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 3agk_1_A DATA FIRST_RESID 7 DATA SEQUENCE EERLTISKRE LARLLKELKK WSAPATVLLS LYIPPGRPLS DVMTLLRQEY DATA SEQUENCE SITDNIKLKR TRQAVKRALS AAMDRLQMLT STPPNGLVLF cGEXXXXXKF DATA SEQUENCE EcFMFSPPEP IRVFYYRTDK RFITDFLEDM VEDNNAIGII IVERDQATIG DATA SEQUENCE LLKGARLEVL KELEGFVPXX XXXXXXXXXX YERIIEQMVD EFFKKVGEEA DATA SEQUENCE SNLLVPLAEK GVLKGVIVAG PGLAKQEFVE GNYLDYRLKK ILAPELVDVA DATA SEQUENCE YQGLQGLKEA VMKAEKVVEA QMYRDAVNAM EEFKLHLAKG TGMIVYGEKD DATA SEQUENCE VEAALEMGAV KTLLIHESRE DLEEWVEKAK SSGAQVIVVP ESLAEAEWFL DATA SEQUENCE KTFGGLAGIL RF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.605 176.600 0.008 0.000 1.382 7 E CA 0.000 56.401 56.400 0.002 0.000 0.976 7 E CB 0.000 29.702 29.700 0.004 0.000 0.812 8 E N 1.939 122.145 120.200 0.010 0.000 2.401 8 E HA -0.091 4.258 4.350 -0.000 0.000 0.199 8 E C 1.096 177.709 176.600 0.021 0.000 1.023 8 E CA 0.858 57.267 56.400 0.015 0.000 0.859 8 E CB 0.207 29.915 29.700 0.013 0.000 0.780 8 E HN 0.352 nan 8.360 nan 0.000 0.523 9 R N -0.385 120.127 120.500 0.019 0.000 2.235 9 R HA -0.044 4.295 4.340 -0.000 0.000 0.213 9 R C 1.419 177.739 176.300 0.034 0.000 1.059 9 R CA 0.273 56.387 56.100 0.023 0.000 0.997 9 R CB 0.089 30.400 30.300 0.018 0.000 0.884 9 R HN 0.170 nan 8.270 nan 0.000 0.462 10 L N 0.799 122.046 121.223 0.039 0.000 2.465 10 L HA -0.007 4.333 4.340 -0.000 0.000 0.224 10 L C 0.530 177.459 176.870 0.099 0.000 1.145 10 L CA 1.294 56.173 54.840 0.064 0.000 0.834 10 L CB -0.940 41.149 42.059 0.049 0.000 0.944 10 L HN 0.034 nan 8.230 nan 0.000 0.451 11 T N 2.427 117.026 114.554 0.075 0.000 2.901 11 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 11 T C 0.416 175.162 174.700 0.076 0.000 1.012 11 T CA -0.038 62.115 62.100 0.089 0.000 1.135 11 T CB 0.903 69.807 68.868 0.060 0.000 0.936 11 T HN 0.185 nan 8.240 nan 0.000 0.539 12 I N -0.597 120.024 120.570 0.085 0.000 2.846 12 I HA 0.741 4.911 4.170 -0.000 0.000 0.307 12 I C 0.324 176.451 176.117 0.017 0.000 1.053 12 I CA -1.154 60.157 61.300 0.019 0.000 1.050 12 I CB 2.207 40.165 38.000 -0.069 0.000 1.239 12 I HN 0.614 nan 8.210 nan 0.000 0.439 13 S N 3.088 118.786 115.700 -0.004 0.000 2.634 13 S HA 0.343 4.812 4.470 -0.000 0.000 0.261 13 S C 0.700 175.296 174.600 -0.007 0.000 1.271 13 S CA -0.632 57.569 58.200 0.002 0.000 0.985 13 S CB 1.230 64.428 63.200 -0.002 0.000 0.968 13 S HN 0.789 nan 8.310 nan 0.000 0.568 14 K N 0.637 121.039 120.400 0.004 0.000 2.209 14 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 14 K C 2.463 179.055 176.600 -0.014 0.000 1.048 14 K CA 1.472 57.760 56.287 0.002 0.000 0.940 14 K CB -0.272 32.236 32.500 0.013 0.000 0.729 14 K HN 0.748 nan 8.250 nan 0.000 0.451 15 R N 1.618 122.109 120.500 -0.015 0.000 2.075 15 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 15 R C 1.866 178.144 176.300 -0.036 0.000 1.126 15 R CA 1.685 57.773 56.100 -0.019 0.000 0.963 15 R CB -0.492 29.801 30.300 -0.012 0.000 0.858 15 R HN 0.308 nan 8.270 nan 0.000 0.435 16 E N 1.354 121.524 120.200 -0.050 0.000 2.158 16 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 16 E C 2.260 178.781 176.600 -0.131 0.000 0.982 16 E CA 0.577 56.929 56.400 -0.080 0.000 0.823 16 E CB -0.373 29.278 29.700 -0.082 0.000 0.766 16 E HN 0.340 nan 8.360 nan 0.000 0.468 17 L N 1.047 122.190 121.223 -0.133 0.000 2.042 17 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 17 L C 2.561 179.354 176.870 -0.128 0.000 1.076 17 L CA 1.651 56.386 54.840 -0.174 0.000 0.749 17 L CB -0.405 41.609 42.059 -0.076 0.000 0.893 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 A N -0.310 122.465 122.820 -0.074 0.000 1.898 18 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 18 A C 2.341 179.889 177.584 -0.060 0.000 1.181 18 A CA 1.530 53.536 52.037 -0.052 0.000 0.620 18 A CB -0.578 18.405 19.000 -0.028 0.000 0.819 18 A HN 0.431 nan 8.150 nan 0.000 0.442 19 R N -0.795 119.669 120.500 -0.060 0.000 2.096 19 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 19 R C 2.046 178.304 176.300 -0.070 0.000 1.139 19 R CA 1.982 58.052 56.100 -0.050 0.000 0.952 19 R CB -0.484 29.790 30.300 -0.043 0.000 0.854 19 R HN 0.432 nan 8.270 nan 0.000 0.436 20 L N 0.600 121.749 121.223 -0.124 0.000 2.046 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 20 L C 2.006 178.758 176.870 -0.198 0.000 1.077 20 L CA 1.498 56.229 54.840 -0.182 0.000 0.747 20 L CB -0.565 41.309 42.059 -0.309 0.000 0.896 20 L HN 0.221 nan 8.230 nan 0.000 0.432 21 L N 0.018 121.143 121.223 -0.164 0.000 2.042 21 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 21 L C 2.587 179.404 176.870 -0.089 0.000 1.076 21 L CA 2.032 56.791 54.840 -0.135 0.000 0.749 21 L CB -1.083 40.930 42.059 -0.077 0.000 0.893 21 L HN 0.398 nan 8.230 nan 0.000 0.432 22 K N -0.971 119.396 120.400 -0.055 0.000 2.209 22 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 22 K C 2.041 178.643 176.600 0.004 0.000 1.048 22 K CA 1.328 57.603 56.287 -0.019 0.000 0.940 22 K CB 0.042 32.537 32.500 -0.008 0.000 0.729 22 K HN 0.269 nan 8.250 nan 0.000 0.451 23 E N -0.464 119.734 120.200 -0.004 0.000 2.340 23 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 23 E C 1.590 178.271 176.600 0.135 0.000 0.961 23 E CA 0.091 56.538 56.400 0.079 0.000 0.905 23 E CB 0.268 30.029 29.700 0.102 0.000 0.884 23 E HN 0.173 nan 8.360 nan 0.000 0.491 24 L N 1.735 122.888 121.223 -0.117 0.000 2.046 24 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 24 L C 2.179 179.077 176.870 0.047 0.000 1.077 24 L CA 1.638 56.331 54.840 -0.245 0.000 0.747 24 L CB -0.685 41.009 42.059 -0.609 0.000 0.896 24 L HN 0.003 nan 8.230 nan 0.000 0.432 25 K N -0.494 119.910 120.400 0.006 0.000 2.281 25 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 25 K C 1.949 178.602 176.600 0.088 0.000 1.046 25 K CA 0.880 57.189 56.287 0.036 0.000 0.938 25 K CB -0.078 32.426 32.500 0.007 0.000 0.737 25 K HN 0.330 nan 8.250 nan 0.000 0.458 26 K N -0.304 120.184 120.400 0.146 0.000 2.211 26 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 26 K C 0.129 176.774 176.600 0.074 0.000 1.050 26 K CA 0.558 56.903 56.287 0.097 0.000 0.945 26 K CB 0.022 32.564 32.500 0.069 0.000 0.732 26 K HN 0.071 nan 8.250 nan 0.000 0.451 27 W N 1.882 123.123 121.300 -0.097 0.000 2.253 27 W HA 0.061 4.723 4.660 0.004 0.000 0.322 27 W C 0.606 176.988 176.519 -0.228 0.000 1.342 27 W CA 0.006 57.238 57.345 -0.188 0.000 1.218 27 W CB 0.567 29.802 29.460 -0.375 0.000 1.205 27 W HN -0.053 nan 8.180 nan 0.000 0.551 28 S N 1.639 117.310 115.700 -0.049 0.000 2.579 28 S HA 0.955 5.425 4.470 -0.000 0.000 0.272 28 S C -1.039 173.527 174.600 -0.056 0.000 1.141 28 S CA -0.853 57.312 58.200 -0.057 0.000 0.843 28 S CB 2.102 65.273 63.200 -0.048 0.000 1.122 28 S HN 1.035 nan 8.310 nan 0.000 0.468 29 A N 1.179 123.978 122.820 -0.035 0.000 2.589 29 A HA 0.837 5.156 4.320 -0.000 0.000 0.296 29 A C -2.725 174.856 177.584 -0.005 0.000 1.062 29 A CA -1.487 50.542 52.037 -0.014 0.000 0.686 29 A CB 0.613 19.617 19.000 0.008 0.000 1.282 29 A HN 0.557 nan 8.150 nan 0.000 0.404 30 P HA -0.005 nan 4.420 nan 0.000 0.214 30 P C 0.736 178.043 177.300 0.011 0.000 1.163 30 P CA 2.168 65.270 63.100 0.004 0.000 0.883 30 P CB 0.203 31.907 31.700 0.006 0.000 0.788 31 A N -1.008 121.822 122.820 0.018 0.000 2.269 31 A HA 0.478 4.798 4.320 -0.000 0.000 0.327 31 A C 0.091 177.690 177.584 0.026 0.000 1.112 31 A CA -0.193 51.857 52.037 0.022 0.000 0.865 31 A CB -0.099 18.917 19.000 0.026 0.000 1.227 31 A HN 0.149 nan 8.150 nan 0.000 0.498 32 T N -0.627 113.944 114.554 0.028 0.000 3.474 32 T HA 0.360 4.710 4.350 -0.000 0.000 0.270 32 T C 0.276 175.001 174.700 0.043 0.000 1.079 32 T CA 0.303 62.422 62.100 0.031 0.000 1.110 32 T CB -0.875 68.010 68.868 0.029 0.000 1.087 32 T HN 1.671 nan 8.240 nan 0.000 0.784 33 V N 0.662 120.608 119.914 0.053 0.000 3.261 33 V HA 0.484 4.603 4.120 -0.000 0.000 0.330 33 V C -0.306 175.856 176.094 0.113 0.000 1.461 33 V CA -0.534 61.816 62.300 0.083 0.000 1.127 33 V CB -0.396 31.480 31.823 0.089 0.000 1.044 33 V HN 0.672 nan 8.190 nan 0.000 0.499 34 L N 2.338 123.613 121.223 0.087 0.000 2.298 34 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 34 L C -0.510 176.504 176.870 0.241 0.000 1.013 34 L CA -0.820 54.094 54.840 0.124 0.000 0.824 34 L CB 1.878 43.842 42.059 -0.159 0.000 1.221 34 L HN 0.217 nan 8.230 nan 0.000 0.418 35 L N 3.267 124.685 121.223 0.324 0.000 2.331 35 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 35 L C -0.167 176.843 176.870 0.232 0.000 1.106 35 L CA 0.533 55.488 54.840 0.191 0.000 0.824 35 L CB 1.300 43.455 42.059 0.161 0.000 1.142 35 L HN 0.503 nan 8.230 nan 0.000 0.443 36 S N 6.015 121.759 115.700 0.074 0.000 2.519 36 S HA 0.760 5.230 4.470 -0.000 0.000 0.309 36 S C -1.142 173.368 174.600 -0.150 0.000 1.100 36 S CA -0.468 57.727 58.200 -0.009 0.000 1.059 36 S CB 1.462 64.894 63.200 0.387 0.000 1.008 36 S HN 0.617 nan 8.310 nan 0.000 0.478 37 L N 3.819 124.797 121.223 -0.409 0.000 2.482 37 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 37 L C -2.277 174.313 176.870 -0.467 0.000 0.967 37 L CA -0.303 54.369 54.840 -0.279 0.000 0.851 37 L CB 0.888 42.864 42.059 -0.140 0.000 1.242 37 L HN 0.618 nan 8.230 nan 0.000 0.404 38 Y N 5.621 125.638 120.300 -0.471 0.000 2.341 38 Y HA 0.675 5.224 4.550 -0.002 0.000 0.338 38 Y C -0.242 175.494 175.900 -0.273 0.000 0.965 38 Y CA -0.672 57.160 58.100 -0.447 0.000 1.108 38 Y CB 1.832 39.943 38.460 -0.581 0.000 1.180 38 Y HN 0.403 nan 8.280 nan 0.000 0.458 39 I N 6.251 126.815 120.570 -0.009 0.000 2.411 39 I HA 0.373 4.542 4.170 -0.000 0.000 0.284 39 I C -2.588 173.573 176.117 0.074 0.000 1.012 39 I CA -2.307 59.080 61.300 0.144 0.000 1.119 39 I CB 1.777 39.838 38.000 0.102 0.000 1.261 39 I HN 0.326 nan 8.210 nan 0.000 0.448 40 P HA 0.164 nan 4.420 nan 0.000 0.272 40 P C -2.095 175.224 177.300 0.032 0.000 1.240 40 P CA -1.183 61.951 63.100 0.057 0.000 0.791 40 P CB 0.166 31.910 31.700 0.073 0.000 0.978 41 P HA -0.102 nan 4.420 nan 0.000 0.217 41 P C 1.474 178.777 177.300 0.006 0.000 1.150 41 P CA 1.655 64.760 63.100 0.008 0.000 0.832 41 P CB -0.462 31.244 31.700 0.009 0.000 0.787 42 G N -0.775 108.030 108.800 0.010 0.000 2.535 42 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 42 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 42 G C 0.865 175.759 174.900 -0.011 0.000 1.122 42 G CA 0.057 45.158 45.100 0.001 0.000 0.769 42 G HN 0.177 nan 8.290 nan 0.000 0.549 43 R N 1.101 121.596 120.500 -0.010 0.000 2.215 43 R HA 0.433 4.773 4.340 -0.000 0.000 0.337 43 R C -2.662 173.612 176.300 -0.044 0.000 1.010 43 R CA -2.781 53.296 56.100 -0.038 0.000 0.871 43 R CB 0.659 30.938 30.300 -0.034 0.000 1.134 43 R HN -0.094 nan 8.270 nan 0.000 0.477 44 P HA -0.019 nan 4.420 nan 0.000 0.264 44 P C 0.384 177.650 177.300 -0.057 0.000 1.193 44 P CA 0.126 63.197 63.100 -0.049 0.000 0.763 44 P CB 0.603 32.272 31.700 -0.052 0.000 0.810 45 L N 2.022 123.220 121.223 -0.041 0.000 2.265 45 L HA -0.182 4.157 4.340 -0.000 0.000 0.215 45 L C 2.269 179.112 176.870 -0.046 0.000 1.117 45 L CA 1.748 56.566 54.840 -0.037 0.000 0.782 45 L CB -0.785 41.258 42.059 -0.026 0.000 0.914 45 L HN 0.449 nan 8.230 nan 0.000 0.441 46 S N -1.127 114.543 115.700 -0.049 0.000 2.402 46 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 46 S C 1.485 176.044 174.600 -0.069 0.000 1.021 46 S CA 1.101 59.270 58.200 -0.051 0.000 0.974 46 S CB -0.273 62.901 63.200 -0.045 0.000 0.800 46 S HN 0.351 nan 8.310 nan 0.000 0.484 47 D N 1.838 122.184 120.400 -0.090 0.000 2.097 47 D HA -0.035 4.605 4.640 -0.000 0.000 0.195 47 D C 2.161 178.365 176.300 -0.159 0.000 0.989 47 D CA 1.219 55.141 54.000 -0.130 0.000 0.827 47 D CB -0.653 40.048 40.800 -0.164 0.000 0.966 47 D HN 0.356 nan 8.370 nan 0.000 0.456 48 V N 0.691 120.518 119.914 -0.146 0.000 2.343 48 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 48 V C 2.363 178.422 176.094 -0.059 0.000 1.051 48 V CA 1.283 63.520 62.300 -0.105 0.000 1.036 48 V CB -0.424 31.399 31.823 0.000 0.000 0.654 48 V HN 0.121 nan 8.190 nan 0.000 0.451 49 M N 0.482 120.051 119.600 -0.052 0.000 2.080 49 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 49 M C 2.199 178.468 176.300 -0.052 0.000 1.068 49 M CA 2.197 57.471 55.300 -0.043 0.000 1.109 49 M CB -1.114 31.461 32.600 -0.042 0.000 1.342 49 M HN 0.387 nan 8.290 nan 0.000 0.405 50 T N 0.607 115.123 114.554 -0.064 0.000 2.684 50 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 50 T C 1.826 176.484 174.700 -0.071 0.000 1.036 50 T CA 1.666 63.728 62.100 -0.063 0.000 1.148 50 T CB -0.516 68.312 68.868 -0.067 0.000 0.863 50 T HN 0.469 nan 8.240 nan 0.000 0.436 51 L N 0.533 121.697 121.223 -0.099 0.000 2.017 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 51 L C 2.274 179.063 176.870 -0.135 0.000 1.073 51 L CA 1.443 56.210 54.840 -0.122 0.000 0.745 51 L CB -0.323 41.645 42.059 -0.151 0.000 0.894 51 L HN 0.261 nan 8.230 nan 0.000 0.432 52 L N -0.646 120.514 121.223 -0.104 0.000 2.083 52 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 52 L C 2.801 179.672 176.870 0.002 0.000 1.083 52 L CA 1.235 56.029 54.840 -0.077 0.000 0.752 52 L CB -0.508 41.546 42.059 -0.009 0.000 0.899 52 L HN 0.256 nan 8.230 nan 0.000 0.433 53 R N -0.422 120.074 120.500 -0.008 0.000 2.096 53 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 53 R C 2.391 178.728 176.300 0.061 0.000 1.127 53 R CA 1.300 57.412 56.100 0.020 0.000 0.968 53 R CB -0.157 30.129 30.300 -0.023 0.000 0.861 53 R HN 0.488 nan 8.270 nan 0.000 0.440 54 Q N 0.090 119.896 119.800 0.010 0.000 2.020 54 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 54 Q C 1.921 177.934 176.000 0.022 0.000 0.982 54 Q CA 1.028 56.836 55.803 0.009 0.000 0.838 54 Q CB -0.031 28.691 28.738 -0.027 0.000 0.899 54 Q HN 0.224 nan 8.270 nan 0.000 0.423 55 E N 0.337 120.526 120.200 -0.018 0.000 2.130 55 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 55 E C 1.690 178.330 176.600 0.066 0.000 0.998 55 E CA 1.119 57.515 56.400 -0.008 0.000 0.806 55 E CB -0.359 29.262 29.700 -0.133 0.000 0.738 55 E HN 0.436 nan 8.360 nan 0.000 0.459 56 Y N 1.372 121.671 120.300 -0.002 0.000 2.145 56 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 56 Y C 2.597 178.508 175.900 0.019 0.000 1.145 56 Y CA 1.907 60.020 58.100 0.022 0.000 1.148 56 Y CB -0.120 38.349 38.460 0.016 0.000 0.981 56 Y HN -0.061 nan 8.280 nan 0.000 0.507 57 S N 0.378 116.176 115.700 0.164 0.000 2.368 57 S HA -0.184 4.285 4.470 -0.000 0.000 0.225 57 S C 1.987 176.590 174.600 0.006 0.000 1.030 57 S CA 1.564 59.815 58.200 0.085 0.000 0.999 57 S CB -0.500 62.750 63.200 0.084 0.000 0.844 57 S HN 0.465 nan 8.310 nan 0.000 0.459 58 I N 2.031 122.605 120.570 0.007 0.000 2.423 58 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 58 I C 2.668 178.771 176.117 -0.024 0.000 1.151 58 I CA 1.478 62.778 61.300 -0.001 0.000 1.421 58 I CB -0.892 37.117 38.000 0.016 0.000 1.079 58 I HN 0.448 nan 8.210 nan 0.000 0.431 59 T N -2.585 111.926 114.554 -0.072 0.000 2.977 59 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 59 T C 1.297 175.949 174.700 -0.081 0.000 1.105 59 T CA 1.344 63.387 62.100 -0.095 0.000 1.116 59 T CB -0.458 68.289 68.868 -0.201 0.000 0.878 59 T HN 0.231 nan 8.240 nan 0.000 0.509 60 D N 1.888 122.244 120.400 -0.072 0.000 2.263 60 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 60 D C 1.772 178.059 176.300 -0.022 0.000 0.971 60 D CA 0.717 54.691 54.000 -0.043 0.000 0.867 60 D CB -0.589 40.195 40.800 -0.026 0.000 0.929 60 D HN 0.667 nan 8.370 nan 0.000 0.492 61 N N -0.109 118.582 118.700 -0.016 0.000 2.550 61 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 61 N C 0.093 175.602 175.510 -0.002 0.000 1.110 61 N CA -0.001 53.046 53.050 -0.004 0.000 0.912 61 N CB 0.291 38.780 38.487 0.003 0.000 0.968 61 N HN 0.188 nan 8.380 nan 0.000 0.448 62 I N 2.507 123.072 120.570 -0.008 0.000 2.243 62 I HA 0.024 4.194 4.170 -0.000 0.000 0.297 62 I C -0.241 175.874 176.117 -0.003 0.000 1.161 62 I CA -0.282 61.017 61.300 -0.003 0.000 1.298 62 I CB 0.091 38.088 38.000 -0.004 0.000 1.475 62 I HN -0.093 nan 8.210 nan 0.000 0.561 63 K N 7.178 127.579 120.400 0.001 0.000 2.430 63 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 63 K C -0.531 176.072 176.600 0.004 0.000 1.063 63 K CA -0.110 56.179 56.287 0.002 0.000 1.071 63 K CB 0.645 33.147 32.500 0.004 0.000 0.899 63 K HN 0.362 nan 8.250 nan 0.000 0.473 64 L N 3.134 124.359 121.223 0.004 0.000 5.659 64 L HA -0.119 4.221 4.340 -0.000 0.000 0.261 64 L C 0.973 177.846 176.870 0.005 0.000 1.253 64 L CA 0.020 54.863 54.840 0.006 0.000 0.772 64 L CB -0.531 41.533 42.059 0.009 0.000 1.467 64 L HN 0.885 nan 8.230 nan 0.000 0.324 65 K N 3.467 123.870 120.400 0.005 0.000 2.001 65 K HA -0.167 4.152 4.320 -0.000 0.000 0.223 65 K C 1.446 178.051 176.600 0.009 0.000 1.055 65 K CA 2.144 58.434 56.287 0.005 0.000 0.965 65 K CB -0.141 32.362 32.500 0.006 0.000 0.730 65 K HN 0.627 nan 8.250 nan 0.000 0.449 66 R N 0.339 120.847 120.500 0.013 0.000 2.091 66 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 66 R C 2.607 178.923 176.300 0.027 0.000 1.136 66 R CA 2.128 58.240 56.100 0.020 0.000 0.959 66 R CB -0.696 29.617 30.300 0.021 0.000 0.856 66 R HN 0.471 nan 8.270 nan 0.000 0.437 67 T N 0.376 114.944 114.554 0.024 0.000 2.701 67 T HA -0.143 4.206 4.350 -0.000 0.000 0.263 67 T C 1.780 176.494 174.700 0.023 0.000 1.040 67 T CA 1.192 63.309 62.100 0.029 0.000 1.147 67 T CB -0.164 68.719 68.868 0.024 0.000 0.865 67 T HN 0.291 nan 8.240 nan 0.000 0.426 68 R N 0.822 121.327 120.500 0.007 0.000 2.096 68 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 68 R C 2.522 178.811 176.300 -0.019 0.000 1.139 68 R CA 1.766 57.858 56.100 -0.014 0.000 0.952 68 R CB -0.203 30.083 30.300 -0.023 0.000 0.854 68 R HN 0.483 nan 8.270 nan 0.000 0.436 69 Q N -0.558 119.241 119.800 -0.001 0.000 2.096 69 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 69 Q C 2.177 178.200 176.000 0.039 0.000 0.982 69 Q CA 1.667 57.476 55.803 0.010 0.000 0.850 69 Q CB -0.157 28.592 28.738 0.017 0.000 0.901 69 Q HN 0.486 nan 8.270 nan 0.000 0.422 70 A N 0.256 123.110 122.820 0.057 0.000 1.883 70 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 70 A C 2.303 179.967 177.584 0.133 0.000 1.186 70 A CA 1.697 53.796 52.037 0.104 0.000 0.624 70 A CB -0.784 18.278 19.000 0.103 0.000 0.822 70 A HN 0.237 nan 8.150 nan 0.000 0.444 71 V N -0.051 119.920 119.914 0.095 0.000 2.358 71 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 71 V C 2.426 178.590 176.094 0.116 0.000 1.047 71 V CA 2.269 64.636 62.300 0.111 0.000 1.035 71 V CB -0.704 31.163 31.823 0.072 0.000 0.658 71 V HN 0.542 nan 8.190 nan 0.000 0.452 72 K N -0.051 120.366 120.400 0.028 0.000 2.044 72 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 72 K C 2.416 179.166 176.600 0.250 0.000 1.049 72 K CA 1.822 58.134 56.287 0.042 0.000 0.927 72 K CB -0.313 32.122 32.500 -0.109 0.000 0.713 72 K HN 0.296 nan 8.250 nan 0.000 0.443 73 R N 0.783 121.385 120.500 0.171 0.000 2.091 73 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 73 R C 2.215 178.669 176.300 0.256 0.000 1.136 73 R CA 1.559 57.746 56.100 0.145 0.000 0.959 73 R CB -0.231 30.093 30.300 0.040 0.000 0.856 73 R HN 0.217 nan 8.270 nan 0.000 0.437 74 A N 1.035 124.060 122.820 0.342 0.000 1.898 74 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 74 A C 2.035 179.799 177.584 0.301 0.000 1.181 74 A CA 0.825 53.102 52.037 0.400 0.000 0.620 74 A CB -0.462 18.742 19.000 0.341 0.000 0.819 74 A HN 0.274 nan 8.150 nan 0.000 0.442 75 L N 0.368 121.763 121.223 0.286 0.000 2.012 75 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 75 L C 2.756 179.759 176.870 0.222 0.000 1.073 75 L CA 2.320 57.329 54.840 0.282 0.000 0.748 75 L CB -1.207 41.073 42.059 0.368 0.000 0.891 75 L HN 0.372 nan 8.230 nan 0.000 0.431 76 S N -0.605 115.231 115.700 0.226 0.000 2.382 76 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 76 S C 2.113 176.777 174.600 0.107 0.000 1.027 76 S CA 0.992 59.258 58.200 0.109 0.000 0.991 76 S CB -0.379 62.877 63.200 0.093 0.000 0.823 76 S HN 0.538 nan 8.310 nan 0.000 0.469 77 A N 1.745 124.674 122.820 0.181 0.000 1.902 77 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 77 A C 2.380 180.042 177.584 0.129 0.000 1.181 77 A CA 1.688 53.846 52.037 0.202 0.000 0.623 77 A CB -1.130 18.119 19.000 0.416 0.000 0.818 77 A HN 0.515 nan 8.150 nan 0.000 0.443 78 A N -0.538 122.357 122.820 0.125 0.000 1.902 78 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 78 A C 2.267 179.878 177.584 0.044 0.000 1.181 78 A CA 1.813 53.891 52.037 0.069 0.000 0.623 78 A CB -0.564 18.486 19.000 0.084 0.000 0.818 78 A HN 0.534 nan 8.150 nan 0.000 0.443 79 M N -0.558 119.070 119.600 0.047 0.000 2.108 79 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 79 M C 1.647 177.950 176.300 0.004 0.000 1.066 79 M CA 1.713 57.020 55.300 0.012 0.000 1.107 79 M CB -0.658 31.934 32.600 -0.013 0.000 1.356 79 M HN 0.319 nan 8.290 nan 0.000 0.406 80 D N 0.067 120.476 120.400 0.015 0.000 2.116 80 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 80 D C 2.044 178.350 176.300 0.009 0.000 0.998 80 D CA 1.379 55.386 54.000 0.012 0.000 0.836 80 D CB -0.304 40.514 40.800 0.030 0.000 0.951 80 D HN 0.090 nan 8.370 nan 0.000 0.449 81 R N 0.364 120.873 120.500 0.015 0.000 2.091 81 R HA 0.002 4.341 4.340 -0.000 0.000 0.238 81 R C 2.425 178.720 176.300 -0.010 0.000 1.136 81 R CA 0.677 56.778 56.100 0.001 0.000 0.959 81 R CB -0.800 29.496 30.300 -0.006 0.000 0.856 81 R HN 0.262 nan 8.270 nan 0.000 0.437 82 L N -0.032 121.184 121.223 -0.011 0.000 2.156 82 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 82 L C 1.884 178.745 176.870 -0.016 0.000 1.095 82 L CA 1.031 55.861 54.840 -0.016 0.000 0.770 82 L CB -0.330 41.721 42.059 -0.013 0.000 0.914 82 L HN 0.255 nan 8.230 nan 0.000 0.439 83 Q N -0.553 119.239 119.800 -0.014 0.000 2.482 83 Q HA -0.041 4.299 4.340 -0.000 0.000 0.209 83 Q C 1.926 177.918 176.000 -0.012 0.000 0.961 83 Q CA 0.548 56.342 55.803 -0.015 0.000 0.945 83 Q CB 0.136 28.863 28.738 -0.018 0.000 1.012 83 Q HN 0.565 nan 8.270 nan 0.000 0.515 84 M N 0.053 119.647 119.600 -0.010 0.000 2.558 84 M HA 0.075 4.555 4.480 -0.000 0.000 0.255 84 M C 0.062 176.356 176.300 -0.009 0.000 1.113 84 M CA 0.638 55.934 55.300 -0.008 0.000 1.097 84 M CB 0.507 33.105 32.600 -0.005 0.000 1.426 84 M HN 0.092 nan 8.290 nan 0.000 0.488 85 L N -1.982 119.233 121.223 -0.012 0.000 2.313 85 L HA 0.444 4.783 4.340 -0.000 0.000 0.268 85 L C 1.237 178.099 176.870 -0.014 0.000 1.010 85 L CA -0.661 54.172 54.840 -0.013 0.000 0.814 85 L CB 1.417 43.465 42.059 -0.017 0.000 1.304 85 L HN 0.056 nan 8.230 nan 0.000 0.441 86 T N -3.700 110.846 114.554 -0.013 0.000 3.046 86 T HA 0.123 4.472 4.350 -0.000 0.000 0.242 86 T C 0.617 175.308 174.700 -0.015 0.000 1.018 86 T CA 0.410 62.502 62.100 -0.013 0.000 1.131 86 T CB 0.208 69.070 68.868 -0.011 0.000 0.904 86 T HN 0.634 nan 8.240 nan 0.000 0.459 87 S N 1.293 116.985 115.700 -0.014 0.000 2.579 87 S HA 0.539 5.009 4.470 -0.000 0.000 0.272 87 S C -0.320 174.271 174.600 -0.016 0.000 1.141 87 S CA -0.520 57.671 58.200 -0.015 0.000 0.843 87 S CB 1.282 64.474 63.200 -0.013 0.000 1.122 87 S HN 0.555 nan 8.310 nan 0.000 0.468 88 T N 1.077 115.621 114.554 -0.017 0.000 2.940 88 T HA 0.442 4.792 4.350 -0.000 0.000 0.309 88 T C -2.292 172.399 174.700 -0.015 0.000 1.056 88 T CA -0.531 61.557 62.100 -0.020 0.000 1.137 88 T CB -0.517 68.341 68.868 -0.017 0.000 0.976 88 T HN 0.481 nan 8.240 nan 0.000 0.547 89 P HA 0.190 nan 4.420 nan 0.000 0.274 89 P C -1.950 175.347 177.300 -0.004 0.000 1.264 89 P CA -1.383 61.712 63.100 -0.008 0.000 0.795 89 P CB -0.319 31.376 31.700 -0.008 0.000 1.064 90 P HA -0.036 nan 4.420 nan 0.000 0.222 90 P C 0.536 177.842 177.300 0.010 0.000 1.153 90 P CA 1.380 64.484 63.100 0.007 0.000 0.798 90 P CB -0.025 31.681 31.700 0.010 0.000 0.796 91 N N -0.932 117.775 118.700 0.011 0.000 2.230 91 N HA 0.231 4.971 4.740 -0.000 0.000 0.202 91 N C 0.904 176.414 175.510 -0.001 0.000 1.119 91 N CA 0.747 53.806 53.050 0.015 0.000 0.851 91 N CB 0.248 38.753 38.487 0.030 0.000 0.990 91 N HN 0.060 nan 8.380 nan 0.000 0.497 92 G N 0.229 109.020 108.800 -0.015 0.000 2.698 92 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 92 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 92 G C -1.081 173.763 174.900 -0.094 0.000 1.345 92 G CA -0.689 44.387 45.100 -0.039 0.000 0.871 92 G HN 0.144 nan 8.290 nan 0.000 0.540 93 L N -0.462 120.672 