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 2jbm_1_D DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.271 176.300 -0.047 0.000 2.045 4 D CA 0.000 53.976 54.000 -0.041 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 5 A N 3.258 126.043 122.820 -0.058 0.000 1.940 5 A HA -0.190 4.130 4.320 0.000 0.000 0.219 5 A C 1.618 179.168 177.584 -0.057 0.000 1.176 5 A CA 1.707 53.697 52.037 -0.078 0.000 0.631 5 A CB -0.432 18.519 19.000 -0.083 0.000 0.814 5 A HN 0.737 nan 8.150 nan 0.000 0.446 6 E N -0.958 119.216 120.200 -0.044 0.000 2.204 6 E HA -0.074 4.276 4.350 0.000 0.000 0.194 6 E C 1.919 178.505 176.600 -0.022 0.000 0.989 6 E CA 0.634 57.011 56.400 -0.039 0.000 0.824 6 E CB -0.260 29.418 29.700 -0.037 0.000 0.756 6 E HN 0.626 nan 8.360 nan 0.000 0.477 7 G N 0.723 109.513 108.800 -0.018 0.000 2.712 7 G HA2 -0.093 3.867 3.960 0.000 0.000 0.212 7 G HA3 -0.093 3.867 3.960 0.000 0.000 0.212 7 G C 1.408 176.314 174.900 0.010 0.000 1.142 7 G CA -0.118 44.977 45.100 -0.009 0.000 0.789 7 G HN 0.056 nan 8.290 nan 0.000 0.535 8 L N 1.042 122.282 121.223 0.028 0.000 2.275 8 L HA -0.001 4.339 4.340 0.000 0.000 0.215 8 L C 3.091 180.082 176.870 0.201 0.000 1.119 8 L CA 1.495 56.388 54.840 0.090 0.000 0.790 8 L CB -1.323 40.746 42.059 0.017 0.000 0.919 8 L HN 0.328 nan 8.230 nan 0.000 0.443 9 A N 0.100 123.006 122.820 0.143 0.000 2.076 9 A HA -0.149 4.171 4.320 0.000 0.000 0.220 9 A C 2.286 179.835 177.584 -0.059 0.000 1.160 9 A CA 0.978 53.016 52.037 0.001 0.000 0.653 9 A CB -0.526 18.429 19.000 -0.075 0.000 0.801 9 A HN 0.419 nan 8.150 nan 0.000 0.455 10 L N -0.787 120.424 121.223 -0.020 0.000 2.353 10 L HA -0.129 4.211 4.340 0.000 0.000 0.220 10 L C 2.073 178.922 176.870 -0.035 0.000 1.133 10 L CA 0.572 55.391 54.840 -0.034 0.000 0.798 10 L CB -0.565 41.482 42.059 -0.021 0.000 0.922 10 L HN 0.392 nan 8.230 nan 0.000 0.445 11 L N -0.169 121.049 121.223 -0.010 0.000 2.362 11 L HA -0.065 4.275 4.340 0.000 0.000 0.219 11 L C 0.687 177.529 176.870 -0.047 0.000 1.134 11 L CA 0.505 55.340 54.840 -0.008 0.000 0.807 11 L CB -0.099 41.995 42.059 0.057 0.000 0.927 11 L HN 0.230 nan 8.230 nan 0.000 0.447 12 L N 0.951 122.113 121.223 -0.101 0.000 2.264 12 L HA 0.357 4.697 4.340 0.000 0.000 0.287 12 L C -2.198 174.588 176.870 -0.140 0.000 1.039 12 L CA -1.983 52.763 54.840 -0.156 0.000 0.829 12 L CB 0.526 42.381 42.059 -0.341 0.000 1.211 12 L HN -0.208 nan 8.230 nan 0.000 0.427 13 P HA 0.097 nan 4.420 nan 0.000 0.268 13 P C -1.888 175.352 177.300 -0.099 0.000 1.204 13 P CA -1.082 61.967 63.100 -0.086 0.000 0.768 13 P CB 0.292 31.952 31.700 -0.066 0.000 0.842 14 P HA -0.106 nan 4.420 nan 0.000 0.219 14 P C 1.165 178.414 177.300 -0.086 0.000 1.150 14 P CA 0.987 64.031 63.100 -0.094 0.000 0.814 14 P CB 0.080 31.736 31.700 -0.073 0.000 0.787 15 V N 0.424 120.295 119.914 -0.071 0.000 2.453 15 V HA -0.167 3.954 4.120 0.000 0.000 0.247 15 V C 2.578 178.627 176.094 -0.074 0.000 1.048 15 V CA 2.422 64.683 62.300 -0.066 0.000 1.049 15 V CB -1.923 29.869 31.823 -0.051 0.000 0.672 15 V HN 0.172 nan 8.190 nan 0.000 0.457 16 T N 0.625 115.137 114.554 -0.071 0.000 2.746 16 T HA -0.129 4.221 4.350 0.000 0.000 0.267 16 T C 1.914 176.558 174.700 -0.092 0.000 1.039 16 T CA 1.470 63.530 62.100 -0.066 0.000 1.142 16 T CB -0.276 68.565 68.868 -0.044 0.000 0.866 16 T HN 0.275 nan 8.240 nan 0.000 0.444 17 L N 0.703 121.862 121.223 -0.107 0.000 2.017 17 L HA -0.090 4.250 4.340 0.000 0.000 0.208 17 L C 3.139 179.903 176.870 -0.176 0.000 1.073 17 L CA 1.307 56.069 54.840 -0.132 0.000 0.745 17 L CB -0.817 41.141 42.059 -0.167 0.000 0.894 17 L HN 0.268 nan 8.230 nan 0.000 0.432 18 A N 0.168 122.903 122.820 -0.141 0.000 1.883 18 A HA -0.228 4.092 4.320 0.000 0.000 0.217 18 A C 2.525 180.008 177.584 -0.168 0.000 1.186 18 A CA 1.977 53.932 52.037 -0.136 0.000 0.624 18 A CB -0.733 18.210 19.000 -0.095 0.000 0.822 18 A HN 0.431 nan 8.150 nan 0.000 0.444 19 A N -0.872 121.855 122.820 -0.155 0.000 1.902 19 A HA -0.018 4.302 4.320 0.000 0.000 0.217 19 A C 2.118 179.549 177.584 -0.255 0.000 1.181 19 A CA 1.751 53.694 52.037 -0.158 0.000 0.623 19 A CB -0.604 18.331 19.000 -0.109 0.000 0.818 19 A HN 0.512 nan 8.150 nan 0.000 0.443 20 L N -0.214 120.797 121.223 -0.352 0.000 1.994 20 L HA -0.115 4.225 4.340 0.000 0.000 0.208 20 L C 2.541 178.723 176.870 -1.146 0.000 1.071 20 L CA 1.787 56.233 54.840 -0.657 0.000 0.745 20 L CB -0.696 40.990 42.059 -0.622 0.000 0.892 20 L HN 0.179 nan 8.230 nan 0.000 0.431 21 V N -0.160 119.227 119.914 -0.877 0.000 2.332 21 V HA -0.315 3.805 4.120 0.000 0.000 0.248 21 V C 2.248 178.167 176.094 -0.292 0.000 1.055 21 V CA 1.957 63.895 62.300 -0.603 0.000 1.038 21 V CB -0.680 30.981 31.823 -0.270 0.000 0.651 21 V HN 0.455 nan 8.190 nan 0.000 0.450 22 D N 0.237 120.494 120.400 -0.239 0.000 2.123 22 D HA -0.140 4.500 4.640 0.000 0.000 0.196 22 D C 2.428 178.674 176.300 -0.090 0.000 0.992 22 D CA 1.810 55.734 54.000 -0.127 0.000 0.833 22 D CB -0.367 40.368 40.800 -0.107 0.000 0.954 22 D HN 0.609 nan 8.370 nan 0.000 0.455 23 S N -0.325 115.287 115.700 -0.146 0.000 2.402 23 S HA -0.146 4.324 4.470 0.000 0.000 0.229 23 S C 1.938 176.608 174.600 0.117 0.000 1.021 23 S CA 0.527 58.704 58.200 -0.038 0.000 0.974 23 S CB -0.619 62.551 63.200 -0.050 0.000 0.800 23 S HN 0.266 nan 8.310 nan 0.000 0.484 24 W N 1.724 123.025 121.300 0.001 0.000 2.381 24 W HA 0.276 