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 3kzm_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.681 176.870 -0.315 0.000 1.165 3 L CA 0.000 54.729 54.840 -0.185 0.000 0.813 3 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 4 K N 3.740 123.969 120.400 -0.286 0.000 2.211 4 K HA 0.638 4.958 4.320 -0.000 0.000 0.275 4 K C -0.893 175.591 176.600 -0.193 0.000 1.024 4 K CA -0.135 56.016 56.287 -0.228 0.000 0.887 4 K CB 0.496 32.889 32.500 -0.177 0.000 1.084 4 K HN 0.610 nan 8.250 nan 0.000 0.463 5 H N 2.287 121.489 119.070 0.220 0.000 2.771 5 H HA 0.366 4.922 4.556 -0.000 0.000 0.344 5 H C -1.086 174.588 175.328 0.577 0.000 1.260 5 H CA -0.745 55.493 56.048 0.318 0.000 1.276 5 H CB 1.136 31.026 29.762 0.213 0.000 1.881 5 H HN 0.507 nan 8.280 nan 0.000 0.615 6 F N 2.269 122.493 119.950 0.456 0.000 2.550 6 F HA 0.258 4.785 4.527 -0.000 0.000 0.348 6 F C -0.106 175.797 175.800 0.172 0.000 1.219 6 F CA -0.292 57.878 58.000 0.284 0.000 1.203 6 F CB -0.319 38.727 39.000 0.076 0.000 1.436 6 F HN 0.292 nan 8.300 nan 0.000 0.541 7 L N 1.777 122.971 121.223 -0.048 0.000 2.316 7 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 7 L C 0.267 177.007 176.870 -0.218 0.000 1.070 7 L CA 0.352 55.148 54.840 -0.074 0.000 0.820 7 L CB -0.083 41.997 42.059 0.035 0.000 0.992 7 L HN 0.307 nan 8.230 nan 0.000 0.466 8 N N -1.310 117.187 118.700 -0.338 0.000 2.504 8 N HA 0.093 4.833 4.740 -0.000 0.000 0.268 8 N C 0.435 175.685 175.510 -0.433 0.000 1.184 8 N CA 0.280 53.143 53.050 -0.313 0.000 0.875 8 N CB 1.978 40.439 38.487 -0.043 0.000 1.630 8 N HN -0.118 nan 8.380 nan 0.000 0.486 9 T N -1.512 112.809 114.554 -0.388 0.000 2.915 9 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 9 T C 1.462 176.087 174.700 -0.124 0.000 1.071 9 T CA 1.219 63.164 62.100 -0.258 0.000 1.132 9 T CB 0.149 68.948 68.868 -0.116 0.000 0.878 9 T HN 0.376 nan 8.240 nan 0.000 0.479 10 Q N 1.522 121.163 119.800 -0.266 0.000 2.226 10 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 10 Q C 1.490 177.329 176.000 -0.267 0.000 0.975 10 Q CA 1.513 57.052 55.803 -0.439 0.000 0.866 10 Q CB -0.490 27.543 28.738 -1.176 0.000 0.915 10 Q HN 0.571 nan 8.270 nan 0.000 0.440 11 D N -1.484 118.861 120.400 -0.091 0.000 2.347 11 D HA -0.057 4.583 4.640 -0.000 0.000 0.215 11 D C -0.495 175.897 176.300 0.154 0.000 0.976 11 D CA 0.345 54.370 54.000 0.041 0.000 0.884 11 D CB -0.002 40.879 40.800 0.134 0.000 0.915 11 D HN 0.204 nan 8.370 nan 0.000 0.526 12 W N 1.706 122.950 121.300 -0.092 0.000 2.449 12 W HA 0.298 4.958 4.660 -0.000 0.000 0.331 12 W C 0.860 177.356 176.519 -0.037 0.000 1.119 12 W CA -1.130 56.201 57.345 -0.024 0.000 1.240 12 W CB 0.717 30.208 29.460 0.052 0.000 1.251 12 W HN -0.307 nan 8.180 nan 0.000 0.576 13 S N 1.632 117.414 115.700 0.135 0.000 2.600 13 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 13 S C 1.227 175.896 174.600 0.115 0.000 1.325 13 S CA -0.412 57.831 58.200 0.071 0.000 1.002 13 S CB 1.340 64.549 63.200 0.015 0.000 0.921 13 S HN 0.518 nan 8.310 nan 0.000 0.554 14 R N 1.293 121.832 120.500 0.064 0.000 2.120 14 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 14 R C 2.229 178.571 176.300 0.071 0.000 1.123 14 R CA 1.894 58.031 56.100 0.060 0.000 0.975 14 R CB -1.466 28.851 30.300 0.028 0.000 0.866 14 R HN 0.835 nan 8.270 nan 0.000 0.446 15 A N 0.424 123.280 122.820 0.060 0.000 1.930 15 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 15 A C 1.924 179.564 177.584 0.094 0.000 1.175 15 A CA 1.525 53.595 52.037 0.055 0.000 0.627 15 A CB -0.384 18.634 19.000 0.029 0.000 0.815 15 A HN 0.526 nan 8.150 nan 0.000 0.443 16 E N -0.062 120.224 120.200 0.142 0.000 2.106 16 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 16 E C 1.914 178.723 176.600 0.349 0.000 0.984 16 E CA 0.993 57.547 56.400 0.257 0.000 0.806 16 E CB -0.265 29.612 29.700 0.295 0.000 0.750 16 E HN 0.609 nan 8.360 nan 0.000 0.458 17 L N 1.213 122.611 121.223 0.292 0.000 2.056 17 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 17 L C 1.946 178.877 176.870 0.102 0.000 1.078 17 L CA 0.858 55.809 54.840 0.186 0.000 0.749 17 L CB -0.350 41.790 42.059 0.135 0.000 0.901 17 L HN 0.064 nan 8.230 nan 0.000 0.433 18 D N 0.383 120.835 120.400 0.086 0.000 2.144 18 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 18 D C 2.230 178.556 176.300 0.044 0.000 0.984 18 D CA 1.495 55.524 54.000 0.049 0.000 0.834 18 D CB -0.001 40.821 40.800 0.037 0.000 0.955 18 D HN 0.300 nan 8.370 nan 0.000 0.465 19 A N 0.627 123.487 122.820 0.067 0.000 1.902 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 19 A C 2.395 180.006 177.584 0.046 0.000 1.181 19 A CA 0.802 52.871 52.037 0.054 0.000 0.623 19 A CB -0.710 18.337 19.000 0.077 0.000 0.818 19 A HN 0.193 nan 8.150 nan 0.000 0.443 20 L N -0.690 120.576 121.223 0.072 0.000 2.017 20 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 20 L C 2.584 179.453 176.870 -0.002 0.000 1.073 20 L CA 1.237 56.091 54.840 0.023 0.000 0.745 20 L CB -0.567 41.467 42.059 -0.042 0.000 0.894 20 L HN 0.382 nan 8.230 nan 0.000 0.432 21 L N -0.973 120.251 121.223 0.003 0.000 2.083 21 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 21 L C 2.570 179.436 176.870 -0.007 0.000 1.083 21 L CA 1.376 56.216 54.840 -0.001 0.000 0.752 21 L CB -0.775 41.286 42.059 0.004 0.000 0.899 21 L HN 0.265 nan 8.230 nan 0.000 0.433 22 T N -1.467 113.079 114.554 -0.013 0.000 2.812 22 T HA -0.217 4.133 4.350 -0.000 0.000 0.264 22 T C 1.834 176.492 174.700 -0.071 0.000 1.042 22 T CA 1.191 63.270 62.100 -0.035 0.000 1.140 22 T CB -0.056 68.793 68.868 -0.031 0.000 0.870 22 T HN 0.182 nan 8.240 nan 0.000 0.445 23 Q N 1.396 121.147 119.800 -0.081 0.000 2.119 23 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 23 Q C 2.230 178.146 176.000 -0.139 0.000 0.972 23 Q CA 1.681 57.373 55.803 -0.185 0.000 0.847 23 Q CB -0.676 27.967 28.738 -0.158 0.000 0.903 23 Q HN 0.483 nan 8.270 nan 0.000 0.433 24 A N 0.299 123.129 122.820 0.016 0.000 1.902 24 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 24 A C 2.297 179.912 177.584 0.052 0.000 1.181 24 A CA 1.939 54.052 52.037 0.127 0.000 0.623 24 A CB -1.192 17.862 19.000 0.090 0.000 0.818 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 A N -0.679 122.128 122.820 -0.022 0.000 1.933 25 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 25 A C 2.198 179.729 177.584 -0.088 0.000 1.175 25 A CA 1.430 53.429 52.037 -0.063 0.000 0.628 25 A CB -0.518 18.452 19.000 -0.051 0.000 0.814 25 A HN 0.492 nan 8.150 nan 0.000 0.444 26 L N -1.878 119.276 121.223 -0.114 0.000 2.056 26 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 26 L C 2.426 179.240 176.870 -0.095 0.000 1.078 26 L CA 1.328 56.077 54.840 -0.153 0.000 0.749 26 L CB -0.306 41.595 42.059 -0.264 0.000 0.901 26 L HN 0.506 nan 8.230 nan 0.000 0.433 27 F N -0.128 119.787 119.950 -0.059 0.000 2.216 27 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 27 F C 2.578 178.313 175.800 -0.108 0.000 1.085 27 F CA 0.944 58.921 58.000 -0.039 0.000 1.326 27 F CB -0.027 38.985 39.000 0.020 0.000 1.027 27 F HN 0.019 nan 8.300 nan 0.000 0.497 28 K N 0.578 120.914 120.400 -0.107 0.000 2.211 28 K HA -0.118 4.201 4.320 -0.000 0.000 0.203 28 K C 1.932 178.422 176.600 -0.183 0.000 1.050 28 K CA 0.973 56.968 56.287 -0.487 0.000 0.945 28 K CB 0.083 32.181 32.500 -0.670 0.000 0.732 28 K HN 0.203 nan 8.250 nan 0.000 0.451 29 R N -0.302 120.148 120.500 -0.084 0.000 2.140 29 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 29 R C -0.093 176.206 176.300 -0.001 0.000 1.059 29 R CA 0.471 56.545 56.100 -0.043 0.000 1.000 29 R CB 0.277 30.550 30.300 -0.045 0.000 0.910 29 R HN 0.090 nan 8.270 nan 0.000 0.455 30 N N 1.147 119.870 118.700 0.038 0.000 2.648 30 N HA 0.040 4.780 4.740 -0.000 0.000 0.261 30 N C -0.070 175.527 175.510 0.146 0.000 1.138 30 N CA -0.084 53.008 53.050 0.069 0.000 0.804 30 N CB 1.694 40.214 38.487 0.055 0.000 1.237 30 N HN 0.194 nan 8.380 nan 0.000 0.532 31 K N 0.466 120.929 120.400 0.105 0.000 2.228 31 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 31 K C 0.265 176.884 176.600 0.031 0.000 1.051 31 K CA 0.532 56.879 56.287 0.100 0.000 0.960 31 K CB 0.423 32.976 32.500 0.088 0.000 0.743 31 K HN 0.246 nan 8.250 nan 0.000 0.458 32 L N 1.671 122.908 121.223 0.023 0.000 2.292 32 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 32 L C 0.355 177.235 176.870 0.015 0.000 1.065 32 L CA -0.522 54.299 54.840 -0.032 0.000 0.806 32 L CB 1.568 43.598 42.059 -0.047 0.000 1.175 32 L HN 0.342 nan 8.230 nan 0.000 0.431 33 G N 0.316 109.109 108.800 -0.011 0.000 2.721 33 G HA2 0.419 4.379 3.960 -0.000 0.000 0.296 33 G HA3 0.419 4.379 3.960 -0.000 0.000 0.296 33 G C -0.382 174.523 174.900 0.008 0.000 1.383 33 G CA 0.043 45.175 45.100 0.052 0.000 0.788 33 G HN 0.490 nan 8.290 nan 0.000 0.500 34 S N -1.382 114.343 115.700 0.041 0.000 2.749 34 S HA 0.196 4.666 4.470 -0.000 0.000 0.246 34 S C 0.883 175.509 174.600 0.044 0.000 1.023 34 S CA 0.097 58.310 58.200 0.022 0.000 1.012 34 S CB 0.892 64.103 63.200 0.019 0.000 0.942 34 S HN 0.422 nan 8.310 nan 0.000 0.531 35 E N 1.840 122.087 120.200 0.079 0.000 2.209 35 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 35 E C 0.888 177.528 176.600 0.068 0.000 0.993 35 E CA 1.080 57.540 56.400 0.099 0.000 0.819 35 E CB -0.282 29.530 29.700 0.187 0.000 0.745 35 E HN 0.607 nan 8.360 nan 0.000 0.477 36 L N 0.087 121.334 121.223 0.039 0.000 3.202 36 L HA 0.222 4.562 4.340 -0.000 0.000 0.278 36 L C 0.198 177.090 176.870 0.036 0.000 1.268 36 L CA -0.456 54.409 54.840 0.041 0.000 1.034 36 L CB 0.313 42.392 42.059 0.034 0.000 1.407 36 L HN -0.120 nan 8.230 nan 0.000 0.581 37 K N 1.341 121.758 120.400 0.028 0.000 2.430 37 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 37 K C 1.272 177.894 176.600 0.037 0.000 1.063 37 K CA 1.091 57.393 56.287 0.024 0.000 1.071 37 K CB 0.258 32.769 32.500 0.017 0.000 0.899 37 K HN 0.349 nan 8.250 nan 0.000 0.473 38 G N 3.107 111.933 108.800 0.044 0.000 2.184 38 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 38 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 38 G C -0.141 174.795 174.900 0.061 0.000 0.975 38 G CA 0.242 45.371 45.100 0.048 0.000 0.642 38 G HN 0.525 nan 8.290 nan 0.000 0.536 39 K N 0.560 121.002 120.400 0.070 0.000 2.132 39 K HA 0.801 5.121 4.320 -0.000 0.000 0.241 39 K C 0.462 177.125 176.600 0.105 0.000 1.000 39 K CA 0.195 56.530 56.287 0.081 0.000 0.911 39 K CB 1.625 34.169 32.500 0.074 0.000 1.093 39 K HN 0.799 nan 8.250 nan 0.000 0.460 40 S N -0.557 115.209 115.700 0.110 0.000 2.618 40 S HA 0.697 5.167 4.470 -0.000 0.000 0.277 40 S C -0.767 173.896 174.600 0.105 0.000 1.138 40 S CA -0.948 57.331 58.200 0.130 0.000 0.844 40 S CB 1.440 64.734 63.200 0.157 0.000 1.127 40 S HN 0.587 nan 8.310 nan 0.000 0.474 41 I N 0.802 121.424 120.570 0.087 0.000 2.582 41 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 41 I C -0.835 175.293 176.117 0.018 0.000 1.066 41 I CA -1.086 60.239 61.300 0.043 0.000 1.053 41 I CB 1.836 39.846 38.000 0.017 0.000 1.241 41 I HN 1.041 nan 8.210 nan 0.000 0.421 42 A N 8.299 131.118 122.820 -0.001 0.000 2.252 42 A HA 0.600 4.920 4.320 -0.000 0.000 0.309 42 A C -0.841 176.657 177.584 -0.143 0.000 1.285 42 A CA -0.484 51.542 52.037 -0.018 0.000 0.900 42 A CB 0.230 19.254 19.000 0.040 0.000 1.157 42 A HN 0.707 nan 8.150 nan 0.000 0.536 43 L N 4.171 125.296 121.223 -0.162 0.000 2.288 43 L HA 0.277 4.617 4.340 -0.000 0.000 0.283 43 L C -0.633 175.998 176.870 -0.399 0.000 1.072 43 L CA -0.580 54.048 54.840 -0.353 0.000 0.862 43 L CB 0.946 42.907 42.059 -0.163 0.000 1.245 43 L HN 0.419 nan 8.230 nan 0.000 0.432 44 V N 3.632 