121.223 -0.149 0.000 2.354 93 L HA 0.821 5.161 4.340 -0.000 0.000 0.264 93 L C 0.190 176.785 176.870 -0.458 0.000 1.008 93 L CA -1.142 53.538 54.840 -0.266 0.000 0.819 93 L CB 2.183 44.127 42.059 -0.193 0.000 1.339 93 L HN 1.337 nan 8.230 nan 0.000 0.420 94 V N 1.538 120.990 119.914 -0.771 0.000 2.760 94 V HA 0.680 4.799 4.120 -0.000 0.000 0.309 94 V C -1.556 173.943 176.094 -0.992 0.000 1.077 94 V CA -0.537 61.120 62.300 -1.072 0.000 0.910 94 V CB 2.088 33.024 31.823 -1.478 0.000 1.008 94 V HN 0.555 nan 8.190 nan 0.000 0.424 95 L N 5.814 126.478 121.223 -0.932 0.000 2.365 95 L HA 0.748 5.088 4.340 -0.000 0.000 0.273 95 L C -0.902 175.390 176.870 -0.964 0.000 1.000 95 L CA -0.056 54.383 54.840 -0.669 0.000 0.819 95 L CB 2.030 43.880 42.059 -0.350 0.000 1.284 95 L HN 0.701 nan 8.230 nan 0.000 0.418 96 F N 1.339 121.043 119.950 -0.409 0.000 2.518 96 F HA 0.675 5.205 4.527 0.004 0.000 0.323 96 F C -0.268 175.311 175.800 -0.367 0.000 1.129 96 F CA -0.605 56.968 58.000 -0.712 0.000 0.920 96 F CB 1.810 39.700 39.000 -1.850 0.000 1.160 96 F HN 0.322 nan 8.300 nan 0.000 0.440 97 c N 1.520 120.182 118.600 0.104 0.000 2.797 97 c HA 1.019 5.589 4.570 -0.000 0.000 0.306 97 c C 0.282 174.520 174.090 0.247 0.000 1.207 97 c CA -0.929 55.439 56.329 0.065 0.000 1.507 97 c CB 1.237 43.764 42.510 0.028 0.000 2.028 97 c HN 1.211 nan 8.230 nan 0.000 0.475 98 G N 1.107 109.917 108.800 0.017 0.000 2.343 98 G HA2 0.419 4.379 3.960 -0.000 0.000 0.289 98 G HA3 0.419 4.379 3.960 -0.000 0.000 0.289 98 G C -2.027 173.078 174.900 0.341 0.000 1.295 98 G CA -0.334 44.916 45.100 0.250 0.000 0.869 98 G HN 0.843 nan 8.290 nan 0.000 0.522 106 F N 1.651 121.697 119.950 0.160 0.000 2.495 106 F HA 0.591 5.118 4.527 0.000 0.000 0.327 106 F C -0.696 175.234 175.800 0.217 0.000 1.103 106 F CA -0.140 57.998 58.000 0.230 0.000 0.949 106 F CB 1.535 40.625 39.000 0.150 0.000 1.142 106 F HN 0.245 nan 8.300 nan 0.000 0.457 107 E N 4.072 123.942 120.200 -0.549 0.000 2.392 107 E HA 0.288 4.638 4.350 -0.000 0.000 0.279 107 E C -1.873 174.294 176.600 -0.722 0.000 0.964 107 E CA -0.770 55.328 56.400 -0.503 0.000 0.777 107 E CB 2.326 31.802 29.700 -0.373 0.000 1.249 107 E HN 0.675 nan 8.360 nan 0.000 0.449 108 c N 3.579 121.865 118.600 -0.524 0.000 2.437 108 c HA 0.483 5.053 4.570 -0.000 0.000 0.307 108 c C -0.825 173.079 174.090 -0.311 0.000 1.093 108 c CA -0.662 55.473 56.329 -0.324 0.000 1.463 108 c CB -1.443 41.001 42.510 -0.111 0.000 1.926 108 c HN 0.482 nan 8.230 nan 0.000 0.420 109 F N 5.079 124.928 119.950 -0.169 0.000 2.495 109 F HA 0.472 4.999 4.527 -0.000 0.000 0.365 109 F C 0.503 176.281 175.800 -0.037 0.000 1.090 109 F CA 0.137 58.099 58.000 -0.062 0.000 1.235 109 F CB 0.564 39.533 39.000 -0.051 0.000 1.119 109 F HN 0.375 nan 8.300 nan 0.000 0.562 110 M N 6.471 126.188 119.600 0.196 0.000 2.324 110 M HA 0.599 5.079 4.480 -0.000 0.000 0.288 110 M C -1.751 174.672 176.300 0.205 0.000 1.097 110 M CA -0.478 54.856 55.300 0.056 0.000 0.928 110 M CB 1.802 34.385 32.600 -0.028 0.000 1.648 110 M HN 0.641 nan 8.290 nan 0.000 0.460 111 F N 0.523 120.432 119.950 -0.068 0.000 2.817 111 F HA 0.736 5.263 4.527 -0.000 0.000 0.317 111 F C -1.514 174.248 175.800 -0.063 0.000 1.168 111 F CA -1.003 56.969 58.000 -0.046 0.000 0.911 111 F CB 1.188 40.177 39.000 -0.019 0.000 1.337 111 F HN 0.397 nan 8.300 nan 0.000 0.464 112 S N 2.652 118.445 115.700 0.155 0.000 2.451 112 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 112 S C -2.801 171.950 174.600 0.251 0.000 1.116 112 S CA -1.710 56.526 58.200 0.060 0.000 1.093 112 S CB 1.296 64.520 63.200 0.039 0.000 1.017 112 S HN 0.540 nan 8.310 nan 0.000 0.482 113 P HA 0.348 nan 4.420 nan 0.000 0.279 113 P C -2.402 174.984 177.300 0.144 0.000 1.252 113 P CA -1.723 61.530 63.100 0.254 0.000 0.811 113 P CB 0.327 32.145 31.700 0.197 0.000 1.035 114 P HA -0.097 nan 4.420 nan 0.000 0.220 114 P C 0.421 177.761 177.300 0.067 0.000 1.148 114 P CA 1.609 64.755 63.100 0.076 0.000 0.803 114 P CB 0.088 31.824 31.700 0.060 0.000 0.782 115 E N -0.142 120.105 120.200 0.080 0.000 2.191 115 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 115 E C -2.956 173.684 176.600 0.066 0.000 0.948 115 E CA -3.229 53.212 56.400 0.069 0.000 0.802 115 E CB 1.091 30.838 29.700 0.078 0.000 1.137 115 E HN -0.029 nan 8.360 nan 0.000 0.397 116 P HA 0.167 nan 4.420 nan 0.000 0.276 116 P C -0.049 177.280 177.300 0.049 0.000 1.243 116 P CA -0.122 63.003 63.100 0.042 0.000 0.768 116 P CB 0.319 32.040 31.700 0.034 0.000 0.856 117 I N 0.977 121.572 120.570 0.041 0.000 2.662 117 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 117 I C 1.017 177.153 176.117 0.032 0.000 1.046 117 I CA -0.533 60.788 61.300 0.036 0.000 1.361 117 I CB 1.054 39.065 38.000 0.019 0.000 1.429 117 I HN 0.173 nan 8.210 nan 0.000 0.558 118 R N 2.121 122.642 120.500 0.035 0.000 2.507 118 R HA 0.296 4.636 4.340 -0.000 0.000 0.230 118 R C -0.338 176.000 176.300 0.063 0.000 0.897 118 R CA 0.052 56.181 56.100 0.049 0.000 1.006 118 R CB 0.616 30.948 30.300 0.053 0.000 1.341 118 R HN 0.614 nan 8.270 nan 0.000 0.604 119 V N 2.167 122.110 119.914 0.048 0.000 2.328 119 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 119 V C -0.658 175.470 176.094 0.056 0.000 1.021 119 V CA -1.179 61.174 62.300 0.087 0.000 0.838 119 V CB 0.412 32.323 31.823 0.146 0.000 0.999 119 V HN 0.143 nan 8.190 nan 0.000 0.447 120 F N 7.824 127.783 119.950 0.014 0.000 2.602 120 F HA 0.389 4.917 4.527 0.001 0.000 0.367 120 F C -0.769 175.097 175.800 0.109 0.000 1.126 120 F CA 0.449 58.470 58.000 0.034 0.000 1.321 120 F CB 0.330 39.347 39.000 0.030 0.000 1.094 120 F HN 0.666 nan 8.300 nan 0.000 0.594 121 Y N 6.559 126.290 120.300 -0.948 0.000 2.482 121 Y HA 0.388 4.937 4.550 -0.001 0.000 0.334 121 Y C -2.066 173.435 175.900 -0.664 0.000 1.091 121 Y CA -1.244 56.496 58.100 -0.600 0.000 1.027 121 Y CB 1.010 39.188 38.460 -0.470 0.000 1.306 121 Y HN 0.619 nan 8.280 nan 0.000 0.446 122 Y N 6.412 126.225 120.300 -0.811 0.000 2.421 122 Y HA 0.809 5.359 4.550 0.001 0.000 0.339 122 Y C -1.423 174.231 175.900 -0.410 0.000 0.996 122 Y CA -0.888 56.939 58.100 -0.455 0.000 1.046 122 Y CB 1.462 39.782 38.460 -0.232 0.000 1.226 122 Y HN 0.794 nan 8.280 nan 0.000 0.445 123 R N 2.559 122.485 120.500 -0.956 0.000 2.629 123 R HA 0.560 4.900 4.340 -0.000 0.000 0.266 123 R C -1.756 174.231 176.300 -0.522 0.000 1.051 123 R CA -0.491 55.206 56.100 -0.671 0.000 0.895 123 R CB 1.755 31.930 30.300 -0.209 0.000 1.246 123 R HN 0.825 nan 8.270 nan 0.000 0.459 124 T N -0.413 113.956 114.554 -0.308 0.000 2.792 124 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 124 T C -0.748 173.946 174.700 -0.009 0.000 0.990 124 T CA -0.718 61.321 62.100 -0.102 0.000 0.960 124 T CB 1.638 70.481 68.868 -0.042 0.000 0.939 124 T HN 0.439 nan 8.240 nan 0.000 0.439 125 D N 0.950 121.373 120.400 0.038 0.000 2.752 125 D HA 0.347 4.987 4.640 -0.000 0.000 0.313 125 D C 0.408 176.725 176.300 0.028 0.000 1.225 125 D CA -0.762 53.264 54.000 0.044 0.000 0.976 125 D CB 2.238 43.083 40.800 0.075 0.000 1.443 125 D HN 0.497 nan 8.370 nan 0.000 0.515 126 K N -0.280 120.131 120.400 0.019 0.000 2.486 126 K HA 0.065 4.384 4.320 -0.000 0.000 0.194 126 K C 0.743 177.324 176.600 -0.032 0.000 1.033 126 K CA 0.604 56.890 56.287 -0.001 0.000 1.004 126 K CB 0.355 32.858 32.500 0.005 0.000 0.798 126 K HN 0.230 nan 8.250 nan 0.000 0.495 127 R N -0.897 119.586 120.500 -0.028 0.000 2.781 127 R HA 0.293 4.633 4.340 -0.000 0.000 0.269 127 R C -1.212 175.079 176.300 -0.015 0.000 1.025 127 R CA -0.896 55.159 56.100 -0.075 0.000 0.914 127 R CB 0.436 30.732 30.300 -0.008 0.000 1.236 127 R HN -0.297 nan 8.270 nan 0.000 0.465 128 F N 1.159 121.142 119.950 0.055 0.000 2.429 128 F HA 0.298 4.825 4.527 0.000 0.000 0.348 128 F C 0.740 176.600 175.800 0.099 0.000 1.109 128 F CA -0.982 57.044 58.000 0.045 0.000 1.232 128 F CB 0.579 39.361 39.000 -0.363 0.000 1.157 128 F HN 0.218 nan 8.300 nan 0.000 0.564 129 I N 2.772 123.652 120.570 0.517 0.000 2.301 129 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 129 I C 1.159 177.574 176.117 0.496 0.000 1.046 129 I CA 0.026 61.567 61.300 0.401 0.000 1.282 129 I CB 0.309 38.554 38.000 0.408 0.000 1.409 129 I HN 0.719 nan 8.210 nan 0.000 0.484 130 T N 0.215 114.931 114.554 0.271 0.000 3.023 130 T HA 0.029 4.379 4.350 -0.000 0.000 0.253 130 T C 0.966 175.814 174.700 0.247 0.000 1.038 130 T CA -0.021 62.244 62.100 0.275 0.000 0.962 130 T CB 0.161 69.065 68.868 0.060 0.000 1.018 130 T HN 0.352 nan 8.240 nan 0.000 0.521 131 D N 2.161 122.610 120.400 0.082 0.000 2.984 131 D HA -0.232 4.408 4.640 -0.000 0.000 0.266 131 D C 1.377 177.612 176.300 -0.109 0.000 1.083 131 D CA 2.177 56.076 54.000 -0.168 0.000 0.985 131 D CB -0.823 39.608 40.800 -0.615 0.000 1.137 131 D HN 0.536 nan 8.370 nan 0.000 0.495 132 F N -0.067 119.798 119.950 -0.141 0.000 2.202 132 F HA -0.034 4.493 4.527 -0.001 0.000 0.301 132 F C 2.494 178.319 175.800 0.042 0.000 1.082 132 F CA 0.500 58.436 58.000 -0.107 0.000 1.313 132 F CB -0.738 38.109 39.000 -0.254 0.000 1.024 132 F HN 0.008 nan 8.300 nan 0.000 0.495 133 L N -0.270 121.168 121.223 0.359 0.000 2.131 133 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 133 L C 2.273 179.232 176.870 0.149 0.000 1.087 133 L CA 1.103 56.110 54.840 0.279 0.000 0.767 133 L CB -0.693 41.567 42.059 0.334 0.000 0.917 133 L HN 0.125 nan 8.230 nan 0.000 0.441 134 E N 0.158 120.420 120.200 0.103 0.000 2.265 134 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 134 E C 1.248 177.866 176.600 0.029 0.000 0.996 134 E CA 0.862 57.289 56.400 0.045 0.000 0.832 134 E CB -0.052 29.658 29.700 0.016 0.000 0.756 134 E HN 0.470 nan 8.360 nan 0.000 0.491 135 D N 0.029 120.449 120.400 0.033 0.000 2.317 135 D HA -0.069 4.570 4.640 -0.000 0.000 0.211 135 D C 1.533 177.851 176.300 0.030 0.000 0.966 135 D CA 0.781 54.790 54.000 0.015 0.000 0.876 135 D CB 0.193 40.991 40.800 -0.004 0.000 0.927 135 D HN 0.124 nan 8.370 nan 0.000 0.519 136 M N -0.379 119.253 119.600 0.053 0.000 2.308 136 M HA 0.106 4.586 4.480 -0.000 0.000 0.269 136 M C 1.157 177.482 176.300 0.042 0.000 1.040 136 M CA 0.252 55.582 55.300 0.050 0.000 1.024 136 M CB 0.895 33.537 32.600 0.070 0.000 1.465 136 M HN -0.223 nan 8.290 nan 0.000 0.517 137 V N 0.310 120.247 119.914 0.039 0.000 3.541 137 V HA 0.126 4.245 4.120 -0.000 0.000 0.267 137 V C 0.253 176.356 176.094 0.014 0.000 1.213 137 V CA 0.497 62.811 62.300 0.024 0.000 1.149 137 V CB -0.283 31.552 31.823 0.019 0.000 0.822 137 V HN 0.397 nan 8.190 nan 0.000 0.462 138 E N 1.241 121.450 120.200 0.015 0.000 2.134 138 E HA 0.212 4.561 4.350 -0.000 0.000 0.278 138 E C -0.840 175.763 176.600 0.006 0.000 0.959 138 E CA -0.753 55.651 56.400 0.007 0.000 0.783 138 E CB 0.748 30.450 29.700 0.002 0.000 1.095 138 E HN 0.479 nan 8.360 nan 0.000 0.399 139 D N 3.495 123.897 120.400 0.004 0.000 2.531 139 D HA -0.071 4.568 4.640 -0.000 0.000 0.239 139 D C -0.334 175.966 176.300 0.000 0.000 1.144 139 D CA 0.656 54.658 54.000 0.003 0.000 0.869 139 D CB 0.133 40.935 40.800 0.004 0.000 1.160 139 D HN 0.371 nan 8.370 nan 0.000 0.484 140 N N 1.980 120.680 118.700 0.001 0.000 3.103 140 N HA 0.001 4.741 4.740 -0.000 0.000 0.305 140 N C -0.041 175.467 175.510 -0.004 0.000 1.232 140 N CA -0.209 52.840 53.050 -0.003 0.000 1.190 140 N CB -0.339 38.147 38.487 -0.002 0.000 1.461 140 N HN 0.508 nan 8.380 nan 0.000 0.538 141 N N -0.780 117.917 118.700 -0.005 0.000 2.377 141 N HA 0.163 4.903 4.740 -0.000 0.000 0.259 141 N C -0.571 174.933 175.510 -0.010 0.000 1.332 141 N CA -0.596 52.451 53.050 -0.005 0.000 0.877 141 N CB 0.685 39.172 38.487 0.001 0.000 1.299 141 N HN 0.034 nan 8.380 nan 0.000 0.501 142 A N 1.239 124.050 122.820 -0.016 0.000 2.401 142 A HA 0.486 4.806 4.320 -0.000 0.000 0.259 142 A C -0.170 177.397 177.584 -0.028 0.000 1.103 142 A CA -0.185 51.837 52.037 -0.024 0.000 0.789 142 A CB 0.374 19.358 19.000 -0.027 0.000 1.035 142 A HN 0.352 nan 8.150 nan 0.000 0.491 143 I N 2.371 122.919 120.570 -0.037 0.000 2.406 143 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 143 I C 0.868 176.955 176.117 -0.049 0.000 0.999 143 I CA -0.150 61.126 61.300 -0.040 0.000 1.124 143 I CB 0.911 38.884 38.000 -0.045 0.000 1.289 143 I HN 0.720 nan 