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 2d4c_1_A DATA FIRST_RESID 11 DATA SEQUENCE HKATQKVSEK VGGAEGTKLD DDFKEMERKV DVTSRAVMEI MTKTIEYLQP DATA SEQUENCE NPASRAKLXX XXXXXXXXXX XXXXXYPQAE ALLAEAMLKF GRELGDDCNF DATA SEQUENCE GPALGEVGEA MRELSEVKDS LDIEVKQNFI DPLQNLHDKD LREIQSALQH DATA SEQUENCE HLKKLEGRRL DFDYKKKRQG KIPDEELRQA LEKFDESKEI AESSMFNLLE DATA SEQUENCE MDIEQVSQLS ALVQAQLEYH KQAVQILQQV TVRLEERIRQ A 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.334 175.328 0.010 0.000 0.993 11 H CA 0.000 56.050 56.048 0.003 0.000 1.023 11 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 12 K N 1.139 121.580 120.400 0.068 0.000 2.030 12 K HA -0.204 4.095 4.320 -0.035 0.000 0.222 12 K C 2.076 178.714 176.600 0.063 0.000 1.056 12 K CA 1.797 58.113 56.287 0.048 0.000 0.957 12 K CB -0.378 32.137 32.500 0.025 0.000 0.727 12 K HN 0.463 nan 8.250 nan 0.000 0.452 13 A N 0.886 123.747 122.820 0.067 0.000 1.881 13 A HA -0.249 4.050 4.320 -0.035 0.000 0.219 13 A C 2.468 180.104 177.584 0.086 0.000 1.215 13 A CA 3.100 55.175 52.037 0.063 0.000 0.648 13 A CB -1.341 17.696 19.000 0.062 0.000 0.832 13 A HN 0.474 nan 8.150 nan 0.000 0.455 14 T N -0.162 114.459 114.554 0.111 0.000 2.759 14 T HA -0.152 4.177 4.350 -0.035 0.000 0.269 14 T C 2.041 176.838 174.700 0.162 0.000 1.042 14 T CA 1.607 63.796 62.100 0.147 0.000 1.140 14 T CB -0.253 68.663 68.868 0.080 0.000 0.864 14 T HN 0.512 nan 8.240 nan 0.000 0.455 15 Q N 0.691 120.559 119.800 0.113 0.000 2.172 15 Q HA 0.030 4.349 4.340 -0.035 0.000 0.200 15 Q C 2.364 178.396 176.000 0.053 0.000 0.964 15 Q CA 0.869 56.723 55.803 0.085 0.000 0.855 15 Q CB -0.180 28.594 28.738 0.060 0.000 0.918 15 Q HN 0.376 nan 8.270 nan 0.000 0.444 16 K N 0.370 120.791 120.400 0.036 0.000 2.097 16 K HA -0.030 4.269 4.320 -0.035 0.000 0.205 16 K C 2.220 178.791 176.600 -0.049 0.000 1.050 16 K CA 0.612 56.896 56.287 -0.005 0.000 0.938 16 K CB -0.426 32.071 32.500 -0.005 0.000 0.718 16 K HN 0.065 nan 8.250 nan 0.000 0.442 17 V N 0.936 120.828 119.914 -0.037 0.000 2.307 17 V HA -0.189 3.910 4.120 -0.035 0.000 0.245 17 V C 2.534 178.469 176.094 -0.265 0.000 1.045 17 V CA 1.908 64.097 62.300 -0.185 0.000 1.024 17 V CB -0.529 31.195 31.823 -0.165 0.000 0.651 17 V HN 0.326 nan 8.190 nan 0.000 0.449 18 S N -0.391 115.318 115.700 0.015 0.000 2.383 18 S HA -0.261 4.188 4.470 -0.035 0.000 0.229 18 S C 1.935 176.521 174.600 -0.023 0.000 1.030 18 S CA 2.057 60.336 58.200 0.132 0.000 1.002 18 S CB -0.262 63.098 63.200 0.266 0.000 0.829 18 S HN 0.747 nan 8.310 nan 0.000 0.467 19 E N 0.436 120.610 120.200 -0.043 0.000 2.208 19 E HA -0.097 4.232 4.350 -0.035 0.000 0.193 19 E C 2.140 178.667 176.600 -0.122 0.000 0.988 19 E CA 0.757 57.123 56.400 -0.057 0.000 0.828 19 E CB -0.038 29.640 29.700 -0.037 0.000 0.763 19 E HN 0.477 nan 8.360 nan 0.000 0.478 20 K N 0.825 121.099 120.400 -0.210 0.000 1.980 20 K HA -0.090 4.209 4.320 -0.035 0.000 0.208 20 K C 2.119 178.418 176.600 -0.502 0.000 1.043 20 K CA 1.036 57.122 56.287 -0.336 0.000 0.938 20 K CB 0.003 32.255 32.500 -0.413 0.000 0.724 20 K HN -0.060 nan 8.250 nan 0.000 0.438 21 V N 0.421 119.961 119.914 -0.622 0.000 2.358 21 V HA -0.130 3.969 4.120 -0.035 0.000 0.246 21 V C 2.035 178.008 176.094 -0.201 0.000 1.047 21 V CA 2.065 64.018 62.300 -0.578 0.000 1.035 21 V CB -0.293 31.180 31.823 -0.584 0.000 0.658 21 V HN 0.631 nan 8.190 nan 0.000 0.452 22 G N -1.219 107.509 108.800 -0.120 0.000 3.337 22 G HA2 0.486 4.425 3.960 -0.035 0.000 0.246 22 G HA3 0.486 4.425 3.960 -0.035 0.000 0.246 22 G C 0.436 175.331 174.900 -0.008 0.000 1.131 22 G CA 0.611 45.707 45.100 -0.007 0.000 0.773 22 G HN 0.614 nan 8.290 nan 0.000 0.544 23 G N -0.692 108.083 108.800 -0.042 0.000 3.211 23 G HA2 0.514 4.453 3.960 -0.035 0.000 0.167 23 G HA3 0.514 4.453 3.960 -0.035 0.000 0.167 23 G C 1.331 176.230 174.900 -0.002 0.000 1.212 23 G CA 0.463 45.551 45.100 -0.020 0.000 0.928 23 G HN 0.269 nan 8.290 nan 0.000 0.607 24 A N -0.422 122.398 122.820 0.000 0.000 1.869 24 A HA -0.140 4.159 4.320 -0.035 0.000 0.218 24 A C 2.055 179.662 177.584 0.039 0.000 1.203 24 A CA 2.543 54.591 52.037 0.018 0.000 0.638 24 A CB -0.955 18.052 19.000 0.011 0.000 0.831 24 A HN 0.703 nan 8.150 nan 0.000 0.450 25 E N -0.879 119.340 120.200 0.031 0.000 2.160 25 E HA -0.133 4.196 4.350 -0.035 0.000 0.195 25 E C 2.006 178.731 176.600 0.208 0.000 0.991 25 E CA 1.029 57.489 56.400 0.099 0.000 0.810 25 E CB -0.407 29.339 29.700 0.078 0.000 0.742 25 E HN 0.572 nan 8.360 nan 0.000 0.466 26 G N -0.459 108.416 108.800 0.127 0.000 2.404 26 G HA2 -0.236 3.703 3.960 -0.035 0.000 0.215 26 G HA3 -0.236 3.703 3.960 -0.035 0.000 0.215 26 G C 1.613 176.630 174.900 0.195 0.000 1.174 26 G CA 1.187 46.426 45.100 0.232 0.000 0.780 26 G HN 0.249 nan 8.290 nan 0.000 0.537 27 T N 0.568 115.192 114.554 0.116 0.000 2.833 27 T HA -0.069 4.260 4.350 -0.035 0.000 0.269 27 T C 2.306 177.060 174.700 0.090 0.000 1.054 27 T CA 1.570 63.727 62.100 0.095 0.000 1.135 27 T CB -0.068 68.838 68.868 0.063 0.000 0.869 27 T HN 0.280 nan 8.240 nan 0.000 0.466 28 K N 1.432 121.885 120.400 0.088 0.000 2.025 28 K HA 0.028 4.327 4.320 -0.035 0.000 0.207 28 K C 2.029 178.659 176.600 0.050 0.000 1.049 28 K CA 0.988 57.312 56.287 0.060 0.000 0.933 28 K CB -0.939 31.593 32.500 0.053 0.000 0.714 28 K HN 0.217 nan 8.250 nan 0.000 0.438 29 L N 1.452 122.723 121.223 0.080 0.000 2.017 29 L HA -0.142 4.177 4.340 -0.035 0.000 0.208 29 L C 1.822 178.756 176.870 0.106 0.000 1.073 29 L CA 2.473 57.323 54.840 0.017 0.000 0.745 29 L CB -1.143 40.928 42.059 0.020 0.000 0.894 29 L HN 0.434 nan 8.230 nan 0.000 0.432 30 D N -0.920 119.594 120.400 0.190 0.000 2.116 30 D HA -0.240 4.379 4.640 -0.035 0.000 0.193 30 D C 1.694 178.101 176.300 0.178 0.000 0.998 30 D CA 1.702 55.838 54.000 0.227 0.000 0.836 30 D CB -0.064 40.832 40.800 0.160 0.000 0.951 30 D HN 0.443 nan 8.370 nan 0.000 0.449 31 D N 0.041 120.504 120.400 0.105 0.000 2.117 31 D HA -0.130 4.489 4.640 -0.035 0.000 0.197 31 D C 1.591 177.922 176.300 0.052 0.000 0.987 31 D CA 0.915 54.957 54.000 0.071 0.000 0.829 31 D CB -0.428 40.398 40.800 0.044 0.000 0.961 31 D HN 0.326 nan 8.370 nan 0.000 0.460 32 D N -0.274 120.126 120.400 0.001 0.000 2.149 32 D HA -0.124 4.495 4.640 -0.035 0.000 0.198 32 D C 1.971 178.229 176.300 -0.069 0.000 0.990 32 D CA 0.540 54.490 54.000 -0.083 0.000 0.839 32 D CB -0.423 40.258 40.800 -0.200 0.000 0.948 32 D HN 0.276 nan 8.370 nan 0.000 0.460 33 F N 0.966 120.922 119.950 0.009 0.000 2.163 33 F HA -0.044 4.462 4.527 -0.035 0.000 0.297 33 F C 2.362 178.174 175.800 0.021 0.000 1.094 33 F CA 0.759 58.771 58.000 0.019 0.000 1.290 33 F CB 0.167 39.184 39.000 0.028 0.000 1.017 33 F HN -0.158 nan 8.300 nan 0.000 0.483 34 K N -0.197 120.333 120.400 0.217 0.000 2.148 34 K HA -0.203 4.096 4.320 -0.035 0.000 0.204 34 K C 1.861 178.511 176.600 0.083 0.000 1.050 34 K CA 1.387 57.749 56.287 0.125 0.000 0.942 34 K CB -0.152 32.404 32.500 0.093 0.000 0.724 34 K HN 0.103 nan 8.250 nan 0.000 0.446 35 E N 1.540 121.778 120.200 0.064 0.000 2.028 35 E HA -0.136 4.193 4.350 -0.035 0.000 0.191 35 E C 1.843 178.464 176.600 0.035 0.000 0.988 35 E CA 1.570 57.990 56.400 0.034 0.000 0.799 35 E CB -0.128 29.578 29.700 0.010 0.000 0.755 35 E HN 0.171 nan 8.360 nan 0.000 0.447 36 M N 0.197 119.823 119.600 0.044 0.000 2.159 36 M HA -0.135 4.324 4.480 -0.035 0.000 0.263 36 M C 2.419 178.756 176.300 0.062 0.000 1.063 36 M CA 1.878 57.206 55.300 0.046 0.000 1.110 36 M CB -0.359 32.276 32.600 0.058 0.000 1.374 36 M HN 0.235 nan 8.290 nan 0.000 0.411 37 E N 0.701 120.953 120.200 0.087 0.000 2.058 37 E HA -0.248 4.081 4.350 -0.035 0.000 0.194 37 E C 2.204 178.828 176.600 0.041 0.000 0.997 37 E CA 1.278 57.719 56.400 0.069 0.000 0.801 37 E CB -0.034 29.712 29.700 0.075 0.000 0.746 37 E HN 0.321 