123.235 119.914 -0.518 0.000 2.368 44 V HA 0.243 4.363 4.120 -0.000 0.000 0.266 44 V C -0.140 175.601 176.094 -0.588 0.000 1.045 44 V CA -0.115 61.921 62.300 -0.440 0.000 0.899 44 V CB 0.304 31.919 31.823 -0.346 0.000 1.006 44 V HN 0.335 nan 8.190 nan 0.000 0.470 45 F N 4.532 124.310 119.950 -0.287 0.000 2.388 45 F HA 0.509 5.036 4.527 -0.000 0.000 0.358 45 F C 0.567 176.176 175.800 -0.318 0.000 1.122 45 F CA -0.643 57.219 58.000 -0.230 0.000 1.056 45 F CB 1.305 40.202 39.000 -0.172 0.000 1.155 45 F HN 0.365 nan 8.300 nan 0.000 0.461 46 F N 1.241 121.197 119.950 0.009 0.000 2.727 46 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 46 F C 0.183 175.934 175.800 -0.081 0.000 1.097 46 F CA -0.186 57.810 58.000 -0.007 0.000 1.330 46 F CB -0.129 38.866 39.000 -0.008 0.000 1.084 46 F HN 0.353 nan 8.300 nan 0.000 0.578 47 N N -1.519 117.160 118.700 -0.034 0.000 2.610 47 N HA 0.377 5.117 4.740 -0.000 0.000 0.264 47 N C -2.772 172.643 175.510 -0.158 0.000 1.348 47 N CA -1.731 51.186 53.050 -0.221 0.000 0.819 47 N CB 1.031 39.008 38.487 -0.850 0.000 1.521 47 N HN -0.354 nan 8.380 nan 0.000 0.497 48 P HA 0.175 nan 4.420 nan 0.000 0.270 48 P C -0.946 176.292 177.300 -0.104 0.000 1.227 48 P CA -0.070 62.970 63.100 -0.101 0.000 0.788 48 P CB 0.559 32.247 31.700 -0.020 0.000 0.926 49 S N 0.751 116.345 115.700 -0.178 0.000 2.556 49 S HA 0.458 4.928 4.470 -0.000 0.000 0.280 49 S C -0.340 174.172 174.600 -0.145 0.000 1.141 49 S CA -0.613 57.506 58.200 -0.135 0.000 0.883 49 S CB 0.574 63.614 63.200 -0.267 0.000 1.103 49 S HN 0.388 nan 8.310 nan 0.000 0.453 50 M N 3.208 122.789 119.600 -0.032 0.000 3.049 50 M HA 0.386 4.866 4.480 -0.000 0.000 0.234 50 M C 1.617 177.921 176.300 0.006 0.000 1.632 50 M CA 0.822 56.103 55.300 -0.031 0.000 1.259 50 M CB -0.698 31.899 32.600 -0.004 0.000 1.199 50 M HN 0.799 nan 8.290 nan 0.000 0.580 51 R N -0.258 120.275 120.500 0.055 0.000 2.066 51 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 51 R C 2.018 178.382 176.300 0.107 0.000 1.131 51 R CA 2.440 58.580 56.100 0.067 0.000 0.955 51 R CB -0.617 29.733 30.300 0.083 0.000 0.851 51 R HN 0.417 nan 8.270 nan 0.000 0.432 52 T N 0.764 115.441 114.554 0.204 0.000 2.708 52 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 52 T C 1.792 176.761 174.700 0.448 0.000 1.037 52 T CA 1.104 63.426 62.100 0.370 0.000 1.146 52 T CB -0.170 69.013 68.868 0.526 0.000 0.865 52 T HN 0.174 nan 8.240 nan 0.000 0.435 53 R N 0.936 121.590 120.500 0.257 0.000 2.073 53 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 53 R C 2.343 178.728 176.300 0.142 0.000 1.134 53 R CA 1.913 58.118 56.100 0.175 0.000 0.952 53 R CB -1.083 29.021 30.300 -0.325 0.000 0.850 53 R HN 0.353 nan 8.270 nan 0.000 0.433 54 T N 0.925 115.510 114.554 0.053 0.000 2.674 54 T HA -0.152 4.197 4.350 -0.000 0.000 0.265 54 T C 1.950 176.669 174.700 0.032 0.000 1.039 54 T CA 2.140 64.254 62.100 0.023 0.000 1.150 54 T CB -0.361 68.502 68.868 -0.008 0.000 0.864 54 T HN 0.550 nan 8.240 nan 0.000 0.427 55 S N 1.221 116.931 115.700 0.016 0.000 2.368 55 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 55 S C 1.848 176.400 174.600 -0.081 0.000 1.030 55 S CA 0.926 59.079 58.200 -0.078 0.000 0.999 55 S CB -0.954 62.148 63.200 -0.164 0.000 0.844 55 S HN 0.342 nan 8.310 nan 0.000 0.459 56 F N 2.263 122.232 119.950 0.032 0.000 2.146 56 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 56 F C 2.765 178.573 175.800 0.012 0.000 1.096 56 F CA 1.360 59.376 58.000 0.027 0.000 1.275 56 F CB -0.604 38.438 39.000 0.069 0.000 1.008 56 F HN 0.320 nan 8.300 nan 0.000 0.480 57 E N 0.383 120.711 120.200 0.213 0.000 2.077 57 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 57 E C 2.213 178.861 176.600 0.079 0.000 0.989 57 E CA 1.325 57.782 56.400 0.094 0.000 0.800 57 E CB -0.266 29.456 29.700 0.036 0.000 0.746 57 E HN 0.393 nan 8.360 nan 0.000 0.452 58 L N -0.037 121.227 121.223 0.067 0.000 2.093 58 L HA -0.034 4.305 4.340 -0.000 0.000 0.208 58 L C 2.608 179.535 176.870 0.095 0.000 1.085 58 L CA 0.965 55.866 54.840 0.102 0.000 0.755 58 L CB -0.537 41.550 42.059 0.047 0.000 0.904 58 L HN 0.315 nan 8.230 nan 0.000 0.435 59 G N -0.292 108.511 108.800 0.006 0.000 2.418 59 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 59 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 59 G C 1.771 176.648 174.900 -0.038 0.000 1.158 59 G CA 0.830 45.886 45.100 -0.074 0.000 0.771 59 G HN 0.459 nan 8.290 nan 0.000 0.545 60 A N 0.486 123.335 122.820 0.050 0.000 1.877 60 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 60 A C 2.172 179.796 177.584 0.067 0.000 1.186 60 A CA 1.639 53.712 52.037 0.059 0.000 0.620 60 A CB -0.592 18.457 19.000 0.082 0.000 0.822 60 A HN 0.426 nan 8.150 nan 0.000 0.443 61 F N 1.013 120.947 119.950 -0.027 0.000 2.095 61 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 61 F C 2.353 178.144 175.800 -0.016 0.000 1.104 61 F CA 2.270 60.263 58.000 -0.012 0.000 1.232 61 F CB -0.612 38.377 39.000 -0.017 0.000 0.987 61 F HN 0.341 nan 8.300 nan 0.000 0.475 62 Q N -0.005 119.635 119.800 -0.266 0.000 2.291 62 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 62 Q C 1.646 177.472 176.000 -0.289 0.000 0.970 62 Q CA 1.086 56.674 55.803 -0.358 0.000 0.876 62 Q CB -0.161 28.483 28.738 -0.157 0.000 0.935 62 Q HN 0.472 nan 8.270 nan 0.000 0.455 63 L N -0.868 120.224 121.223 -0.218 0.000 2.700 63 L HA 0.264 4.604 4.340 -0.000 0.000 0.234 63 L C 0.881 177.691 176.870 -0.099 0.000 1.156 63 L CA 0.184 54.934 54.840 -0.150 0.000 0.946 63 L CB 0.173 42.145 42.059 -0.145 0.000 1.216 63 L HN 0.346 nan 8.230 nan 0.000 0.493 64 G N -0.001 108.708 108.800 -0.151 0.000 2.159 64 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 64 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 64 G C 0.474 175.375 174.900 0.003 0.000 0.977 64 G CA -0.011 45.036 45.100 -0.088 0.000 0.652 64 G HN 0.525 nan 8.290 nan 0.000 0.531 65 G N -1.392 107.426 108.800 0.031 0.000 2.671 65 G HA2 0.677 4.637 3.960 -0.000 0.000 0.275 65 G HA3 0.677 4.637 3.960 -0.000 0.000 0.275 65 G C -0.752 174.262 174.900 0.191 0.000 1.368 65 G CA -0.122 45.039 45.100 0.101 0.000 1.044 65 G HN 1.007 nan 8.290 nan 0.000 0.543 66 H N -1.680 117.442 119.070 0.087 0.000 2.947 66 H HA 0.614 5.170 4.556 -0.000 0.000 0.354 66 H C -0.573 174.804 175.328 0.082 0.000 1.085 66 H CA -0.186 55.921 56.048 0.098 0.000 1.253 66 H CB 1.641 31.449 29.762 0.077 0.000 1.757 66 H HN 0.681 nan 8.280 nan 0.000 0.523 67 A N 4.182 126.790 122.820 -0.354 0.000 2.305 67 A HA 0.596 4.916 4.320 -0.000 0.000 0.322 67 A C -0.947 176.523 177.584 -0.189 0.000 1.187 67 A CA -0.643 51.299 52.037 -0.159 0.000 0.825 67 A CB 0.894 19.852 19.000 -0.070 0.000 1.164 67 A HN 0.465 nan 8.150 nan 0.000 0.498 68 V N 3.611 123.533 119.914 0.013 0.000 2.347 68 V HA 0.293 4.412 4.120 -0.000 0.000 0.280 68 V C -0.159 175.957 176.094 0.036 0.000 1.021 68 V CA -0.459 61.880 62.300 0.065 0.000 0.847 68 V CB 1.367 33.255 31.823 0.108 0.000 0.990 68 V HN 0.619 nan 8.190 nan 0.000 0.444 69 V N 7.279 127.218 119.914 0.041 0.000 2.406 69 V HA 0.451 4.570 4.120 -0.000 0.000 0.272 69 V C -0.050 176.074 176.094 0.049 0.000 1.043 69 V CA -0.270 62.078 62.300 0.081 0.000 0.915 69 V CB 1.152 33.025 31.823 0.082 0.000 0.988 69 V HN 0.611 nan 8.190 nan 0.000 0.466 70 L N 5.180 126.430 121.223 0.045 0.000 2.362 70 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 70 L C -0.336 176.505 176.870 -0.048 0.000 1.002 70 L CA -0.522 54.307 54.840 -0.019 0.000 0.818 70 L CB 2.142 44.179 42.059 -0.037 0.000 1.298 70 L HN 0.579 nan 8.230 nan 0.000 0.420 71 Q N 3.221 122.965 119.800 -0.094 0.000 2.616 71 Q HA 0.321 4.661 4.340 -0.000 0.000 0.250 71 Q C -2.522 173.375 176.000 -0.171 0.000 0.991 71 Q CA -1.896 53.828 55.803 -0.131 0.000 0.707 71 Q CB 1.851 30.543 28.738 -0.078 0.000 1.247 71 Q HN 0.267 nan 8.270 nan 0.000 0.491 72 P HA -0.039 nan 4.420 nan 0.000 0.264 72 P C 0.842 178.130 177.300 -0.021 0.000 1.193 72 P CA 1.160 64.171 63.100 -0.149 0.000 0.763 72 P CB 0.752 32.301 31.700 -0.252 0.000 0.810 73 G N 2.286 111.106 108.800 0.033 0.000 2.217 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 73 G C 1.031 175.933 174.900 0.004 0.000 0.990 73 G CA 0.221 45.361 45.100 0.066 0.000 0.627 73 G HN 0.469 nan 8.290 nan 0.000 0.522 74 K N 0.208 120.578 120.400 -0.051 0.000 2.494 74 K HA 0.237 4.557 4.320 -0.000 0.000 0.244 74 K C 1.911 178.433 176.600 -0.130 0.000 1.137 74 K CA 1.433 57.677 56.287 -0.071 0.000 0.872 74 K CB -0.523 31.939 32.500 -0.063 0.000 1.456 74 K HN 0.376 nan 8.250 nan 0.000 0.435 75 D N 0.197 120.506 120.400 -0.151 0.000 2.366 75 D HA 0.176 4.816 4.640 -0.000 0.000 0.205 75 D C 0.459 176.577 176.300 -0.303 0.000 1.022 75 D CA -0.126 53.755 54.000 -0.199 0.000 0.868 75 D CB 0.339 41.055 40.800 -0.140 0.000 0.953 75 D HN 0.169 nan 8.370 nan 0.000 0.514 76 A N -0.350 122.308 122.820 -0.271 0.000 2.309 76 A HA 0.608 4.928 4.320 -0.000 0.000 0.317 76 A C -1.105 176.300 177.584 -0.298 0.000 1.134 76 A CA -0.980 50.868 52.037 -0.316 0.000 0.866 76 A CB 0.529 19.448 19.000 -0.134 0.000 1.329 76 A HN 0.221 nan 8.150 nan 0.000 0.477 77 W N 0.657 121.969 121.300 0.020 0.000 2.202 77 W HA 0.422 5.082 4.660 -0.000 0.000 0.332 77 W C -1.955 174.594 176.519 0.050 0.000 1.263 77 W CA -1.794 55.568 57.345 0.029 0.000 1.223 77 W CB 0.347 29.820 29.460 0.022 0.000 1.128 77 W HN 0.428 nan 8.180 nan 0.000 0.573 78 P HA 0.132 nan 4.420 nan 0.000 0.268 78 P C -0.590 176.843 177.300 0.222 0.000 1.205 78 P CA 0.409 63.667 63.100 0.264 0.000 0.771 78 P CB 1.010 32.845 31.700 0.226 0.000 0.858 79 I N 1.476 122.197 120.570 0.251 0.000 2.460 79 I HA 0.314 4.484 4.170 -0.000 0.000 0.298 79 I C 0.654 176.715 176.117 -0.093 0.000 0.989 79 I CA -0.882 60.440 61.300 0.036 0.000 1.173 79 I CB 1.674 39.676 38.000 0.003 0.000 1.338 79 I HN 0.270 nan 8.210 nan 0.000 0.456 80 E N 3.873 123.875 120.200 -0.329 0.000 2.216 80 E HA 0.366 4.716 4.350 -0.000 0.000 0.279 80 E C -0.759 175.372 176.600 -0.782 0.000 0.997 80 E CA -0.009 56.209 56.400 -0.302 0.000 0.817 80 E CB 0.889 30.493 29.700 -0.159 0.000 1.096 80 E HN 0.409 nan 8.360 nan 0.000 0.393 81 F N 0.930 120.704 119.950 -0.292 0.000 2.712 81 F HA 0.289 4.816 4.527 -0.000 0.000 0.297 81 F C 0.485 176.209 175.800 -0.128 0.000 1.114 81 F CA -0.468 57.351 58.000 -0.302 0.000 1.305 81 F CB 0.142 39.037 39.000 -0.175 0.000 1.086 81 F HN 0.305 nan 8.300 nan 0.000 0.599 82 N N 2.244 121.015 118.700 0.118 0.000 2.492 82 N HA 0.162 4.902 4.740 -0.000 0.000 0.260 82 N C -0.297 175.357 175.510 0.240 0.000 1.215 82 N CA 0.246 53.384 53.050 0.146 0.000 0.923 82 N CB 0.899 39.447 38.487 0.101 0.000 1.092 82 N HN 0.079 nan 8.380 nan 0.000 0.448 83 L N 0.073 121.408 121.223 0.186 0.000 2.357 83 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 83 L C 1.323 178.227 176.870 0.057 0.000 1.080 83 L CA -0.764 54.162 54.840 0.144 0.000 0.803 83 L CB 0.830 42.959 42.059 0.117 0.000 1.174 83 L HN 0.718 nan 8.230 nan 0.000 0.443 84 G N 1.809 110.604 108.800 -0.009 0.000 2.386 84 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.295 84 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.295 84 G C 0.006 174.906 174.900 -0.001 0.000 0.979 84 G CA 0.287 45.374 45.100 -0.022 0.000 1.193 84 G HN 0.607 nan 8.290 nan 0.000 0.508 85 T N -0.929 113.629 114.554 0.006 0.000 2.906 85 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 85 T C 0.244 174.948 174.700 0.007 0.000 1.061 85 T CA -0.643 61.468 62.100 0.019 0.000 1.000 85 T CB 2.380 71.276 68.868 0.046 0.000 1.103 85 T HN 0.452 nan 8.240 nan 0.000 0.486 86 V N 3.601 123.518 119.914 0.005 0.000 2.405 86 V HA 