4.936 4.660 -0.000 0.000 0.301 24 W C 2.210 178.708 176.519 -0.034 0.000 1.205 24 W CA -0.297 57.040 57.345 -0.012 0.000 1.285 24 W CB -1.314 28.145 29.460 -0.002 0.000 1.133 24 W HN 0.331 nan 8.180 nan 0.000 0.521 25 L N -0.069 121.259 121.223 0.173 0.000 2.056 25 L HA -0.143 4.197 4.340 0.000 0.000 0.207 25 L C 2.748 179.646 176.870 0.046 0.000 1.078 25 L CA 1.389 56.269 54.840 0.067 0.000 0.749 25 L CB -0.852 41.212 42.059 0.007 0.000 0.901 25 L HN -0.095 nan 8.230 nan 0.000 0.433 26 R N 0.438 120.964 120.500 0.043 0.000 2.081 26 R HA -0.233 4.107 4.340 0.000 0.000 0.235 26 R C 2.247 178.573 176.300 0.043 0.000 1.131 26 R CA 1.846 57.965 56.100 0.031 0.000 0.960 26 R CB -0.153 30.160 30.300 0.022 0.000 0.856 26 R HN 0.396 nan 8.270 nan 0.000 0.436 27 E N -0.021 120.220 120.200 0.069 0.000 2.085 27 E HA -0.235 4.115 4.350 0.000 0.000 0.194 27 E C 1.146 177.770 176.600 0.040 0.000 0.994 27 E CA 1.802 58.237 56.400 0.060 0.000 0.801 27 E CB -0.080 29.670 29.700 0.083 0.000 0.743 27 E HN 0.270 nan 8.360 nan 0.000 0.453 28 D N -1.041 119.384 120.400 0.041 0.000 2.333 28 D HA -0.026 4.614 4.640 0.000 0.000 0.208 28 D C -0.586 175.730 176.300 0.027 0.000 0.984 28 D CA 0.278 54.293 54.000 0.025 0.000 0.873 28 D CB 0.367 41.177 40.800 0.016 0.000 0.935 28 D HN 0.068 nan 8.370 nan 0.000 0.521 29 C N 1.421 120.737 119.300 0.025 0.000 3.362 29 C HA 0.384 4.844 4.460 0.000 0.000 0.276 29 C C -1.778 173.219 174.990 0.012 0.000 1.102 29 C CA -1.152 57.878 59.018 0.020 0.000 1.361 29 C CB 0.474 28.219 27.740 0.008 0.000 1.822 29 C HN 0.131 nan 8.230 nan 0.000 0.538 30 P HA 0.165 nan 4.420 nan 0.000 0.229 30 P C 0.858 178.159 177.300 0.002 0.000 1.160 30 P CA 1.244 64.352 63.100 0.014 0.000 0.777 30 P CB 0.587 32.301 31.700 0.023 0.000 0.814 31 G N -0.277 108.518 108.800 -0.008 0.000 3.359 31 G HA2 0.453 4.413 3.960 0.000 0.000 0.187 31 G HA3 0.453 4.413 3.960 0.000 0.000 0.187 31 G C -0.844 173.991 174.900 -0.108 0.000 1.294 31 G CA -0.499 44.578 45.100 -0.037 0.000 0.769 31 G HN 0.035 nan 8.290 nan 0.000 0.733 32 L N 1.482 122.568 121.223 -0.227 0.000 2.397 32 L HA 0.300 4.640 4.340 0.000 0.000 0.271 32 L C -0.151 176.421 176.870 -0.497 0.000 1.148 32 L CA -0.554 54.020 54.840 -0.443 0.000 0.825 32 L CB 1.022 42.622 42.059 -0.765 0.000 1.117 32 L HN 0.379 nan 8.230 nan 0.000 0.456 33 N N 1.638 120.150 118.700 -0.313 0.000 3.083 33 N HA 0.105 4.845 4.740 0.000 0.000 0.260 33 N C 0.567 176.006 175.510 -0.119 0.000 1.163 33 N CA -0.137 52.825 53.050 -0.146 0.000 1.060 33 N CB 0.089 38.559 38.487 -0.029 0.000 1.345 33 N HN 0.368 nan 8.380 nan 0.000 0.515 34 Y N 1.195 121.509 120.300 0.024 0.000 2.193 34 Y HA -0.225 4.325 4.550 0.000 