nan 8.360 nan 0.000 0.450 38 R N 0.829 121.352 120.500 0.038 0.000 2.082 38 R HA -0.187 4.132 4.340 -0.035 0.000 0.234 38 R C 2.283 178.595 176.300 0.020 0.000 1.136 38 R CA 1.898 58.014 56.100 0.026 0.000 0.935 38 R CB -0.189 30.125 30.300 0.024 0.000 0.842 38 R HN 0.070 nan 8.270 nan 0.000 0.430 39 K N -0.111 120.300 120.400 0.019 0.000 2.160 39 K HA -0.127 4.172 4.320 -0.035 0.000 0.206 39 K C 2.008 178.616 176.600 0.012 0.000 1.047 39 K CA 1.549 57.844 56.287 0.013 0.000 0.930 39 K CB -0.023 32.481 32.500 0.007 0.000 0.720 39 K HN 0.104 nan 8.250 nan 0.000 0.450 40 V N 1.333 121.256 119.914 0.015 0.000 2.379 40 V HA -0.223 3.876 4.120 -0.035 0.000 0.245 40 V C 2.070 178.163 176.094 -0.002 0.000 1.044 40 V CA 1.972 64.276 62.300 0.006 0.000 1.036 40 V CB -0.397 31.431 31.823 0.009 0.000 0.664 40 V HN 0.384 nan 8.190 nan 0.000 0.453 41 D N 0.490 120.893 120.400 0.004 0.000 2.092 41 D HA -0.162 4.457 4.640 -0.035 0.000 0.193 41 D C 2.041 178.349 176.300 0.014 0.000 0.994 41 D CA 1.891 55.894 54.000 0.004 0.000 0.828 41 D CB -0.260 40.547 40.800 0.010 0.000 0.963 41 D HN 0.220 nan 8.370 nan 0.000 0.450 42 V N 0.269 120.193 119.914 0.016 0.000 2.332 42 V HA -0.237 3.862 4.120 -0.035 0.000 0.248 42 V C 2.652 178.761 176.094 0.025 0.000 1.055 42 V CA 2.174 64.487 62.300 0.021 0.000 1.038 42 V CB -0.973 30.860 31.823 0.017 0.000 0.651 42 V HN 0.298 nan 8.190 nan 0.000 0.450 43 T N -0.713 113.854 114.554 0.020 0.000 2.788 43 T HA -0.199 4.130 4.350 -0.035 0.000 0.268 43 T C 2.145 176.869 174.700 0.040 0.000 1.044 43 T CA 1.798 63.912 62.100 0.024 0.000 1.139 43 T CB -0.299 68.577 68.868 0.014 0.000 0.867 43 T HN 0.532 nan 8.240 nan 0.000 0.454 44 S N 0.964 116.684 115.700 0.032 0.000 2.353 44 S HA -0.135 4.314 4.470 -0.035 0.000 0.222 44 S C 2.191 176.896 174.600 0.175 0.000 1.035 44 S CA 1.163 59.402 58.200 0.064 0.000 1.025 44 S CB -0.168 63.002 63.200 -0.051 0.000 0.902 44 S HN 0.431 nan 8.310 nan 0.000 0.440 45 R N 0.537 121.098 120.500 0.100 0.000 2.115 45 R HA 0.077 4.396 4.340 -0.035 0.000 0.230 45 R C 2.655 178.990 176.300 0.058 0.000 1.111 45 R CA 1.103 57.255 56.100 0.087 0.000 0.976 45 R CB -0.538 29.794 30.300 0.054 0.000 0.870 45 R HN 0.516 nan 8.270 nan 0.000 0.445 46 A N 0.756 123.605 122.820 0.049 0.000 1.858 46 A HA -0.123 4.176 4.320 -0.035 0.000 0.216 46 A C 2.334 179.933 177.584 0.025 0.000 1.190 46 A CA 1.423 53.480 52.037 0.034 0.000 0.617 46 A CB -0.666 18.353 19.000 0.033 0.000 0.827 46 A HN 0.103 nan 8.150 nan 0.000 0.443 47 V N -0.042 119.889 119.914 0.029 0.000 2.332 47 V HA -0.328 3.771 4.120 -0.035 0.000 0.248 47 V C 2.707 178.768 176.094 -0.055 0.000 1.055 47 V CA 2.125 64.416 62.300 -0.014 0.000 1.038 47 V CB -0.700 31.132 31.823 0.015 0.000 0.651 47 V HN 0.503 nan 8.190 nan 0.000 0.450 48 M N -0.428 119.142 119.600 -0.050 0.000 2.065 48 M HA -0.180 4.279 4.480 -0.035 0.000 0.259 48 M C 2.286 178.541 176.300 -0.075 0.000 1.069 48 M CA 2.083 57.297 55.300 -0.145 0.000 1.110 48 M CB -1.140 31.357 32.600 -0.171 0.000 1.328 48 M HN 0.447 nan 8.290 nan 0.000 0.405 49 E N 0.559 120.742 120.200 -0.028 0.000 2.077 49 E HA -0.099 4.230 4.350 -0.035 0.000 0.193 49 E C 1.846 178.453 176.600 0.012 0.000 0.989 49 E CA 1.334 57.730 56.400 -0.005 0.000 0.800 49 E CB -0.358 29.348 29.700 0.009 0.000 0.746 49 E HN 0.548 nan 8.360 nan 0.000 0.452 50 I N 0.030 120.611 120.570 0.020 0.000 2.315 50 I HA -0.214 3.935 4.170 -0.035 0.000 0.248 50 I C 2.585 178.748 176.117 0.078 0.000 1.117 50 I CA 1.046 62.385 61.300 0.065 0.000 1.404 50 I CB -0.236 37.818 38.000 0.090 0.000 1.071 50 I HN 0.249 nan 8.210 nan 0.000 0.419 51 M N 0.143 119.736 119.600 -0.013 0.000 2.132 51 M HA -0.198 4.261 4.480 -0.035 0.000 0.263 51 M C 2.284 178.598 176.300 0.022 0.000 1.065 51 M CA 1.823 57.102 55.300 -0.035 0.000 1.122 51 M CB -0.128 32.400 32.600 -0.121 0.000 1.365 51 M HN 0.140 nan 8.290 nan 0.000 0.411 52 T N 0.660 115.217 114.554 0.005 0.000 2.777 52 T HA -0.097 4.232 4.350 -0.035 0.000 0.266 52 T C 1.744 176.474 174.700 0.051 0.000 1.040 52 T CA 1.047 63.156 62.100 0.016 0.000 1.141 52 T CB -0.067 68.799 68.868 -0.003 0.000 0.868 52 T HN 0.272 nan 8.240 nan 0.000 0.444 53 K N 1.032 121.470 120.400 0.064 0.000 2.148 53 K HA 0.047 4.346 4.320 -0.035 0.000 0.204 53 K C 2.422 179.109 176.600 0.145 0.000 1.050 53 K CA 0.950 57.288 56.287 0.084 0.000 0.942 53 K CB -0.904 31.634 32.500 0.063 0.000 0.724 53 K HN 0.321 nan 8.250 nan 0.000 0.446 54 T N 2.122 116.784 114.554 0.180 0.000 2.737 54 T HA -0.017 4.312 4.350 -0.035 0.000 0.265 54 T C 2.061 176.907 174.700 0.243 0.000 1.038 54 T CA 0.911 63.180 62.100 0.282 0.000 1.144 54 T CB -0.150 68.942 68.868 0.374 0.000 0.866 54 T HN 0.106 nan 8.240 nan 0.000 0.434 55 I N 1.033 121.688 120.570 0.142 0.000 2.208 55 I HA -0.181 3.968 4.170 -0.035 0.000 0.245 55 I C 2.512 178.658 176.117 0.049 0.000 1.097 55 I CA 1.481 62.825 61.300 0.073 0.000 1.363 55 I CB -0.380 37.644 38.000 0.041 0.000 1.051 55 I HN 0.353 nan 8.210 nan 0.000 0.413 56 E N -0.298 119.946 120.200 0.073 0.000 2.274 56 E HA -0.239 4.090 4.350 -0.035 0.000 0.194 56 E C 1.885 178.538 176.600 0.088 0.000 0.996 56 E CA 0.908 57.343 56.400 0.057 0.000 0.840 56 E CB -0.080 29.653 29.700 0.056 0.000 0.772 56 E HN 0.580 nan 8.360 nan 0.000 0.491 57 Y N 0.855 121.159 120.300 0.006 0.000 2.286 57 Y HA -0.028 4.502 4.550 -0.032 0.000 0.293 57 Y C 1.675 177.566 175.900 -0.016 0.000 1.124 57 Y CA 0.957 59.058 58.100 0.002 0.000 1.178 57 Y CB -0.165 38.301 38.460 0.010 0.000 1.010 57 Y HN -0.092 nan 8.280 nan 0.000 0.536 58 L N -0.125 120.872 121.223 -0.376 0.000 2.109 58 L HA -0.085 4.234 4.340 -0.035 0.000 0.207 58 L C 0.466 177.170 176.870 -0.275 0.000 1.086 58 L CA 1.038 55.593 54.840 -0.476 0.000 0.760 58 L CB -0.245 41.660 42.059 -0.257 0.000 0.910 58 L HN 0.175 nan 8.230 nan 0.000 0.437 59 Q N -1.105 118.606 119.800 -0.148 0.000 2.932 59 Q HA 0.231 4.550 4.340 -0.035 0.000 0.248 59 Q C -1.934 174.026 176.000 -0.067 0.000 0.982 59 Q CA -1.577 54.165 55.803 -0.102 0.000 0.730 59 Q CB 1.400 30.096 28.738 -0.070 0.000 1.249 59 Q HN 0.001 nan 8.270 nan 0.000 0.476 60 P HA -0.151 nan 4.420 nan 0.000 0.219 60 P C 0.310 177.585 177.300 -0.041 0.000 1.146 60 P CA 0.974 64.057 63.100 -0.029 0.000 0.808 60 P CB 0.353 32.043 31.700 -0.017 0.000 0.779 61 N N 0.406 119.066 118.700 -0.068 0.000 2.402 61 N HA 0.035 4.754 4.740 -0.035 0.000 0.252 61 N C -1.238 174.210 175.510 -0.102 0.000 1.118 61 N CA -1.999 50.995 53.050 -0.094 0.000 0.945 61 N CB 0.296 38.701 38.487 -0.136 0.000 1.147 61 N HN -0.048 nan 8.380 nan 0.000 0.495 62 P HA -0.255 nan 4.420 nan 0.000 0.216 62 P C 0.738 177.992 177.300 -0.078 0.000 1.154 62 P CA 1.361 64.425 63.100 -0.060 0.000 0.865 62 P CB 0.031 31.706 31.700 -0.041 0.000 0.789 63 A N 0.285 123.023 122.820 -0.137 0.000 2.131 63 A HA -0.096 4.203 4.320 -0.035 0.000 0.220 63 A C 1.836 179.300 177.584 -0.200 0.000 1.158 63 A CA 1.787 53.723 52.037 -0.170 0.000 0.665 63 A CB -1.146 17.677 19.000 -0.296 0.000 0.795 63 A HN 0.435 nan 8.150 nan 0.000 0.460 64 S N -2.003 113.568 115.700 -0.215 0.000 2.624 64 S HA 0.388 4.837 4.470 -0.035 0.000 0.246 64 S C 0.738 175.341 174.600 0.006 0.000 1.072 64 S CA -0.540 57.618 58.200 -0.070 0.000 1.045 64 S CB 0.153 63.251 63.200 -0.169 0.000 0.851 64 S HN 0.530 nan 8.310 nan 0.000 0.480 65 R N 0.265 120.768 120.500 0.005 0.000 2.334 65 R HA 0.410 4.729 4.340 -0.035 0.000 0.212 65 R C 2.197 178.510 176.300 0.022 0.000 0.897 65 R CA 0.593 56.696 56.100 0.005 0.000 1.056 65 R CB -0.160 30.137 30.300 -0.006 0.000 1.046 65 R HN 0.483 nan 8.270 nan 0.000 0.513 66 A N 2.243 125.091 122.820 0.046 0.000 1.863 66 A HA -0.275 4.024 4.320 -0.035 0.000 0.218 66 A C 1.718 179.320 177.584 0.029 0.000 1.233 66 A CA 1.621 53.684 52.037 0.043 0.000 