0.185 4.304 4.120 -0.000 0.000 0.264 86 V C 0.536 176.634 176.094 0.006 0.000 1.048 86 V CA -0.030 62.268 62.300 -0.002 0.000 0.966 86 V CB 0.147 31.968 31.823 -0.003 0.000 1.015 86 V HN 0.848 nan 8.190 nan 0.000 0.477 87 M N 5.126 124.727 119.600 0.001 0.000 3.436 87 M HA 0.156 4.635 4.480 -0.000 0.000 0.240 87 M C 0.022 176.320 176.300 -0.004 0.000 1.469 87 M CA -0.061 55.243 55.300 0.006 0.000 1.622 87 M CB -0.433 32.169 32.600 0.003 0.000 1.098 87 M HN 0.792 nan 8.290 nan 0.000 0.568 88 D N -1.090 119.312 120.400 0.003 0.000 2.538 88 D HA 0.259 4.898 4.640 -0.000 0.000 0.231 88 D C 0.744 177.051 176.300 0.011 0.000 1.229 88 D CA -0.354 53.647 54.000 0.001 0.000 0.828 88 D CB 0.354 41.154 40.800 0.000 0.000 1.035 88 D HN 0.365 nan 8.370 nan 0.000 0.495 89 G N -0.193 108.619 108.800 0.019 0.000 3.271 89 G HA2 0.117 4.077 3.960 -0.000 0.000 0.174 89 G HA3 0.117 4.077 3.960 -0.000 0.000 0.174 89 G C 0.444 175.367 174.900 0.039 0.000 1.385 89 G CA -0.319 44.800 45.100 0.031 0.000 0.979 89 G HN -0.012 nan 8.290 nan 0.000 0.610 90 D N 0.551 120.984 120.400 0.055 0.000 2.249 90 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 90 D C 1.456 177.806 176.300 0.083 0.000 0.962 90 D CA 1.046 55.090 54.000 0.072 0.000 0.860 90 D CB -0.180 40.671 40.800 0.085 0.000 0.955 90 D HN 0.387 nan 8.370 nan 0.000 0.505 91 T N -0.264 114.334 114.554 0.073 0.000 2.901 91 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 91 T C 0.974 175.693 174.700 0.032 0.000 1.012 91 T CA -0.351 61.791 62.100 0.070 0.000 1.135 91 T CB 2.018 70.915 68.868 0.048 0.000 0.936 91 T HN -0.185 nan 8.240 nan 0.000 0.539 92 E N 1.552 121.771 120.200 0.032 0.000 2.251 92 E HA 0.106 4.455 4.350 -0.000 0.000 0.194 92 E C 0.747 177.291 176.600 -0.094 0.000 0.964 92 E CA 0.663 57.026 56.400 -0.062 0.000 0.868 92 E CB 0.409 30.030 29.700 -0.132 0.000 0.828 92 E HN 0.970 nan 8.360 nan 0.000 0.481 93 E N -0.611 119.558 120.200 -0.051 0.000 2.429 93 E HA 0.340 4.689 4.350 -0.000 0.000 0.276 93 E C -0.587 175.958 176.600 -0.091 0.000 0.953 93 E CA -0.778 55.582 56.400 -0.066 0.000 0.787 93 E CB 1.661 31.323 29.700 -0.064 0.000 1.307 93 E HN -0.101 nan 8.360 nan 0.000 0.458 94 H N 1.093 120.041 119.070 -0.204 0.000 2.481 94 H HA 0.180 4.736 4.556 -0.000 0.000 0.339 94 H C 0.704 175.787 175.328 -0.409 0.000 1.131 94 H CA -0.452 55.414 56.048 -0.302 0.000 1.301 94 H CB 1.824 31.421 29.762 -0.275 0.000 1.476 94 H HN 0.686 nan 8.280 nan 0.000 0.529 95 I N 4.267 124.318 120.570 -0.865 0.000 2.423 95 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 95 I C 2.143 177.956 176.117 -0.506 0.000 1.151 95 I CA 1.831 62.666 61.300 -0.774 0.000 1.421 95 I CB -0.715 36.651 38.000 -1.057 0.000 1.079 95 I HN 0.716 nan 8.210 nan 0.000 0.431 96 A N -0.213 122.359 122.820 -0.413 0.000 1.908 96 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 96 A C 2.174 179.564 177.584 -0.324 0.000 1.181 96 A CA 2.042 53.650 52.037 -0.715 0.000 0.627 96 A CB -0.677 17.885 19.000 -0.730 0.000 0.818 96 A HN 0.481 nan 8.150 nan 0.000 0.445 97 E N -0.631 119.442 120.200 -0.211 0.000 2.076 97 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 97 E C 2.031 178.562 176.600 -0.115 0.000 0.979 97 E CA 0.971 57.288 56.400 -0.139 0.000 0.807 97 E CB -0.378 29.258 29.700 -0.105 0.000 0.761 97 E HN 0.291 nan 8.360 nan 0.000 0.454 98 V N 1.020 120.852 119.914 -0.137 0.000 2.332 98 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 98 V C 2.204 178.273 176.094 -0.041 0.000 1.055 98 V CA 1.944 64.198 62.300 -0.077 0.000 1.038 98 V CB -0.832 30.930 31.823 -0.102 0.000 0.651 98 V HN 0.344 nan 8.190 nan 0.000 0.450 99 A N -0.280 122.476 122.820 -0.108 0.000 1.930 99 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 99 A C 2.372 179.982 177.584 0.044 0.000 1.175 99 A CA 1.657 53.702 52.037 0.014 0.000 0.627 99 A CB -0.433 18.572 19.000 0.007 0.000 0.815 99 A HN 0.509 nan 8.150 nan 0.000 0.443 100 R N -0.795 119.701 120.500 -0.008 0.000 2.075 100 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 100 R C 2.042 178.295 176.300 -0.079 0.000 1.126 100 R CA 1.316 57.406 56.100 -0.018 0.000 0.963 100 R CB -0.467 29.814 30.300 -0.032 0.000 0.858 100 R HN 0.372 nan 8.270 nan 0.000 0.435 101 V N 1.505 121.350 119.914 -0.114 0.000 2.261 101 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 101 V C 2.303 178.186 176.094 -0.352 0.000 1.047 101 V CA 1.686 63.837 62.300 -0.249 0.000 1.015 101 V CB -0.421 31.302 31.823 -0.166 0.000 0.642 101 V HN 0.288 nan 8.190 nan 0.000 0.446 102 L N 0.487 121.651 121.223 -0.098 0.000 2.079 102 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 102 L C 2.552 179.435 176.870 0.022 0.000 1.081 102 L CA 1.716 56.577 54.840 0.036 0.000 0.752 102 L CB -1.084 41.074 42.059 0.165 0.000 0.896 102 L HN 0.510 nan 8.230 nan 0.000 0.433 103 G N -0.676 108.129 108.800 0.008 0.000 2.498 103 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 103 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 103 G C 1.636 176.533 174.900 -0.006 0.000 1.119 103 G CA 0.178 45.299 45.100 0.034 0.000 0.766 103 G HN 0.188 nan 8.290 nan 0.000 0.552 104 R N -0.891 119.535 120.500 -0.123 0.000 2.280 104 R HA 0.209 4.548 4.340 -0.000 0.000 0.195 104 R C 1.339 177.649 176.300 0.018 0.000 0.935 104 R CA 0.167 56.197 56.100 -0.116 0.000 1.033 104 R CB -0.248 29.906 30.300 -0.243 0.000 0.964 104 R HN 0.615 nan 8.270 nan 0.000 0.489 105 Y N -0.173 120.162 120.300 0.058 0.000 2.447 105 Y HA 0.106 4.655 4.550 -0.000 0.000 0.286 105 Y C 1.393 177.329 175.900 0.060 0.000 1.153 105 Y CA -0.308 57.825 58.100 0.055 0.000 1.241 105 Y CB 0.431 38.926 38.460 0.057 0.000 1.284 105 Y HN -0.234 nan 8.280 nan 0.000 0.520 106 V N -1.945 118.117 119.914 0.245 0.000 3.211 106 V HA 0.306 4.426 4.120 -0.000 0.000 0.319 106 V C -0.096 176.074 176.094 0.127 0.000 1.096 106 V CA -0.698 61.701 62.300 0.166 0.000 1.029 106 V CB 1.694 33.607 31.823 0.151 0.000 1.137 106 V HN 0.197 nan 8.190 nan 0.000 0.453 107 D N 0.312 120.778 120.400 0.110 0.000 2.389 107 D HA 0.331 4.971 4.640 -0.000 0.000 0.206 107 D C 0.055 176.415 176.300 0.100 0.000 1.055 107 D CA 0.707 54.766 54.000 0.098 0.000 0.856 107 D CB 1.060 41.913 40.800 0.089 0.000 0.957 107 D HN 0.402 nan 8.370 nan 0.000 0.509 108 L N 0.638 121.918 121.223 0.095 0.000 2.518 108 L HA 0.487 4.827 4.340 -0.000 0.000 0.257 108 L C -1.157 175.745 176.870 0.053 0.000 0.980 108 L CA -0.701 54.191 54.840 0.088 0.000 0.837 108 L CB 3.094 45.200 42.059 0.078 0.000 1.410 108 L HN -0.282 nan 8.230 nan 0.000 0.410 109 I N 0.941 121.532 120.570 0.035 0.000 2.478 109 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 109 I C 0.074 176.088 176.117 -0.172 0.000 1.042 109 I CA -0.426 60.844 61.300 -0.050 0.000 1.067 109 I CB 2.134 40.148 38.000 0.023 0.000 1.233 109 I HN 0.642 nan 8.210 nan 0.000 0.431 110 G N 4.570 113.173 108.800 -0.328 0.000 2.371 110 G HA2 0.608 4.568 3.960 -0.000 0.000 0.326 110 G HA3 0.608 4.568 3.960 -0.000 0.000 0.326 110 G C -1.429 173.147 174.900 -0.540 0.000 1.127 110 G CA -0.526 44.294 45.100 -0.466 0.000 0.885 110 G HN 0.380 nan 8.290 nan 0.000 0.477 111 V N 2.289 121.921 119.914 -0.471 0.000 2.623 111 V HA 0.798 4.917 4.120 -0.000 0.000 0.304 111 V C -0.838 175.085 176.094 -0.285 0.000 1.054 111 V CA -1.120 60.901 62.300 -0.465 0.000 0.882 111 V CB 1.868 33.335 31.823 -0.594 0.000 1.002 111 V HN 0.879 nan 8.190 nan 0.000 0.424 112 R N 5.367 125.718 120.500 -0.248 0.000 2.393 112 R HA 0.873 5.213 4.340 -0.000 0.000 0.315 112 R C -0.898 175.430 176.300 0.047 0.000 0.952 112 R CA 0.357 56.397 56.100 -0.101 0.000 0.842 112 R CB 1.751 31.988 30.300 -0.105 0.000 1.163 112 R HN 1.084 nan 8.270 nan 0.000 0.450 113 A N 5.360 128.198 122.820 0.029 0.000 2.547 113 A HA 0.444 4.764 4.320 -0.000 0.000 0.279 113 A C -1.460 176.212 177.584 0.148 0.000 1.088 113 A CA -0.682 51.354 52.037 -0.002 0.000 0.796 113 A CB 0.343 19.201 19.000 -0.237 0.000 1.308 113 A HN 0.521 nan 8.150 nan 0.000 0.415 114 F N 2.584 122.570 119.950 0.060 0.000 2.444 114 F HA 0.440 4.967 4.527 -0.000 0.000 0.331 114 F C -1.398 174.417 175.800 0.026 0.000 1.167 114 F CA -2.153 55.894 58.000 0.077 0.000 1.262 114 F CB -0.142 38.977 39.000 0.199 0.000 1.196 114 F HN 0.370 nan 8.300 nan 0.000 0.583 115 P HA 0.087 nan 4.420 nan 0.000 0.270 115 P C -0.124 177.202 177.300 0.044 0.000 1.223 115 P CA -0.211 62.867 63.100 -0.037 0.000 0.785 115 P CB 0.901 32.514 31.700 -0.144 0.000 0.923 116 K N 0.277 120.753 120.400 0.126 0.000 2.296 116 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 116 K C 0.113 177.003 176.600 0.483 0.000 1.048 116 K CA 0.571 57.026 56.287 0.281 0.000 0.966 116 K CB -0.479 32.136 32.500 0.192 0.000 0.754 116 K HN 0.344 nan 8.250 nan 0.000 0.466 117 F N -1.716 118.477 119.950 0.405 0.000 2.884 117 F HA -0.274 4.253 4.527 -0.000 0.000 0.294 117 F C 0.981 176.917 175.800 0.227 0.000 0.723 117 F CA 0.101 58.274 58.000 0.288 0.000 1.294 117 F CB -2.083 36.991 39.000 0.123 0.000 1.551 117 F HN -0.191 nan 8.300 nan 0.000 0.363 118 V N -1.733 118.429 119.914 0.413 0.000 2.672 118 V HA 0.106 4.226 4.120 -0.000 0.000 0.242 118 V C 0.499 176.775 176.094 0.304 0.000 1.059 118 V CA 1.688 64.155 62.300 0.278 0.000 1.081 118 V CB 0.281 32.225 31.823 0.202 0.000 0.752 118 V HN 0.321 nan 8.190 nan 0.000 0.472 119 D N -1.739 118.897 120.400 0.393 0.000 2.478 119 D HA 0.101 4.740 4.640 -0.000 0.000 0.240 119 D C 0.206 176.663 176.300 0.261 0.000 1.364 119 D CA -0.620 53.575 54.000 0.324 0.000 0.987 119 D CB 0.619 41.499 40.800 0.134 0.000 1.328 119 D HN 0.217 nan 8.370 nan 0.000 0.584 120 W N 3.385 124.630 121.300 -0.092 0.000 2.350 120 W HA -0.216 4.443 4.660 -0.000 0.000 0.289 120 W C 1.468 177.790 176.519 -0.328 0.000 1.215 120 W CA 1.416 58.357 57.345 -0.674 0.000 1.236 120 W CB 0.091 28.899 29.460 -1.087 0.000 1.130 120 W HN 0.452 nan 8.180 nan 0.000 0.541 121 S N 0.613 116.190 115.700 -0.206 0.000 2.400 121 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 121 S C 1.738 176.158 174.600 -0.300 0.000 1.025 121 S CA 1.707 59.750 58.200 -0.261 0.000 0.993 121 S CB -0.188 62.944 63.200 -0.112 0.000 0.808 121 S HN 0.343 nan 8.310 nan 0.000 0.478 122 K N -0.055 120.210 120.400 -0.226 0.000 2.202 122 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 122 K C 1.691 178.121 176.600 -0.284 0.000 1.051 122 K CA 0.941 57.111 56.287 -0.196 0.000 0.977 122 K CB -0.118 32.331 32.500 -0.085 0.000 0.792 122 K HN 0.286 nan 8.250 nan 0.000 0.469 123 D N 1.341 121.540 120.400 -0.335 0.000 2.144 123 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 123 D C 1.833 177.716 176.300 -0.695 0.000 0.984 123 D CA 1.083 54.847 54.000 -0.393 0.000 0.834 123 D CB -0.079 40.592 40.800 -0.215 0.000 0.955 123 D HN 0.285 nan 8.370 nan 0.000 0.465 124 R N 1.122 120.912 120.500 -1.184 0.000 2.285 124 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 124 R C 1.607 177.566 176.300 -0.569 0.000 1.068 124 R CA 0.970 56.371 56.100 -1.165 0.000 1.004 124 R CB -0.149 29.263 30.300 -1.479 0.000 0.873 124 R HN -0.032 nan 8.270 nan 0.000 0.467 125 E N 1.672 121.614 120.200 -0.430 0.000 2.347 125 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 125 E C -0.187 176.293 176.600 -0.201 0.000 1.008 125 E CA 0.741 56.982 56.400 -0.266 0.000 0.852 125 E CB -0.154 29.422 29.700 -0.207 0.000 0.783 125 E HN 0.330 nan 8.360 nan 0.000 0.505 126 D N 0.118 120.384 120.400 -0.224 0.000 2.699 126 D HA -0.231 4.409 4.640 -0.000 0.000 0.239 126 D C 0.684 176.900 176.300 -0.140 0.000 1.136 126 D CA 1.002 54.907 54.000 -0.157 0.000 0.668 126 D CB -1.337 39.408 40.800 -0.092 0.000 1.060 126 D HN 0.542 nan 8.370 