8.210 nan 0.000 0.441 144 G N 6.634 115.410 108.800 -0.040 0.000 2.420 144 G HA2 0.699 4.658 3.960 -0.000 0.000 0.284 144 G HA3 0.699 4.658 3.960 -0.000 0.000 0.284 144 G C -0.621 174.254 174.900 -0.042 0.000 1.177 144 G CA -0.310 44.766 45.100 -0.040 0.000 0.841 144 G HN 0.494 nan 8.290 nan 0.000 0.527 145 I N 0.938 121.479 120.570 -0.049 0.000 2.533 145 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 145 I C -0.660 175.424 176.117 -0.056 0.000 1.056 145 I CA -0.503 60.766 61.300 -0.052 0.000 1.057 145 I CB 2.417 40.377 38.000 -0.067 0.000 1.240 145 I HN 0.229 nan 8.210 nan 0.000 0.423 146 I N 6.736 127.269 120.570 -0.062 0.000 2.410 146 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 146 I C -0.487 175.547 176.117 -0.138 0.000 1.009 146 I CA -0.385 60.847 61.300 -0.113 0.000 1.111 146 I CB 1.423 39.342 38.000 -0.135 0.000 1.262 146 I HN 0.366 nan 8.210 nan 0.000 0.443 147 I N 7.013 127.507 120.570 -0.127 0.000 2.315 147 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 147 I C -0.445 175.579 176.117 -0.154 0.000 1.006 147 I CA -0.697 60.538 61.300 -0.108 0.000 1.265 147 I CB 1.250 39.221 38.000 -0.049 0.000 1.387 147 I HN 0.202 nan 8.210 nan 0.000 0.475 148 V N 5.925 125.732 119.914 -0.178 0.000 2.540 148 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 148 V C -0.216 175.860 176.094 -0.030 0.000 1.035 148 V CA -0.682 61.496 62.300 -0.203 0.000 0.873 148 V CB 1.860 33.383 31.823 -0.501 0.000 0.992 148 V HN 0.707 nan 8.190 nan 0.000 0.428 149 E N 2.093 122.357 120.200 0.106 0.000 2.392 149 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 149 E C 0.582 177.350 176.600 0.280 0.000 0.924 149 E CA -0.909 55.569 56.400 0.129 0.000 0.784 149 E CB 2.398 32.119 29.700 0.036 0.000 1.292 149 E HN 0.689 nan 8.360 nan 0.000 0.447 150 R N 0.997 121.595 120.500 0.162 0.000 2.139 150 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 150 R C 0.402 176.581 176.300 -0.202 0.000 1.145 150 R CA 2.284 58.406 56.100 0.036 0.000 0.976 150 R CB -0.182 30.069 30.300 -0.082 0.000 0.866 150 R HN 0.448 nan 8.270 nan 0.000 0.449 151 D N -1.079 119.112 120.400 -0.349 0.000 2.582 151 D HA 0.116 4.756 4.640 -0.000 0.000 0.246 151 D C -0.325 175.467 176.300 -0.847 0.000 1.334 151 D CA -0.346 53.185 54.000 -0.782 0.000 0.805 151 D CB 0.253 40.768 40.800 -0.476 0.000 1.087 151 D HN 0.390 nan 8.370 nan 0.000 0.499 152 Q N -0.254 119.292 119.800 -0.423 0.000 2.545 152 Q HA 0.612 4.951 4.340 -0.000 0.000 0.273 152 Q C -2.237 173.935 176.000 0.287 0.000 0.975 152 Q CA -0.737 55.058 55.803 -0.013 0.000 0.876 152 Q CB 2.142 30.850 28.738 -0.051 0.000 1.472 152 Q HN 0.172 nan 8.270 nan 0.000 0.389 153 A N 1.449 124.449 122.820 0.300 0.000 2.594 153 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 153 A C -1.383 176.229 177.584 0.047 0.000 1.071 153 A CA -0.453 51.660 52.037 0.127 0.000 0.685 153 A CB 2.431 21.450 19.000 0.031 0.000 1.285 153 A HN 0.498 nan 8.150 nan 0.000 0.405 154 T N 1.534 116.078 114.554 -0.017 0.000 2.881 154 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 154 T C -0.692 173.976 174.700 -0.053 0.000 1.000 154 T CA -0.054 62.034 62.100 -0.020 0.000 0.978 154 T CB 0.769 69.632 68.868 -0.009 0.000 0.997 154 T HN 0.463 nan 8.240 nan 0.000 0.443 155 I N 2.400 122.944 120.570 -0.044 0.000 2.378 155 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 155 I C 0.726 176.819 176.117 -0.041 0.000 0.992 155 I CA -0.497 60.773 61.300 -0.050 0.000 1.154 155 I CB 1.663 39.636 38.000 -0.045 0.000 1.315 155 I HN 0.739 nan 8.210 nan 0.000 0.448 156 G N 5.516 114.287 108.800 -0.048 0.000 2.730 156 G HA2 0.792 4.752 3.960 -0.000 0.000 0.289 156 G HA3 0.792 4.752 3.960 -0.000 0.000 0.289 156 G C -1.953 172.912 174.900 -0.058 0.000 1.341 156 G CA -0.540 44.529 45.100 -0.052 0.000 0.932 156 G HN 0.367 nan 8.290 nan 0.000 0.481 157 L N -0.192 120.992 121.223 -0.065 0.000 2.470 157 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 157 L C -1.616 175.204 176.870 -0.084 0.000 0.964 157 L CA -0.762 54.040 54.840 -0.064 0.000 0.839 157 L CB 2.015 44.046 42.059 -0.047 0.000 1.276 157 L HN 0.524 nan 8.230 nan 0.000 0.403 158 L N 4.824 125.991 121.223 -0.093 0.000 2.313 158 L HA 0.653 4.993 4.340 -0.000 0.000 0.283 158 L C -1.163 175.671 176.870 -0.060 0.000 1.013 158 L CA -0.034 54.739 54.840 -0.111 0.000 0.816 158 L CB 1.243 43.201 42.059 -0.167 0.000 1.236 158 L HN 0.616 nan 8.230 nan 0.000 0.419 159 K N 4.560 124.938 120.400 -0.036 0.000 2.545 159 K HA 0.644 4.964 4.320 -0.000 0.000 0.252 159 K C 0.356 176.965 176.600 0.014 0.000 0.948 159 K CA -0.226 56.054 56.287 -0.011 0.000 0.827 159 K CB 1.626 34.119 32.500 -0.011 0.000 1.128 159 K HN 0.882 nan 8.250 nan 0.000 0.429 160 G N 2.486 111.301 108.800 0.024 0.000 2.629 160 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.313 160 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.313 160 G C 0.705 175.665 174.900 0.100 0.000 1.217 160 G CA 0.453 45.581 45.100 0.045 0.000 0.994 160 G HN 0.673 nan 8.290 nan 0.000 0.549 161 A N 0.351 123.235 122.820 0.106 0.000 2.275 161 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 161 A C 1.283 179.013 177.584 0.243 0.000 1.201 161 A CA 0.750 52.907 52.037 0.201 0.000 0.843 161 A CB -0.010 19.024 19.000 0.056 0.000 0.873 161 A HN 0.533 nan 8.150 nan 0.000 0.492 162 R N 0.077 120.649 120.500 0.119 0.000 2.196 162 R HA 0.482 4.822 4.340 -0.000 0.000 0.340 162 R C -1.327 174.981 176.300 0.013 0.000 1.043 162 R CA -0.432 55.711 56.100 0.073 0.000 0.883 162 R CB 0.974 31.291 30.300 0.029 0.000 1.078 162 R HN 0.241 nan 8.270 nan 0.000 0.462 163 L N 3.274 124.500 121.223 0.004 0.000 2.333 163 L HA 0.346 4.685 4.340 -0.000 0.000 0.280 163 L C -0.578 176.265 176.870 -0.045 0.000 1.004 163 L CA -0.190 54.586 54.840 -0.108 0.000 0.820 163 L CB 1.388 43.283 42.059 -0.272 0.000 1.247 163 L HN 0.710 nan 8.230 nan 0.000 0.416 164 E N 3.574 123.742 120.200 -0.054 0.000 2.367 164 E HA 0.544 4.894 4.350 -0.000 0.000 0.273 164 E C -1.608 174.972 176.600 -0.034 0.000 0.903 164 E CA -1.096 55.287 56.400 -0.029 0.000 0.764 164 E CB 1.955 31.644 29.700 -0.018 0.000 1.252 164 E HN 0.273 nan 8.360 nan 0.000 0.446 165 V N 3.668 123.570 119.914 -0.021 0.000 2.488 165 V HA 0.063 4.183 4.120 -0.000 0.000 0.277 165 V C 0.959 177.044 176.094 -0.016 0.000 1.046 165 V CA -0.088 62.200 62.300 -0.019 0.000 0.986 165 V CB 0.755 32.573 31.823 -0.008 0.000 0.989 165 V HN 0.744 nan 8.190 nan 0.000 0.475 166 L N 3.179 124.390 121.223 -0.020 0.000 2.253 166 L HA 0.292 4.632 4.340 -0.000 0.000 0.205 166 L C 0.766 177.629 176.870 -0.011 0.000 1.078 166 L CA 0.607 55.436 54.840 -0.017 0.000 0.805 166 L CB 0.118 42.163 42.059 -0.023 0.000 0.963 166 L HN 0.564 nan 8.230 nan 0.000 0.459 167 K N 0.042 120.435 120.400 -0.010 0.000 2.572 167 K HA 0.310 4.630 4.320 -0.000 0.000 0.263 167 K C -1.544 175.058 176.600 0.002 0.000 0.932 167 K CA -0.311 55.974 56.287 -0.003 0.000 0.838 167 K CB 1.800 34.296 32.500 -0.007 0.000 1.366 167 K HN -0.102 nan 8.250 nan 0.000 0.425 168 E N 3.102 123.312 120.200 0.017 0.000 2.227 168 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 168 E C -1.020 175.617 176.600 0.062 0.000 0.907 168 E CA -1.073 55.348 56.400 0.035 0.000 0.786 168 E CB 1.845 31.565 29.700 0.034 0.000 1.191 168 E HN 0.298 nan 8.360 nan 0.000 0.411 169 L N 1.544 122.834 121.223 0.112 0.000 2.409 169 L HA 0.415 4.755 4.340 -0.000 0.000 0.262 169 L C -0.472 176.573 176.870 0.290 0.000 0.992 169 L CA -0.544 54.413 54.840 0.196 0.000 0.817 169 L CB 2.065 44.234 42.059 0.182 0.000 1.350 169 L HN 0.442 nan 8.230 nan 0.000 0.411 170 E N 0.413 120.771 120.200 0.263 0.000 2.343 170 E HA 0.795 5.144 4.350 -0.000 0.000 0.270 170 E C -0.825 175.780 176.600 0.008 0.000 0.895 170 E CA -0.978 55.460 56.400 0.063 0.000 0.767 170 E CB 2.792 32.502 29.700 0.016 0.000 1.248 170 E HN 0.709 nan 8.360 nan 0.000 0.440 171 G N 0.733 109.263 108.800 -0.449 0.000 2.642 171 G HA2 0.513 4.472 3.960 -0.000 0.000 0.293 171 G HA3 0.513 4.472 3.960 -0.000 0.000 0.293 171 G C -1.801 172.983 174.900 -0.195 0.000 1.341 171 G CA -0.640 44.258 45.100 -0.337 0.000 0.916 171 G HN 0.328 nan 8.290 nan 0.000 0.474 172 F N 1.500 121.342 119.950 -0.180 0.000 2.411 172 F HA 0.648 5.174 4.527 -0.001 0.000 0.350 172 F C -0.364 175.340 175.800 -0.160 0.000 1.114 172 F CA -0.651 57.262 58.000 -0.146 0.000 1.135 172 F CB 1.615 40.564 39.000 -0.085 0.000 1.120 172 F HN 0.220 nan 8.300 nan 0.000 0.495 173 V N 7.557 126.949 119.914 -0.871 0.000 2.757 173 V HA 0.185 4.305 4.120 -0.000 0.000 0.262 173 V C -2.014 173.644 176.094 -0.726 0.000 0.971 173 V CA -1.176 60.715 62.300 -0.681 0.000 0.906 173 V CB 0.914 32.484 31.823 -0.422 0.000 1.056 173 V HN 0.708 nan 8.190 nan 0.000 0.489 188 E N 1.200 121.530 120.200 0.217 0.000 2.401 188 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 188 E C 1.572 178.208 176.600 0.060 0.000 1.023 188 E CA 1.228 57.675 56.400 0.078 0.000 0.859 188 E CB 0.031 29.835 29.700 0.173 0.000 0.780 188 E HN 0.342 nan 8.360 nan 0.000 0.523 189 R N 1.151 121.707 120.500 0.092 0.000 2.070 189 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 189 R C 2.275 178.594 176.300 0.030 0.000 1.138 189 R CA 1.870 58.006 56.100 0.059 0.000 0.936 189 R CB -0.404 29.935 30.300 0.066 0.000 0.839 189 R HN 0.267 nan 8.270 nan 0.000 0.429 190 I N 0.283 120.867 120.570 0.024 0.000 2.179 190 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 190 I C 1.864 177.970 176.117 -0.020 0.000 1.088 190 I CA 0.951 62.256 61.300 0.009 0.000 1.357 190 I CB -0.360 37.647 38.000 0.011 0.000 1.051 190 I HN 0.162 nan 8.210 nan 0.000 0.409 191 I N 0.736 121.275 120.570 -0.052 0.000 2.264 191 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 191 I C 2.510 178.575 176.117 -0.087 0.000 1.111 191 I CA 1.662 62.902 61.300 -0.099 0.000 1.382 191 I CB -1.248 36.666 38.000 -0.144 0.000 1.060 191 I HN 0.390 nan 8.210 nan 0.000 0.418 192 E N 0.667 120.840 120.200 -0.046 0.000 2.077 192 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 192 E C 2.245 178.828 176.600 -0.028 0.000 0.989 192 E CA 1.352 57.733 56.400 -0.031 0.000 0.800 192 E CB -0.026 29.682 29.700 0.013 0.000 0.746 192 E HN 0.502 nan 8.360 nan 0.000 0.452 193 Q N -0.142 119.655 119.800 -0.006 0.000 2.124 193 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 193 Q C 2.091 178.088 176.000 -0.005 0.000 0.977 193 Q CA 1.648 57.458 55.803 0.012 0.000 0.850 193 Q CB -0.005 28.748 28.738 0.025 0.000 0.901 193 Q HN 0.338 nan 8.270 nan 0.000 0.429 194 M N -0.588 118.995 119.600 -0.030 0.000 2.099 194 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 194 M C 2.149 178.398 176.300 -0.086 0.000 1.067 194 M CA 1.170 56.450 55.300 -0.033 0.000 1.124 194 M CB -0.107 32.464 32.600 -0.049 0.000 1.353 194 M HN 0.110 nan 8.290 nan 0.000 0.410 195 V N 0.663 120.465 119.914 -0.186 0.000 2.332 195 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 195 V C 1.871 177.669 176.094 -0.493 0.000 1.055 195 V CA 2.329 64.390 62.300 -0.398 0.000 1.038 195 V CB -0.893 30.642 31.823 -0.480 0.000 0.651 195 V HN 0.487 nan 8.190 nan 0.000 0.450 196 D N -0.016 120.250 120.400 -0.223 0.000 2.116 196 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 196 D C 2.098 178.422 176.300 0.041 0.000 0.998 196 D CA 1.762 55.751 54.000 -0.018 0.000 0.836 196 D CB -0.043 40.828 40.800 0.119 0.000 0.951 196 D HN 0.420 nan 8.370 nan 0.000 0.449 197 E N -0.994 119.232 120.200 0.044 0.000 2.077 197 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 197 E C 1.752 178.411 176.600 0.099 0.000 0.989 197 E CA 0.697 57.150 56.400 0.089 0.000 0.800 197 E CB -0.501 29.250 29.700 0.086 0.000 0.746 197 E HN 0.411 nan 8.360 nan 0.000 0.452 198 F N -0.170 119.733 119.950 -0.078 0.000 2.126 198 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 198 F C 1.726 177.575 175.800 0.080 0.000 1.096 198 F CA 1.174 59.149 58.000 -0.042 0.000 1.255 198 F CB -0.226 38.703 39.000 -0.118 0.000 0.997 198 F HN 0.036 nan 8.300 nan 0.000 0.479 199 F N 0.930 120.726 119.950 -0.257 0.000 2.216 199 F HA -0.110 4.416 4.527 -0.001 0.000 0.300 199 F C 2.284 177.889 175.800 -0.324 0.000 1.085 199 F CA 1.090 58.788 58.000 -0.504 0.000 1.326 199 F CB -1.281 37.025 39.000 -1.157 