0.655 66 A CB -0.263 18.777 19.000 0.068 0.000 0.839 66 A HN 0.046 nan 8.150 nan 0.000 0.454 67 K N -0.698 119.722 120.400 0.034 0.000 1.991 67 K HA -0.083 4.216 4.320 -0.035 0.000 0.212 67 K C 1.236 177.842 176.600 0.011 0.000 1.049 67 K CA 0.579 56.877 56.287 0.019 0.000 0.932 67 K CB -1.383 31.129 32.500 0.019 0.000 0.717 67 K HN 0.436 nan 8.250 nan 0.000 0.441 87 P HA 0.306 nan 4.420 nan 0.000 0.281 87 P C -1.142 176.195 177.300 0.061 0.000 1.249 87 P CA -0.618 62.530 63.100 0.080 0.000 0.810 87 P CB 0.916 32.651 31.700 0.058 0.000 1.008 88 Q N 0.343 120.159 119.800 0.027 0.000 2.395 88 Q HA 0.105 4.424 4.340 -0.035 0.000 0.271 88 Q C 1.354 177.360 176.000 0.010 0.000 1.026 88 Q CA 0.260 56.066 55.803 0.004 0.000 0.900 88 Q CB 0.661 29.394 28.738 -0.007 0.000 1.266 88 Q HN 0.637 nan 8.270 nan 0.000 0.430 89 A N 3.168 125.987 122.820 -0.002 0.000 1.940 89 A HA -0.242 4.057 4.320 -0.035 0.000 0.219 89 A C 1.785 179.378 177.584 0.015 0.000 1.176 89 A CA 1.843 53.883 52.037 0.004 0.000 0.631 89 A CB -0.210 18.788 19.000 -0.004 0.000 0.814 89 A HN 0.755 nan 8.150 nan 0.000 0.446 90 E N 0.102 120.311 120.200 0.016 0.000 2.085 90 E HA -0.092 4.237 4.350 -0.035 0.000 0.194 90 E C 2.221 178.835 176.600 0.023 0.000 0.994 90 E CA 1.434 57.849 56.400 0.025 0.000 0.801 90 E CB -0.474 29.246 29.700 0.033 0.000 0.743 90 E HN 0.608 nan 8.360 nan 0.000 0.453 91 A N 0.475 123.306 122.820 0.019 0.000 1.902 91 A HA -0.136 4.163 4.320 -0.035 0.000 0.217 91 A C 2.171 179.766 177.584 0.019 0.000 1.181 91 A CA 1.126 53.173 52.037 0.017 0.000 0.623 91 A CB -0.606 18.403 19.000 0.016 0.000 0.818 91 A HN 0.202 nan 8.150 nan 0.000 0.443 92 L N -1.108 120.129 121.223 0.024 0.000 2.141 92 L HA -0.122 4.197 4.340 -0.035 0.000 0.209 92 L C 2.511 179.400 176.870 0.033 0.000 1.094 92 L CA 0.828 55.685 54.840 0.028 0.000 0.763 92 L CB -0.455 41.624 42.059 0.033 0.000 0.908 92 L HN 0.452 nan 8.230 nan 0.000 0.437 93 L N 0.294 121.537 121.223 0.033 0.000 2.056 93 L HA -0.074 4.245 4.340 -0.035 0.000 0.207 93 L C 2.655 179.546 176.870 0.036 0.000 1.078 93 L CA 1.925 56.788 54.840 0.039 0.000 0.749 93 L CB -0.685 41.395 42.059 0.036 0.000 0.901 93 L HN 0.114 nan 8.230 nan 0.000 0.433 94 A N -0.749 122.086 122.820 0.026 0.000 1.940 94 A HA -0.269 4.030 4.320 -0.035 0.000 0.219 94 A C 2.225 179.816 177.584 0.012 0.000 1.176 94 A CA 1.810 53.857 52.037 0.017 0.000 0.631 94 A CB -0.711 18.296 19.000 0.012 0.000 0.814 94 A HN 0.570 nan 8.150 nan 0.000 0.446 95 E N 0.101 120.308 120.200 0.011 0.000 2.023 95 E HA -0.105 4.224 4.350 -0.035 0.000 0.196 95 E C 2.129 178.729 176.600 -0.001 0.000 1.003 95 E CA 1.747 58.145 56.400 -0.003 0.000 0.809 95 E CB -0.498 29.200 29.700 -0.003 0.000 0.755 95 E HN 0.474 nan 8.360 nan 0.000 0.449 96 A N 0.301 123.144 122.820 0.038 0.000 1.948 96 A HA -0.251 4.048 4.320 -0.035 0.000 0.220 96 A C 2.300 179.984 177.584 0.166 0.000 1.177 96 A CA 2.218 54.320 52.037 0.109 0.000 0.636 96 A CB -0.633 18.462 19.000 0.158 0.000 0.815 96 A HN 0.382 nan 8.150 nan 0.000 0.449 97 M N -0.953 118.701 119.600 0.090 0.000 2.156 97 M HA -0.025 4.434 4.480 -0.035 0.000 0.264 97 M C 2.115 178.423 176.300 0.013 0.000 1.067 97 M CA 1.180 56.512 55.300 0.053 0.000 1.131 97 M CB -0.470 32.136 32.600 0.011 0.000 1.368 97 M HN 0.353 nan 8.290 nan 0.000 0.416 98 L N 0.035 121.254 121.223 -0.007 0.000 2.056 98 L HA -0.200 4.119 4.340 -0.035 0.000 0.207 98 L C 2.620 179.456 176.870 -0.056 0.000 1.078 98 L CA 1.258 56.079 54.840 -0.032 0.000 0.749 98 L CB -0.726 41.315 42.059 -0.031 0.000 0.901 98 L HN 0.307 nan 8.230 nan 0.000 0.433 99 K N 0.614 120.958 120.400 -0.093 0.000 1.978 99 K HA -0.205 4.094 4.320 -0.035 0.000 0.214 99 K C 2.155 178.632 176.600 -0.206 0.000 1.049 99 K CA 1.921 58.088 56.287 -0.201 0.000 0.939 99 K CB -0.324 31.973 32.500 -0.339 0.000 0.721 99 K HN 0.063 nan 8.250 nan 0.000 0.441 100 F N 0.677 120.588 119.950 -0.065 0.000 2.269 100 F HA -0.084 4.421 4.527 -0.036 0.000 0.301 100 F C 2.347 178.068 175.800 -0.131 0.000 1.082 100 F CA 0.927 58.877 58.000 -0.084 0.000 1.360 100 F CB -0.471 38.477 39.000 -0.087 0.000 1.041 100 F HN 0.325 nan 8.300 nan 0.000 0.512 101 G N 0.787 109.594 108.800 0.011 0.000 2.442 101 G HA2 -0.265 3.674 3.960 -0.035 0.000 0.219 101 G HA3 -0.265 3.674 3.960 -0.035 0.000 0.219 101 G C 1.677 176.550 174.900 -0.045 0.000 1.141 101 G CA 0.938 45.992 45.100 -0.077 0.000 0.763 101 G HN 0.418 nan 8.290 nan 0.000 0.554 102 R N 0.147 120.626 120.500 -0.036 0.000 2.210 102 R HA 0.279 4.598 4.340 -0.035 0.000 0.203 102 R C 2.042 178.332 176.300 -0.017 0.000 1.010 102 R CA 1.069 57.151 56.100 -0.030 0.000 1.008 102 R CB -0.342 29.934 30.300 -0.040 0.000 0.923 102 R HN 0.425 nan 8.270 nan 0.000 0.469 103 E N 1.432 121.627 120.200 -0.008 0.000 2.208 103 E HA -0.065 4.264 4.350 -0.035 0.000 0.193 103 E C 1.834 178.465 176.600 0.052 0.000 0.988 103 E CA 0.469 56.879 56.400 0.017 0.000 0.828 103 E CB 0.101 29.819 29.700 0.031 0.000 0.763 103 E HN 0.398 nan 8.360 nan 0.000 0.478 104 L N -0.200 121.058 121.223 0.057 0.000 2.044 104 L HA 0.070 4.389 4.340 -0.035 0.000 0.205 104 L C 1.239 178.134 176.870 0.041 0.000 1.075 104 L CA 0.889 55.764 54.840 0.060 0.000 0.747 104 L CB -0.171 41.917 42.059 0.047 0.000 0.903 104 L HN 0.352 nan 8.230 nan 0.000 0.435 105 G N -0.828 107.985 108.800 0.021 0.000 2.462 105 G HA2 -0.163 3.776 3.960 -0.035 0.000 0.685 105 G HA3 -0.163 3.776 3.960 -0.035 0.000 0.685 105 G C -0.765 174.144 174.900 0.016 0.000 1.295 105 G CA -0.271 44.839 45.100 0.017 0.000 0.941 105 G HN 0.078 nan 8.290 nan 0.000 0.554 106 D N -0.677 119.732 120.400 0.014 0.000 2.363 106 D HA 0.120 4.739 4.640 -0.035 0.000 0.214 106 D C 1.283 177.596 176.300 0.021 0.000 1.093 106 D CA 0.367 54.376 54.000 0.015 0.000 0.837 106 D CB 0.722 41.527 40.800 0.009 0.000 0.948 106 D HN 0.387 nan 8.370 nan 0.000 0.507 107 D N 0.417 120.832 120.400 0.025 0.000 2.137 107 D HA -0.084 4.535 4.640 -0.035 0.000 0.202 107 D C 1.386 177.707 176.300 0.035 0.000 0.970 107 D CA 0.560 54.576 54.000 0.027 0.000 0.837 107 D CB 0.377 41.193 40.800 0.026 0.000 0.981 107 D HN 0.242 nan 8.370 nan 0.000 0.475 108 C N -1.064 118.265 119.300 0.048 0.000 2.672 108 C HA 0.447 4.886 4.460 -0.035 0.000 0.317 108 C C 1.572 176.604 174.990 0.071 0.000 2.142 108 C CA -0.469 58.588 59.018 0.065 0.000 1.910 108 C CB -0.458 27.340 27.740 0.096 0.000 1.919 108 C HN 0.221 nan 8.230 nan 0.000 0.515 109 N N -2.219 116.542 118.700 0.101 0.000 2.382 109 N HA 0.164 4.883 4.740 -0.035 0.000 0.200 109 N C 1.163 176.776 175.510 0.171 0.000 1.122 109 N CA 0.021 53.133 53.050 0.104 0.000 0.870 109 N CB -0.061 38.477 38.487 0.085 0.000 1.176 109 N HN 0.642 nan 8.380 nan 0.000 0.474 110 F N 1.852 121.808 119.950 0.011 0.000 2.146 110 F HA 0.120 4.626 4.527 -0.035 0.000 0.298 110 F C 2.123 177.937 175.800 0.023 0.000 1.096 110 F CA 1.352 59.360 58.000 0.012 0.000 1.275 110 F CB -0.856 38.148 39.000 0.007 0.000 1.008 110 F HN -0.020 nan 8.300 nan 0.000 0.480 111 G N 1.381 110.178 108.800 -0.005 0.000 2.514 111 G HA2 -0.244 3.695 3.960 -0.035 0.000 0.217 111 G HA3 -0.244 3.695 3.960 -0.035 0.000 0.217 111 G C -0.603 174.243 174.900 -0.089 0.000 1.198 111 G CA 1.058 46.096 45.100 -0.103 0.000 0.780 111 G HN 0.344 nan 8.290 nan 0.000 0.565 112 P HA -0.027 nan 4.420 nan 0.000 0.218 112 P C 2.049 179.339 177.300 -0.015 0.000 1.149 112 P CA 1.883 64.974 63.100 -0.014 0.000 0.817 112 P CB -0.147 31.559 31.700 0.010 0.000 0.785 113 A N 0.583 123.407 122.820 0.006 0.000 1.883 113 A HA -0.159 4.140 4.320 -0.035 0.000 0.217 113 A C 2.450 180.018 177.584 -0.025 0.000 1.186 113 A CA 1.508 53.564 52.037 0.032 0.000 0.624 113 A CB -1.704 17.377 19.000 0.135 0.000 0.822 113 A HN 0.120 nan 8.150 nan 0.000 0.444 114 L N -0.672 120.466 121.223 -0.143 