nan 0.000 0.429 127 Q N -0.550 119.144 119.800 -0.178 0.000 2.061 127 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 127 Q C 1.970 177.851 176.000 -0.197 0.000 0.984 127 Q CA 2.059 57.767 55.803 -0.157 0.000 0.846 127 Q CB 0.054 28.691 28.738 -0.169 0.000 0.902 127 Q HN 0.416 nan 8.270 nan 0.000 0.421 128 V N 1.006 120.669 119.914 -0.419 0.000 2.261 128 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 128 V C 2.361 178.480 176.094 0.041 0.000 1.047 128 V CA 1.735 63.712 62.300 -0.538 0.000 1.015 128 V CB -0.726 30.630 31.823 -0.779 0.000 0.642 128 V HN 0.431 nan 8.190 nan 0.000 0.446 129 L N 0.098 121.319 121.223 -0.004 0.000 2.012 129 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 129 L C 2.425 179.351 176.870 0.094 0.000 1.073 129 L CA 2.015 56.898 54.840 0.071 0.000 0.748 129 L CB -0.710 41.348 42.059 -0.002 0.000 0.891 129 L HN 0.216 nan 8.230 nan 0.000 0.431 130 K N -1.110 119.311 120.400 0.034 0.000 2.097 130 K HA -0.101 4.218 4.320 -0.000 0.000 0.206 130 K C 2.070 178.695 176.600 0.042 0.000 1.049 130 K CA 1.476 57.772 56.287 0.015 0.000 0.933 130 K CB -0.174 32.319 32.500 -0.012 0.000 0.717 130 K HN 0.330 nan 8.250 nan 0.000 0.442 131 S N 0.597 116.374 115.700 0.128 0.000 2.383 131 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 131 S C 1.661 176.376 174.600 0.192 0.000 1.026 131 S CA 0.998 59.317 58.200 0.199 0.000 0.981 131 S CB -0.232 63.202 63.200 0.390 0.000 0.818 131 S HN 0.187 nan 8.310 nan 0.000 0.472 132 F N 1.930 121.984 119.950 0.174 0.000 2.134 132 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 132 F C 2.566 178.374 175.800 0.013 0.000 1.097 132 F CA 1.017 59.098 58.000 0.135 0.000 1.264 132 F CB -0.514 38.550 39.000 0.107 0.000 1.001 132 F HN 0.182 nan 8.300 nan 0.000 0.479 133 A N -0.502 122.356 122.820 0.063 0.000 1.972 133 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 133 A C 2.182 179.709 177.584 -0.096 0.000 1.169 133 A CA 1.757 53.642 52.037 -0.254 0.000 0.635 133 A CB -0.654 18.102 19.000 -0.407 0.000 0.810 133 A HN 0.374 nan 8.150 nan 0.000 0.446 134 K N -1.782 118.553 120.400 -0.108 0.000 2.031 134 K HA -0.115 4.204 4.320 -0.000 0.000 0.205 134 K C 1.434 177.850 176.600 -0.307 0.000 1.049 134 K CA 1.500 57.631 56.287 -0.260 0.000 0.939 134 K CB -0.221 31.989 32.500 -0.483 0.000 0.717 134 K HN 0.508 nan 8.250 nan 0.000 0.438 135 Y N 0.291 120.608 120.300 0.030 0.000 2.510 135 Y HA 0.190 4.740 4.550 -0.000 0.000 0.273 135 Y C 1.053 176.979 175.900 0.042 0.000 1.119 135 Y CA -0.059 58.051 58.100 0.016 0.000 1.286 135 Y CB 0.319 38.758 38.460 -0.035 0.000 1.061 135 Y HN -0.081 nan 8.280 nan 0.000 0.542 136 S N 2.704 118.528 115.700 0.207 0.000 2.548 136 S HA 0.106 4.576 4.470 -0.000 0.000 0.277 136 S C -1.392 173.320 174.600 0.188 0.000 1.315 136 S CA -1.244 57.081 58.200 0.209 0.000 1.050 136 S CB 0.768 64.128 63.200 0.266 0.000 0.918 136 S HN 0.119 nan 8.310 nan 0.000 0.497 137 P HA 0.134 nan 4.420 nan 0.000 0.255 137 P C 0.041 177.411 177.300 0.117 0.000 1.248 137 P CA 0.152 63.320 63.100 0.113 0.000 0.807 137 P CB -0.088 31.659 31.700 0.077 0.000 1.150 138 V N -4.492 115.515 119.914 0.155 0.000 2.960 138 V HA 0.693 4.813 4.120 -0.000 0.000 0.315 138 V C -3.130 173.098 176.094 0.223 0.000 1.087 138 V CA -3.431 58.958 62.300 0.147 0.000 0.982 138 V CB 1.293 33.193 31.823 0.128 0.000 1.039 138 V HN -0.328 nan 8.190 nan 0.000 0.437 139 P HA 0.213 nan 4.420 nan 0.000 0.266 139 P C -0.690 176.831 177.300 0.369 0.000 1.195 139 P CA 0.246 63.522 63.100 0.294 0.000 0.768 139 P CB 0.598 32.407 31.700 0.182 0.000 0.838 140 V N 5.190 125.443 119.914 0.566 0.000 2.513 140 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 140 V C 0.340 176.564 176.094 0.218 0.000 1.035 140 V CA -0.439 61.992 62.300 0.219 0.000 0.889 140 V CB 1.486 33.308 31.823 -0.001 0.000 0.988 140 V HN 0.363 nan 8.190 nan 0.000 0.440 141 I N 3.540 124.170 120.570 0.101 0.000 2.436 141 I HA 0.369 4.538 4.170 -0.000 0.000 0.289 141 I C -0.157 176.000 176.117 0.066 0.000 1.010 141 I CA -0.643 60.758 61.300 0.169 0.000 1.098 141 I CB 1.880 39.967 38.000 0.145 0.000 1.266 141 I HN 0.520 nan 8.210 nan 0.000 0.434 142 N N 7.166 125.957 118.700 0.151 0.000 2.405 142 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 142 N C 0.029 175.627 175.510 0.148 0.000 1.152 142 N CA 0.301 53.402 53.050 0.084 0.000 0.948 142 N CB 0.823 39.349 38.487 0.064 0.000 1.111 142 N HN 0.612 nan 8.380 nan 0.000 0.485 143 M N 1.910 121.527 119.600 0.029 0.000 2.475 143 M HA 0.181 4.661 4.480 -0.000 0.000 0.261 143 M C -0.432 175.877 176.300 0.016 0.000 1.177 143 M CA 0.047 55.402 55.300 0.092 0.000 0.979 143 M CB -0.239 32.286 32.600 -0.124 0.000 1.482 143 M HN 0.603 nan 8.290 nan 0.000 0.484 144 E N 0.476 120.651 120.200 -0.040 0.000 7.507 144 E HA -0.116 4.234 4.350 -0.000 0.000 0.232 144 E C -0.529 176.126 176.600 0.090 0.000 0.856 144 E CA 0.298 56.618 56.400 -0.133 0.000 1.642 144 E CB -0.197 29.237 29.700 -0.444 0.000 0.898 144 E HN 0.468 nan 8.360 nan 0.000 0.262 145 T N 1.048 115.646 114.554 0.072 0.000 2.977 145 T HA 0.367 4.717 4.350 -0.000 0.000 0.152 145 T C 1.586 176.327 174.700 0.068 0.000 0.867 145 T CA 0.288 62.449 62.100 0.101 0.000 0.917 145 T CB -0.285 68.596 68.868 0.022 0.000 2.051 145 T HN 0.588 nan 8.240 nan 0.000 0.350 146 I N 1.194 121.785 120.570 0.035 0.000 4.018 146 I HA 0.433 4.603 4.170 -0.000 0.000 0.337 146 I C 0.311 176.415 176.117 -0.023 0.000 1.327 146 I CA -0.372 60.956 61.300 0.047 0.000 1.100 146 I CB 0.118 38.156 38.000 0.063 0.000 1.025 146 I HN 0.584 nan 8.210 nan 0.000 0.396 147 T N -2.386 112.168 114.554 0.000 0.000 2.864 147 T HA 0.429 4.779 4.350 -0.000 0.000 0.299 147 T C -0.916 173.840 174.700 0.093 0.000 1.166 147 T CA -0.504 61.593 62.100 -0.004 0.000 1.007 147 T CB 2.202 71.112 68.868 0.069 0.000 1.219 147 T HN 0.177 nan 8.240 nan 0.000 0.506 148 H N 1.746 120.824 119.070 0.014 0.000 2.429 148 H HA 0.383 4.939 4.556 -0.000 0.000 0.231 148 H C -2.247 173.127 175.328 0.076 0.000 1.416 148 H CA -2.360 53.728 56.048 0.066 0.000 1.443 148 H CB 1.212 31.009 29.762 0.059 0.000 1.591 148 H HN 0.380 nan 8.280 nan 0.000 0.507 149 P HA -0.154 nan 4.420 nan 0.000 0.218 149 P C 1.267 178.745 177.300 0.296 0.000 1.148 149 P CA 0.870 64.049 63.100 0.132 0.000 0.822 149 P CB 0.313 31.900 31.700 -0.188 0.000 0.784 150 C N -0.770 118.763 119.300 0.388 0.000 2.440 150 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 150 C C 3.007 178.004 174.990 0.012 0.000 1.295 150 C CA 0.988 60.150 59.018 0.241 0.000 1.738 150 C CB -1.824 26.083 27.740 0.277 0.000 1.987 150 C HN 0.233 nan 8.230 nan 0.000 0.492 151 Q N 1.287 120.975 119.800 -0.186 0.000 2.119 151 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 151 Q C 1.968 177.913 176.000 -0.092 0.000 0.972 151 Q CA 1.630 57.246 55.803 -0.312 0.000 0.847 151 Q CB -0.260 28.060 28.738 -0.696 0.000 0.903 151 Q HN 0.645 nan 8.270 nan 0.000 0.433 152 E N -0.196 119.987 120.200 -0.028 0.000 2.058 152 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 152 E C 1.948 178.576 176.600 0.046 0.000 0.997 152 E CA 1.459 57.872 56.400 0.021 0.000 0.801 152 E CB -0.232 29.489 29.700 0.035 0.000 0.746 152 E HN 0.384 nan 8.360 nan 0.000 0.450 153 L N 0.388 121.638 121.223 0.045 0.000 2.156 153 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 153 L C 2.587 179.462 176.870 0.007 0.000 1.095 153 L CA 0.732 55.585 54.840 0.021 0.000 0.770 153 L CB -0.477 41.584 42.059 0.003 0.000 0.914 153 L HN 0.140 nan 8.230 nan 0.000 0.439 154 A N -0.407 122.414 122.820 0.003 0.000 1.898 154 A HA -0.272 4.047 4.320 -0.000 0.000 0.216 154 A C 2.122 179.725 177.584 0.033 0.000 1.181 154 A CA 1.773 53.813 52.037 0.005 0.000 0.620 154 A CB -0.715 18.273 19.000 -0.021 0.000 0.819 154 A HN 0.476 nan 8.150 nan 0.000 0.442 155 H N 0.153 119.176 119.070 -0.079 0.000 2.321 155 H HA 0.049 4.605 4.556 -0.000 0.000 0.300 155 H C 2.193 177.477 175.328 -0.074 0.000 1.087 155 H CA 1.988 57.966 56.048 -0.117 0.000 1.319 155 H CB -0.383 29.235 29.762 -0.241 0.000 1.379 155 H HN 0.359 nan 8.280 nan 0.000 0.501 156 A N 0.631 123.392 122.820 -0.097 0.000 1.883 156 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 156 A C 2.439 179.979 177.584 -0.074 0.000 1.186 156 A CA 1.709 53.674 52.037 -0.120 0.000 0.624 156 A CB -1.050 17.924 19.000 -0.042 0.000 0.822 156 A HN 0.474 nan 8.150 nan 0.000 0.444 157 L N -0.163 121.039 121.223 -0.034 0.000 2.017 157 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 157 L C 2.696 179.560 176.870 -0.009 0.000 1.073 157 L CA 2.285 57.120 54.840 -0.008 0.000 0.745 157 L CB -0.954 41.113 42.059 0.014 0.000 0.894 157 L HN 0.358 nan 8.230 nan 0.000 0.432 158 A N -0.615 122.188 122.820 -0.027 0.000 1.940 158 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 158 A C 2.266 179.830 177.584 -0.033 0.000 1.176 158 A CA 2.068 54.089 52.037 -0.026 0.000 0.631 158 A CB -0.869 18.111 19.000 -0.033 0.000 0.814 158 A HN 0.530 nan 8.150 nan 0.000 0.446 159 L N -1.101 120.079 121.223 -0.072 0.000 2.056 159 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 159 L C 2.871 179.856 176.870 0.192 0.000 1.078 159 L CA 1.509 56.374 54.840 0.043 0.000 0.749 159 L CB -0.703 41.366 42.059 0.017 0.000 0.901 159 L HN 0.481 nan 8.230 nan 0.000 0.433 160 Q N 0.013 119.880 119.800 0.111 0.000 2.124 160 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 160 Q C 2.043 178.098 176.000 0.093 0.000 0.977 160 Q CA 1.460 57.334 55.803 0.119 0.000 0.850 160 Q CB -0.089 28.681 28.738 0.054 0.000 0.901 160 Q HN 0.563 nan 8.270 nan 0.000 0.429 161 E N -0.219 120.012 120.200 0.053 0.000 2.106 161 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 161 E C 1.846 178.451 176.600 0.007 0.000 0.984 161 E CA 1.008 57.423 56.400 0.025 0.000 0.806 161 E CB -0.100 29.610 29.700 0.017 0.000 0.750 161 E HN 0.401 nan 8.360 nan 0.000 0.458 162 H N 0.074 119.074 119.070 -0.116 0.000 2.293 162 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 162 H C 1.370 176.522 175.328 -0.294 0.000 1.082 162 H CA 1.669 57.558 56.048 -0.265 0.000 1.308 162 H CB -0.212 29.270 29.762 -0.467 0.000 1.375 162 H HN 0.083 nan 8.280 nan 0.000 0.495 163 F N -0.272 119.627 119.950 -0.086 0.000 2.811 163 F HA 0.184 4.711 4.527 -0.000 0.000 0.301 163 F C 1.890 177.635 175.800 -0.093 0.000 1.151 163 F CA 0.466 58.389 58.000 -0.129 0.000 1.412 163 F CB 0.207 39.201 39.000 -0.010 0.000 1.113 163 F HN 0.436 nan 8.300 nan 0.000 0.579 164 G N 1.333 110.166 108.800 0.054 0.000 2.221 164 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 164 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 164 G C 0.148 175.076 174.900 0.048 0.000 1.041 164 G CA 0.631 45.748 45.100 0.029 0.000 0.807 164 G HN 0.501 nan 8.290 nan 0.000 0.502 165 T N -1.467 113.132 114.554 0.075 0.000 2.886 165 T HA 0.658 5.008 4.350 -0.000 0.000 0.330 165 T C -1.880 172.849 174.700 0.048 0.000 1.488 165 T CA -0.216 61.913 62.100 0.049 0.000 1.054 165 T CB 2.095 70.986 68.868 0.039 0.000 1.348 165 T HN -0.087 nan 8.240 nan 0.000 0.489 166 P HA 0.165 nan 4.420 nan 0.000 0.235 166 P C -0.017 177.287 177.300 0.007 0.000 1.177 166 P CA 0.383 63.494 63.100 0.017 0.000 0.785 166 P CB 0.110 31.814 31.700 0.008 0.000 0.885 167 D N 0.595 120.995 120.400 -0.000 0.000 2.380 167 D HA 0.142 4.782 4.640 -0.000 0.000 0.230 167 D C 0.828 177.102 176.300 -0.042 0.000 1.154 167 D CA -0.247 53.742 54.000 -0.018 0.000 0.859 167 D CB 0.120 40.909 40.800 -0.018 0.000 1.045 167 D HN -0.036 nan 8.370 nan 0.000 0.495 168 L N 3.021 124.212 121.223 -0.054 0.000 2.628 168 L HA 0.262 4.602 4.340 -0.000 0.000 0.229 168 L C 1.170 177.972 176.870 -0.113 0.000 1.137 168 L CA -0.311 54.464 54.840 -0.108 0.000 0.909 168 L CB -0.086 41.928 42.059 -0.075 0.000 1.137 168 L HN 0.126 nan 8.230 nan 0.000 0.470 169 R N 0.467 120.921 120.500 -0.076 0.000 2.640 169 R HA 0.186 4.526 4.340 -0.000 0.000 0.270 169 R C 1.311 177.567 176.300 -0.074 0.000 1.024 169 R CA 0.979 57.042 56.100 -0.061 0.000 1.085 169 R CB 0.149 30.424 30.300 -0.040 0.000 0.963 169 R HN 0.303 nan 8.270 nan 0.000 0.426 170 G N 1.473 110.239 108.800 -0.056 0.000 2.268 170 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.240 170 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.240 170 G C -0.214 174.646 174.900 -0.067 0.000 1.010 170 G CA -0.006 45.062 45.100 -0.053 0.000 0.618 170 G HN 0.423 nan 8.290 nan 0.000 0.516 171 K N 1.495 121.826 120.400 -0.114 0.000 2.382 171 K HA 0.475 4.795 4.320 -0.000 0.000 0.275 171 K C 0.469 177.064 176.600 -0.009 0.000 1.009 171 K CA 0.053 56.261 56.287 -0.133 0.000 0.970 171 K CB 0.537 32.863 32.500 -0.289 0.000 0.934 171 K HN 0.080 nan 8.250 nan 0.000 0.479 172 K N 3.093 123.509 120.400 0.026 0.000 2.285 172 K HA 0.098 4.418 4.320 -0.000 0.000 0.286 172 K C -0.845 175.832 176.600 0.128 0.000 1.072 172 K CA -0.267 56.065 56.287 0.075 0.000 0.913 172 K CB 0.436 32.971 32.500 0.058 0.000 1.067 172 K HN 0.550 nan 8.250 nan 0.000 0.479 173 Y N 2.265 122.582 120.300 0.028 0.000 2.328 173 Y HA 0.275 4.825 4.550 -0.000 0.000 0.337 173 Y C -0.675 175.255 175.900 0.050 0.000 0.966 173 Y CA -0.837 57.294 58.100 0.051 0.000 1.136 173 Y CB 1.191 39.681 38.460 0.051 0.000 1.170 173 Y HN 0.183 nan 8.280 nan 0.000 0.470 174 V N 8.109 127.890 119.914 -0.222 0.000 2.334 174 V HA 0.235 4.355 4.120 -0.000 0.000 0.281 174 V C -0.861 175.158 176.094 -0.126 0.000 1.016 174 V CA -0.799 61.431 62.300 -0.116 0.000 0.832 174 V CB 1.229 32.906 31.823 -0.245 0.000 0.999 174 V HN 0.610 nan 8.190 nan 0.000 0.439 175 L N 5.540 126.865 121.223 0.170 0.000 2.270 175 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 175 L C 0.160 177.209 176.870 0.299 0.000 1.059 175 L CA 0.674 55.691 54.840 0.296 0.000 0.839 175 L CB 1.166 43.485 42.059 0.434 0.000 1.221 175 L HN 0.706 nan 8.230 nan 0.000 0.431 176 T N 4.388 119.102 114.554 0.267 0.000 2.824 176 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 176 T C -0.797 174.157 174.700 0.423 0.000 0.995 176 T CA -0.447 61.864 62.100 0.352 0.000 1.009 176 T CB 0.319 69.348 68.868 0.268 0.000 0.955 176 T HN 0.597 nan 8.240 nan 0.000 0.452 177 W N 4.992 126.406 121.300 0.189 0.000 2.150 177 W HA 0.489 5.149 4.660 -0.000 0.000 0.341 177 W C 0.045 176.538 176.519 -0.043 0.000 1.276 177 W CA 0.056 57.258 57.345 -0.238 0.000 1.238 177 W CB 0.559 29.508 29.460 -0.852 0.000 1.128 177 W HN 0.815 nan 8.180 nan 0.000 0.581 178 T N 2.510 116.453 114.554 -1.019 0.000 2.883 178 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 178 T C -1.130 172.643 174.700 -1.546 0.000 1.117 178 T CA -0.818 60.792 62.100 -0.817 0.000 1.006 178 T CB 1.380 70.081 68.868 -0.278 0.000 1.191 178 T HN 0.469 nan 8.240 nan 0.000 0.508 179 Y N 1.242 120.987 120.300 -0.925 0.000 2.314 179 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 179 Y C 0.210 175.914 175.900 -0.326 0.000 1.266 179 Y CA 0.100 57.812 58.100 -0.646 0.000 1.391 179 Y CB 0.583 38.916 38.460 -0.211 0.000 1.306 179 Y HN 0.954 nan 8.280 nan 0.000 0.558 180 H N 5.576 123.805 119.070 -1.401 0.000 3.153 180 H HA 0.169 4.725 4.556 -0.000 0.000 0.323 180 H C -2.493 172.174 175.328 -1.102 0.000 1.096 180 H CA -1.366 54.098 56.048 -0.973 0.000 1.385 180 H CB 2.472 31.902 29.762 -0.552 0.000 2.027 180 H HN 0.444 nan 8.280 nan 0.000 0.499 181 P HA -0.091 nan 4.420 nan 0.000 0.227 181 P C -0.366 176.867 177.300 -0.111 0.000 1.145 181 P CA 1.021 63.930 63.100 -0.319 0.000 0.769 181 P CB 0.603 32.165 31.700 -0.230 0.000 0.769 182 K N -0.539 119.888 120.400 0.045 0.000 2.536 182 K HA 0.398 4.718 4.320 -0.000 0.000 0.269 182 K C -2.963 173.417 176.600 -0.367 0.000 0.965 182 K CA -2.407 53.785 56.287 -0.159 0.000 0.860 182 K CB 2.644 35.032 32.500 -0.187 0.000 1.423 182 K HN -0.208 nan 8.250 nan 0.000 0.438 183 P HA 0.199 nan 4.420 nan 0.000 0.281 183 P C -0.843 176.045 177.300 -0.687 0.000 1.252 183 P CA -0.112 62.558 63.100 -0.717 0.000 0.778 183 P CB 0.738 31.525 31.700 -1.522 0.000 0.895 184 L N 2.252 123.262 121.223 -0.355 0.000 2.298 184 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 184 L C 0.977 177.978 176.870 0.219 0.000 1.010 184 L CA -1.224 53.498 54.840 -0.197 0.000 0.812 184 L CB 0.791 42.683 42.059 -0.278 0.000 1.331 184 L HN 0.315 nan 8.230 nan 0.000 0.450 185 N N 0.050 118.917 118.700 0.278 0.000 2.492 185 N HA -0.015 4.725 4.740 -0.000 0.000 0.262 185 N C 0.707 176.264 175.510 0.079 0.000 1.202 185 N CA 0.254 53.433 53.050 0.214 0.000 0.926 185 N CB 1.133 39.632 38.487 0.021 0.000 1.078 185 N HN 0.664 nan 8.380 nan 0.000 0.454 186 T N 0.518 115.060 114.554 -0.020 0.000 3.113 186 T HA 0.147 4.497 4.350 -0.000 0.000 0.256 186 T C 1.714 176.267 174.700 -0.245 0.000 1.131 186 T CA 0.403 62.376 62.100 -0.212 0.000 1.074 186 T CB -0.231 68.372 68.868 -0.441 0.000 0.944 186 T HN 0.474 nan 8.240 nan 0.000 0.516 187 A N 1.982 124.716 122.820 -0.143 0.000 1.882 187 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 187 A C 2.517 180.028 177.584 -0.122 0.000 1.253 187 A CA 2.417 54.373 52.037 -0.135 0.000 0.664 187 A CB -1.453 17.498 19.000 -0.082 0.000 0.838 187 A HN 0.433 nan 8.150 nan 0.000 0.460 188 V N -0.498 119.378 119.914 -0.063 0.000 2.407 188 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 188 V C 3.000 179.059 176.094 -0.057 0.000 1.055 188 V CA 2.054 64.344 62.300 -0.016 0.000 1.049 188 V CB -1.249 30.549 31.823 -0.041 0.000 0.662 188 V HN 0.705 nan 8.190 nan 0.000 0.455 189 A N 0.415 123.138 122.820 -0.162 0.000 1.898 189 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 189 A C 2.077 179.494 177.584 -0.277 0.000 1.181 189 A CA 1.774 53.665 52.037 -0.244 0.000 0.620 189 A CB -0.605 18.000 19.000 -0.659 0.000 0.819 189 A HN 0.582 nan 8.150 nan 0.000 0.442 190 N N 0.442 118.901 118.700 -0.402 0.000 2.104 190 N HA -0.108 4.631 4.740 -0.000 0.000 0.190 190 N C 1.935 177.273 175.510 -0.288 0.000 1.024 190 N CA 1.669 54.391 53.050 -0.548 0.000 0.853 190 N CB -0.555 37.248 38.487 -1.140 0.000 1.008 190 N HN 0.410 nan 8.380 nan 0.000 0.424 191 S N 0.530 116.126 115.700 -0.173 0.000 2.383 191 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 191 S C 2.050 176.640 174.600 -0.016 0.000 1.026 191 S CA 0.922 59.100 58.200 -0.036 0.000 0.981 191 S CB -0.187 63.020 63.200 0.012 0.000 0.818 191 S HN 0.498 nan 8.310 nan 0.000 0.472 192 A N 1.152 123.968 122.820 -0.008 0.000 1.902 192 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 192 A C 2.092 179.654 177.584 -0.037 0.000 1.181 192 A CA 1.291 53.327 52.037 -0.002 0.000 0.623 192 A CB -0.720 18.411 19.000 0.217 0.000 0.818 192 A HN 0.430 nan 8.150 nan 0.000 0.443 193 L N -0.290 120.934 121.223 0.002 0.000 2.046 193 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 193 L C 2.522 179.402 176.870 0.017 0.000 1.077 193 L CA 2.661 57.506 54.840 0.008 0.000 0.747 193 L CB -0.833 41.243 42.059 0.029 0.000 0.896 193 L HN 0.384 nan 8.230 nan 0.000 0.432 194 T N -0.474 114.123 114.554 0.070 0.000 2.674 194 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 194 T C 1.818 176.542 174.700 0.039 0.000 1.039 194 T CA 1.894 64.081 62.100 0.145 0.000 1.150 194 T CB -0.299 68.730 68.868 0.269 0.000 0.864 194 T HN 0.263 nan 8.240 nan 0.000 0.427 195 I N 1.300 121.863 120.570 -0.012 0.000 2.353 195 I HA 0.084 4.254 4.170 -0.000 0.000 0.248 195 I C 2.474 178.514 176.117 -0.127 0.000 1.119 195 I CA 0.661 61.933 61.300 -0.047 0.000 1.417 195 I CB -0.691 37.295 38.000 -0.022 0.000 1.078 195 I HN 0.175 nan 8.210 nan 0.000 0.421 196 A N -0.467 122.196 122.820 -0.262 0.000 1.933 196 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 196 A C 2.388 179.821 177.584 -0.252 0.000 1.175 196 A CA 2.512 54.266 52.037 -0.472 0.000 0.628 196 A CB -1.474 16.850 19.000 -1.127 0.000 0.814 196 A HN 0.556 nan 8.150 nan 0.000 0.444 197 T N -2.970 111.498 114.554 -0.144 0.000 2.942 197 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 197 T C 1.926 176.602 174.700 -0.040 0.000 1.062 197 T CA 1.231 63.295 62.100 -0.061 0.000 1.139 197 T CB -0.215 68.651 68.868 -0.002 0.000 0.883 197 T HN 0.308 nan 8.240 nan 0.000 0.468 198 R N 0.565 121.043 120.500 -0.037 0.000 2.148 198 R HA 0.205 4.545 4.340 -0.000 0.000 0.227 198 R C 2.052 178.333 176.300 -0.033 0.000 1.103 198 R CA 0.988 57.073 56.100 -0.026 0.000 0.983 198 R CB -0.633 29.654 30.300 -0.022 0.000 0.874 198 R HN 0.321 nan 8.270 nan 0.000 0.451 199 M N -0.876 118.691 119.600 -0.055 0.000 2.618 199 M HA 0.254 4.734 4.480 -0.000 0.000 0.240 199 M C 0.790 177.061 176.300 -0.049 0.000 1.123 199 M CA 0.972 56.240 55.300 -0.052 0.000 1.060 199 M CB -0.208 32.349 32.600 -0.072 0.000 1.535 199 M HN 0.399 nan 8.290 nan 0.000 0.507 200 G N 1.557 110.329 108.800 -0.046 0.000 2.160 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 200 G C 0.171 175.049 174.900 -0.037 0.000 1.022 200 G CA 0.149 45.228 45.100 -0.034 0.000 0.741 200 G HN 0.412 nan 8.290 nan 0.000 0.508 201 M N -0.059 119.511 119.600 -0.050 0.000 2.267 201 M HA 0.337 4.817 4.480 -0.000 0.000 0.303 201 M C -0.217 176.086 176.300 0.005 0.000 1.164 201 M CA -0.475 54.809 55.300 -0.026 0.000 1.060 201 M CB 0.451 33.041 32.600 -0.018 0.000 1.455 201 M HN -0.067 nan 8.290 nan 0.000 0.483 202 D N 1.887 122.309 120.400 0.037 0.000 2.422 202 D HA 0.267 4.907 4.640 -0.000 0.000 0.227 202 D C -0.849 175.512 176.300 0.101 0.000 1.190 202 D CA 0.036 54.067 54.000 0.053 0.000 0.905 202 D CB 0.422 41.249 40.800 0.045 0.000 1.034 202 D HN 0.120 nan 8.370 nan 0.000 0.507 203 V N 2.517 122.487 119.914 0.095 0.000 2.465 203 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 203 V C 0.734 176.911 176.094 0.137 0.000 1.045 203 V CA -0.188 62.202 62.300 0.151 0.000 0.938 203 V CB 1.754 33.630 31.823 0.089 0.000 0.986 203 V HN 0.382 nan 8.190 nan 0.000 0.467 204 T N 5.864 120.519 114.554 0.169 0.000 2.809 204 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 204 T C -0.631 174.165 174.700 0.159 0.000 0.992 204 T CA -0.281 61.894 62.100 0.125 0.000 0.957 204 T CB 1.179 70.101 68.868 0.090 0.000 0.942 204 T HN 0.449 nan 8.240 nan 0.000 0.439 205 L N 5.683 126.994 121.223 0.148 0.000 2.282 205 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 205 L C -0.636 176.352 176.870 0.197 0.000 1.075 205 L CA -0.297 54.663 54.840 0.199 0.000 0.839 205 L CB -0.047 42.120 42.059 0.180 0.000 1.219 205 L HN 0.598 nan 8.230 nan 0.000 0.434 206 L N 6.427 127.801 121.223 0.251 0.000 2.265 206 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 206 L C -0.755 176.360 176.870 0.408 0.000 1.058 206 L CA -0.410 54.598 54.840 0.280 0.000 0.809 206 L CB 0.471 42.688 42.059 0.263 0.000 1.179 206 L HN 0.952 nan 8.230 nan 0.000 0.429 207 C N 2.843 122.355 119.300 0.353 0.000 3.239 207 C HA 0.526 4.986 4.460 -0.000 0.000 0.317 207 C C -1.530 173.432 174.990 -0.047 0.000 1.310 207 C CA -1.376 57.707 59.018 0.107 0.000 1.371 207 C CB 1.544 29.377 27.740 0.154 0.000 1.714 207 C HN 0.596 nan 8.230 nan 0.000 0.473 208 P HA -0.089 nan 4.420 nan 0.000 0.213 208 P C 0.538 177.472 177.300 -0.609 0.000 1.176 208 P CA 3.088 65.495 63.100 -1.156 0.000 0.919 208 P CB -0.130 29.986 31.700 -2.640 0.000 0.791 209 T N -7.327 106.864 114.554 -0.606 0.000 2.887 209 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 209 T C -2.483 172.064 174.700 -0.254 0.000 1.087 209 T CA -2.106 