0.000 0.285 34 Y C 2.256 178.169 175.900 0.022 0.000 1.166 34 Y CA 1.554 59.665 58.100 0.018 0.000 1.181 34 Y CB -0.344 38.124 38.460 0.014 0.000 0.976 34 Y HN 0.569 nan 8.280 nan 0.000 0.520 35 A N 0.212 123.141 122.820 0.182 0.000 2.121 35 A HA -0.041 4.279 4.320 0.000 0.000 0.218 35 A C 2.398 180.039 177.584 0.095 0.000 1.154 35 A CA 1.216 53.326 52.037 0.122 0.000 0.679 35 A CB -1.053 18.011 19.000 0.107 0.000 0.795 35 A HN 0.436 nan 8.150 nan 0.000 0.458 36 A N 0.083 122.956 122.820 0.088 0.000 1.978 36 A HA -0.099 4.221 4.320 0.000 0.000 0.220 36 A C 2.011 179.607 177.584 0.020 0.000 1.170 36 A CA 1.511 53.599 52.037 0.085 0.000 0.636 36 A CB -0.536 18.509 19.000 0.075 0.000 0.810 36 A HN 0.511 nan 8.150 nan 0.000 0.448 37 L N -0.586 120.651 121.223 0.022 0.000 2.376 37 L HA -0.094 4.246 4.340 0.000 0.000 0.219 37 L C 2.258 179.140 176.870 0.020 0.000 1.133 37 L CA 0.448 55.293 54.840 0.008 0.000 0.816 37 L CB -0.407 41.669 42.059 0.028 0.000 0.933 37 L HN 0.249 nan 8.230 nan 0.000 0.449 38 V N -0.527 119.411 119.914 0.041 0.000 2.346 38 V HA -0.190 3.930 4.120 0.000 0.000 0.244 38 V C 2.573 178.689 176.094 0.035 0.000 1.037 38 V CA 1.955 64.278 62.300 0.039 0.000 1.029 38 V CB -0.272 31.580 31.823 0.049 0.000 0.663 38 V HN 0.587 nan 8.190 nan 0.000 0.454 39 S N -0.527 115.201 115.700 0.047 0.000 2.439 39 S HA 0.320 4.790 4.470 0.000 0.000 0.224 39 S C 1.348 175.969 174.600 0.036 0.000 1.029 39 S CA 0.648 58.879 58.200 0.051 0.000 0.946 39 S CB 0.032 63.279 63.200 0.079 0.000 0.797 39 S HN 1.233 nan 8.310 nan 0.000 0.504 40 G N 1.121 109.926 108.800 0.009 0.000 2.750 40 G HA2 0.119 4.079 3.960 0.000 0.000 0.228 40 G HA3 0.119 4.079 3.960 0.000 0.000 0.228 40 G C 0.368 175.262 174.900 -0.011 0.000 1.367 40 G CA -0.180 44.896 45.100 -0.040 0.000 0.871 40 G HN 1.412 nan 8.290 nan 0.000 0.560 41 A N -0.023 122.777 122.820 -0.033 0.000 2.503 41 A HA 0.712 5.032 4.320 0.000 0.000 0.263 41 A C 1.464 179.099 177.584 0.085 0.000 1.258 41 A CA 1.373 53.457 52.037 0.078 0.000 0.936 41 A CB -0.237 18.733 19.000 -0.050 0.000 1.070 41 A HN 2.368 nan 8.150 nan 0.000 0.522 42 G N 1.266 110.091 108.800 0.042 0.000 2.353 42 G HA2 0.400 4.360 3.960 0.000 0.000 0.239 42 G HA3 0.400 4.360 3.960 0.000 0.000 0.239 42 G C -2.716 172.192 174.900 0.012 0.000 1.295 42 G CA -0.611 44.499 45.100 0.018 0.000 0.884 42 G HN 0.163 nan 8.290 nan 0.000 0.537 43 P HA 0.154 nan 4.420 nan 0.000 0.264 43 P C -0.222 177.042 177.300 -0.060 0.000 1.193 43 P CA 0.334 63.418 63.100 -0.028 0.000 0.763 43 P CB 0.992 32.674 31.700 -0.030 0.000 0.810 44 S N 2.029 117.674 115.700 -0.091 0.000 2.651 44 S HA 0.627 5.097 4.470 0.000 0.000 0.279 44 S C -1.069 