0.000 2.079 114 L HA -0.163 4.156 4.340 -0.035 0.000 0.210 114 L C 2.790 179.610 176.870 -0.083 0.000 1.081 114 L CA 1.043 55.778 54.840 -0.174 0.000 0.752 114 L CB -0.696 41.154 42.059 -0.347 0.000 0.896 114 L HN 0.524 nan 8.230 nan 0.000 0.433 115 G N -0.523 108.236 108.800 -0.069 0.000 2.418 115 G HA2 -0.215 3.724 3.960 -0.035 0.000 0.217 115 G HA3 -0.215 3.724 3.960 -0.035 0.000 0.217 115 G C 1.403 176.291 174.900 -0.020 0.000 1.158 115 G CA 0.523 45.600 45.100 -0.039 0.000 0.771 115 G HN 0.415 nan 8.290 nan 0.000 0.545 116 E N -0.015 120.177 120.200 -0.013 0.000 2.031 116 E HA -0.090 4.239 4.350 -0.035 0.000 0.193 116 E C 2.717 179.319 176.600 0.002 0.000 0.994 116 E CA 1.125 57.524 56.400 -0.001 0.000 0.800 116 E CB -0.220 29.485 29.700 0.008 0.000 0.752 116 E HN 0.286 nan 8.360 nan 0.000 0.447 117 V N 1.071 120.988 119.914 0.005 0.000 2.515 117 V HA -0.157 3.942 4.120 -0.035 0.000 0.250 117 V C 2.314 178.412 176.094 0.007 0.000 1.058 117 V CA 1.824 64.131 62.300 0.012 0.000 1.064 117 V CB -0.887 30.950 31.823 0.024 0.000 0.675 117 V HN 0.406 nan 8.190 nan 0.000 0.461 118 G N -0.267 108.531 108.800 -0.002 0.000 2.446 118 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.217 118 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.217 118 G C 1.465 176.366 174.900 0.001 0.000 1.168 118 G CA 0.661 45.760 45.100 -0.001 0.000 0.771 118 G HN 0.466 nan 8.290 nan 0.000 0.551 119 E N 0.905 121.104 120.200 -0.002 0.000 2.118 119 E HA -0.104 4.225 4.350 -0.035 0.000 0.195 119 E C 2.905 179.507 176.600 0.004 0.000 0.992 119 E CA 1.031 57.430 56.400 -0.000 0.000 0.804 119 E CB -0.498 29.201 29.700 -0.002 0.000 0.741 119 E HN 0.383 nan 8.360 nan 0.000 0.458 120 A N 1.027 123.850 122.820 0.005 0.000 1.933 120 A HA -0.158 4.141 4.320 -0.035 0.000 0.218 120 A C 2.167 179.757 177.584 0.010 0.000 1.175 120 A CA 1.342 53.383 52.037 0.007 0.000 0.628 120 A CB -0.286 18.719 19.000 0.008 0.000 0.814 120 A HN 0.110 nan 8.150 nan 0.000 0.444 121 M N -0.944 118.665 119.600 0.014 0.000 2.175 121 M HA -0.055 4.404 4.480 -0.035 0.000 0.264 121 M C 2.177 178.488 176.300 0.019 0.000 1.063 121 M CA 1.421 56.732 55.300 0.019 0.000 1.119 121 M CB -1.181 31.432 32.600 0.022 0.000 1.377 121 M HN 0.516 nan 8.290 nan 0.000 0.415 122 R N 0.476 120.984 120.500 0.014 0.000 2.081 122 R HA -0.150 4.169 4.340 -0.035 0.000 0.235 122 R C 1.937 178.246 176.300 0.014 0.000 1.131 122 R CA 1.541 57.648 56.100 0.012 0.000 0.960 122 R CB -0.014 30.289 30.300 0.006 0.000 0.856 122 R HN 0.456 nan 8.270 nan 0.000 0.436 123 E N 0.199 120.406 120.200 0.012 0.000 2.153 123 E HA -0.181 4.148 4.350 -0.035 0.000 0.194 123 E C 1.979 178.592 176.600 0.022 0.000 0.988 123 E CA 0.936 57.343 56.400 0.013 0.000 0.811 123 E CB 0.006 29.710 29.700 0.007 0.000 0.746 123 E HN 0.368 nan 8.360 nan 0.000 0.466 124 L N 0.262 121.501 121.223 0.026 0.000 2.217 124 L HA -0.102 4.217 4.340 -0.035 0.000 0.211 124 L C 2.554 179.468 176.870 0.073 0.000 1.107 124 L CA 0.494 55.362 54.840 0.047 0.000 0.783 124 L CB -0.147 41.936 42.059 0.041 0.000 0.919 124 L HN 0.107 nan 8.230 nan 0.000 0.442 125 S N -0.594 115.133 115.700 0.044 0.000 2.406 125 S HA -0.135 4.314 4.470 -0.035 0.000 0.228 125 S C 1.857 176.474 174.600 0.027 0.000 1.020 125 S CA 0.904 59.123 58.200 0.032 0.000 0.965 125 S CB 0.006 63.218 63.200 0.020 0.000 0.798 125 S HN 0.348 nan 8.310 nan 0.000 0.488 126 E N 0.972 121.189 120.200 0.029 0.000 2.047 126 E HA -0.064 4.265 4.350 -0.035 0.000 0.191 126 E C 2.289 178.911 176.600 0.038 0.000 0.987 126 E CA 1.113 57.528 56.400 0.024 0.000 0.799 126 E CB -0.834 28.878 29.700 0.020 0.000 0.752 126 E HN 0.431 nan 8.360 nan 0.000 0.449 127 V N 1.823 121.779 119.914 0.070 0.000 2.407 127 V HA -0.231 3.868 4.120 -0.035 0.000 0.248 127 V C 2.409 178.591 176.094 0.146 0.000 1.055 127 V CA 1.773 64.149 62.300 0.128 0.000 1.049 127 V CB -0.495 31.420 31.823 0.154 0.000 0.662 127 V HN 0.142 nan 8.190 nan 0.000 0.455 128 K N 0.784 121.243 120.400 0.099 0.000 2.057 128 K HA -0.179 4.120 4.320 -0.035 0.000 0.207 128 K C 1.758 178.276 176.600 -0.136 0.000 1.049 128 K CA 1.725 57.943 56.287 -0.115 0.000 0.931 128 K CB -0.715 31.741 32.500 -0.073 0.000 0.714 128 K HN 0.388 nan 8.250 nan 0.000 0.440 129 D N -0.142 120.225 120.400 -0.055 0.000 2.106 129 D HA -0.145 4.474 4.640 -0.035 0.000 0.191 129 D C 1.887 178.157 176.300 -0.049 0.000 0.997 129 D CA 1.570 55.542 54.000 -0.047 0.000 0.834 129 D CB -0.366 40.423 40.800 -0.018 0.000 0.956 129 D HN 0.185 nan 8.370 nan 0.000 0.448 130 S N 0.212 115.897 115.700 -0.026 0.000 2.359 130 S HA -0.161 4.288 4.470 -0.035 0.000 0.224 130 S C 1.864 176.439 174.600 -0.041 0.000 1.035 130 S CA 0.551 58.743 58.200 -0.014 0.000 1.018 130 S CB -0.345 62.866 63.200 0.019 0.000 0.876 130 S HN 0.201 nan 8.310 nan 0.000 0.448 131 L N 2.469 123.632 121.223 -0.099 0.000 1.990 131 L HA -0.187 4.132 4.340 -0.035 0.000 0.213 131 L C 1.583 178.369 176.870 -0.139 0.000 1.072 131 L CA 2.065 56.802 54.840 -0.172 0.000 0.755 131 L CB -0.961 40.809 42.059 -0.480 0.000 0.889 131 L HN 0.108 nan 8.230 nan 0.000 0.432 132 D N -0.336 119.968 120.400 -0.160 0.000 2.123 132 D HA -0.218 4.401 4.640 -0.035 0.000 0.196 132 D C 2.324 178.595 176.300 -0.048 0.000 0.992 132 D CA 1.974 55.907 54.000 -0.111 0.000 0.833 132 D CB -0.219 40.516 40.800 -0.108 0.000 0.954 132 D HN 0.467 nan 8.370 nan 0.000 0.455 133 I N 0.760 121.308 120.570 -0.037 0.000 2.233 133 I HA -0.178 3.971 4.170 -0.035 0.000 0.243 133 I C 2.188 178.310 176.117 0.007 0.000 1.093 133 I CA 0.920 62.214 61.300 -0.010 0.000 1.380 133 I CB -0.004 37.991 38.000 -0.008 0.000 1.067 133 I HN -0.095 nan 8.210 nan 0.000 0.413 134 E N 0.300 120.503 120.200 0.005 0.000 2.152 134 E HA -0.109 4.220 4.350 -0.035 0.000 0.192 134 E C 2.364 178.992 176.600 0.047 0.000 0.983 134 E CA 0.895 57.309 56.400 0.024 0.000 0.818 134 E CB -0.201 29.512 29.700 0.022 0.000 0.758 134 E HN 0.302 nan 8.360 nan 0.000 0.467 135 V N 1.429 121.368 119.914 0.041 0.000 2.379 135 V HA -0.213 3.886 4.120 -0.035 0.000 0.245 135 V C 2.415 178.596 176.094 0.145 0.000 1.044 135 V CA 1.645 64.002 62.300 0.094 0.000 1.036 135 V CB -0.335 31.531 31.823 0.071 0.000 0.664 135 V HN 0.140 nan 8.190 nan 0.000 0.453 136 K N 0.840 121.290 120.400 0.082 0.000 2.032 136 K HA -0.248 4.051 4.320 -0.035 0.000 0.209 136 K C 2.154 178.793 176.600 0.066 0.000 1.048 136 K CA 2.089 58.417 56.287 0.069 0.000 0.927 136 K CB -0.437 32.082 32.500 0.031 0.000 0.712 136 K HN 0.395 nan 8.250 nan 0.000 0.441 137 Q N 0.215 120.049 119.800 0.057 0.000 2.172 137 Q HA 0.005 4.324 4.340 -0.035 0.000 0.200 137 Q C 0.598 176.638 176.000 0.067 0.000 0.964 137 Q CA 1.842 57.675 55.803 0.050 0.000 0.855 137 Q CB 0.030 28.790 28.738 0.037 0.000 0.918 137 Q HN 0.508 nan 8.270 nan 0.000 0.444 138 N N -1.433 117.328 118.700 0.100 0.000 2.205 138 N HA 0.177 4.896 4.740 -0.035 0.000 0.201 138 N C -0.216 175.425 175.510 0.219 0.000 1.128 138 N CA 0.044 53.168 53.050 0.122 0.000 0.867 138 N CB 0.517 39.065 38.487 0.102 0.000 0.996 138 N HN 0.184 nan 8.380 nan 0.000 0.503 139 F N -0.224 119.739 119.950 0.021 0.000 2.102 139 F HA 0.422 4.927 4.527 -0.037 0.000 0.254 139 F C 1.317 177.130 175.800 0.022 0.000 0.975 139 F CA -0.105 57.910 58.000 0.024 0.000 1.176 139 F CB -0.256 38.763 39.000 0.031 0.000 1.358 139 F HN -0.195 nan 8.300 nan 0.000 0.728 140 I N 1.236 121.811 120.570 0.008 0.000 2.113 140 I HA -0.281 3.868 4.170 -0.035 0.000 0.238 140 I C 1.866 177.919 176.117 -0.106 0.000 1.070 140 I CA 1.875 63.105 61.300 -0.117 0.000 1.332 140 I CB -0.477 37.535 38.000 0.020 0.000 1.044 140 I HN 0.204 nan 8.210 nan 0.000 0.402 141 D N 0.634 121.013 120.400 -0.035 0.000 2.097 141 D HA -0.128 4.491 4.640 -0.035 0.000 0.195 141 D C -0.337 175.939 176.300 -0.040 0.000 0.989 