59.686 62.100 -0.514 0.000 1.009 209 T CB 1.525 70.229 68.868 -0.273 0.000 1.203 209 T HN -0.256 nan 8.240 nan 0.000 0.518 210 P HA -0.005 nan 4.420 nan 0.000 0.221 210 P C 0.679 178.039 177.300 0.100 0.000 1.145 210 P CA 0.833 63.979 63.100 0.077 0.000 0.795 210 P CB -0.041 31.693 31.700 0.057 0.000 0.775 211 D N -2.320 118.112 120.400 0.054 0.000 2.310 211 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 211 D C 0.824 177.074 176.300 -0.083 0.000 0.965 211 D CA 1.035 55.045 54.000 0.015 0.000 0.879 211 D CB -0.457 40.355 40.800 0.019 0.000 0.921 211 D HN 0.307 nan 8.370 nan 0.000 0.510 212 Y N 0.149 120.438 120.300 -0.017 0.000 2.493 212 Y HA 0.267 4.817 4.550 -0.000 0.000 0.275 212 Y C 0.826 176.947 175.900 0.368 0.000 1.183 212 Y CA -0.397 57.757 58.100 0.091 0.000 1.258 212 Y CB -0.078 38.163 38.460 -0.365 0.000 1.108 212 Y HN -0.151 nan 8.280 nan 0.000 0.521 213 I N 1.242 122.001 120.570 0.316 0.000 2.634 213 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 213 I C 0.266 176.475 176.117 0.153 0.000 1.124 213 I CA -0.152 61.299 61.300 0.252 0.000 1.417 213 I CB 0.666 38.771 38.000 0.174 0.000 1.396 213 I HN -0.020 nan 8.210 nan 0.000 0.571 214 L N 4.030 125.289 121.223 0.060 0.000 2.476 214 L HA 0.080 4.419 4.340 -0.000 0.000 0.264 214 L C 0.871 177.748 176.870 0.012 0.000 1.224 214 L CA -0.201 54.601 54.840 -0.062 0.000 0.821 214 L CB 0.005 41.983 42.059 -0.134 0.000 1.101 214 L HN 0.614 nan 8.230 nan 0.000 0.488 215 D N 0.854 121.284 120.400 0.051 0.000 2.478 215 D HA -0.099 4.541 4.640 -0.000 0.000 0.234 215 D C 0.922 177.212 176.300 -0.016 0.000 1.154 215 D CA 0.317 54.373 54.000 0.093 0.000 0.874 215 D CB 0.883 41.855 40.800 0.286 0.000 1.198 215 D HN 0.544 nan 8.370 nan 0.000 0.455 216 E N 2.598 122.763 120.200 -0.059 0.000 2.130 216 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 216 E C 2.017 178.473 176.600 -0.240 0.000 0.998 216 E CA 0.765 57.102 56.400 -0.104 0.000 0.806 216 E CB 0.071 29.723 29.700 -0.080 0.000 0.738 216 E HN 0.471 nan 8.360 nan 0.000 0.459 217 R N 0.477 120.711 120.500 -0.443 0.000 2.096 217 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 217 R C 1.888 177.533 176.300 -1.092 0.000 1.139 217 R CA 1.883 57.486 56.100 -0.829 0.000 0.952 217 R CB -0.284 29.297 30.300 -1.198 0.000 0.854 217 R HN 0.291 nan 8.270 nan 0.000 0.436 218 Y N -0.627 119.354 120.300 -0.532 0.000 2.337 218 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 218 Y C 2.435 178.261 175.900 -0.122 0.000 1.123 218 Y CA 0.242 58.098 58.100 -0.406 0.000 1.201 218 Y CB -0.018 38.264 38.460 -0.298 0.000 1.011 218 Y HN 0.014 nan 8.280 nan 0.000 0.545 219 M N -0.048 119.549 119.600 -0.005 0.000 2.175 219 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 219 M C 1.137 177.466 176.300 0.049 0.000 1.063 219 M CA 1.377 56.700 55.300 0.039 0.000 1.119 219 M CB -0.783 31.831 32.600 0.023 0.000 1.377 219 M HN 0.258 nan 8.290 nan 0.000 0.415 220 D N -0.977 119.425 120.400 0.004 0.000 2.149 220 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 220 D C 1.941 178.363 176.300 0.203 0.000 0.972 220 D CA 0.805 54.843 54.000 0.064 0.000 0.835 220 D CB -0.178 40.635 40.800 0.021 0.000 0.966 220 D HN 0.335 nan 8.370 nan 0.000 0.476 221 W N 1.830 123.127 121.300 -0.004 0.000 2.358 221 W HA 0.005 4.665 4.660 -0.000 0.000 0.303 221 W C 2.551 179.084 176.519 0.024 0.000 1.208 221 W CA 0.736 58.090 57.345 0.015 0.000 1.274 221 W CB -1.199 28.291 29.460 0.051 0.000 1.138 221 W HN -0.048 nan 8.180 nan 0.000 0.515 222 A N 0.246 123.231 122.820 0.276 0.000 1.902 222 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 222 A C 2.218 179.866 177.584 0.106 0.000 1.181 222 A CA 2.782 54.914 52.037 0.159 0.000 0.623 222 A CB -1.189 17.886 19.000 0.126 0.000 0.818 222 A HN 0.136 nan 8.150 nan 0.000 0.443 223 A N -0.653 122.228 122.820 0.101 0.000 1.902 223 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 223 A C 2.121 179.743 177.584 0.064 0.000 1.181 223 A CA 1.672 53.752 52.037 0.071 0.000 0.623 223 A CB -0.574 18.464 19.000 0.063 0.000 0.818 223 A HN 0.667 nan 8.150 nan 0.000 0.443 224 Q N -0.522 119.327 119.800 0.080 0.000 2.167 224 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 224 Q C 1.722 177.744 176.000 0.037 0.000 0.970 224 Q CA 1.224 57.060 55.803 0.056 0.000 0.855 224 Q CB -0.201 28.575 28.738 0.063 0.000 0.911 224 Q HN 0.610 nan 8.270 nan 0.000 0.438 225 N N 0.212 118.940 118.700 0.047 0.000 2.142 225 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 225 N C 1.875 177.395 175.510 0.016 0.000 1.023 225 N CA 0.888 53.952 53.050 0.024 0.000 0.852 225 N CB -0.350 38.156 38.487 0.032 0.000 0.998 225 N HN 0.020 nan 8.380 nan 0.000 0.424 226 V N 1.648 121.577 119.914 0.025 0.000 2.332 226 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 226 V C 2.354 178.456 176.094 0.014 0.000 1.055 226 V CA 1.848 64.158 62.300 0.018 0.000 1.038 226 V CB -0.954 30.885 31.823 0.026 0.000 0.651 226 V HN 0.309 nan 8.190 nan 0.000 0.450 227 A N -0.655 122.176 122.820 0.018 0.000 1.972 227 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 227 A C 2.151 179.740 177.584 0.008 0.000 1.169 227 A CA 1.910 53.955 52.037 0.014 0.000 0.635 227 A CB -0.343 18.668 19.000 0.017 0.000 0.810 227 A HN 0.668 nan 8.150 nan 0.000 0.446 228 E N -0.803 119.400 120.200 0.005 0.000 2.190 228 E HA 0.005 4.354 4.350 -0.000 0.000 0.191 228 E C 1.958 178.556 176.600 -0.003 0.000 0.978 228 E CA 0.868 57.268 56.400 -0.000 0.000 0.839 228 E CB 0.097 29.795 29.700 -0.004 0.000 0.787 228 E HN 0.529 nan 8.360 nan 0.000 0.473 229 S N -0.777 114.922 115.700 -0.003 0.000 2.458 229 S HA 0.099 4.569 4.470 -0.000 0.000 0.223 229 S C 1.460 176.056 174.600 -0.007 0.000 1.019 229 S CA 0.656 58.852 58.200 -0.007 0.000 0.937 229 S CB 0.739 63.932 63.200 -0.012 0.000 0.788 229 S HN 0.481 nan 8.310 nan 0.000 0.511 230 G N 0.970 109.768 108.800 -0.003 0.000 2.159 230 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.227 230 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.227 230 G C 0.411 175.310 174.900 -0.002 0.000 0.986 230 G CA -0.022 45.077 45.100 -0.002 0.000 0.651 230 G HN 0.766 nan 8.290 nan 0.000 0.523 231 G N -0.192 108.607 108.800 -0.002 0.000 2.666 231 G HA2 0.806 4.766 3.960 -0.000 0.000 0.207 231 G HA3 0.806 4.766 3.960 -0.000 0.000 0.207 231 G C 0.366 175.273 174.900 0.011 0.000 1.481 231 G CA 0.932 46.032 45.100 -0.000 0.000 1.071 231 G HN 1.909 nan 8.290 nan 0.000 0.572 232 S N -2.050 113.660 115.700 0.018 0.000 2.552 232 S HA 0.568 5.038 4.470 -0.000 0.000 0.272 232 S C -1.614 173.008 174.600 0.038 0.000 1.150 232 S CA -0.711 57.506 58.200 0.027 0.000 0.849 232 S CB 1.805 65.022 63.200 0.029 0.000 1.113 232 S HN 0.989 nan 8.310 nan 0.000 0.458 233 L N 1.353 122.602 121.223 0.042 0.000 2.362 233 L HA 0.797 5.137 4.340 -0.000 0.000 0.271 233 L C -0.790 176.112 176.870 0.053 0.000 1.002 233 L CA -0.047 54.824 54.840 0.053 0.000 0.818 233 L CB 1.841 43.932 42.059 0.054 0.000 1.298 233 L HN 1.020 nan 8.230 nan 0.000 0.420 234 Q N 3.131 122.967 119.800 0.060 0.000 2.353 234 Q HA 0.597 4.937 4.340 -0.000 0.000 0.275 234 Q C -2.154 173.874 176.000 0.046 0.000 1.029 234 Q CA -0.722 55.110 55.803 0.049 0.000 0.848 234 Q CB 2.519 31.285 28.738 0.046 0.000 1.390 234 Q HN 0.538 nan 8.270 nan 0.000 0.401 235 V N 2.168 122.092 119.914 0.018 0.000 2.435 235 V HA 0.674 4.794 4.120 -0.000 0.000 0.290 235 V C -0.394 175.621 176.094 -0.132 0.000 1.030 235 V CA -0.328 61.957 62.300 -0.026 0.000 0.881 235 V CB 1.547 33.361 31.823 -0.016 0.000 0.983 235 V HN 0.718 nan 8.190 nan 0.000 0.445 236 S N 2.190 117.777 115.700 -0.188 0.000 2.569 236 S HA 0.580 5.050 4.470 -0.000 0.000 0.280 236 S C -0.294 174.133 174.600 -0.289 0.000 1.111 236 S CA -0.605 57.466 58.200 -0.215 0.000 0.887 236 S CB 1.377 64.569 63.200 -0.014 0.000 1.095 236 S HN 0.810 nan 8.310 nan 0.000 0.476 237 H N 1.544 120.707 119.070 0.155 0.000 2.923 237 H HA 0.292 4.848 4.556 -0.000 0.000 0.268 237 H C -0.827 174.626 175.328 0.208 0.000 1.148 237 H CA -0.177 55.986 56.048 0.192 0.000 1.146 237 H CB 0.306 30.154 29.762 0.143 0.000 1.607 237 H HN 0.583 nan 8.280 nan 0.000 0.566 238 D N 0.813 121.339 120.400 0.211 0.000 2.392 238 D HA 0.206 4.846 4.640 -0.000 0.000 0.228 238 D C 1.251 177.616 176.300 0.110 0.000 1.074 238 D CA -0.346 53.745 54.000 0.152 0.000 0.838 238 D CB 0.745 41.615 40.800 0.117 0.000 1.067 238 D HN -0.047 nan 8.370 nan 0.000 0.511 239 I N 2.480 123.074 120.570 0.039 0.000 2.069 239 I HA -0.303 3.867 4.170 -0.000 0.000 0.237 239 I C 1.388 177.570 176.117 0.108 0.000 1.053 239 I CA 1.265 62.569 61.300 0.007 0.000 1.311 239 I CB -0.162 37.719 38.000 -0.199 0.000 1.030 239 I HN 0.471 nan 8.210 nan 0.000 0.398 240 D N 0.763 121.184 120.400 0.035 0.000 2.133 240 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 240 D C 2.316 178.673 176.300 0.095 0.000 1.001 240 D CA 2.044 56.071 54.000 0.044 0.000 0.844 240 D CB -0.279 40.528 40.800 0.012 0.000 0.944 240 D HN 0.398 nan 8.370 nan 0.000 0.447 241 S N -0.202 115.551 115.700 0.087 0.000 2.447 241 S HA -0.002 4.468 4.470 -0.000 0.000 0.233 241 S C 1.964 176.625 174.600 0.101 0.000 1.006 241 S CA 0.857 59.107 58.200 0.084 0.000 0.957 241 S CB -0.211 63.031 63.200 0.070 0.000 0.773 241 S HN 0.284 nan 8.310 nan 0.000 0.507 242 A N 1.158 124.058 122.820 0.133 0.000 1.832 242 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 242 A C 1.960 179.610 177.584 0.109 0.000 1.204 242 A CA 1.090 53.195 52.037 0.114 0.000 0.606 242 A CB -1.288 17.786 19.000 0.124 0.000 0.849 242 A HN 0.518 nan 8.150 nan 0.000 0.445 243 Y N 0.498 120.817 120.300 0.033 0.000 2.403 243 Y HA 0.108 4.658 4.550 -0.000 0.000 0.291 243 Y C 1.781 177.703 175.900 0.036 0.000 1.143 243 Y CA 0.060 58.180 58.100 0.033 0.000 1.257 243 Y CB -0.692 37.776 38.460 0.014 0.000 0.984 243 Y HN 0.289 nan 8.280 nan 0.000 0.550 244 A N 0.522 123.450 122.820 0.180 0.000 2.553 244 A HA 0.339 4.659 4.320 -0.000 0.000 0.258 244 A C 1.667 179.307 177.584 0.092 0.000 1.069 244 A CA 0.788 52.894 52.037 0.115 0.000 0.767 244 A CB -1.123 17.928 19.000 0.086 0.000 0.997 244 A HN 0.915 nan 8.150 nan 0.000 0.512 245 G N 1.290 110.143 108.800 0.089 0.000 2.166 245 G HA2 0.093 4.053 3.960 -0.000 0.000 0.260 245 G HA3 0.093 4.053 3.960 -0.000 0.000 0.260 245 G C 0.619 175.567 174.900 0.080 0.000 0.986 245 G CA 0.590 45.736 45.100 0.078 0.000 0.683 245 G HN 2.232 nan 8.290 nan 0.000 0.527 246 A N -0.342 122.529 122.820 0.085 0.000 2.445 246 A HA 0.533 4.852 4.320 -0.000 0.000 0.242 246 A C 1.140 178.787 177.584 0.104 0.000 1.075 246 A CA 0.822 52.899 52.037 0.066 0.000 0.777 246 A CB 0.355 19.361 19.000 0.011 0.000 1.013 246 A HN 0.235 nan 8.150 nan 0.000 0.493 247 D N 0.062 120.535 120.400 0.120 0.000 2.380 247 D HA 0.178 4.818 4.640 -0.000 0.000 0.212 247 D C -0.195 176.271 176.300 0.278 0.000 1.021 247 D CA 1.068 55.209 54.000 0.234 0.000 0.884 247 D CB 0.633 41.547 40.800 0.190 0.000 1.001 247 D HN 0.253 nan 8.370 nan 0.000 0.506 248 V N 1.138 121.127 119.914 0.126 0.000 2.808 248 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 248 V C -0.498 175.486 176.094 -0.183 0.000 1.099 248 V CA -0.835 61.474 62.300 0.015 0.000 0.920 248 V CB 3.056 34.898 31.823 0.032 0.000 1.014 248 V HN -0.286 nan 8.190 nan 0.000 0.425 249 V N 4.196 124.051 119.914 -0.099 0.000 2.447 249 V HA 0.427 4.547 4.120 -0.000 0.000 0.292 249 V C -1.333 174.799 176.094 0.062 0.000 1.021 249 V CA -0.578 61.671 62.300 -0.084 0.000 0.850 249 V CB 1.672 33.524 31.823 0.048 0.000 1.005 249 V HN 0.835 nan 8.190 nan 0.000 0.426 250 Y N 3.792 123.963 120.300 -0.215 0.000 2.328 250 Y