA 0.623 4.944 4.320 0.003 0.000 0.239 384 A C 0.513 178.113 177.584 0.025 0.000 1.080 384 A CA 0.280 52.336 52.037 0.031 0.000 0.779 384 A CB 0.197 19.219 19.000 0.037 0.000 1.026 384 A HN 0.968 nan 8.150 nan 0.000 0.499 385 R N 0.454 120.972 120.500 0.030 0.000 2.628 385 R HA 0.600 4.941 4.340 0.003 0.000 0.288 385 R C -2.005 174.309 176.300 0.024 0.000 0.980 385 R CA -0.428 55.685 56.100 0.022 0.000 0.891 385 R CB 1.819 32.131 30.300 0.021 0.000 1.188 385 R HN 0.516 nan 8.270 nan 0.000 0.450 386 V N 4.521 124.441 119.914 0.009 0.000 2.540 386 V HA 0.502 4.624 4.120 0.003 0.000 0.302 386 V C -0.591 175.500 176.094 -0.006 0.000 1.035 386 V CA -0.747 61.553 62.300 0.001 0.000 0.873 386 V CB 1.963 33.770 31.823 -0.027 0.000 0.992 386 V HN 0.503 nan 8.190 nan 0.000 0.428 387 V N 3.511 123.426 119.914 0.001 0.000 2.604 387 V HA 0.724 4.846 4.120 0.003 0.000 0.305 387 V C 0.051 176.141 176.094 -0.007 0.000 1.043 387 V CA -0.115 62.183 62.300 -0.003 0.000 0.888 387 V CB 2.272 34.099 31.823 0.006 0.000 0.995 387 V HN 0.976 nan 8.190 nan 0.000 0.429 388 T N 0.000 114.545 114.554 -0.014 0.000 3.816 388 T HA 0.000 4.352 4.350 0.003 0.000 0.228 388 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 388 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 388 T HN 0.000 nan 8.240 nan 0.000 0.658