141 D CA 1.538 55.521 54.000 -0.028 0.000 0.827 141 D CB -1.756 39.042 40.800 -0.002 0.000 0.966 141 D HN 0.261 nan 8.370 nan 0.000 0.456 142 P HA -0.097 nan 4.420 nan 0.000 0.216 142 P C 1.857 179.115 177.300 -0.069 0.000 1.153 142 P CA 0.794 63.873 63.100 -0.035 0.000 0.858 142 P CB -0.032 31.660 31.700 -0.012 0.000 0.789 143 L N -1.209 119.923 121.223 -0.153 0.000 2.056 143 L HA -0.210 4.109 4.340 -0.035 0.000 0.207 143 L C 2.696 179.521 176.870 -0.075 0.000 1.078 143 L CA 1.476 56.215 54.840 -0.170 0.000 0.749 143 L CB -0.878 40.969 42.059 -0.352 0.000 0.901 143 L HN -0.016 nan 8.230 nan 0.000 0.433 144 Q N 0.780 120.534 119.800 -0.077 0.000 2.084 144 Q HA -0.237 4.082 4.340 -0.035 0.000 0.202 144 Q C 1.842 177.856 176.000 0.023 0.000 0.978 144 Q CA 2.172 57.955 55.803 -0.034 0.000 0.844 144 Q CB -0.228 28.482 28.738 -0.047 0.000 0.898 144 Q HN 0.384 nan 8.270 nan 0.000 0.426 145 N N -0.712 117.991 118.700 0.004 0.000 2.058 145 N HA -0.178 4.541 4.740 -0.035 0.000 0.191 145 N C 1.521 177.045 175.510 0.023 0.000 1.037 145 N CA 1.432 54.490 53.050 0.014 0.000 0.848 145 N CB -0.432 38.056 38.487 0.003 0.000 1.021 145 N HN 0.343 nan 8.380 nan 0.000 0.422 146 L N 0.445 121.677 121.223 0.016 0.000 2.042 146 L HA -0.185 4.134 4.340 -0.035 0.000 0.210 146 L C 2.308 179.196 176.870 0.030 0.000 1.076 146 L CA 1.911 56.760 54.840 0.014 0.000 0.749 146 L CB -1.145 40.916 42.059 0.003 0.000 0.893 146 L HN 0.452 nan 8.230 nan 0.000 0.432 147 H N -0.891 118.157 119.070 -0.036 0.000 2.395 147 H HA -0.090 4.446 4.556 -0.033 0.000 0.299 147 H C 1.341 176.657 175.328 -0.021 0.000 1.070 147 H CA 1.757 57.788 56.048 -0.029 0.000 1.356 147 H CB 0.206 29.946 29.762 -0.037 0.000 1.401 147 H HN 0.435 nan 8.280 nan 0.000 0.524 148 D N 0.104 120.590 120.400 0.143 0.000 2.213 148 D HA -0.045 4.574 4.640 -0.035 0.000 0.205 148 D C 2.062 178.365 176.300 0.004 0.000 0.961 148 D CA 0.613 54.667 54.000 0.089 0.000 0.853 148 D CB 0.631 41.489 40.800 0.098 0.000 0.967 148 D HN 0.387 nan 8.370 nan 0.000 0.496 149 K N 0.395 120.795 120.400 -0.001 0.000 2.409 149 K HA -0.029 4.270 4.320 -0.035 0.000 0.237 149 K C 1.334 177.919 176.600 -0.025 0.000 1.083 149 K CA -0.003 56.277 56.287 -0.012 0.000 0.914 149 K CB 0.322 32.821 32.500 -0.002 0.000 1.300 149 K HN -0.290 nan 8.250 nan 0.000 0.454 150 D N 1.622 122.013 120.400 -0.016 0.000 2.205 150 D HA -0.254 4.365 4.640 -0.035 0.000 0.190 150 D C 2.054 178.337 176.300 -0.029 0.000 1.002 150 D CA 1.784 55.776 54.000 -0.015 0.000 0.848 150 D CB -0.417 40.380 40.800 -0.005 0.000 0.975 150 D HN 0.260 nan 8.370 nan 0.000 0.449 151 L N 0.264 121.458 121.223 -0.049 0.000 2.127 151 L HA -0.170 4.149 4.340 -0.035 0.000 0.211 151 L C 2.745 179.560 176.870 -0.091 0.000 1.089 151 L CA 0.920 55.718 54.840 -0.071 0.000 0.757 151 L CB -0.297 41.697 42.059 -0.107 0.000 0.899 151 L HN 0.003 nan 8.230 nan 0.000 0.434 152 R N 0.141 120.574 120.500 -0.111 0.000 2.090 152 R HA -0.132 4.187 4.340 -0.035 0.000 0.228 152 R C 2.122 178.387 176.300 -0.058 0.000 1.110 152 R CA 1.151 57.190 56.100 -0.101 0.000 0.973 152 R CB 0.073 30.311 30.300 -0.103 0.000 0.869 152 R HN 0.418 nan 8.270 nan 0.000 0.440 153 E N 0.287 120.462 120.200 -0.043 0.000 2.047 153 E HA -0.170 4.159 4.350 -0.035 0.000 0.191 153 E C 2.055 178.643 176.600 -0.020 0.000 0.987 153 E CA 1.402 57.783 56.400 -0.031 0.000 0.799 153 E CB -0.097 29.589 29.700 -0.022 0.000 0.752 153 E HN 0.368 nan 8.360 nan 0.000 0.449 154 I N 1.192 121.759 120.570 -0.005 0.000 2.163 154 I HA -0.318 3.831 4.170 -0.035 0.000 0.243 154 I C 2.767 178.898 176.117 0.023 0.000 1.085 154 I CA 1.211 62.525 61.300 0.024 0.000 1.347 154 I CB -0.321 37.697 38.000 0.029 0.000 1.044 154 I HN 0.102 nan 8.210 nan 0.000 0.408 155 Q N 0.941 120.740 119.800 -0.002 0.000 2.045 155 Q HA -0.252 4.067 4.340 -0.035 0.000 0.206 155 Q C 2.356 178.350 176.000 -0.010 0.000 0.991 155 Q CA 2.671 58.471 55.803 -0.005 0.000 0.851 155 Q CB -0.453 28.266 28.738 -0.031 0.000 0.911 155 Q HN 0.368 nan 8.270 nan 0.000 0.418 156 S N -1.051 114.633 115.700 -0.027 0.000 2.368 156 S HA -0.113 4.336 4.470 -0.035 0.000 0.225 156 S C 1.887 176.454 174.600 -0.055 0.000 1.030 156 S CA 1.280 59.457 58.200 -0.038 0.000 0.999 156 S CB -0.588 62.585 63.200 -0.046 0.000 0.844 156 S HN 0.570 nan 8.310 nan 0.000 0.459 157 A N 1.264 124.047 122.820 -0.061 0.000 1.933 157 A HA 0.076 4.375 4.320 -0.035 0.000 0.218 157 A C 2.198 179.727 177.584 -0.091 0.000 1.175 157 A CA 1.289 53.250 52.037 -0.126 0.000 0.628 157 A CB -0.712 18.277 19.000 -0.018 0.000 0.814 157 A HN 0.575 nan 8.150 nan 0.000 0.444 158 L N -0.549 120.696 121.223 0.036 0.000 2.056 158 L HA -0.217 4.102 4.340 -0.035 0.000 0.207 158 L C 2.920 179.751 176.870 -0.065 0.000 1.078 158 L CA 1.086 55.970 54.840 0.073 0.000 0.749 158 L CB -0.543 41.595 42.059 0.133 0.000 0.901 158 L HN 0.422 nan 8.230 nan 0.000 0.433 159 Q N -0.661 119.108 119.800 -0.052 0.000 2.030 159 Q HA -0.272 4.047 4.340 -0.035 0.000 0.204 159 Q C 2.135 178.061 176.000 -0.124 0.000 0.986 159 Q CA 1.766 57.526 55.803 -0.072 0.000 0.843 159 Q CB -0.960 27.752 28.738 -0.043 0.000 0.904 159 Q HN 0.586 nan 8.270 nan 0.000 0.420 160 H N 0.941 119.874 119.070 -0.228 0.000 2.265 160 H HA -0.183 4.352 4.556 -0.035 0.000 0.295 160 H C 1.924 177.069 175.328 -0.305 0.000 1.084 160 H CA 1.995 57.876 56.048 -0.279 0.000 1.261 160 H CB 0.004 29.544 29.762 -0.370 0.000 1.360 160 H HN 0.363 nan 8.280 nan 0.000 0.487 161 H N 0.359 119.350 119.070 -0.132 0.000 2.421 161 H HA -0.084 4.451 4.556 -0.035 0.000 0.298 161 H C 2.881 177.857 175.328 -0.586 0.000 1.087 161 H CA 0.910 56.749 56.048 -0.348 0.000 1.330 161 H CB -0.279 29.215 29.762 -0.445 0.000 1.388 161 H HN 0.344 nan 8.280 nan 0.000 0.526 162 L N 0.576 121.508 121.223 -0.486 0.000 2.017 162 L HA -0.185 4.134 4.340 -0.035 0.000 0.208 162 L C 2.519 179.259 176.870 -0.218 0.000 1.073 162 L CA 1.323 55.932 54.840 -0.384 0.000 0.745 162 L CB -0.148 41.767 42.059 -0.240 0.000 0.894 162 L HN 0.183 nan 8.230 nan 0.000 0.432 163 K N -0.268 120.002 120.400 -0.216 0.000 2.057 163 K HA -0.229 4.070 4.320 -0.035 0.000 0.206 163 K C 2.131 178.629 176.600 -0.170 0.000 1.050 163 K CA 1.222 57.407 56.287 -0.170 0.000 0.935 163 K CB -0.092 32.300 32.500 -0.181 0.000 0.715 163 K HN 0.166 nan 8.250 nan 0.000 0.439 164 K N 1.163 121.410 120.400 -0.254 0.000 2.032 164 K HA -0.184 4.115 4.320 -0.035 0.000 0.209 164 K C 2.192 178.749 176.600 -0.071 0.000 1.048 164 K CA 1.063 57.241 56.287 -0.183 0.000 0.927 164 K CB -0.140 32.226 32.500 -0.224 0.000 0.712 164 K HN -0.024 nan 8.250 nan 0.000 0.441 165 L N 2.044 123.222 121.223 -0.074 0.000 2.013 165 L HA -0.219 4.100 4.340 -0.035 0.000 0.212 165 L C 2.287 179.186 176.870 0.048 0.000 1.073 165 L CA 2.170 57.017 54.840 0.011 0.000 0.753 165 L CB -0.654 41.406 42.059 0.003 0.000 0.890 165 L HN 0.352 nan 8.230 nan 0.000 0.432 166 E N -1.265 118.943 120.200 0.013 0.000 2.106 166 E HA -0.148 4.181 4.350 -0.035 0.000 0.192 166 E C 2.114 178.739 176.600 0.042 0.000 0.984 166 E CA 1.000 57.422 56.400 0.038 0.000 0.806 166 E CB -0.489 29.220 29.700 0.015 0.000 0.750 166 E HN 0.579 nan 8.360 nan 0.000 0.458 167 G N 0.856 109.661 108.800 0.010 0.000 2.440 167 G HA2 -0.289 3.650 3.960 -0.035 0.000 0.218 167 G HA3 -0.289 3.650 3.960 -0.035 0.000 0.218 167 G C 1.650 176.584 174.900 0.056 0.000 1.154 167 G CA 0.863 45.971 45.100 0.013 0.000 0.767 167 G HN 0.193 nan 8.290 nan 0.000 0.552 168 R N -0.363 120.181 120.500 0.073 0.000 2.090 168 R HA 0.100 4.419 4.340 -0.035 0.000 0.228 168 R C 2.623 179.025 176.300 0.169 0.000 1.110 168 R CA 0.888 57.059 56.100 0.118 0.000 0.973 168 R CB -0.275 30.094 30.300 0.115 0.000 0.869 168 R HN 0.292 nan 8.270 nan 0.000 0.440 169 R N 1.195 121.786 120.500 0.152 0.000 2.091 169 R HA -0.126 4.193 4.340 -0.035 0.000 0.238 169 R C 2.039 178.468 176.300 0.215 0.000 1.136 169 R CA 1.372 57.574 56.100 0.169 0.000 0.959 169 R CB -0.230 30.152 30.300 0.135 0.000 0.856 169 R HN 0.178 nan 8.270 nan 0.000 0.437 170 L N 0.508 121.840 121.223 0.183 0.000 2.005 170 L HA -0.180 4.139 4.340 -0.035 0.000 0.207 170 L C 2.119 179.154 176.870 0.276 0.000 1.072 170 L CA 1.286 56.266 54.840 0.233 0.000 0.744 170 L CB -0.600 41.550 42.059 0.151 0.000 0.895 170 L HN 0.236 nan 8.230 nan 0.000 0.433 171 D N -0.029 120.480 120.400 0.182 0.000 2.116 171 D HA -0.261 4.358 4.640 -0.035 0.000 0.193 171 D C 1.939 178.345 176.300 0.177 0.000 0.998 171 D CA 1.529 55.621 54.000 0.154 0.000 0.836 171 D CB -0.279 40.589 40.800 0.114 0.000 0.951 171 D HN 0.219 nan 8.370 nan 0.000 0.449 172 F N 1.535 121.535 119.950 0.084 0.000 2.134 172 F HA -0.180 4.326 4.527 -0.035 0.000 0.299 172 F C 2.025 177.852 175.800 0.045 0.000 1.097 172 F CA 1.573 59.605 58.000 0.053 0.000 1.264 172 F CB -0.157 38.862 39.000 0.032 0.000 1.001 172 F HN -0.184 nan 8.300 nan 0.000 0.479 173 D N -1.206 119.275 120.400 0.136 0.000 2.144 173 D HA -0.238 4.381 4.640 -0.035 0.000 0.199 173 D C 1.974 178.163 176.300 -0.185 0.000 0.984 173 D CA 1.539 55.523 54.000 -0.026 0.000 0.834 173 D CB -0.326 40.496 40.800 0.038 0.000 0.955 173 D HN 0.401 nan 8.370 nan 0.000 0.465 174 Y N 0.418 120.673 120.300 -0.076 0.000 2.395 174 Y HA 0.064 4.593 4.550 -0.035 0.000 0.293 174 Y C 2.276 178.101 175.900 -0.125 0.000 1.123 174 Y CA 0.763 58.816 58.100 -0.078 0.000 1.227 174 Y CB -0.065 38.370 38.460 -0.041 0.000 1.012 174 Y HN -0.090 nan 8.280 nan 0.000 0.552 175 K N 0.974 121.330 120.400 -0.074 0.000 2.057 175 K HA -0.217 4.082 4.320 -0.035 0.000 0.206 175 K C 2.247 178.698 176.600 -0.249 0.000 1.050 175 K CA 1.401 57.596 56.287 -0.154 0.000 0.935 175 K CB -0.082 32.294 32.500 -0.208 0.000 0.715 175 K HN 0.188 nan 8.250 nan 0.000 0.439 176 K N 1.094 121.255 120.400 -0.398 0.000 2.057 176 K HA -0.180 4.119 4.320 -0.035 0.000 0.207 176 K C 1.805 178.272 176.600 -0.221 0.000 1.049 176 K CA 1.635 57.706 56.287 -0.360 0.000 0.931 176 K CB 0.053 32.301 32.500 -0.421 0.000 0.714 176 K HN 0.063 nan 8.250 nan 0.000 0.440 177 K N 0.220 120.492 120.400 -0.214 0.000 2.057 177 K HA -0.143 4.156 4.320 -0.035 0.000 0.206 177 K C 2.369 178.902 176.600 -0.113 0.000 1.050 177 K CA 1.250 57.434 56.287 -0.171 0.000 0.935 177 K CB -0.141 32.210 32.500 -0.247 0.000 0.715 177 K HN 0.151 nan 8.250 nan 0.000 0.439 178 R N 1.459 121.903 120.500 -0.092 0.000 2.120 178 R HA -0.162 4.157 4.340 -0.035 0.000 0.234 178 R C 1.656 177.915 176.300 -0.068 0.000 1.123 178 R CA 1.846 57.914 56.100 -0.053 0.000 0.975 178 R CB 0.205 30.491 30.300 -0.024 0.000 0.866 178 R HN 0.356 nan 8.270 nan 0.000 0.446 179 Q N -2.591 117.147 119.800 -0.102 0.000 2.140 179 Q HA 0.275 4.594 4.340 -0.035 0.000 0.227 179 Q C 0.991 176.901 176.000 -0.150 0.000 0.798 179 Q CA 0.186 55.923 55.803 -0.109 0.000 0.987 179 Q CB 1.266 29.940 28.738 -0.107 0.000 1.161 179 Q HN 0.283 nan 8.270 nan 0.000 0.480 180 G N 2.877 111.582 108.800 -0.158 0.000 5.431 180 G HA2 -0.429 3.510 3.960 -0.035 0.000 0.322 180 G HA3 -0.429 3.510 3.960 -0.035 0.000 0.322 180 G C 0.158 174.857 174.900 -0.334 0.000 1.370 180 G CA 0.700 45.688 45.100 -0.187 0.000 0.963 180 G HN 0.378 nan 8.290 nan 0.000 0.797 181 K N 1.181 121.276 120.400 -0.508 0.000 2.211 181 K HA 0.653 4.952 4.320 -0.035 0.000 0.275 181 K C -0.184 176.267 176.600 -0.248 0.000 1.024 181 K CA -0.663 55.301 56.287 -0.539 0.000 0.887 181 K CB 0.440 32.499 32.500 -0.736 0.000 1.084 181 K HN 0.366 nan 8.250 nan 0.000 0.463 182 I N 6.534 127.009 120.570 -0.158 0.000 2.392 182 I HA 0.263 4.412 4.170 -0.035 0.000 0.295 182 I C -2.010 174.088 176.117 -0.032 0.000 0.985 182 I CA -2.813 58.430 61.300 -0.095 0.000 1.221 182 I CB 1.635 39.578 38.000 -0.094 0.000 1.366 182 I HN 0.511 nan 8.210 nan 0.000 0.467 183 P HA -0.040 nan 4.420 nan 0.000 0.265 183 P C 0.058 177.374 177.300 0.027 0.000 1.187 183 P CA 0.082 63.183 63.100 0.002 0.000 0.766 183 P CB 0.515 32.215 31.700 0.001 0.000 0.820 184 D N 2.410 122.827 120.400 0.028 0.000 2.158 184 D HA -0.194 4.425 4.640 -0.035 0.000 0.197 184 D C 1.651 177.975 176.300 0.040 0.000 0.995 184 D CA 1.332 55.354 54.000 0.036 0.000 0.846 184 D CB -0.064 40.754 40.800 0.029 0.000 0.941 184 D HN 0.592 nan 8.370 nan 0.000 0.456 185 E N 1.282 121.503 120.200 0.034 0.000 2.107 185 E HA -0.168 4.161 4.350 -0.035 0.000 0.191 185 E C 1.609 178.239 176.600 0.049 0.000 0.982 185 E CA 0.802 57.224 56.400 0.036 0.000 0.809 185 E CB -0.573 29.143 29.700 0.028 0.000 0.756 185 E HN 0.385 nan 8.360 nan 0.000 0.459 186 E N 0.806 121.039 120.200 0.056 0.000 2.208 186 E HA 0.013 4.342 4.350 -0.035 0.000 0.193 186 E C 2.356 179.032 176.600 0.127 0.000 0.988 186 E CA 0.408 56.856 56.400 0.080 0.000 0.828 186 E CB -0.041 29.699 29.700 0.065 0.000 0.763 186 E HN 0.241 nan 8.360 nan 0.000 0.478 187 L N 0.472 121.768 121.223 0.121 0.000 2.093 187 L HA -0.137 4.182 4.340 -0.035 0.000 0.208 187 L C 2.521 179.434 176.870 0.072 0.000 1.085 187 L CA 1.011 55.935 54.840 0.141 0.000 0.755 187 L CB -0.282 41.845 42.059 0.112 0.000 0.904 187 L HN 0.066 nan 8.230 nan 0.000 0.435 188 R N -0.252 120.283 120.500 0.057 0.000 2.081 188 R HA -0.168 4.151 4.340 -0.035 0.000 0.235 188 R C 2.309 178.635 176.300 0.045 0.000 1.131 188 R CA 1.306 57.430 56.100 0.040 0.000 0.960 188 R CB -0.221 30.100 30.300 0.036 0.000 0.856 188 R HN 0.498 nan 8.270 nan 0.000 0.436 189 Q N -0.072 119.763 119.800 0.058 0.000 2.079 189 Q HA -0.091 4.228 4.340 -0.035 0.000 0.200 189 Q C 2.204 178.244 176.000 0.068 0.000 0.974 189 Q CA 1.442 57.282 55.803 0.062 0.000 0.840 189 Q CB -0.122 28.657 28.738 0.069 0.000 0.898 189 Q HN 0.339 nan 8.270 nan 0.000 0.430 190 A N 1.075 123.939 122.820 0.073 0.000 1.902 190 A HA -0.166 4.133 4.320 -0.035 0.000 0.217 190 A C 2.077 179.656 177.584 -0.009 0.000 1.181 190 A CA 1.172 53.225 52.037 0.027 0.000 0.623 190 A CB -0.687 18.286 19.000 -0.045 0.000 0.818 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 L N -0.683 120.530 121.223 -0.015 0.000 2.093 191 L HA -0.147 4.172 4.340 -0.035 0.000 0.208 191 L C 2.628 179.555 176.870 0.096 0.000 1.085 191 L CA 1.074 55.927 54.840 0.021 0.000 0.755 191 L CB -0.516 41.541 42.059 -0.002 0.000 0.904 191 L HN 0.368 nan 8.230 nan 0.000 0.435 192 E N 0.588 120.829 120.200 0.068 0.000 2.072 192 E HA -0.189 4.140 4.350 -0.035 0.000 0.191 192 E C 2.146 178.788 176.600 0.070 0.000 0.985 192 E CA 1.112 57.549 56.400 0.062 0.000 0.801 192 E CB -0.062 29.666 29.700 0.046 0.000 0.750 192 E HN 0.476 nan 8.360 nan 0.000 0.452 193 K N 0.025 120.475 120.400 0.084 0.000 2.097 193 K HA -0.106 4.193 4.320 -0.035 0.000 0.205 193 K C 2.062 178.721 176.600 0.099 0.000 1.050 193 K CA 0.870 57.207 56.287 0.084 0.000 0.938 193 K CB -0.260 32.296 32.500 0.092 0.000 0.718 193 K HN 0.025 nan 8.250 nan 0.000 0.442 194 F N 2.339 122.282 119.950 -0.011 0.000 2.186 194 F HA -0.199 4.307 4.527 -0.035 0.000 0.299 194 F C 1.795 177.595 175.800 -0.000 0.000 1.090 194 F CA 1.580 59.574 58.000 -0.011 0.000 1.307 194 F CB -0.162 38.806 39.000 -0.052 0.000 1.019 194 F HN 0.015 nan 8.300 nan 0.000 0.489 195 D N -0.143 120.282 120.400 0.043 0.000 2.117 195 D HA -0.167 4.452 4.640 -0.035 0.000 0.198 195 D C 2.051 178.292 176.300 -0.099 0.000 0.982 195 D CA 1.537 55.513 54.000 -0.039 0.000 0.828 195 D CB -0.067 40.754 40.800 0.035 0.000 0.967 195 D HN 0.440 nan 8.370 nan 0.000 0.464 196 E N -0.251 119.917 120.200 -0.054 0.000 2.049 196 E HA -0.186 4.143 4.350 -0.035 0.000 0.198 196 E C 2.218 178.761 176.600 -0.095 0.000 1.007 196 E CA 1.378 57.746 56.400 -0.052 0.000 0.809 196 E CB -0.130 29.564 29.700 -0.011 0.000 0.749 196 E HN 0.136 nan 8.360 nan 