0.000 1.027 199 F HN 0.019 nan 8.300 nan 0.000 0.497 200 K N 0.156 120.615 120.400 0.099 0.000 2.057 200 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 200 K C 2.152 178.816 176.600 0.107 0.000 1.050 200 K CA 1.040 57.481 56.287 0.257 0.000 0.935 200 K CB -0.135 32.518 32.500 0.255 0.000 0.715 200 K HN 0.071 nan 8.250 nan 0.000 0.439 201 K N 0.938 121.339 120.400 0.001 0.000 2.009 201 K HA -0.159 4.160 4.320 -0.000 0.000 0.210 201 K C 1.941 178.472 176.600 -0.115 0.000 1.049 201 K CA 1.495 57.748 56.287 -0.058 0.000 0.929 201 K CB -0.041 32.408 32.500 -0.084 0.000 0.714 201 K HN -0.069 nan 8.250 nan 0.000 0.440 202 V N 0.738 120.491 119.914 -0.268 0.000 2.287 202 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 202 V C 2.450 178.570 176.094 0.045 0.000 1.053 202 V CA 2.183 64.343 62.300 -0.233 0.000 1.027 202 V CB -1.133 30.414 31.823 -0.461 0.000 0.646 202 V HN 0.620 nan 8.190 nan 0.000 0.447 203 G N -0.622 108.322 108.800 0.240 0.000 2.446 203 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 203 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 203 G C 1.483 176.460 174.900 0.127 0.000 1.168 203 G CA 1.058 46.321 45.100 0.271 0.000 0.771 203 G HN 0.570 nan 8.290 nan 0.000 0.551 204 E N -0.097 120.156 120.200 0.088 0.000 2.051 204 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 204 E C 2.402 179.019 176.600 0.028 0.000 0.991 204 E CA 1.124 57.554 56.400 0.050 0.000 0.799 204 E CB -0.083 29.644 29.700 0.045 0.000 0.748 204 E HN 0.406 nan 8.360 nan 0.000 0.449 205 E N 0.846 121.053 120.200 0.013 0.000 2.038 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 205 E C 1.851 178.451 176.600 0.001 0.000 1.000 205 E CA 1.555 57.954 56.400 -0.003 0.000 0.803 205 E CB -0.315 29.370 29.700 -0.026 0.000 0.750 205 E HN 0.248 nan 8.360 nan 0.000 0.448 206 A N -0.115 122.713 122.820 0.013 0.000 1.865 206 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 206 A C 2.470 180.061 177.584 0.012 0.000 1.191 206 A CA 2.262 54.310 52.037 0.019 0.000 0.623 206 A CB -0.971 18.069 19.000 0.066 0.000 0.826 206 A HN 0.309 nan 8.150 nan 0.000 0.444 207 S N 0.178 115.890 115.700 0.021 0.000 2.370 207 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 207 S C 1.765 176.356 174.600 -0.014 0.000 1.033 207 S CA 1.630 59.828 58.200 -0.003 0.000 1.011 207 S CB -0.662 62.539 63.200 0.001 0.000 0.852 207 S HN 0.758 nan 8.310 nan 0.000 0.457 208 N N 0.871 119.567 118.700 -0.006 0.000 2.166 208 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 208 N C 1.570 177.068 175.510 -0.019 0.000 1.019 208 N CA 0.978 54.022 53.050 -0.011 0.000 0.856 208 N CB -0.204 38.281 38.487 -0.004 0.000 0.993 208 N HN 0.295 nan 8.380 nan 0.000 0.426 209 L N -0.206 121.006 121.223 -0.018 0.000 2.162 209 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 209 L C 1.467 178.319 176.870 -0.030 0.000 1.086 209 L CA 0.498 55.324 54.840 -0.023 0.000 0.778 209 L CB 0.072 42.118 42.059 -0.021 0.000 0.928 209 L HN 0.171 nan 8.230 nan 0.000 0.446 210 L N -1.744 119.461 121.223 -0.030 0.000 2.425 210 L HA 0.073 4.413 4.340 -0.000 0.000 0.215 210 L C 2.238 179.079 176.870 -0.048 0.000 1.065 210 L CA 0.852 55.670 54.840 -0.036 0.000 0.842 210 L CB -0.389 41.653 42.059 -0.030 0.000 1.033 210 L HN -0.102 nan 8.230 nan 0.000 0.474 211 V N 1.197 121.078 119.914 -0.055 0.000 2.332 211 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 211 V C -0.286 175.768 176.094 -0.067 0.000 1.055 211 V CA 1.976 64.231 62.300 -0.076 0.000 1.038 211 V CB -1.370 30.400 31.823 -0.089 0.000 0.651 211 V HN 0.277 nan 8.190 nan 0.000 0.450 212 P HA -0.114 nan 4.420 nan 0.000 0.215 212 P C 1.810 179.078 177.300 -0.053 0.000 1.153 212 P CA 1.101 64.169 63.100 -0.053 0.000 0.853 212 P CB -0.066 31.602 31.700 -0.052 0.000 0.788 213 L N -0.353 120.839 121.223 -0.051 0.000 2.042 213 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 213 L C 2.469 179.312 176.870 -0.045 0.000 1.076 213 L CA 2.128 56.940 54.840 -0.047 0.000 0.749 213 L CB -1.950 40.083 42.059 -0.043 0.000 0.893 213 L HN -0.074 nan 8.230 nan 0.000 0.432 214 A N -1.173 121.616 122.820 -0.052 0.000 1.969 214 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 214 A C 2.212 179.765 177.584 -0.051 0.000 1.169 214 A CA 1.357 53.361 52.037 -0.054 0.000 0.635 214 A CB -0.369 18.587 19.000 -0.072 0.000 0.810 214 A HN 0.510 nan 8.150 nan 0.000 0.445 215 E N 0.001 120.169 120.200 -0.054 0.000 2.107 215 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 215 E C 1.606 178.188 176.600 -0.031 0.000 0.982 215 E CA 0.950 57.324 56.400 -0.043 0.000 0.809 215 E CB -0.167 29.506 29.700 -0.044 0.000 0.756 215 E HN 0.555 nan 8.360 nan 0.000 0.459 216 K N -0.254 120.125 120.400 -0.034 0.000 2.515 216 K HA -0.041 4.279 4.320 -0.000 0.000 0.196 216 K C 1.210 177.799 176.600 -0.019 0.000 1.038 216 K CA 0.538 56.808 56.287 -0.027 0.000 0.967 216 K CB 0.153 32.631 32.500 -0.037 0.000 0.780 216 K HN 0.282 nan 8.250 nan 0.000 0.483 217 G N 0.405 109.192 108.800 -0.021 0.000 2.205 217 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 217 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 217 G C 0.957 175.848 174.900 -0.015 0.000 0.980 217 G CA 0.432 45.523 45.100 -0.016 0.000 0.632 217 G HN 0.161 nan 8.290 nan 0.000 0.533 218 V N 0.029 119.932 119.914 -0.020 0.000 2.427 218 V HA 0.110 4.230 4.120 -0.000 0.000 0.248 218 V C 1.618 177.699 176.094 -0.021 0.000 1.051 218 V CA 1.681 63.970 62.300 -0.019 0.000 1.048 218 V CB -0.242 31.566 31.823 -0.024 0.000 0.666 218 V HN 0.411 nan 8.190 nan 0.000 0.456 219 L N 0.930 122.137 121.223 -0.027 0.000 2.313 219 L HA 0.244 4.584 4.340 -0.000 0.000 0.282 219 L C 1.075 177.930 176.870 -0.025 0.000 1.092 219 L CA 0.541 55.364 54.840 -0.028 0.000 0.831 219 L CB 0.673 42.711 42.059 -0.035 0.000 1.159 219 L HN -0.047 nan 8.230 nan 0.000 0.442 220 K N 3.269 123.656 120.400 -0.021 0.000 2.354 220 K HA 0.445 4.765 4.320 -0.000 0.000 0.194 220 K C 0.458 177.048 176.600 -0.016 0.000 1.045 220 K CA 0.479 56.756 56.287 -0.016 0.000 1.026 220 K CB 0.950 33.444 32.500 -0.011 0.000 0.866 220 K HN 0.752 nan 8.250 nan 0.000 0.530 221 G N -0.022 108.767 108.800 -0.019 0.000 2.576 221 G HA2 0.448 4.407 3.960 -0.000 0.000 0.290 221 G HA3 0.448 4.407 3.960 -0.000 0.000 0.290 221 G C -1.745 173.144 174.900 -0.019 0.000 1.442 221 G CA -0.508 44.582 45.100 -0.017 0.000 0.792 221 G HN -0.156 nan 8.290 nan 0.000 0.491 222 V N 0.678 120.584 119.914 -0.014 0.000 2.623 222 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 222 V C -0.375 175.716 176.094 -0.006 0.000 1.054 222 V CA -0.536 61.758 62.300 -0.011 0.000 0.882 222 V CB 1.666 33.489 31.823 -0.001 0.000 1.002 222 V HN 0.673 nan 8.190 nan 0.000 0.424 223 I N 4.471 125.033 120.570 -0.013 0.000 2.331 223 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 223 I C -0.433 175.679 176.117 -0.008 0.000 0.998 223 I CA -0.665 60.628 61.300 -0.011 0.000 1.267 223 I CB 1.815 39.801 38.000 -0.023 0.000 1.386 223 I HN 0.286 nan 8.210 nan 0.000 0.476 224 V N 6.252 126.169 119.914 0.005 0.000 2.398 224 V HA 0.768 4.888 4.120 -0.000 0.000 0.286 224 V C 0.258 176.344 176.094 -0.015 0.000 1.026 224 V CA -0.281 62.020 62.300 0.002 0.000 0.868 224 V CB 1.202 33.063 31.823 0.063 0.000 0.982 224 V HN 0.882 nan 8.190 nan 0.000 0.443 225 A N 3.465 126.261 122.820 -0.041 0.000 2.486 225 A HA 1.096 5.416 4.320 -0.000 0.000 0.289 225 A C -0.010 177.544 177.584 -0.049 0.000 1.176 225 A CA -0.247 51.769 52.037 -0.034 0.000 0.757 225 A CB 2.113 21.097 19.000 -0.026 0.000 1.337 225 A HN 1.791 nan 8.150 nan 0.000 0.423 226 G N -1.067 107.712 108.800 -0.035 0.000 2.350 226 G HA2 0.468 4.428 3.960 -0.000 0.000 0.304 226 G HA3 0.468 4.428 3.960 -0.000 0.000 0.304 226 G C -3.625 171.256 174.900 -0.032 0.000 1.421 226 G CA -0.310 44.767 45.100 -0.038 0.000 0.934 226 G HN 0.692 nan 8.290 nan 0.000 0.632 227 P HA 0.547 nan 4.420 nan 0.000 0.286 227 P C 1.030 178.318 177.300 -0.020 0.000 1.261 227 P CA 1.273 64.347 63.100 -0.044 0.000 0.821 227 P CB 1.457 33.113 31.700 -0.073 0.000 1.013 228 G N 1.790 110.580 108.800 -0.016 0.000 2.575 228 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.267 228 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.267 228 G C 0.302 175.213 174.900 0.019 0.000 1.264 228 G CA 0.161 45.261 45.100 0.000 0.000 0.935 228 G HN 0.513 nan 8.290 nan 0.000 0.568 229 L N 1.375 122.620 121.223 0.037 0.000 2.509 229 L HA 0.516 4.856 4.340 -0.000 0.000 0.222 229 L C 3.103 180.027 176.870 0.090 0.000 1.123 229 L CA 2.333 57.207 54.840 0.057 0.000 0.856 229 L CB -0.668 41.427 42.059 0.060 0.000 0.985 229 L HN 1.076 nan 8.230 nan 0.000 0.456 230 A N 0.499 123.385 122.820 0.110 0.000 1.940 230 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 230 A C 2.258 179.886 177.584 0.073 0.000 1.176 230 A CA 2.069 54.224 52.037 0.196 0.000 0.631 230 A CB -0.486 18.674 19.000 0.267 0.000 0.814 230 A HN 0.606 nan 8.150 nan 0.000 0.446 231 K N -0.567 119.844 120.400 0.019 0.000 2.148 231 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 231 K C 1.913 178.551 176.600 0.063 0.000 1.050 231 K CA 1.463 57.749 56.287 -0.002 0.000 0.942 231 K CB -0.360 32.132 32.500 -0.013 0.000 0.724 231 K HN 0.589 nan 8.250 nan 0.000 0.446 232 Q N 1.128 120.965 119.800 0.062 0.000 2.046 232 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 232 Q C 2.024 178.076 176.000 0.087 0.000 0.975 232 Q CA 1.786 57.628 55.803 0.065 0.000 0.836 232 Q CB -0.084 28.688 28.738 0.057 0.000 0.896 232 Q HN 0.531 nan 8.270 nan 0.000 0.428 233 E N 0.310 120.586 120.200 0.127 0.000 2.051 233 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 233 E C 1.748 178.455 176.600 0.178 0.000 0.991 233 E CA 0.998 57.517 56.400 0.199 0.000 0.799 233 E CB -0.227 29.677 29.700 0.340 0.000 0.748 233 E HN 0.232 nan 8.360 nan 0.000 0.449 234 F N 1.195 121.017 119.950 -0.214 0.000 2.126 234 F HA -0.210 4.317 4.527 0.000 0.000 0.299 234 F C 2.096 177.886 175.800 -0.016 0.000 1.096 234 F CA 1.090 58.858 58.000 -0.386 0.000 1.255 234 F CB -0.149 38.414 39.000 -0.728 0.000 0.997 234 F HN -0.201 nan 8.300 nan 0.000 0.479 235 V N 0.242 120.148 119.914 -0.014 0.000 2.453 235 V HA -0.217 3.902 4.120 -0.000 0.000 0.247 235 V C 2.077 178.118 176.094 -0.088 0.000 1.048 235 V CA 2.063 64.315 62.300 -0.079 0.000 1.049 235 V CB -0.502 31.336 31.823 0.026 0.000 0.672 235 V HN 0.331 nan 8.190 nan 0.000 0.457 236 E N 0.144 120.329 120.200 -0.025 0.000 2.274 236 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 236 E C 1.438 177.992 176.600 -0.075 0.000 0.996 236 E CA 0.630 57.013 56.400 -0.027 0.000 0.840 236 E CB -0.144 29.566 29.700 0.017 0.000 0.772 236 E HN 0.651 nan 8.360 nan 0.000 0.491 237 G N 0.541 109.281 108.800 -0.099 0.000 2.508 237 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.278 237 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.278 237 G C 0.421 175.024 174.900 -0.495 0.000 1.389 237 G CA -0.426 44.481 45.100 -0.321 0.000 1.050 237 G HN 0.010 nan 8.290 nan 0.000 0.522 238 N N -1.247 117.004 118.700 -0.748 0.000 2.322 238 N HA 0.078 4.817 4.740 -0.000 0.000 0.194 238 N C 1.481 176.723 175.510 -0.447 0.000 1.126 238 N CA -0.013 52.748 53.050 -0.481 0.000 0.845 238 N CB 0.043 38.324 38.487 -0.343 0.000 0.976 238 N HN 0.581 nan 8.380 nan 0.000 0.475 239 Y N 0.116 120.267 120.300 -0.249 0.000 2.128 239 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 239 Y C 0.958 176.703 175.900 -0.258 0.000 1.154 239 Y CA 0.175 58.112 58.100 -0.271 0.000 1.149 239 Y CB -0.106 38.074 38.460 -0.466 0.000 0.976 239 Y HN 0.015 nan 8.280 nan 0.000 0.505 240 L N 1.919 122.988 121.223 -0.256 0.000 2.290 240 L HA 0.101 4.441 4.340 -0.000 0.000 0.284 240 L C 0.040 176.869 176.870 -0.069 0.000 1.078 240 L CA -0.528 54.228 54.840 -0.140 0.000 0.815 240 L CB 0.093 42.040 42.059 -0.188 0.000 1.162 240 L HN 0.080 nan 8.230 nan 0.000 0.435 241 D N 3.044 123.426 120.400 -0.030 0.000 2.571 241 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 241 D C 0.882 177.151 176.300 -0.052 0.000 1.133 241 D CA 0.422 54.405 54.000 -0.028 0.000 0.862 241 D CB 0.651 41.400 40.800 -0.085 0.000 1.179 241 D HN 0.625 nan 8.370 nan 0.000 0.474 242 Y N 4.014 124.285 120.300 -0.047 0.000 2.256 242 