HA 0.745 5.295 4.550 -0.000 0.000 0.337 250 Y C 0.327 176.244 175.900 0.028 0.000 0.966 250 Y CA -0.655 57.361 58.100 -0.141 0.000 1.136 250 Y CB 1.475 39.855 38.460 -0.134 0.000 1.170 250 Y HN 0.724 nan 8.280 nan 0.000 0.470 251 A N 5.343 128.116 122.820 -0.078 0.000 2.312 251 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 251 A C -1.255 176.262 177.584 -0.111 0.000 1.158 251 A CA -0.625 51.460 52.037 0.080 0.000 0.821 251 A CB 1.423 20.640 19.000 0.363 0.000 1.170 251 A HN 0.624 nan 8.150 nan 0.000 0.490 252 K N 0.327 120.743 120.400 0.026 0.000 2.583 252 K HA 0.458 4.778 4.320 -0.000 0.000 0.260 252 K C -1.097 175.529 176.600 0.043 0.000 0.931 252 K CA -0.018 56.278 56.287 0.016 0.000 0.849 252 K CB 1.759 34.258 32.500 -0.002 0.000 1.347 252 K HN 0.751 nan 8.250 nan 0.000 0.425 253 S N 3.149 118.789 115.700 -0.101 0.000 2.565 253 S HA 0.904 5.374 4.470 -0.000 0.000 0.290 253 S C -1.595 173.037 174.600 0.054 0.000 1.150 253 S CA -0.364 57.586 58.200 -0.417 0.000 1.058 253 S CB 0.258 63.163 63.200 -0.492 0.000 1.032 253 S HN 0.573 nan 8.310 nan 0.000 0.510 254 W N 1.521 122.848 121.300 0.044 0.000 3.419 254 W HA 0.661 5.321 4.660 -0.000 0.000 0.298 254 W C -0.470 176.239 176.519 0.317 0.000 1.260 254 W CA -1.073 56.357 57.345 0.141 0.000 1.199 254 W CB 0.075 29.622 29.460 0.146 0.000 1.349 254 W HN 0.827 nan 8.180 nan 0.000 0.557 255 G N 1.372 110.364 108.800 0.320 0.000 2.432 255 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 255 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 255 G C -0.212 174.952 174.900 0.439 0.000 1.238 255 G CA -0.371 44.861 45.100 0.219 0.000 0.838 255 G HN 1.172 nan 8.290 nan 0.000 0.547 256 A N 2.364 125.204 122.820 0.033 0.000 2.545 256 A HA 0.224 4.544 4.320 -0.000 0.000 0.253 256 A C 1.613 179.316 177.584 0.198 0.000 1.074 256 A CA -0.310 51.555 52.037 -0.287 0.000 0.760 256 A CB 0.020 18.484 19.000 -0.893 0.000 1.005 256 A HN 0.755 nan 8.150 nan 0.000 0.506 257 L N 4.129 125.407 121.223 0.093 0.000 2.013 257 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 257 L C -0.106 176.782 176.870 0.030 0.000 1.073 257 L CA 1.782 56.603 54.840 -0.032 0.000 0.753 257 L CB -1.404 40.458 42.059 -0.328 0.000 0.890 257 L HN 0.595 nan 8.230 nan 0.000 0.432 258 P HA -0.194 nan 4.420 nan 0.000 0.223 258 P C 0.901 178.070 177.300 -0.217 0.000 1.144 258 P CA 1.511 64.571 63.100 -0.066 0.000 0.783 258 P CB -0.062 31.599 31.700 -0.066 0.000 0.771 259 F N -1.965 117.862 119.950 -0.204 0.000 2.668 259 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 259 F C 0.906 176.143 175.800 -0.939 0.000 1.124 259 F CA -0.999 56.779 58.000 -0.370 0.000 1.353 259 F CB -0.705 38.171 39.000 -0.207 0.000 0.992 259 F HN -0.258 nan 8.300 nan 0.000 0.524 260 F N 0.826 120.346 119.950 -0.718 0.000 2.543 260 F HA 0.409 4.935 4.527 -0.000 0.000 0.375 260 F C 1.428 176.843 175.800 -0.642 0.000 1.075 260 F CA 1.052 58.551 58.000 -0.835 0.000 1.225 260 F CB 0.588 39.486 39.000 -0.169 0.000 1.099 260 F HN 0.307 nan 8.300 nan 0.000 0.561 261 G N 3.746 112.033 108.800 -0.855 0.000 2.320 261 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.242 261 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.242 261 G C 0.318 174.995 174.900 -0.372 0.000 1.033 261 G CA 0.369 45.261 45.100 -0.347 0.000 0.620 261 G HN 0.804 nan 8.290 nan 0.000 0.517 262 N N -0.069 118.315 118.700 -0.526 0.000 2.886 262 N HA 0.457 5.197 4.740 -0.000 0.000 0.285 262 N C 0.598 176.006 175.510 -0.170 0.000 1.706 262 N CA -0.666 52.237 53.050 -0.246 0.000 0.904 262 N CB -0.125 38.264 38.487 -0.163 0.000 1.224 262 N HN 0.437 nan 8.380 nan 0.000 0.488 263 W N 0.436 121.785 121.300 0.082 0.000 2.800 263 W HA 0.107 4.767 4.660 -0.000 0.000 0.249 263 W C 1.685 178.252 176.519 0.080 0.000 1.294 263 W CA -0.393 56.997 57.345 0.075 0.000 1.402 263 W CB 0.400 29.857 29.460 -0.005 0.000 1.126 263 W HN 0.334 nan 8.180 nan 0.000 0.652 264 E N 1.119 121.470 120.200 0.252 0.000 2.033 264 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 264 E C -0.256 176.452 176.600 0.180 0.000 1.011 264 E CA 1.653 58.161 56.400 0.180 0.000 0.815 264 E CB -2.085 27.689 29.700 0.123 0.000 0.755 264 E HN 0.252 nan 8.360 nan 0.000 0.451 265 P HA -0.061 nan 4.420 nan 0.000 0.236 265 P C 1.190 178.595 177.300 0.176 0.000 1.177 265 P CA 0.900 64.136 63.100 0.227 0.000 0.773 265 P CB 0.158 32.033 31.700 0.291 0.000 0.878 266 E N 1.129 121.421 120.200 0.153 0.000 2.371 266 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 266 E C 1.524 178.138 176.600 0.022 0.000 1.012 266 E CA 0.476 56.783 56.400 -0.155 0.000 0.860 266 E CB 0.104 29.783 29.700 -0.035 0.000 0.811 266 E HN 0.232 nan 8.360 nan 0.000 0.502 267 K N 0.990 121.460 120.400 0.116 0.000 2.002 267 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 267 K C -0.673 175.998 176.600 0.118 0.000 1.048 267 K CA 1.662 58.021 56.287 0.120 0.000 0.930 267 K CB -0.980 31.589 32.500 0.115 0.000 0.714 267 K HN 0.208 nan 8.250 nan 0.000 0.438 268 P HA -0.121 nan 4.420 nan 0.000 0.225 268 P C 1.144 178.494 177.300 0.084 0.000 1.148 268 P CA 1.283 64.432 63.100 0.081 0.000 0.779 268 P CB -0.042 31.698 31.700 0.068 0.000 0.780 269 I N 0.631 121.243 120.570 0.070 0.000 2.400 269 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 269 I C 2.944 179.161 176.117 0.168 0.000 1.109 269 I CA 0.888 62.236 61.300 0.081 0.000 1.425 269 I CB -0.499 37.459 38.000 -0.070 0.000 1.094 269 I HN -0.059 nan 8.210 nan 0.000 0.425 270 R N 1.014 121.621 120.500 0.178 0.000 2.090 270 R HA -0.106 4.234 4.340 -0.000 0.000 0.228 270 R C 1.259 177.827 176.300 0.446 0.000 1.110 270 R CA 1.690 57.977 56.100 0.311 0.000 0.973 270 R CB -0.773 29.776 30.300 0.415 0.000 0.869 270 R HN 0.186 nan 8.270 nan 0.000 0.440 271 D N 1.556 122.150 120.400 0.323 0.000 2.309 271 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 271 D C 1.387 177.661 176.300 -0.042 0.000 0.968 271 D CA 1.386 55.455 54.000 0.114 0.000 0.882 271 D CB 0.029 40.900 40.800 0.119 0.000 0.918 271 D HN 0.638 nan 8.370 nan 0.000 0.503 272 Q N -0.826 118.992 119.800 0.030 0.000 2.246 272 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 272 Q C -0.218 175.643 176.000 -0.231 0.000 0.883 272 Q CA 0.175 55.907 55.803 -0.119 0.000 0.952 272 Q CB 0.118 28.753 28.738 -0.171 0.000 1.078 272 Q HN 0.329 nan 8.270 nan 0.000 0.493 273 Y N 0.577 120.906 120.300 0.049 0.000 2.696 273 Y HA 0.282 4.832 4.550 -0.000 0.000 0.255 273 Y C 0.904 176.846 175.900 0.071 0.000 1.103 273 Y CA -0.519 57.631 58.100 0.083 0.000 1.126 273 Y CB 0.857 39.155 38.460 -0.270 0.000 1.197 273 Y HN 0.133 nan 8.280 nan 0.000 0.574 274 Q N -0.105 119.703 119.800 0.013 0.000 2.364 274 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 274 Q C 1.509 177.543 176.000 0.057 0.000 0.970 274 Q CA 1.177 56.851 55.803 -0.215 0.000 0.888 274 Q CB -0.120 28.348 28.738 -0.451 0.000 0.951 274 Q HN 0.688 nan 8.270 nan 0.000 0.469 275 H N -1.735 117.396 119.070 0.102 0.000 2.553 275 H HA -0.008 4.548 4.556 -0.000 0.000 0.269 275 H C 0.682 176.088 175.328 0.129 0.000 1.011 275 H CA 0.273 56.363 56.048 0.070 0.000 1.150 275 H CB -0.347 29.418 29.762 0.006 0.000 1.339 275 H HN 0.203 nan 8.280 nan 0.000 0.604 276 F N 1.341 121.185 119.950 -0.177 0.000 2.797 276 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 276 F C 1.315 177.109 175.800 -0.009 0.000 1.130 276 F CA -0.569 57.408 58.000 -0.039 0.000 1.387 276 F CB 0.050 39.148 39.000 0.163 0.000 1.107 276 F HN 0.114 nan 8.300 nan 0.000 0.577 277 I N 1.243 121.870 120.570 0.094 0.000 2.752 277 I HA -0.058 4.112 4.170 -0.000 0.000 0.289 277 I C -0.133 175.961 176.117 -0.039 0.000 1.197 277 I CA -0.037 61.274 61.300 0.017 0.000 1.432 277 I CB 0.517 38.513 38.000 -0.008 0.000 1.359 277 I HN -0.352 nan 8.210 nan 0.000 0.571 278 V N 8.222 128.099 119.914 -0.062 0.000 2.415 278 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 278 V C -0.073 175.882 176.094 -0.233 0.000 1.042 278 V CA -0.122 62.093 62.300 -0.143 0.000 1.000 278 V CB 0.314 31.985 31.823 -0.254 0.000 1.015 278 V HN 0.859 nan 8.190 nan 0.000 0.478 279 D N 2.374 122.648 120.400 -0.210 0.000 2.687 279 D HA 0.326 4.966 4.640 -0.000 0.000 0.264 279 D C 0.722 176.918 176.300 -0.173 0.000 1.091 279 D CA -0.859 53.031 54.000 -0.184 0.000 1.123 279 D CB 0.910 41.625 40.800 -0.142 0.000 1.407 279 D HN 0.277 nan 8.370 nan 0.000 0.591 280 E N -0.713 119.409 120.200 -0.131 0.000 2.110 280 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 280 E C 1.852 178.390 176.600 -0.104 0.000 0.988 280 E CA 0.675 57.015 56.400 -0.100 0.000 0.804 280 E CB 0.017 29.673 29.700 -0.073 0.000 0.745 280 E HN 0.376 nan 8.360 nan 0.000 0.458 281 R N 1.566 121.993 120.500 -0.121 0.000 2.083 281 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 281 R C 2.005 178.198 176.300 -0.177 0.000 1.137 281 R CA 1.723 57.747 56.100 -0.127 0.000 0.951 281 R CB 0.061 30.285 30.300 -0.127 0.000 0.851 281 R HN 0.038 nan 8.270 nan 0.000 0.434 282 K N -0.388 119.838 120.400 -0.290 0.000 2.025 282 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 282 K C 2.135 178.573 176.600 -0.270 0.000 1.049 282 K CA 1.290 57.258 56.287 -0.532 0.000 0.933 282 K CB -0.084 31.786 32.500 -1.051 0.000 0.714 282 K HN 0.144 nan 8.250 nan 0.000 0.438 283 M N 0.581 120.116 119.600 -0.108 0.000 2.358 283 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 283 M C 2.187 178.518 176.300 0.051 0.000 1.064 283 M CA 1.073 56.413 55.300 0.066 0.000 1.093 283 M CB -0.946 31.669 32.600 0.025 0.000 1.401 283 M HN 0.160 nan 8.290 nan 0.000 0.440 284 A N -0.274 122.541 122.820 -0.007 0.000 2.119 284 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 284 A C 2.139 179.737 177.584 0.023 0.000 1.153 284 A CA 0.713 52.752 52.037 0.004 0.000 0.692 284 A CB -0.636 18.351 19.000 -0.021 0.000 0.799 284 A HN 0.492 nan 8.150 nan 0.000 0.458 285 L N 0.332 121.573 121.223 0.029 0.000 2.492 285 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 285 L C 1.497 178.431 176.870 0.106 0.000 1.132 285 L CA 0.588 55.462 54.840 0.056 0.000 0.850 285 L CB -0.688 41.397 42.059 0.044 0.000 0.966 285 L HN 0.500 nan 8.230 nan 0.000 0.454 286 T N -3.110 111.525 114.554 0.136 0.000 2.816 286 T HA 0.046 4.395 4.350 -0.000 0.000 0.282 286 T C 0.454 175.220 174.700 0.110 0.000 0.993 286 T CA -0.640 61.546 62.100 0.142 0.000 0.994 286 T CB 0.985 69.954 68.868 0.170 0.000 1.025 286 T HN -0.002 nan 8.240 nan 0.000 0.529 287 N N 1.362 120.129 118.700 0.112 0.000 3.178 287 N HA 0.020 4.759 4.740 -0.000 0.000 0.300 287 N C 0.329 175.915 175.510 0.127 0.000 1.242 287 N CA -0.010 53.104 53.050 0.107 0.000 1.192 287 N CB -1.547 37.004 38.487 0.105 0.000 1.463 287 N HN 0.771 nan 8.380 nan 0.000 0.539 288 N N -0.079 118.688 118.700 0.111 0.000 2.721 288 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 288 N C 0.038 175.634 175.510 0.143 0.000 1.072 288 N CA 0.970 54.088 53.050 0.112 0.000 0.710 288 N CB -1.229 37.322 38.487 0.106 0.000 0.993 288 N HN 0.594 nan 8.380 nan 0.000 0.547 289 G N -0.759 108.127 108.800 0.145 0.000 2.636 289 G HA2 0.368 4.328 3.960 -0.000 0.000 0.246 289 G HA3 0.368 4.328 3.960 -0.000 0.000 0.246 289 G C 0.004 174.961 174.900 0.094 0.000 1.216 289 G CA 0.115 45.306 45.100 0.152 0.000 0.854 289 G HN 0.476 nan 8.290 nan 0.000 0.572 290 V N 1.140 121.068 119.914 0.023 0.000 2.716 290 V HA 0.783 4.902 4.120 -0.000 0.000 0.304 290 V C -0.888 175.253 176.094 0.078 0.000 1.053 290 V CA -1.006 61.242 62.300 -0.086 0.000 0.984 290 V CB 1.386 32.924 31.823 -0.476 0.000 1.021 290 V HN 0.586 nan 8.190 nan 0.000 0.467 291 F N 5.058 124.992 119.950 -0.026 0.000 2.546 291 F