0.000 0.450 197 S N 0.514 116.149 115.700 -0.109 0.000 2.368 197 S HA -0.186 4.263 4.470 -0.035 0.000 0.225 197 S C 1.854 176.365 174.600 -0.147 0.000 1.030 197 S CA 1.096 59.252 58.200 -0.073 0.000 0.999 197 S CB -0.148 63.038 63.200 -0.024 0.000 0.844 197 S HN 0.172 nan 8.310 nan 0.000 0.459 198 K N 0.854 121.059 120.400 -0.325 0.000 2.103 198 K HA -0.133 4.166 4.320 -0.035 0.000 0.207 198 K C 2.042 178.511 176.600 -0.217 0.000 1.048 198 K CA 1.394 57.474 56.287 -0.345 0.000 0.930 198 K CB -0.051 32.214 32.500 -0.391 0.000 0.716 198 K HN 0.377 nan 8.250 nan 0.000 0.444 199 E N 0.157 120.262 120.200 -0.159 0.000 2.112 199 E HA -0.083 4.245 4.350 -0.035 0.000 0.190 199 E C 1.970 178.504 176.600 -0.112 0.000 0.979 199 E CA 0.723 57.055 56.400 -0.114 0.000 0.814 199 E CB 0.068 29.716 29.700 -0.085 0.000 0.762 199 E HN 0.289 nan 8.360 nan 0.000 0.460 200 I N 1.053 121.550 120.570 -0.123 0.000 2.208 200 I HA -0.292 3.857 4.170 -0.035 0.000 0.245 200 I C 2.464 178.518 176.117 -0.106 0.000 1.097 200 I CA 1.004 62.230 61.300 -0.123 0.000 1.363 200 I CB -0.271 37.577 38.000 -0.255 0.000 1.051 200 I HN 0.111 nan 8.210 nan 0.000 0.413 201 A N 0.065 122.743 122.820 -0.236 0.000 1.930 201 A HA -0.242 4.057 4.320 -0.035 0.000 0.217 201 A C 2.310 179.766 177.584 -0.214 0.000 1.175 201 A CA 1.684 53.445 52.037 -0.459 0.000 0.627 201 A CB -0.545 17.887 19.000 -0.946 0.000 0.815 201 A HN 0.495 nan 8.150 nan 0.000 0.443 202 E N -0.298 119.825 120.200 -0.128 0.000 2.150 202 E HA -0.152 4.176 4.350 -0.035 0.000 0.193 202 E C 2.141 178.815 176.600 0.124 0.000 0.985 202 E CA 1.182 57.591 56.400 0.016 0.000 0.814 202 E CB -0.115 29.586 29.700 0.001 0.000 0.752 202 E HN 0.585 nan 8.360 nan 0.000 0.466 203 S N -0.419 115.297 115.700 0.028 0.000 2.355 203 S HA -0.111 4.338 4.470 -0.035 0.000 0.222 203 S C 2.107 176.766 174.600 0.098 0.000 1.031 203 S CA 1.588 59.816 58.200 0.047 0.000 0.993 203 S CB -0.214 62.984 63.200 -0.003 0.000 0.859 203 S HN 0.253 nan 8.310 nan 0.000 0.453 204 S N 1.593 117.328 115.700 0.059 0.000 2.368 204 S HA -0.099 4.350 4.470 -0.035 0.000 0.225 204 S C 1.862 176.495 174.600 0.054 0.000 1.030 204 S CA 1.571 59.812 58.200 0.069 0.000 0.999 204 S CB -0.522 62.727 63.200 0.082 0.000 0.844 204 S HN 0.665 nan 8.310 nan 0.000 0.459 205 M N 0.333 119.950 119.600 0.029 0.000 2.073 205 M HA -0.178 4.281 4.480 -0.035 0.000 0.258 205 M C 1.617 177.888 176.300 -0.048 0.000 1.070 205 M CA 1.875 57.153 55.300 -0.036 0.000 1.103 205 M CB -0.333 32.219 32.600 -0.079 0.000 1.321 205 M HN 0.283 nan 8.290 nan 0.000 0.405 206 F N 0.728 120.657 119.950 -0.034 0.000 2.146 206 F HA -0.189 4.317 4.527 -0.035 0.000 0.298 206 F C 2.261 178.054 175.800 -0.012 0.000 1.096 206 F CA 1.921 59.908 58.000 -0.022 0.000 1.275 206 F CB -0.977 38.008 39.000 -0.024 0.000 1.008 206 F HN 0.363 nan 8.300 nan 0.000 0.480 207 N N 0.672 119.474 118.700 0.170 0.000 2.149 207 N HA -0.175 4.544 4.740 -0.035 0.000 0.188 207 N C 1.639 177.183 175.510 0.055 0.000 1.019 207 N CA 1.304 54.413 53.050 0.098 0.000 0.857 207 N CB -0.302 38.232 38.487 0.079 0.000 0.997 207 N HN 0.271 nan 8.380 nan 0.000 0.426 208 L N -0.318 120.924 121.223 0.032 0.000 2.240 208 L HA -0.012 4.307 4.340 -0.035 0.000 0.211 208 L C 2.109 178.970 176.870 -0.015 0.000 1.106 208 L CA 0.343 55.186 54.840 0.006 0.000 0.793 208 L CB -0.279 41.777 42.059 -0.005 0.000 0.927 208 L HN 0.270 nan 8.230 nan 0.000 0.446 209 L N -0.223 120.977 121.223 -0.039 0.000 2.027 209 L HA -0.198 4.121 4.340 -0.035 0.000 0.206 209 L C 2.506 179.370 176.870 -0.010 0.000 1.074 209 L CA 1.327 56.130 54.840 -0.063 0.000 0.745 209 L CB -0.265 41.705 42.059 -0.149 0.000 0.898 209 L HN 0.284 nan 8.230 nan 0.000 0.433 210 E N -0.227 119.988 120.200 0.026 0.000 2.049 210 E HA -0.298 4.031 4.350 -0.035 0.000 0.198 210 E C 2.233 178.849 176.600 0.026 0.000 1.007 210 E CA 1.696 58.120 56.400 0.039 0.000 0.809 210 E CB -0.190 29.542 29.700 0.055 0.000 0.749 210 E HN 0.433 nan 8.360 nan 0.000 0.450 211 M N 0.572 120.186 119.600 0.023 0.000 2.108 211 M HA -0.204 4.255 4.480 -0.035 0.000 0.261 211 M C 2.098 178.408 176.300 0.016 0.000 1.066 211 M CA 1.570 56.881 55.300 0.019 0.000 1.107 211 M CB -0.290 32.320 32.600 0.016 0.000 1.356 211 M HN 0.058 nan 8.290 nan 0.000 0.406 212 D N 0.674 121.078 120.400 0.007 0.000 2.106 212 D HA -0.205 4.414 4.640 -0.035 0.000 0.191 212 D C 1.602 177.909 176.300 0.013 0.000 0.997 212 D CA 1.443 55.446 54.000 0.005 0.000 0.834 212 D CB -0.015 40.779 40.800 -0.010 0.000 0.956 212 D HN 0.177 nan 8.370 nan 0.000 0.448 213 I N 0.731 121.307 120.570 0.011 0.000 2.493 213 I HA -0.107 4.042 4.170 -0.035 0.000 0.254 213 I C 2.027 178.161 176.117 0.028 0.000 1.160 213 I CA 1.060 62.370 61.300 0.017 0.000 1.445 213 I CB -0.461 37.548 38.000 0.015 0.000 1.086 213 I HN 0.187 nan 8.210 nan 0.000 0.433 214 E N -0.145 120.073 120.200 0.029 0.000 2.047 214 E HA -0.291 4.038 4.350 -0.035 0.000 0.191 214 E C 2.067 178.695 176.600 0.046 0.000 0.987 214 E CA 1.293 57.714 56.400 0.035 0.000 0.799 214 E CB -0.110 29.608 29.700 0.030 0.000 0.752 214 E HN 0.561 nan 8.360 nan 0.000 0.449 215 Q N 0.080 119.905 119.800 0.042 0.000 2.124 215 Q HA -0.121 4.198 4.340 -0.035 0.000 0.202 215 Q C 2.244 178.293 176.000 0.083 0.000 0.977 215 Q CA 1.586 57.424 55.803 0.057 0.000 0.850 215 Q CB 0.083 28.846 28.738 0.042 0.000 0.901 215 Q HN 0.175 nan 8.270 nan 0.000 0.429 216 V N -0.068 119.882 119.914 0.060 0.000 2.407 216 V HA -0.254 3.845 4.120 -0.035 0.000 0.248 216 V C 1.995 178.128 176.094 0.065 0.000 1.055 216 V CA 1.888 64.222 62.300 0.058 0.000 1.049 216 V CB -0.379 31.465 31.823 0.035 0.000 0.662 216 V HN 0.323 nan 8.190 nan 0.000 0.455 217 S N -0.802 114.935 115.700 0.062 0.000 2.402 217 S HA -0.253 4.196 4.470 -0.035 0.000 0.229 217 S C 1.952 176.608 174.600 0.092 0.000 1.021 217 S CA 1.363 59.600 58.200 0.062 0.000 0.974 217 S CB -0.234 62.998 63.200 0.052 0.000 0.800 217 S HN 0.647 nan 8.310 nan 0.000 0.484 218 Q N 0.670 120.551 119.800 0.134 0.000 2.079 218 Q HA 0.047 4.366 4.340 -0.035 0.000 0.200 218 Q C 2.141 178.318 176.000 0.294 0.000 0.974 218 Q CA 1.026 56.973 55.803 0.241 0.000 0.840 218 Q CB -0.293 28.593 28.738 0.247 0.000 0.898 218 Q HN 0.448 nan 8.270 nan 0.000 0.430 219 L N -0.235 121.127 121.223 0.231 0.000 2.079 219 L HA -0.221 4.098 4.340 -0.035 0.000 0.210 219 L C 2.537 179.383 176.870 -0.039 0.000 1.081 219 L CA 1.000 55.884 54.840 0.072 0.000 0.752 219 L CB -0.440 41.665 42.059 0.077 0.000 0.896 219 L HN 0.218 nan 8.230 nan 0.000 0.433 220 S N -0.615 115.096 115.700 0.017 0.000 2.382 220 S HA -0.154 4.295 4.470 -0.035 0.000 0.228 220 S C 2.077 176.676 174.600 -0.003 0.000 1.027 220 S CA 1.178 59.379 58.200 0.003 0.000 0.991 220 S CB -0.032 63.181 63.200 0.022 0.000 0.823 220 S HN 0.466 nan 8.310 nan 0.000 0.469 221 A N 1.128 123.962 122.820 0.023 0.000 1.930 221 A HA 0.039 4.338 4.320 -0.035 0.000 0.217 221 A C 2.096 179.663 177.584 -0.029 0.000 1.175 221 A CA 1.482 53.537 52.037 0.030 0.000 0.627 221 A CB -0.773 18.281 19.000 0.090 0.000 0.815 221 A HN 0.559 nan 8.150 nan 0.000 0.443 222 L N 0.042 121.172 121.223 -0.155 0.000 2.017 222 L HA -0.119 4.200 4.340 -0.035 0.000 0.208 222 L C 2.332 179.098 176.870 -0.172 0.000 1.073 222 L CA 2.085 56.721 54.840 -0.340 0.000 0.745 222 L CB -0.551 40.952 42.059 -0.927 0.000 0.894 222 L HN 0.139 nan 8.230 nan 0.000 0.432 223 V N -0.207 119.627 119.914 -0.134 0.000 2.295 223 V HA -0.344 3.755 4.120 -0.035 0.000 0.246 223 V C 2.613 178.707 176.094 -0.001 0.000 1.049 223 V CA 2.105 64.371 62.300 -0.057 0.000 1.024 223 V CB -0.808 30.986 31.823 -0.048 0.000 0.648 223 V HN 0.680 nan 8.190 nan 0.000 0.447 224 Q N -0.036 119.763 119.800 -0.001 0.000 2.096 224 Q HA -0.245 4.074 4.340 -0.035 0.000 0.204 224 Q C 2.245 