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 242 Y C 2.081 177.963 175.900 -0.031 0.000 1.155 242 Y CA 1.035 59.109 58.100 -0.044 0.000 1.203 242 Y CB -0.474 37.961 38.460 -0.042 0.000 0.980 242 Y HN 0.304 nan 8.280 nan 0.000 0.530 243 R N 0.761 120.756 120.500 -0.842 0.000 2.127 243 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 243 R C 2.163 178.330 176.300 -0.222 0.000 1.134 243 R CA 1.804 57.586 56.100 -0.529 0.000 0.975 243 R CB -0.463 29.515 30.300 -0.537 0.000 0.865 243 R HN 0.458 nan 8.270 nan 0.000 0.447 244 L N -0.054 121.067 121.223 -0.170 0.000 2.162 244 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 244 L C 2.181 179.023 176.870 -0.046 0.000 1.086 244 L CA 0.822 55.613 54.840 -0.083 0.000 0.778 244 L CB -0.351 41.675 42.059 -0.055 0.000 0.928 244 L HN 0.086 nan 8.230 nan 0.000 0.446 245 K N 0.902 121.279 120.400 -0.039 0.000 2.063 245 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 245 K C 2.067 178.666 176.600 -0.002 0.000 1.048 245 K CA 1.325 57.604 56.287 -0.014 0.000 0.928 245 K CB -0.137 32.363 32.500 0.000 0.000 0.713 245 K HN 0.206 nan 8.250 nan 0.000 0.442 246 K N 1.512 121.914 120.400 0.003 0.000 2.160 246 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 246 K C 1.617 178.216 176.600 -0.001 0.000 1.047 246 K CA 1.598 57.892 56.287 0.011 0.000 0.930 246 K CB -0.076 32.432 32.500 0.015 0.000 0.720 246 K HN 0.303 nan 8.250 nan 0.000 0.450 247 I N -0.822 119.741 120.570 -0.013 0.000 3.762 247 I HA 0.226 4.395 4.170 -0.000 0.000 0.333 247 I C -0.335 175.777 176.117 -0.008 0.000 1.566 247 I CA -0.905 60.388 61.300 -0.012 0.000 1.129 247 I CB 0.366 38.354 38.000 -0.020 0.000 1.218 247 I HN -0.120 nan 8.210 nan 0.000 0.456 248 L N 2.936 124.157 121.223 -0.004 0.000 2.453 248 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 248 L C 1.006 177.877 176.870 0.002 0.000 1.182 248 L CA 0.560 55.401 54.840 0.003 0.000 0.858 248 L CB 1.157 43.220 42.059 0.007 0.000 1.120 248 L HN 0.454 nan 8.230 nan 0.000 0.474 249 A N 7.894 130.716 122.820 0.003 0.000 2.498 249 A HA 0.296 4.615 4.320 -0.000 0.000 0.239 249 A C -1.058 176.529 177.584 0.005 0.000 1.068 249 A CA -0.824 51.215 52.037 0.002 0.000 0.766 249 A CB -0.307 18.693 19.000 0.000 0.000 1.003 249 A HN 0.731 nan 8.150 nan 0.000 0.497 250 P HA -0.116 nan 4.420 nan 0.000 0.216 250 P C 0.328 177.633 177.300 0.007 0.000 1.150 250 P CA 1.234 64.337 63.100 0.006 0.000 0.837 250 P CB 0.229 31.932 31.700 0.005 0.000 0.786 251 E N -0.462 119.742 120.200 0.007 0.000 2.166 251 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 251 E C -0.395 176.210 176.600 0.008 0.000 0.941 251 E CA -0.648 55.756 56.400 0.008 0.000 0.784 251 E CB 0.624 30.328 29.700 0.006 0.000 1.115 251 E HN -0.017 nan 8.360 nan 0.000 0.399 252 L N 3.482 124.711 121.223 0.011 0.000 2.397 252 L HA 0.343 4.682 4.340 -0.000 0.000 0.271 252 L C -0.501 176.372 176.870 0.005 0.000 1.148 252 L CA -0.817 54.029 54.840 0.011 0.000 0.825 252 L CB 0.985 43.054 42.059 0.016 0.000 1.117 252 L HN 0.322 nan 8.230 nan 0.000 0.456 253 V N 1.925 121.839 119.914 0.001 0.000 2.417 253 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 253 V C -0.231 175.860 176.094 -0.005 0.000 1.024 253 V CA -0.839 61.460 62.300 -0.001 0.000 0.861 253 V CB 1.664 33.486 31.823 -0.002 0.000 0.985 253 V HN 0.631 nan 8.190 nan 0.000 0.436 254 D N 3.952 124.350 120.400 -0.004 0.000 2.343 254 D HA 0.396 5.036 4.640 -0.000 0.000 0.255 254 D C -0.527 175.766 176.300 -0.011 0.000 1.187 254 D CA 0.308 54.301 54.000 -0.011 0.000 0.875 254 D CB 2.177 42.971 40.800 -0.011 0.000 1.136 254 D HN 0.227 nan 8.370 nan 0.000 0.469 255 V N 1.429 121.330 119.914 -0.022 0.000 2.888 255 V HA 0.367 4.487 4.120 -0.000 0.000 0.309 255 V C 0.553 176.608 176.094 -0.065 0.000 1.114 255 V CA -0.534 61.756 62.300 -0.016 0.000 0.940 255 V CB 2.102 33.928 31.823 0.005 0.000 1.021 255 V HN 0.640 nan 8.190 nan 0.000 0.426 256 A N 3.317 126.065 122.820 -0.121 0.000 2.044 256 A HA 0.362 4.681 4.320 -0.000 0.000 0.213 256 A C 0.357 177.664 177.584 -0.462 0.000 1.169 256 A CA 0.815 52.643 52.037 -0.348 0.000 0.724 256 A CB 0.094 18.760 19.000 -0.557 0.000 0.840 256 A HN 0.691 nan 8.150 nan 0.000 0.463 257 Y N -0.953 119.340 120.300 -0.012 0.000 2.621 257 Y HA 0.548 5.098 4.550 0.001 0.000 0.334 257 Y C 0.656 176.548 175.900 -0.014 0.000 1.074 257 Y CA -0.977 57.116 58.100 -0.012 0.000 1.149 257 Y CB 0.978 39.432 38.460 -0.010 0.000 1.302 257 Y HN 0.088 nan 8.280 nan 0.000 0.501 258 Q N -0.021 119.888 119.800 0.180 0.000 2.699 258 Q HA 0.569 4.909 4.340 -0.000 0.000 0.240 258 Q C 0.238 176.282 176.000 0.073 0.000 1.033 258 Q CA -0.155 55.700 55.803 0.088 0.000 0.938 258 Q CB 1.641 30.416 28.738 0.061 0.000 1.312 258 Q HN 0.920 nan 8.270 nan 0.000 0.507 259 G N 0.473 109.296 108.800 0.038 0.000 2.692 259 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 259 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 259 G C 0.498 175.405 174.900 0.011 0.000 1.340 259 G CA -0.111 45.002 45.100 0.021 0.000 0.896 259 G HN 0.435 nan 8.290 nan 0.000 0.570 260 L N 0.607 121.831 121.223 0.002 0.000 2.051 260 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 260 L C 3.005 179.875 176.870 -0.000 0.000 1.076 260 L CA 3.204 58.043 54.840 -0.002 0.000 0.758 260 L CB -1.308 40.752 42.059 0.002 0.000 0.890 260 L HN 0.891 nan 8.230 nan 0.000 0.433 261 Q N -1.048 118.745 119.800 -0.012 0.000 2.096 261 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 261 Q C 1.993 178.012 176.000 0.032 0.000 0.982 261 Q CA 1.920 57.704 55.803 -0.031 0.000 0.850 261 Q CB -0.250 28.402 28.738 -0.142 0.000 0.901 261 Q HN 0.557 nan 8.270 nan 0.000 0.422 262 G N 0.711 109.556 108.800 0.075 0.000 2.408 262 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 262 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 262 G C 1.397 176.320 174.900 0.038 0.000 1.150 262 G CA 0.478 45.638 45.100 0.100 0.000 0.776 262 G HN 0.292 nan 8.290 nan 0.000 0.542 263 L N 0.119 121.345 121.223 0.005 0.000 2.017 263 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 263 L C 2.822 179.660 176.870 -0.053 0.000 1.073 263 L CA 1.713 56.530 54.840 -0.038 0.000 0.745 263 L CB -0.346 41.677 42.059 -0.059 0.000 0.894 263 L HN 0.246 nan 8.230 nan 0.000 0.432 264 K N 0.544 120.936 120.400 -0.013 0.000 2.032 264 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 264 K C 2.062 178.702 176.600 0.067 0.000 1.048 264 K CA 1.996 58.311 56.287 0.047 0.000 0.927 264 K CB -0.093 32.477 32.500 0.116 0.000 0.712 264 K HN 0.259 nan 8.250 nan 0.000 0.441 265 E N -0.163 120.074 120.200 0.061 0.000 2.085 265 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 265 E C 1.751 178.376 176.600 0.042 0.000 0.994 265 E CA 1.240 57.679 56.400 0.066 0.000 0.801 265 E CB -0.173 29.583 29.700 0.094 0.000 0.743 265 E HN 0.453 nan 8.360 nan 0.000 0.453 266 A N 0.359 123.190 122.820 0.019 0.000 1.898 266 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 266 A C 2.401 179.981 177.584 -0.006 0.000 1.181 266 A CA 1.427 53.464 52.037 0.000 0.000 0.620 266 A CB -0.585 18.404 19.000 -0.018 0.000 0.819 266 A HN 0.231 nan 8.150 nan 0.000 0.442 267 V N 0.084 119.983 119.914 -0.025 0.000 2.307 267 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 267 V C 2.646 178.772 176.094 0.054 0.000 1.045 267 V CA 1.937 64.219 62.300 -0.029 0.000 1.024 267 V CB -0.680 31.038 31.823 -0.174 0.000 0.651 267 V HN 0.498 nan 8.190 nan 0.000 0.449 268 M N -0.307 119.350 119.600 0.094 0.000 2.213 268 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 268 M C 1.965 178.296 176.300 0.053 0.000 1.062 268 M CA 1.650 57.007 55.300 0.095 0.000 1.105 268 M CB -1.073 31.582 32.600 0.091 0.000 1.385 268 M HN 0.327 nan 8.290 nan 0.000 0.417 269 K N -0.238 120.185 120.400 0.038 0.000 2.379 269 K HA 0.224 4.543 4.320 -0.000 0.000 0.194 269 K C 0.798 177.408 176.600 0.018 0.000 1.031 269 K CA 0.183 56.485 56.287 0.025 0.000 1.037 269 K CB 0.232 32.745 32.500 0.021 0.000 0.824 269 K HN 0.161 nan 8.250 nan 0.000 0.516 270 A N 1.769 124.599 122.820 0.017 0.000 3.029 270 A HA 0.038 4.358 4.320 -0.000 0.000 0.251 270 A C 0.578 178.170 177.584 0.014 0.000 1.749 270 A CA 0.046 52.090 52.037 0.010 0.000 1.386 270 A CB -0.478 18.523 19.000 0.002 0.000 1.043 270 A HN 0.218 nan 8.150 nan 0.000 0.638 271 E N 0.125 120.334 120.200 0.015 0.000 2.333 271 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 271 E C 1.348 177.956 176.600 0.013 0.000 1.007 271 E CA 0.777 57.187 56.400 0.016 0.000 0.845 271 E CB 0.171 29.879 29.700 0.014 0.000 0.766 271 E HN 0.338 nan 8.360 nan 0.000 0.507 272 K N 0.265 120.670 120.400 0.010 0.000 2.426 272 K HA 0.073 4.392 4.320 -0.000 0.000 0.193 272 K C 0.133 176.738 176.600 0.007 0.000 1.028 272 K CA 0.069 56.361 56.287 0.008 0.000 1.047 272 K CB 0.359 32.863 32.500 0.006 0.000 0.821 272 K HN 0.066 nan 8.250 nan 0.000 0.513 273 V N 0.617 120.535 119.914 0.007 0.000 2.364 273 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 273 V C 1.175 177.275 176.094 0.009 0.000 1.036 273 V CA -0.208 62.096 62.300 0.005 0.000 0.880 273 V CB 1.380 33.203 31.823 -0.000 0.000 0.991 273 V HN -0.086 nan 8.190 nan 0.000 0.460 274 V N 5.026 124.945 119.914 0.008 0.000 2.453 274 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 274 V C 2.267 178.368 176.094 0.013 0.000 1.048 274 V CA 1.981 64.287 62.300 0.010 0.000 1.049 274 V CB -0.632 31.195 31.823 0.008 0.000 0.672 274 V HN 0.973 nan 8.190 nan 0.000 0.457 275 E N 0.697 120.903 120.200 0.009 0.000 2.463 275 E HA -0.048 4.301 4.350 -0.000 0.000 0.201 275 E C 1.811 178.422 176.600 0.019 0.000 1.045 275 E CA 0.944 57.350 56.400 0.010 0.000 0.872 275 E CB -0.317 29.383 29.700 -0.000 0.000 0.797 275 E HN 0.598 nan 8.360 nan 0.000 0.538 276 A N -0.045 122.790 122.820 0.024 0.000 2.308 276 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 276 A C 1.844 179.478 177.584 0.083 0.000 1.216 276 A CA 0.021 52.087 52.037 0.048 0.000 0.864 276 A CB 0.094 19.112 19.000 0.029 0.000 0.902 276 A HN 0.055 nan 8.150 nan 0.000 0.499 277 Q N -0.194 119.638 119.800 0.054 0.000 2.119 277 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 277 Q C 1.898 177.924 176.000 0.044 0.000 0.972 277 Q CA 2.017 57.846 55.803 0.044 0.000 0.847 277 Q CB -0.433 28.319 28.738 0.024 0.000 0.903 277 Q HN 0.677 nan 8.270 nan 0.000 0.433 278 M N -1.281 118.349 119.600 0.050 0.000 2.159 278 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 278 M C 1.669 177.995 176.300 0.044 0.000 1.063 278 M CA 1.679 57.000 55.300 0.036 0.000 1.110 278 M CB -0.206 32.416 32.600 0.038 0.000 1.374 278 M HN 0.392 nan 8.290 nan 0.000 0.411 279 Y N 0.591 120.878 120.300 -0.021 0.000 2.163 279 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 279 Y C 2.298 178.184 175.900 -0.024 0.000 1.136 279 Y CA 1.759 59.844 58.100 -0.024 0.000 1.147 279 Y CB -0.167 38.282 38.460 -0.019 0.000 0.987 279 Y HN 0.137 nan 8.280 nan 0.000 0.509 280 R N 0.164 120.715 120.500 0.085 0.000 2.105 280 R HA -0.175 4.164 4.340 -0.000 0.000 0.239 280 R C 1.700 177.951 176.300 -0.083 0.000 1.135 280 R CA 1.595 57.697 56.100 0.002 0.000 0.967 280 R CB -0.393 29.939 30.300 0.053 0.000 0.861 280 R HN 0.430 nan 8.270 nan 0.000 0.442 281 D N 0.459 120.820 120.400 -0.065 0.000 2.117 281 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 281 D C 1.801 178.026 176.300 -0.125 0.000 0.987 281 D CA 1.547 55.502 54.000 -0.075 0.000 0.829 281 D CB -0.251 40.520 40.800 -0.050 0.000 0.961 281 D HN 0.233 nan 8.370 nan 0.000 0.460 282 A N 0.576 123.286 122.820 -0.183 0.000 1.877 282 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 282 A C 2.561 179.988 177.584 -0.262 0.000 1.186 282 A CA 1.266 53.165 52.037 -0.230 0.000 0.620 282 A CB -0.781 18.058 19.000 -0.269 0.000 0.822 282 A HN 0.140 nan 8.150 nan 0.000 0.443 283 V N 1.067 120.775 119.914 -0.344 0.000 2.295 283 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 283 V C 2.297 178.302 176.094 -0.147 0.000 1.049 283 V CA 2.164 64.301 62.300 -0.271 0.000 1.024 283 V CB -0.993 30.649 31.823 -0.302 0.000 0.648 283 V HN 0.552 nan 8.190 nan 0.000 0.447 284 N N 0.551 119.181 118.700 -0.117 0.000 2.149 284 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 284 N C 1.843 