HA 0.826 5.353 4.527 -0.000 0.000 0.320 291 F C -0.169 175.689 175.800 0.096 0.000 1.076 291 F CA 0.069 58.098 58.000 0.049 0.000 0.928 291 F CB 2.063 41.097 39.000 0.058 0.000 1.189 291 F HN 0.630 nan 8.300 nan 0.000 0.465 292 S N 3.254 118.354 115.700 -0.999 0.000 2.615 292 S HA 0.479 4.949 4.470 -0.000 0.000 0.269 292 S C -2.253 171.914 174.600 -0.721 0.000 1.161 292 S CA -0.481 57.344 58.200 -0.624 0.000 0.817 292 S CB 1.245 64.468 63.200 0.039 0.000 1.131 292 S HN 0.983 nan 8.310 nan 0.000 0.467 293 H N 0.438 119.244 119.070 -0.441 0.000 3.046 293 H HA 0.279 4.835 4.556 -0.000 0.000 0.363 293 H C 1.078 176.307 175.328 -0.166 0.000 1.203 293 H CA 0.082 55.855 56.048 -0.458 0.000 1.169 293 H CB 1.468 31.056 29.762 -0.290 0.000 1.851 293 H HN 0.910 nan 8.280 nan 0.000 0.546 294 C N 3.199 122.187 119.300 -0.520 0.000 2.432 294 C HA 0.289 4.749 4.460 -0.000 0.000 0.280 294 C C 1.015 176.030 174.990 0.042 0.000 1.353 294 C CA -0.011 58.916 59.018 -0.151 0.000 1.766 294 C CB -1.456 26.169 27.740 -0.191 0.000 1.924 294 C HN 0.671 nan 8.230 nan 0.000 0.509 295 L N -1.175 120.217 121.223 0.280 0.000 0.585 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.356 295 L C -2.216 174.775 176.870 0.202 0.000 1.004 295 L CA -0.006 55.021 54.840 0.311 0.000 1.223 295 L CB -1.237 40.924 42.059 0.169 0.000 0.012 295 L HN 0.159 nan 8.230 nan 0.000 0.091 296 P HA 0.260 nan 4.420 nan 0.000 0.271 296 P C -0.955 176.402 177.300 0.094 0.000 1.216 296 P CA -0.193 62.980 63.100 0.120 0.000 0.776 296 P CB 1.351 33.104 31.700 0.087 0.000 0.881 297 L N 3.373 124.569 121.223 -0.045 0.000 2.356 297 L HA 0.460 4.799 4.340 -0.000 0.000 0.277 297 L C 0.111 176.896 176.870 -0.143 0.000 0.996 297 L CA -0.963 53.727 54.840 -0.250 0.000 0.822 297 L CB 1.541 43.325 42.059 -0.458 0.000 1.256 297 L HN 0.263 nan 8.230 nan 0.000 0.413 298 R N 4.928 125.344 120.500 -0.140 0.000 2.242 298 R HA 0.314 4.654 4.340 -0.000 0.000 0.334 298 R C -0.412 175.820 176.300 -0.114 0.000 1.071 298 R CA -0.429 55.603 56.100 -0.113 0.000 0.922 298 R CB 0.528 30.742 30.300 -0.143 0.000 1.023 298 R HN 0.566 nan 8.270 nan 0.000 0.458 299 R N 2.513 122.962 120.500 -0.086 0.000 2.590 299 R HA -0.017 4.322 4.340 -0.000 0.000 0.274 299 R C 0.294 176.552 176.300 -0.069 0.000 1.061 299 R CA -0.116 55.941 56.100 -0.073 0.000 1.081 299 R CB 0.332 30.601 30.300 -0.053 0.000 0.984 299 R HN 0.711 nan 8.270 nan 0.000 0.448 300 N N -0.754 117.906 118.700 -0.067 0.000 2.782 300 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 300 N C -0.888 174.594 175.510 -0.047 0.000 1.101 300 N CA 0.945 53.961 53.050 -0.057 0.000 0.764 300 N CB -0.970 37.488 38.487 -0.049 0.000 1.122 300 N HN 0.230 nan 8.380 nan 0.000 0.561 304 T N -0.809 113.654 114.554 -0.152 0.000 2.882 304 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 304 T C 0.410 175.056 174.700 -0.091 0.000 1.014 304 T CA 0.350 62.385 62.100 -0.109 0.000 1.049 304 T CB 0.698 69.502 68.868 -0.107 0.000 1.001 304 T HN 0.440 nan 8.240 nan 0.000 0.525 305 D N 1.179 121.541 120.400 -0.064 0.000 2.123 305 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 305 D C 2.338 178.612 176.300 -0.043 0.000 0.992 305 D CA 1.778 55.751 54.000 -0.045 0.000 0.833 305 D CB -0.758 40.020 40.800 -0.037 0.000 0.954 305 D HN 0.763 nan 8.370 nan 0.000 0.455 306 A N 0.545 123.332 122.820 -0.054 0.000 1.883 306 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 306 A C 2.574 180.125 177.584 -0.056 0.000 1.186 306 A CA 1.488 53.496 52.037 -0.049 0.000 0.624 306 A CB -0.794 18.173 19.000 -0.055 0.000 0.822 306 A HN 0.161 nan 8.150 nan 0.000 0.444 307 V N -0.133 119.720 119.914 -0.102 0.000 2.343 307 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 307 V C 2.666 178.729 176.094 -0.051 0.000 1.051 307 V CA 1.953 64.166 62.300 -0.145 0.000 1.036 307 V CB -0.665 30.946 31.823 -0.353 0.000 0.654 307 V HN 0.492 nan 8.190 nan 0.000 0.451 308 M N -0.330 119.255 119.600 -0.024 0.000 2.159 308 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 308 M C 1.618 177.954 176.300 0.061 0.000 1.063 308 M CA 1.503 56.846 55.300 0.071 0.000 1.110 308 M CB -1.098 31.527 32.600 0.043 0.000 1.374 308 M HN 0.362 nan 8.290 nan 0.000 0.411 309 D N -0.155 120.259 120.400 0.024 0.000 2.340 309 D HA 0.041 4.680 4.640 -0.000 0.000 0.220 309 D C 0.617 176.932 176.300 0.024 0.000 1.039 309 D CA 0.118 54.131 54.000 0.022 0.000 0.866 309 D CB 0.296 41.100 40.800 0.006 0.000 0.913 309 D HN 0.163 nan 8.370 nan 0.000 0.523 310 S N 1.705 117.423 115.700 0.030 0.000 2.576 310 S HA 0.098 4.568 4.470 -0.000 0.000 0.276 310 S C -1.316 173.311 174.600 0.044 0.000 1.339 310 S CA -1.130 57.089 58.200 0.031 0.000 1.039 310 S CB 1.361 64.578 63.200 0.027 0.000 0.902 310 S HN -0.056 nan 8.310 nan 0.000 0.516 311 P HA 0.020 nan 4.420 nan 0.000 0.233 311 P C 0.037 177.363 177.300 0.042 0.000 1.167 311 P CA 0.742 63.865 63.100 0.038 0.000 0.770 311 P CB -0.163 31.556 31.700 0.033 0.000 0.837 312 N N -0.956 117.773 118.700 0.048 0.000 2.398 312 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 312 N C 0.425 175.964 175.510 0.048 0.000 1.122 312 N CA 0.101 53.172 53.050 0.036 0.000 0.866 312 N CB -0.534 37.986 38.487 0.055 0.000 0.970 312 N HN 0.155 nan 8.380 nan 0.000 0.462 313 C N 1.808 121.168 119.300 0.099 0.000 2.373 313 C HA 0.342 4.802 4.460 -0.000 0.000 0.354 313 C C 1.432 176.454 174.990 0.054 0.000 1.249 313 C CA -0.924 58.189 59.018 0.158 0.000 1.784 313 C CB -1.514 26.365 27.740 0.232 0.000 2.408 313 C HN 0.538 nan 8.230 nan 0.000 0.542 314 I N 4.120 124.687 120.570 -0.005 0.000 3.914 314 I HA 0.333 4.503 4.170 -0.000 0.000 0.333 314 I C 1.583 177.702 176.117 0.004 0.000 1.449 314 I CA 0.217 61.503 61.300 -0.024 0.000 1.135 314 I CB -0.335 37.610 38.000 -0.092 0.000 1.073 314 I HN 0.585 nan 8.210 nan 0.000 0.401 315 A N 2.058 124.886 122.820 0.014 0.000 1.940 315 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 315 A C 2.152 179.762 177.584 0.044 0.000 1.176 315 A CA 1.618 53.674 52.037 0.030 0.000 0.631 315 A CB -0.425 18.597 19.000 0.037 0.000 0.814 315 A HN 0.493 nan 8.150 nan 0.000 0.446 316 I N 0.396 120.990 120.570 0.040 0.000 2.353 316 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 316 I C 1.658 177.795 176.117 0.033 0.000 1.119 316 I CA 1.212 62.533 61.300 0.036 0.000 1.417 316 I CB -1.501 36.520 38.000 0.034 0.000 1.078 316 I HN 0.300 nan 8.210 nan 0.000 0.421 317 D N 0.678 121.098 120.400 0.032 0.000 2.117 317 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 317 D C 2.041 178.363 176.300 0.038 0.000 0.982 317 D CA 1.135 55.156 54.000 0.036 0.000 0.828 317 D CB -0.010 40.806 40.800 0.028 0.000 0.967 317 D HN 0.488 nan 8.370 nan 0.000 0.464 318 E N 0.950 121.173 120.200 0.038 0.000 2.077 318 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 318 E C 2.024 178.641 176.600 0.029 0.000 0.989 318 E CA 1.114 57.543 56.400 0.048 0.000 0.800 318 E CB 0.025 29.781 29.700 0.094 0.000 0.746 318 E HN 0.136 nan 8.360 nan 0.000 0.452 319 A N 1.296 124.133 122.820 0.027 0.000 1.902 319 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 319 A C 2.135 179.702 177.584 -0.028 0.000 1.181 319 A CA 1.769 53.811 52.037 0.008 0.000 0.623 319 A CB -0.706 18.307 19.000 0.021 0.000 0.818 319 A HN 0.507 nan 8.150 nan 0.000 0.443 320 E N -0.046 120.143 120.200 -0.018 0.000 2.085 320 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 320 E C 1.476 177.996 176.600 -0.134 0.000 0.994 320 E CA 1.376 57.742 56.400 -0.057 0.000 0.801 320 E CB -0.206 29.510 29.700 0.027 0.000 0.743 320 E HN 0.534 nan 8.360 nan 0.000 0.453 321 N N 0.679 119.373 118.700 -0.010 0.000 2.430 321 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 321 N C 1.550 177.008 175.510 -0.087 0.000 1.032 321 N CA 0.529 53.600 53.050 0.036 0.000 0.893 321 N CB -0.210 38.324 38.487 0.078 0.000 0.957 321 N HN 0.158 nan 8.380 nan 0.000 0.442 322 R N 0.544 120.968 120.500 -0.127 0.000 2.091 322 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 322 R C 2.027 178.160 176.300 -0.279 0.000 1.136 322 R CA 0.521 56.520 56.100 -0.168 0.000 0.959 322 R CB -1.036 29.186 30.300 -0.129 0.000 0.856 322 R HN 0.277 nan 8.270 nan 0.000 0.437 323 L N 0.863 121.875 121.223 -0.351 0.000 2.017 323 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 323 L C 2.250 178.892 176.870 -0.380 0.000 1.073 323 L CA 1.918 56.503 54.840 -0.424 0.000 0.745 323 L CB -0.639 41.118 42.059 -0.503 0.000 0.894 323 L HN 0.181 nan 8.230 nan 0.000 0.432 324 H N -0.562 118.452 119.070 -0.094 0.000 2.357 324 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 324 H C 2.351 177.663 175.328 -0.027 0.000 1.082 324 H CA 1.978 58.005 56.048 -0.035 0.000 1.342 324 H CB -0.971 28.804 29.762 0.022 0.000 1.389 324 H HN 0.468 nan 8.280 nan 0.000 0.511 325 V N -0.326 119.600 119.914 0.019 0.000 2.548 325 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 325 V C 2.003 178.004 176.094 -0.156 0.000 1.055 325 V CA 1.391 63.662 62.300 -0.048 0.000 1.065 325 V CB -0.553 31.223 31.823 -0.078 0.000 0.681 325 V HN 0.186 nan 8.190 nan 0.000 0.462 326 Q N 0.413 120.063 119.800 -0.250 0.000 2.172 326 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 326 Q C 2.323 178.197 176.000 -0.211 0.000 0.964 326 Q CA 1.680 57.270 55.803 -0.355 0.000 0.855 326 Q CB -0.181 28.070 28.738 -0.811 0.000 0.918 326 Q HN 0.667 nan 8.270 nan 0.000 0.444 327 K N 0.252 120.530 120.400 -0.202 0.000 2.097 327 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 327 K C 2.055 178.665 176.600 0.017 0.000 1.050 327 K CA 1.068 57.208 56.287 -0.245 0.000 0.938 327 K CB -0.098 32.030 32.500 -0.620 0.000 0.718 327 K HN 0.122 nan 8.250 nan 0.000 0.442 328 A N 1.378 124.315 122.820 0.194 0.000 1.902 328 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 328 A C 2.108 179.739 177.584 0.079 0.000 1.181 328 A CA 1.234 53.436 52.037 0.276 0.000 0.623 328 A CB -0.537 18.553 19.000 0.151 0.000 0.818 328 A HN 0.157 nan 8.150 nan 0.000 0.443 329 I N -0.718 119.797 120.570 -0.092 0.000 2.179 329 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 329 I C 2.755 178.875 176.117 0.004 0.000 1.088 329 I CA 1.616 62.794 61.300 -0.203 0.000 1.357 329 I CB -0.338 37.359 38.000 -0.506 0.000 1.051 329 I HN 0.334 nan 8.210 nan 0.000 0.409 330 M N 0.237 119.868 119.600 0.051 0.000 2.117 330 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 330 M C 2.573 178.943 176.300 0.117 0.000 1.065 330 M CA 1.926 57.290 55.300 0.107 0.000 1.114 330 M CB -0.568 32.098 32.600 0.111 0.000 1.361 330 M HN 0.322 nan 8.290 nan 0.000 0.408 331 A N 0.511 123.413 122.820 0.137 0.000 1.902 331 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 331 A C 2.371 180.045 177.584 0.150 0.000 1.181 331 A CA 1.979 54.121 52.037 0.175 0.000 0.623 331 A CB -0.872 18.315 19.000 0.312 0.000 0.818 331 A HN 0.508 nan 8.150 nan 0.000 0.443 332 A N -0.627 122.289 122.820 0.159 0.000 1.969 332 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 332 A C 2.104 179.793 177.584 0.176 0.000 1.169 332 A CA 1.350 53.493 52.037 0.176 0.000 0.635 332 A CB -0.424 18.729 19.000 0.256 0.000 0.810 332 A HN 0.467 nan 8.150 nan 0.000 0.445 333 L N -1.138 120.197 121.223 0.186 0.000 2.209 333 L HA 0.063 4.402 4.340 -0.000 0.000 0.207 333 L C 1.511 178.449 176.870 0.114 0.000 1.094 333 L CA -0.051 54.891 54.840 0.170 0.000 0.790 333 L CB -0.408 41.778 42.059 0.212 0.000 0.932 333 L HN 0.269 nan 8.230 nan 0.000 0.447 334 V N 0.000 119.979 119.914 0.108 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.352 62.300 0.087 0.000 1.235 334 V CB 0.000 31.875 31.823 0.087 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556