178.271 176.000 0.043 0.000 0.982 224 Q CA 2.178 57.995 55.803 0.023 0.000 0.850 224 Q CB -0.312 28.439 28.738 0.020 0.000 0.901 224 Q HN 0.638 nan 8.270 nan 0.000 0.422 225 A N 0.427 123.267 122.820 0.033 0.000 1.902 225 A HA -0.253 4.046 4.320 -0.035 0.000 0.217 225 A C 1.947 179.590 177.584 0.097 0.000 1.181 225 A CA 1.698 53.764 52.037 0.049 0.000 0.623 225 A CB -0.581 18.433 19.000 0.024 0.000 0.818 225 A HN 0.551 nan 8.150 nan 0.000 0.443 226 Q N -1.120 118.749 119.800 0.115 0.000 2.050 226 Q HA -0.149 4.170 4.340 -0.035 0.000 0.202 226 Q C 2.117 178.311 176.000 0.322 0.000 0.980 226 Q CA 1.441 57.390 55.803 0.244 0.000 0.840 226 Q CB -0.365 28.522 28.738 0.248 0.000 0.898 226 Q HN 0.591 nan 8.270 nan 0.000 0.424 227 L N 1.396 122.738 121.223 0.198 0.000 2.042 227 L HA -0.210 4.109 4.340 -0.035 0.000 0.210 227 L C 1.755 178.703 176.870 0.129 0.000 1.076 227 L CA 1.906 56.840 54.840 0.157 0.000 0.749 227 L CB -0.329 41.778 42.059 0.080 0.000 0.893 227 L HN 0.157 nan 8.230 nan 0.000 0.432 228 E N -1.734 118.530 120.200 0.107 0.000 2.106 228 E HA -0.260 4.069 4.350 -0.035 0.000 0.192 228 E C 2.015 178.664 176.600 0.081 0.000 0.984 228 E CA 1.391 57.837 56.400 0.077 0.000 0.806 228 E CB -0.409 29.331 29.700 0.067 0.000 0.750 228 E HN 0.663 nan 8.360 nan 0.000 0.458 229 Y N 1.518 121.806 120.300 -0.021 0.000 2.089 229 Y HA -0.250 4.280 4.550 -0.032 0.000 0.282 229 Y C 2.178 178.010 175.900 -0.113 0.000 1.139 229 Y CA 1.815 59.855 58.100 -0.101 0.000 1.123 229 Y CB -0.464 37.880 38.460 -0.194 0.000 0.980 229 Y HN 0.092 nan 8.280 nan 0.000 0.493 230 H N 0.417 119.305 119.070 -0.304 0.000 2.421 230 H HA -0.089 4.447 4.556 -0.034 0.000 0.298 230 H C 2.101 177.297 175.328 -0.220 0.000 1.087 230 H CA 1.610 57.433 56.048 -0.375 0.000 1.330 230 H CB 0.050 29.736 29.762 -0.128 0.000 1.388 230 H HN 0.442 nan 8.280 nan 0.000 0.526 231 K N 0.696 121.087 120.400 -0.015 0.000 2.025 231 K HA -0.113 4.186 4.320 -0.035 0.000 0.207 231 K C 2.267 178.835 176.600 -0.053 0.000 1.049 231 K CA 0.914 57.191 56.287 -0.017 0.000 0.933 231 K CB 0.027 32.530 32.500 0.006 0.000 0.714 231 K HN 0.324 nan 8.250 nan 0.000 0.438 232 Q N -0.108 119.649 119.800 -0.072 0.000 2.170 232 Q HA -0.119 4.200 4.340 -0.035 0.000 0.203 232 Q C 2.024 177.960 176.000 -0.105 0.000 0.976 232 Q CA 1.275 57.037 55.803 -0.067 0.000 0.858 232 Q CB -0.055 28.660 28.738 -0.039 0.000 0.907 232 Q HN 0.317 nan 8.270 nan 0.000 0.433 233 A N 0.097 122.793 122.820 -0.207 0.000 1.929 233 A HA -0.100 4.199 4.320 -0.035 0.000 0.216 233 A C 2.275 179.796 177.584 -0.104 0.000 1.176 233 A CA 0.956 52.869 52.037 -0.206 0.000 0.628 233 A CB -0.473 18.290 19.000 -0.394 0.000 0.816 233 A HN 0.196 nan 8.150 nan 0.000 0.444 234 V N -0.172 119.693 119.914 -0.081 0.000 2.295 234 V HA -0.320 3.779 4.120 -0.035 0.000 0.246 234 V C 2.702 178.777 176.094 -0.031 0.000 1.049 234 V CA 2.366 64.641 62.300 -0.042 0.000 1.024 234 V CB -0.777 31.030 31.823 -0.028 0.000 0.648 234 V HN 0.718 nan 8.190 nan 0.000 0.447 235 Q N -0.490 119.291 119.800 -0.032 0.000 2.030 235 Q HA -0.209 4.110 4.340 -0.035 0.000 0.204 235 Q C 2.259 178.248 176.000 -0.019 0.000 0.986 235 Q CA 2.184 57.974 55.803 -0.021 0.000 0.843 235 Q CB -0.217 28.510 28.738 -0.018 0.000 0.904 235 Q HN 0.617 nan 8.270 nan 0.000 0.420 236 I N 0.434 120.989 120.570 -0.025 0.000 2.151 236 I HA -0.348 3.801 4.170 -0.035 0.000 0.243 236 I C 2.145 178.255 176.117 -0.013 0.000 1.080 236 I CA 1.199 62.489 61.300 -0.018 0.000 1.339 236 I CB -0.228 37.759 38.000 -0.022 0.000 1.039 236 I HN 0.286 nan 8.210 nan 0.000 0.409 237 L N -0.227 120.985 121.223 -0.017 0.000 2.201 237 L HA -0.209 4.110 4.340 -0.035 0.000 0.212 237 L C 2.580 179.448 176.870 -0.004 0.000 1.105 237 L CA 1.137 55.971 54.840 -0.009 0.000 0.775 237 L CB -0.488 41.565 42.059 -0.011 0.000 0.913 237 L HN 0.309 nan 8.230 nan 0.000 0.440 238 Q N -0.707 119.089 119.800 -0.007 0.000 2.119 238 Q HA -0.201 4.118 4.340 -0.035 0.000 0.201 238 Q C 2.272 178.272 176.000 -0.001 0.000 0.972 238 Q CA 1.063 56.864 55.803 -0.004 0.000 0.847 238 Q CB -0.008 28.726 28.738 -0.006 0.000 0.903 238 Q HN 0.507 nan 8.270 nan 0.000 0.433 239 Q N 0.297 120.096 119.800 -0.002 0.000 1.967 239 Q HA -0.145 4.174 4.340 -0.035 0.000 0.202 239 Q C 2.330 178.332 176.000 0.004 0.000 0.985 239 Q CA 1.241 57.044 55.803 0.001 0.000 0.839 239 Q CB -1.128 27.609 28.738 -0.000 0.000 0.906 239 Q HN 0.263 nan 8.270 nan 0.000 0.423 240 V N 1.289 121.206 119.914 0.005 0.000 2.453 240 V HA -0.274 3.825 4.120 -0.035 0.000 0.252 240 V C 2.052 178.153 176.094 0.012 0.000 1.068 240 V CA 2.426 64.732 62.300 0.009 0.000 1.070 240 V CB -0.654 31.175 31.823 0.010 0.000 0.664 240 V HN 0.454 nan 8.190 nan 0.000 0.461 241 T N -0.404 114.155 114.554 0.009 0.000 2.746 241 T HA -0.154 4.175 4.350 -0.035 0.000 0.267 241 T C 1.803 176.508 174.700 0.010 0.000 1.039 241 T CA 1.784 63.890 62.100 0.010 0.000 1.142 241 T CB -0.172 68.700 68.868 0.006 0.000 0.866 241 T HN 0.413 nan 8.240 nan 0.000 0.444 242 V N 1.378 121.297 119.914 0.008 0.000 2.358 242 V HA -0.120 3.979 4.120 -0.035 0.000 0.246 242 V C 2.564 178.663 176.094 0.010 0.000 1.047 242 V CA 1.476 63.781 62.300 0.007 0.000 1.035 242 V CB -0.541 31.285 31.823 0.005 0.000 0.658 242 V HN 0.385 nan 8.190 nan 0.000 0.452 243 R N -0.165 120.342 120.500 0.011 0.000 2.081 243 R HA -0.081 4.237 4.340 -0.035 0.000 0.235 243 R C 2.253 178.564 176.300 0.018 0.000 1.131 243 R CA 1.357 57.465 56.100 0.013 0.000 0.960 243 R CB -0.395 29.913 30.300 0.012 0.000 0.856 243 R HN 0.421 nan 8.270 nan 0.000 0.436 244 L N 0.334 121.570 121.223 0.021 0.000 2.179 244 L HA -0.095 4.224 4.340 -0.035 0.000 0.208 244 L C 2.607 179.491 176.870 0.023 0.000 1.096 244 L CA 0.978 55.835 54.840 0.028 0.000 0.779 244 L CB -0.447 41.632 42.059 0.033 0.000 0.922 244 L HN 0.294 nan 8.230 nan 0.000 0.443 245 E N 0.876 121.086 120.200 0.017 0.000 2.058 245 E HA -0.311 4.018 4.350 -0.035 0.000 0.194 245 E C 2.024 178.631 176.600 0.012 0.000 0.997 245 E CA 1.788 58.196 56.400 0.013 0.000 0.801 245 E CB 0.072 29.778 29.700 0.009 0.000 0.746 245 E HN 0.475 nan 8.360 nan 0.000 0.450 246 E N 0.374 120.581 120.200 0.012 0.000 2.047 246 E HA -0.213 4.116 4.350 -0.035 0.000 0.191 246 E C 2.334 178.943 176.600 0.014 0.000 0.987 246 E CA 1.008 57.415 56.400 0.011 0.000 0.799 246 E CB -0.101 29.605 29.700 0.010 0.000 0.752 246 E HN 0.129 nan 8.360 nan 0.000 0.449 247 R N 0.496 121.008 120.500 0.019 0.000 2.103 247 R HA -0.169 4.150 4.340 -0.035 0.000 0.242 247 R C 2.256 178.570 176.300 0.023 0.000 1.142 247 R CA 1.789 57.903 56.100 0.023 0.000 0.960 247 R CB -0.332 29.987 30.300 0.032 0.000 0.858 247 R HN 0.282 nan 8.270 nan 0.000 0.439 248 I N -0.044 120.539 120.570 0.021 0.000 2.394 248 I HA -0.226 3.923 4.170 -0.035 0.000 0.251 248 I C 2.736 178.860 176.117 0.011 0.000 1.136 248 I CA 1.029 62.339 61.300 0.016 0.000 1.425 248 I CB -0.279 37.729 38.000 0.013 0.000 1.079 248 I HN 0.248 nan 8.210 nan 0.000 0.425 249 R N 0.886 121.392 120.500 0.010 0.000 2.090 249 R HA -0.138 4.181 4.340 -0.035 0.000 0.228 249 R C 2.091 178.396 176.300 0.008 0.000 1.110 249 R CA 1.244 57.349 56.100 0.007 0.000 0.973 249 R CB 0.049 30.353 30.300 0.007 0.000 0.869 249 R HN 0.425 nan 8.270 nan 0.000 0.440 250 Q N -0.150 119.656 119.800 0.010 0.000 2.451 250 Q HA 0.167 4.486 4.340 -0.035 0.000 0.206 250 Q C 0.552 176.558 176.000 0.011 0.000 0.947 250 Q CA 0.145 55.954 55.803 0.010 0.000 0.937 250 Q CB 0.480 29.224 28.738 0.011 0.000 1.025 250 Q HN 0.279 nan 8.270 nan 0.000 0.511 251 A N 0.000 122.827 122.820 0.012 0.000 2.254 251 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 251 A CA 0.000 52.045 52.037 0.013 0.000 0.836 251 A CB 0.000 19.007 19.000 0.012 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486