177.320 175.510 -0.055 0.000 1.019 284 N CA 1.670 54.679 53.050 -0.069 0.000 0.857 284 N CB -0.516 37.941 38.487 -0.050 0.000 0.997 284 N HN 0.512 nan 8.380 nan 0.000 0.426 285 A N 1.239 124.013 122.820 -0.077 0.000 1.877 285 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 285 A C 2.272 179.835 177.584 -0.035 0.000 1.186 285 A CA 1.158 53.158 52.037 -0.061 0.000 0.620 285 A CB -0.393 18.542 19.000 -0.109 0.000 0.822 285 A HN 0.086 nan 8.150 nan 0.000 0.443 286 M N -0.170 119.380 119.600 -0.084 0.000 2.108 286 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 286 M C 1.968 178.315 176.300 0.079 0.000 1.066 286 M CA 1.808 57.095 55.300 -0.022 0.000 1.107 286 M CB -1.273 31.283 32.600 -0.074 0.000 1.356 286 M HN 0.566 nan 8.290 nan 0.000 0.406 287 E N -0.592 119.610 120.200 0.003 0.000 2.072 287 E HA -0.227 4.122 4.350 -0.000 0.000 0.191 287 E C 1.911 178.503 176.600 -0.013 0.000 0.985 287 E CA 1.236 57.626 56.400 -0.017 0.000 0.801 287 E CB -0.201 29.472 29.700 -0.046 0.000 0.750 287 E HN 0.565 nan 8.360 nan 0.000 0.452 288 E N 0.508 120.712 120.200 0.007 0.000 2.058 288 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 288 E C 1.920 178.581 176.600 0.103 0.000 0.997 288 E CA 1.043 57.442 56.400 -0.002 0.000 0.801 288 E CB -0.176 29.558 29.700 0.057 0.000 0.746 288 E HN 0.204 nan 8.360 nan 0.000 0.450 289 F N 1.776 121.756 119.950 0.050 0.000 2.095 289 F HA -0.216 4.310 4.527 -0.000 0.000 0.298 289 F C 2.181 178.045 175.800 0.106 0.000 1.104 289 F CA 1.610 59.668 58.000 0.095 0.000 1.232 289 F CB -0.138 38.856 39.000 -0.011 0.000 0.987 289 F HN -0.096 nan 8.300 nan 0.000 0.475 290 K N 0.397 120.762 120.400 -0.058 0.000 2.103 290 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 290 K C 2.128 178.637 176.600 -0.152 0.000 1.052 290 K CA 0.894 57.088 56.287 -0.155 0.000 0.945 290 K CB -0.899 31.550 32.500 -0.084 0.000 0.722 290 K HN 0.341 nan 8.250 nan 0.000 0.443 291 L N 1.409 122.543 121.223 -0.149 0.000 2.042 291 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 291 L C 2.322 179.079 176.870 -0.188 0.000 1.076 291 L CA 1.871 56.599 54.840 -0.186 0.000 0.749 291 L CB -0.756 41.154 42.059 -0.249 0.000 0.893 291 L HN 0.316 nan 8.230 nan 0.000 0.432 292 H N -1.083 117.939 119.070 -0.081 0.000 2.353 292 H HA -0.109 4.446 4.556 -0.001 0.000 0.300 292 H C 2.402 177.680 175.328 -0.082 0.000 1.090 292 H CA 1.669 57.678 56.048 -0.066 0.000 1.327 292 H CB -0.225 29.509 29.762 -0.047 0.000 1.383 292 H HN 0.311 nan 8.280 nan 0.000 0.508 293 L N 0.194 121.385 121.223 -0.054 0.000 1.989 293 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 293 L C 2.845 179.716 176.870 0.001 0.000 1.071 293 L CA 1.160 55.969 54.840 -0.052 0.000 0.749 293 L CB -0.536 41.443 42.059 -0.132 0.000 0.890 293 L HN 0.224 nan 8.230 nan 0.000 0.431 294 A N -0.318 122.483 122.820 -0.031 0.000 1.972 294 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 294 A C 1.949 179.528 177.584 -0.008 0.000 1.169 294 A CA 1.502 53.526 52.037 -0.022 0.000 0.635 294 A CB -0.262 18.707 19.000 -0.052 0.000 0.810 294 A HN 0.375 nan 8.150 nan 0.000 0.446 295 K N -0.760 119.637 120.400 -0.004 0.000 2.437 295 K HA 0.281 4.601 4.320 -0.000 0.000 0.205 295 K C 0.695 177.317 176.600 0.037 0.000 1.026 295 K CA 0.269 56.561 56.287 0.009 0.000 1.153 295 K CB 0.016 32.513 32.500 -0.004 0.000 0.863 295 K HN 0.470 nan 8.250 nan 0.000 0.502 296 G N 1.875 110.703 108.800 0.047 0.000 2.424 296 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.294 296 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.294 296 G C 0.638 175.578 174.900 0.067 0.000 0.939 296 G CA 1.156 46.293 45.100 0.061 0.000 1.143 296 G HN 0.352 nan 8.290 nan 0.000 0.507 297 T N -0.841 113.767 114.554 0.090 0.000 3.054 297 T HA 0.362 4.712 4.350 -0.000 0.000 0.259 297 T C 2.314 177.055 174.700 0.069 0.000 1.092 297 T CA 1.806 63.968 62.100 0.103 0.000 1.121 297 T CB -0.463 68.531 68.868 0.211 0.000 0.912 297 T HN 2.082 nan 8.240 nan 0.000 0.489 298 G N 1.301 110.136 108.800 0.057 0.000 2.168 298 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 298 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 298 G C 0.543 175.433 174.900 -0.016 0.000 0.977 298 G CA 0.728 45.845 45.100 0.028 0.000 0.659 298 G HN 0.508 nan 8.290 nan 0.000 0.533 299 M N 1.007 120.559 119.600 -0.080 0.000 2.652 299 M HA 0.501 4.980 4.480 -0.000 0.000 0.226 299 M C 0.760 176.908 176.300 -0.255 0.000 1.244 299 M CA -0.180 54.976 55.300 -0.240 0.000 0.986 299 M CB -0.443 31.846 32.600 -0.518 0.000 1.666 299 M HN 0.509 nan 8.290 nan 0.000 0.460 300 I N -4.720 115.807 120.570 -0.071 0.000 3.191 300 I HA 0.816 4.986 4.170 -0.000 0.000 0.313 300 I C -1.398 174.749 176.117 0.051 0.000 1.193 300 I CA -1.239 60.091 61.300 0.050 0.000 0.968 300 I CB 2.187 40.313 38.000 0.210 0.000 1.262 300 I HN -0.292 nan 8.210 nan 0.000 0.456 301 V N 3.520 123.485 119.914 0.086 0.000 2.971 301 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 301 V C -1.777 174.354 176.094 0.062 0.000 1.130 301 V CA -0.230 62.039 62.300 -0.051 0.000 0.964 301 V CB 2.322 34.115 31.823 -0.050 0.000 1.029 301 V HN 0.956 nan 8.190 nan 0.000 0.427 302 Y N 2.195 122.514 120.300 0.032 0.000 2.689 302 Y HA 0.923 5.474 4.550 0.001 0.000 0.333 302 Y C -0.022 175.894 175.900 0.027 0.000 1.208 302 Y CA -0.879 57.231 58.100 0.015 0.000 1.055 302 Y CB 1.164 39.700 38.460 0.126 0.000 1.304 302 Y HN 1.824 nan 8.280 nan 0.000 0.455 303 G N 1.190 110.101 108.800 0.185 0.000 3.172 303 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.686 303 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.686 303 G C -0.113 174.808 174.900 0.036 0.000 1.009 303 G CA -0.106 45.050 45.100 0.092 0.000 0.787 303 G HN 0.948 nan 8.290 nan 0.000 0.559 304 E N 1.233 121.469 120.200 0.059 0.000 2.070 304 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 304 E C 2.489 179.218 176.600 0.215 0.000 1.004 304 E CA 1.961 58.461 56.400 0.168 0.000 0.805 304 E CB -0.050 29.811 29.700 0.268 0.000 0.744 304 E HN 0.654 nan 8.360 nan 0.000 0.451 305 K N 0.742 121.220 120.400 0.129 0.000 2.032 305 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 305 K C 1.818 178.467 176.600 0.081 0.000 1.048 305 K CA 1.728 58.074 56.287 0.099 0.000 0.927 305 K CB -0.128 32.406 32.500 0.058 0.000 0.712 305 K HN 0.046 nan 8.250 nan 0.000 0.441 306 D N 0.071 120.495 120.400 0.040 0.000 2.097 306 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 306 D C 1.913 178.231 176.300 0.031 0.000 0.989 306 D CA 1.019 55.021 54.000 0.004 0.000 0.827 306 D CB -0.383 40.375 40.800 -0.071 0.000 0.966 306 D HN -0.084 nan 8.370 nan 0.000 0.456 307 V N 1.312 121.251 119.914 0.040 0.000 2.295 307 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 307 V C 2.400 178.611 176.094 0.195 0.000 1.049 307 V CA 1.531 63.861 62.300 0.050 0.000 1.024 307 V CB -0.392 31.351 31.823 -0.133 0.000 0.648 307 V HN 0.189 nan 8.190 nan 0.000 0.447 308 E N 0.353 120.737 120.200 0.307 0.000 2.035 308 E HA -0.315 4.035 4.350 -0.000 0.000 0.204 308 E C 2.372 179.051 176.600 0.133 0.000 1.025 308 E CA 1.952 58.502 56.400 0.251 0.000 0.835 308 E CB -0.493 29.317 29.700 0.184 0.000 0.764 308 E HN 0.565 nan 8.360 nan 0.000 0.457 309 A N 1.244 124.119 122.820 0.093 0.000 1.940 309 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 309 A C 2.405 180.025 177.584 0.061 0.000 1.176 309 A CA 2.252 54.325 52.037 0.061 0.000 0.631 309 A CB -0.608 18.417 19.000 0.042 0.000 0.814 309 A HN 0.320 nan 8.150 nan 0.000 0.446 310 A N -0.732 122.125 122.820 0.062 0.000 1.902 310 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 310 A C 2.022 179.647 177.584 0.068 0.000 1.181 310 A CA 1.755 53.827 52.037 0.057 0.000 0.623 310 A CB -0.536 18.485 19.000 0.035 0.000 0.818 310 A HN 0.414 nan 8.150 nan 0.000 0.443 311 L N -0.389 120.887 121.223 0.087 0.000 2.083 311 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 311 L C 2.236 179.148 176.870 0.070 0.000 1.083 311 L CA 2.124 57.018 54.840 0.089 0.000 0.752 311 L CB -1.041 41.102 42.059 0.140 0.000 0.899 311 L HN 0.459 nan 8.230 nan 0.000 0.433 312 E N -0.595 119.645 120.200 0.066 0.000 2.204 312 E HA -0.164 4.185 4.350 -0.000 0.000 0.195 312 E C 1.803 178.432 176.600 0.049 0.000 0.990 312 E CA 1.076 57.505 56.400 0.048 0.000 0.821 312 E CB -0.046 29.678 29.700 0.041 0.000 0.750 312 E HN 0.549 nan 8.360 nan 0.000 0.477 313 M N -3.320 116.318 119.600 0.063 0.000 2.560 313 M HA 0.410 4.890 4.480 -0.000 0.000 0.297 313 M C 0.931 177.296 176.300 0.109 0.000 1.201 313 M CA 0.538 55.882 55.300 0.074 0.000 0.973 313 M CB 0.540 33.183 32.600 0.072 0.000 1.401 313 M HN 0.048 nan 8.290 nan 0.000 0.497 314 G N 1.285 110.137 108.800 0.088 0.000 2.296 314 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.282 314 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.282 314 G C 0.786 175.745 174.900 0.098 0.000 1.014 314 G CA 0.567 45.718 45.100 0.085 0.000 0.812 314 G HN 0.830 nan 8.290 nan 0.000 0.508 315 A N -1.290 121.593 122.820 0.104 0.000 2.169 315 A HA 0.530 4.850 4.320 -0.000 0.000 0.212 315 A C 1.210 178.732 177.584 -0.103 0.000 1.153 315 A CA 1.206 53.285 52.037 0.070 0.000 0.756 315 A CB 0.390 19.485 19.000 0.158 0.000 0.813 315 A HN 0.989 nan 8.150 nan 0.000 0.471 316 V N 1.544 121.422 119.914 -0.060 0.000 2.364 316 V HA 0.122 4.242 4.120 -0.000 0.000 0.272 316 V C 1.246 177.281 176.094 -0.098 0.000 1.036 316 V CA 0.007 62.263 62.300 -0.074 0.000 0.880 316 V CB 1.077 32.887 31.823 -0.021 0.000 0.991 316 V HN 0.712 nan 8.190 nan 0.000 0.460 317 K N 3.288 123.611 120.400 -0.128 0.000 2.098 317 K HA 0.045 4.364 4.320 -0.000 0.000 0.203 317 K C 0.675 177.236 176.600 -0.065 0.000 1.051 317 K CA 0.977 57.200 56.287 -0.107 0.000 0.957 317 K CB 0.193 32.618 32.500 -0.124 0.000 0.738 317 K HN 0.683 nan 8.250 nan 0.000 0.447 318 T N -0.459 114.059 114.554 -0.061 0.000 2.921 318 T HA 0.453 4.803 4.350 -0.000 0.000 0.297 318 T C -1.213 173.448 174.700 -0.066 0.000 1.013 318 T CA -1.066 61.001 62.100 -0.055 0.000 0.990 318 T CB 1.658 70.493 68.868 -0.055 0.000 1.023 318 T HN 0.092 nan 8.240 nan 0.000 0.447 319 L N 3.983 125.171 121.223 -0.057 0.000 2.264 319 L HA 0.623 4.963 4.340 -0.000 0.000 0.289 319 L C -1.025 175.784 176.870 -0.103 0.000 1.044 319 L CA -0.887 53.911 54.840 -0.070 0.000 0.807 319 L CB 0.572 42.623 42.059 -0.013 0.000 1.192 319 L HN 0.749 nan 8.230 nan 0.000 0.425 320 L N 6.915 128.041 121.223 -0.163 0.000 2.272 320 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 320 L C -0.575 176.280 176.870 -0.025 0.000 1.032 320 L CA 0.003 54.718 54.840 -0.207 0.000 0.810 320 L CB 0.950 42.703 42.059 -0.511 0.000 1.205 320 L HN 0.502 nan 8.230 nan 0.000 0.422 321 I N 2.435 123.013 120.570 0.012 0.000 2.439 321 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 321 I C -0.085 176.136 176.117 0.172 0.000 1.021 321 I CA -0.738 60.619 61.300 0.096 0.000 1.091 321 I CB 1.387 39.409 38.000 0.036 0.000 1.242 321 I HN 0.543 nan 8.210 nan 0.000 0.439 322 H N 6.682 125.883 119.070 0.218 0.000 2.964 322 H HA -0.001 4.552 4.556 -0.005 0.000 0.328 322 H C 0.976 176.348 175.328 0.074 0.000 1.030 322 H CA 0.681 56.830 56.048 0.169 0.000 1.445 322 H CB 1.209 31.053 29.762 0.138 0.000 1.449 322 H HN 0.822 nan 8.280 nan 0.000 0.581 323 E N 1.794 121.932 120.200 -0.104 0.000 2.333 323 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 323 E C 1.300 177.972 176.600 0.119 0.000 1.007 323 E CA 1.123 57.523 56.400 -0.001 0.000 0.845 323 E CB 0.064 29.718 29.700 -0.076 0.000 0.766 323 E HN 0.500 nan 8.360 nan 0.000 0.507 324 S N 0.177 116.067 115.700 0.316 0.000 2.603 324 S HA 0.046 4.515 4.470 -0.000 0.000 0.220 324 S C 0.822 175.505 174.600 0.138 0.000 0.967 324 S CA -0.498 57.837 58.200 0.226 0.000 0.920 324 S CB -0.203 63.143 63.200 0.243 0.000 0.773 324 S HN 0.110 nan 8.310 nan 0.000 0.529 325 R N 1.721 122.308 120.500 0.145 0.000 2.401 325 R HA 0.186 4.526 4.340 -0.000 0.000 0.299 325 R C 0.843 177.204 176.300 0.101 0.000 1.064 325 R CA 0.059 56.219 56.100 0.099 0.000 1.000 325 R CB 0.408 30.769 30.300 0.100 0.000 0.973 325 R HN 0.527 nan 8.270 nan 0.000 0.438 326 E N 1.606 121.855 120.200 0.082 0.000 2.110 326 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 326 E C 0.706 177.359 176.600 0.088 0.000 0.988 326 E CA 1.430 57.873 56.400 0.071 0.000 0.804 326 E CB 0.080 29.810 29.700 0.050 0.000 0.745 326 E HN 0.653 nan 8.360 nan 0.000 0.458 327 D N 0.987 121.464 120.400 0.129 0.000 2.338 327 D HA -0.095 4.544 4.640 -0.000 0.000 0.239 327 D C 1.713 178.150 176.300 0.228 0.000 1.095 327 D CA 0.030 54.120 54.000 0.149 0.000 0.888 327 D CB -0.347 40.568 40.800 0.192 0.000 0.899 327 D HN 0.155 nan 8.370 nan 0.000 0.525 328 L N -0.077 121.268 121.223 0.203 0.000 2.010 328 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 328 L C 2.269 179.249 176.870 0.183 0.000 1.077 328 L CA 1.978 56.942 54.840 0.207 0.000 0.773 328 L CB -0.123 42.011 42.059 0.125 0.000 0.892 328 L HN 0.016 nan 8.230 nan 0.000 0.436 329 E N -0.082 120.180 120.200 0.102 0.000 2.150 329 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 329 E C 1.942 178.562 176.600 0.033 0.000 0.985 329 E CA 1.243 57.680 56.400 0.062 0.000 0.814 329 E CB 0.028 29.747 29.700 0.032 0.000 0.752 329 E HN 0.540 nan 8.360 nan 0.000 0.466 330 E N -0.834 119.358 120.200 -0.013 0.000 2.038 330 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 330 E C 1.849 178.341 176.600 -0.181 0.000 1.000 330 E CA 1.406 57.716 56.400 -0.150 0.000 0.803 330 E CB -0.357 29.175 29.700 -0.280 0.000 0.750 330 E HN 0.426 nan 8.360 nan 0.000 0.448 331 W N 0.467 121.770 121.300 0.005 0.000 2.350 331 W HA -0.165 4.492 4.660 -0.004 0.000 0.289 331 W C 2.238 178.758 176.519 0.001 0.000 1.215 331 W CA 0.319 57.667 57.345 0.004 0.000 1.236 331 W CB -0.446 29.019 29.460 0.008 0.000 1.130 331 W HN -0.068 nan 8.180 nan 0.000 0.541 332 V N 0.331 120.361 119.914 0.192 0.000 2.261 332 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 332 V C 2.222 178.354 176.094 0.062 0.000 1.047 332 V CA 2.339 64.705 62.300 0.109 0.000 1.015 332 V CB -0.932 30.936 31.823 0.075 0.000 0.642 332 V HN 0.117 nan 8.190 nan 0.000 0.446 333 E N 1.007 121.223 120.200 0.027 0.000 2.049 333 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 333 E C 2.106 178.707 176.600 0.001 0.000 1.007 333 E CA 1.899 58.299 56.400 -0.001 0.000 0.809 333 E CB -0.348 29.333 29.700 -0.032 0.000 0.749 333 E HN 0.569 nan 8.360 nan 0.000 0.450 334 K N -0.157 120.235 120.400 -0.014 0.000 2.160 334 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 334 K C 2.127 178.762 176.600 0.057 0.000 1.047 334 K CA 1.240 57.526 56.287 -0.002 0.000 0.930 334 K CB -0.215 32.254 32.500 -0.051 0.000 0.720 334 K HN 0.244 nan 8.250 nan 0.000 0.450 335 A N 1.312 124.185 122.820 0.089 0.000 1.970 335 A HA -0.023 4.296 4.320 -0.000 0.000 0.216 335 A C 0.645 178.255 177.584 0.044 0.000 1.170 335 A CA 0.562 52.647 52.037 0.079 0.000 0.645 335 A CB 0.024 19.079 19.000 0.092 0.000 0.816 335 A HN 0.013 nan 8.150 nan 0.000 0.447 336 K N 0.945 121.366 120.400 0.034 0.000 2.416 336 K HA 0.353 4.673 4.320 -0.000 0.000 0.283 336 K C 0.439 177.049 176.600 0.017 0.000 1.037 336 K CA 1.014 57.313 56.287 0.020 0.000 0.995 336 K CB 0.065 32.574 32.500 0.015 0.000 0.938 336 K HN 0.478 nan 8.250 nan 0.000 0.475 337 S N 2.713 118.422 115.700 0.015 0.000 3.547 337 S HA -0.258 4.212 4.470 -0.000 0.000 0.832 337 S C 0.313 174.927 174.600 0.023 0.000 1.254 337 S CA 0.994 59.203 58.200 0.016 0.000 0.991 337 S CB -0.790 62.416 63.200 0.010 0.000 0.544 337 S HN 1.054 nan 8.310 nan 0.000 0.369 338 S N 0.310 116.026 115.700 0.026 0.000 2.524 338 S HA -0.184 4.286 4.470 -0.000 0.000 0.254 338 S C 1.967 176.583 174.600 0.027 0.000 1.258 338 S CA 1.912 60.133 58.200 0.034 0.000 1.448 338 S CB -2.151 61.078 63.200 0.047 0.000 1.806 338 S HN 2.607 nan 8.310 nan 0.000 0.630 339 G N 1.315 110.127 108.800 0.020 0.000 2.341 339 G HA2 0.037 3.997 3.960 -0.000 0.000 0.292 339 G HA3 0.037 3.997 3.960 -0.000 0.000 0.292 339 G C 0.003 174.903 174.900 0.001 0.000 1.021 339 G CA 0.693 45.800 45.100 0.011 0.000 0.905 339 G HN 1.887 nan 8.290 nan 0.000 0.508 340 A N -0.687 122.137 122.820 0.007 0.000 2.305 340 A HA 0.792 5.112 4.320 -0.000 0.000 0.322 340 A C 0.230 177.813 177.584 -0.002 0.000 1.187 340 A CA -0.330 51.706 52.037 -0.003 0.000 0.825 340 A CB 1.162 20.167 19.000 0.008 0.000 1.164 340 A HN 0.621 nan 8.150 nan 0.000 0.498 341 Q N 1.310 121.100 119.800 -0.016 0.000 2.314 341 Q HA 0.439 4.779 4.340 -0.000 0.000 0.258 341 Q C -0.838 175.151 176.000 -0.018 0.000 0.954 341 Q CA 0.213 56.007 55.803 -0.016 0.000 0.890 341 Q CB 0.956 29.679 28.738 -0.024 0.000 1.210 341 Q HN 0.479 nan 8.270 nan 0.000 0.410 342 V N 5.900 125.808 119.914 -0.010 0.000 2.407 342 V HA 0.353 4.473 4.120 -0.000 0.000 0.278 342 V C -0.154 175.920 176.094 -0.033 0.000 1.037 342 V CA -0.616 61.677 62.300 -0.011 0.000 0.900 342 V CB 1.209 33.039 31.823 0.012 0.000 0.983 342 V HN 0.682 nan 8.190 nan 0.000 0.459 343 I N 5.779 126.313 120.570 -0.059 0.000 2.354 343 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 343 I C -0.042 176.023 176.117 -0.087 0.000 1.007 343 I CA -0.453 60.796 61.300 -0.085 0.000 1.167 343 I CB 1.649 39.572 38.000 -0.129 0.000 1.320 343 I HN 0.258 nan 8.210 nan 0.000 0.458 344 V N 7.347 127.223 119.914 -0.064 0.000 2.455 344 V HA 0.162 4.282 4.120 -0.000 0.000 0.273 344 V C 0.480 176.512 176.094 -0.103 0.000 1.045 344 V CA -0.555 61.711 62.300 -0.058 0.000 0.976 344 V CB 1.555 33.359 31.823 -0.032 0.000 0.993 344 V HN 0.383 nan 8.190 nan 0.000 0.475 345 V N 9.080 128.920 119.914 -0.124 0.000 2.389 345 V HA 0.248 4.368 4.120 -0.000 0.000 0.264 345 V C -1.716 174.227 176.094 -0.252 0.000 1.049 345 V CA -1.455 60.736 62.300 -0.180 0.000 0.932 345 V CB 1.127 32.844 31.823 -0.177 0.000 1.011 345 V HN 0.759 nan 8.190 nan 0.000 0.475 346 P HA 0.118 nan 4.420 nan 0.000 0.274 346 P C 0.670 177.855 177.300 -0.192 0.000 1.231 346 P CA -0.223 62.782 63.100 -0.159 0.000 0.790 346 P CB 1.267 32.937 31.700 -0.050 0.000 0.951 347 E N 1.193 121.298 120.200 -0.158 0.000 2.209 347 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 347 E C 1.310 177.945 176.600 0.059 0.000 0.993 347 E CA 1.488 57.879 56.400 -0.014 0.000 0.819 347 E CB 0.031 29.771 29.700 0.067 0.000 0.745 347 E HN 0.482 nan 8.360 nan 0.000 0.477 348 S N 0.057 115.778 115.700 0.035 0.000 2.527 348 S HA 0.047 4.516 4.470 -0.000 0.000 0.222 348 S C 1.040 175.686 174.600 0.077 0.000 0.985 348 S CA -0.357 57.879 58.200 0.059 0.000 0.921 348 S CB 0.100 63.333 63.200 0.054 0.000 0.772 348 S HN 0.119 nan 8.310 nan 0.000 0.529 349 L N 2.438 123.696 121.223 0.059 0.000 2.485 349 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 349 L C 1.646 178.564 176.870 0.081 0.000 1.207 349 L CA 0.550 55.422 54.840 0.053 0.000 0.855 349 L CB 0.183 42.233 42.059 -0.016 0.000 1.114 349 L HN 0.308 nan 8.230 nan 0.000 0.485 350 A N 4.514 127.376 122.820 0.069 0.000 1.892 350 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 350 A C 1.554 179.201 177.584 0.106 0.000 1.188 350 A CA 1.782 53.859 52.037 0.067 0.000 0.631 350 A CB -0.290 18.729 19.000 0.031 0.000 0.822 350 A HN 0.842 nan 8.150 nan 0.000 0.447 351 E N -0.026 120.253 120.200 0.131 0.000 2.489 351 E HA 0.373 4.722 4.350 -0.000 0.000 0.193 351 E C 1.731 178.590 176.600 0.432 0.000 1.057 351 E CA 0.503 57.066 56.400 0.272 0.000 0.866 351 E CB -0.288 29.572 29.700 0.266 0.000 0.916 351 E HN 0.573 nan 8.360 nan 0.000 0.500 352 A N 1.666 124.670 122.820 0.307 0.000 1.883 352 A HA -0.321 3.998 4.320 -0.000 0.000 0.217 352 A C 2.178 180.038 177.584 0.459 0.000 1.186 352 A CA 1.961 54.239 52.037 0.402 0.000 0.624 352 A CB -0.516 18.649 19.000 0.274 0.000 0.822 352 A HN 0.455 nan 8.150 nan 0.000 0.444 353 E N -1.764 118.630 120.200 0.323 0.000 2.106 353 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 353 E C 1.884 178.597 176.600 0.189 0.000 0.984 353 E CA 1.315 57.835 56.400 0.200 0.000 0.806 353 E CB -0.579 29.211 29.700 0.151 0.000 0.750 353 E HN 0.771 nan 8.360 nan 0.000 0.458 354 W N 1.128 122.498 121.300 0.118 0.000 2.355 354 W HA -0.195 4.464 4.660 -0.001 0.000 0.309 354 W C 1.879 178.505 176.519 0.179 0.000 1.206 354 W CA 1.614 59.026 57.345 0.111 0.000 1.284 354 W CB -0.585 28.951 29.460 0.128 0.000 1.145 354 W HN 0.132 nan 8.180 nan 0.000 0.502 355 F N 1.120 121.043 119.950 -0.045 0.000 2.091 355 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 355 F C 2.138 177.797 175.800 -0.234 0.000 1.103 355 F CA 2.266 60.114 58.000 -0.253 0.000 1.228 355 F CB -1.205 37.855 39.000 0.101 0.000 0.984 355 F HN -0.000 nan 8.300 nan 0.000 0.477 356 L N 0.747 121.803 121.223 -0.278 0.000 2.093 356 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 356 L C 2.429 179.048 176.870 -0.418 0.000 1.085 356 L CA 1.999 56.539 54.840 -0.500 0.000 0.755 356 L CB -1.017 40.662 42.059 -0.634 0.000 0.904 356 L HN 0.225 nan 8.230 nan 0.000 0.435 357 K N -1.430 118.769 120.400 -0.335 0.000 2.062 357 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 357 K C 1.960 178.310 176.600 -0.417 0.000 1.051 357 K CA 1.656 57.764 56.287 -0.297 0.000 0.941 357 K CB -0.142 32.249 32.500 -0.182 0.000 0.719 357 K HN 0.510 nan 8.250 nan 0.000 0.440 358 T N -2.394 111.775 114.554 -0.641 0.000 3.057 358 T HA 0.063 4.413 4.350 -0.000 0.000 0.254 358 T C 0.926 174.954 174.700 -1.121 0.000 1.094 358 T CA 0.176 61.752 62.100 -0.873 0.000 1.088 358 T CB 0.011 68.263 68.868 -1.028 0.000 0.934 358 T HN 0.184 nan 8.240 nan 0.000 0.497 359 F N 0.486 120.069 119.950 -0.611 0.000 2.772 359 F HA 0.506 5.031 4.527 -0.003 0.000 0.316 359 F C 1.640 177.103 175.800 -0.561 0.000 1.114 359 F CA -0.442 57.216 58.000 -0.569 0.000 1.191 359 F CB 0.710 39.327 39.000 -0.639 0.000 1.065 359 F HN 0.251 nan 8.300 nan 0.000 0.534 360 G N 0.633 109.197 108.800 -0.394 0.000 2.233 360 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.270 360 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.270 360 G C 1.217 175.845 174.900 -0.453 0.000 1.011 360 G CA 0.412 45.304 45.100 -0.346 0.000 0.762 360 G HN 1.229 nan 8.290 nan 0.000 0.511 361 G N -1.610 106.719 108.800 -0.786 0.000 2.249 361 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.273 361 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.273 361 G C 0.099 174.632 174.900 -0.613 0.000 1.036 361 G CA 0.713 45.269 45.100 -0.907 0.000 0.824 361 G HN 1.618 nan 8.290 nan 0.000 0.504 362 L N -0.471 120.345 121.223 -0.678 0.000 2.528 362 L HA 0.723 5.063 4.340 -0.000 0.000 0.267 362 L C -0.236 176.464 176.870 -0.284 0.000 0.961 362 L CA 0.028 54.635 54.840 -0.388 0.000 0.866 362 L CB 1.679 43.432 42.059 -0.511 0.000 1.248 362 L HN 0.802 nan 8.230 nan 0.000 0.404 363 A N 2.899 125.624 122.820 -0.158 0.000 2.612 363 A HA 0.884 5.204 4.320 -0.000 0.000 0.293 363 A C -0.986 176.474 177.584 -0.207 0.000 1.075 363 A CA -0.097 51.819 52.037 -0.202 0.000 0.680 363 A CB 1.888 20.602 19.000 -0.477 0.000 1.279 363 A HN 0.731 nan 8.150 nan 0.000 0.411 364 G N -0.102 108.638 108.800 -0.099 0.000 2.524 364 G HA2 0.602 4.561 3.960 -0.000 0.000 0.310 364 G HA3 0.602 4.561 3.960 -0.000 0.000 0.310 364 G C -0.927 173.978 174.900 0.007 0.000 1.279 364 G CA -0.586 44.472 45.100 -0.070 0.000 0.974 364 G HN 0.681 nan 8.290 nan 0.000 0.484 365 I N 1.751 122.314 120.570 -0.012 0.000 2.342 365 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 365 I C 0.147 176.211 176.117 -0.089 0.000 1.010 365 I CA -0.435 60.858 61.300 -0.013 0.000 1.308 365 I CB 1.370 39.386 38.000 0.026 0.000 1.400 365 I HN 0.094 nan 8.210 nan 0.000 0.488 366 L N 6.471 127.613 121.223 -0.136 0.000 2.399 366 L HA 0.378 4.718 4.340 -0.000 0.000 0.266 366 L C 1.517 178.243 176.870 -0.240 0.000 1.114 366 L CA -0.492 54.252 54.840 -0.161 0.000 0.804 366 L CB 0.957 42.950 42.059 -0.109 0.000 1.146 366 L HN 0.698 nan 8.230 nan 0.000 0.451 367 R N 1.266 121.524 120.500 -0.403 0.000 2.254 367 R HA 0.213 4.553 4.340 -0.000 0.000 0.195 367 R C -0.273 175.634 176.300 -0.655 0.000 0.957 367 R CA 0.389 56.147 56.100 -0.569 0.000 1.024 367 R CB 0.050 29.898 30.300 -0.753 0.000 0.952 367 R HN 0.482 nan 8.270 nan 0.000 0.484 368 F N 0.000 119.936 119.950 -0.024 0.000 2.286 368 F HA 0.000 4.527 4.527 0.000 0.000 0.279 368 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 368 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 368 F HN 0.000 nan 8.300 nan 0.000 0.574