173.396 174.600 -0.225 0.000 1.148 44 S CA -0.742 57.370 58.200 -0.147 0.000 0.837 44 S CB 1.693 64.831 63.200 -0.105 0.000 1.138 44 S HN 0.311 nan 8.310 nan 0.000 0.478 45 Q N 0.132 119.709 119.800 -0.372 0.000 2.389 45 Q HA 0.827 5.167 4.340 0.000 0.000 0.277 45 Q C -1.302 174.404 176.000 -0.490 0.000 1.082 45 Q CA -0.624 54.878 55.803 -0.502 0.000 0.810 45 Q CB 2.222 30.429 28.738 -0.885 0.000 1.374 45 Q HN 0.824 nan 8.270 nan 0.000 0.422 46 A N 0.774 123.492 122.820 -0.169 0.000 2.449 46 A HA 0.910 5.230 4.320 0.000 0.000 0.302 46 A C -1.331 176.414 177.584 0.269 0.000 1.048 46 A CA -0.595 51.505 52.037 0.106 0.000 0.708 46 A CB 1.457 20.469 19.000 0.020 0.000 1.274 46 A HN 0.724 nan 8.150 nan 0.000 0.410 47 A N 1.272 124.305 122.820 0.355 0.000 2.290 47 A HA 0.620 4.940 4.320 0.000 0.000 0.310 47 A C -0.559 176.934 177.584 -0.152 0.000 1.202 47 A CA -0.418 51.607 52.037 -0.019 0.000 0.837 47 A CB 0.410 19.251 19.000 -0.264 0.000 1.139 47 A HN 1.523 nan 8.150 nan 0.000 0.509 48 L N 2.866 123.918 121.223 -0.285 0.000 2.281 48 L HA 0.602 4.942 4.340 0.000 0.000 0.285 48 L C -1.253 175.491 176.870 -0.209 0.000 1.074 48 L CA -0.091 54.659 54.840 -0.150 0.000 0.817 48 L CB -0.022 41.888 42.059 -0.249 0.000 1.168 48 L HN 0.659 nan 8.230 nan 0.000 0.434 49 W N 4.693 126.109 121.300 0.193 0.000 2.529 49 W HA 0.723 5.383 4.660 -0.000 0.000 0.321 49 W C -0.179 176.495 176.519 0.260 0.000 1.047 49 W CA -0.834 56.622 57.345 0.185 0.000 1.216 49 W CB 1.697 31.230 29.460 0.121 0.000 1.357 49 W HN 0.704 nan 8.180 nan 0.000 0.489 50 A N 3.234 126.308 122.820 0.423 0.000 2.276 50 A HA 0.438 4.758 4.320 0.000 0.000 0.300 50 A C 0.397 178.010 177.584 0.048 0.000 1.235 50 A CA -0.533 51.577 52.037 0.123 0.000 0.867 50 A CB 0.561 19.641 19.000 0.134 0.000 1.137 50 A HN 0.847 nan 8.150 nan 0.000 0.527 51 K N 1.039 121.382 120.400 -0.095 0.000 2.374 51 K HA 0.211 4.531 4.320 0.000 0.000 0.202 51 K C -0.195 176.349 176.600 -0.095 0.000 1.040 51 K CA 0.283 56.539 56.287 -0.050 0.000 1.085 51 K CB 0.703 33.188 32.500 -0.025 0.000 0.873 51 K HN 0.560 nan 8.250 nan 0.000 0.539 52 S N 1.723 117.320 115.700 -0.172 0.000 2.536 52 S HA 0.449 4.919 4.470 0.000 0.000 0.298 52 S C -2.671 171.870 174.600 -0.099 0.000 1.083 52 S CA -1.394 56.725 58.200 -0.134 0.000 0.995 52 S CB 1.936 65.031 63.200 -0.175 0.000 1.058 52 S HN -0.025 nan 8.310 nan 0.000 0.488 53 P HA 0.615 nan 4.420 nan 0.000 0.276 53 P C 0.307 177.595 177.300 -0.020 0.000 1.252 53 P CA 0.092 63.178 63.100 -0.023 0.000 0.802 53 P CB 0.841 32.535 31.700 -0.009 0.000 1.035 54 G N -0.739 108.063 108.800 0.004 0.000 2.291 54 G HA2 0.180 4.140 3.960 0.000 0.000 0.249 54 G HA3 0.180 4.140 3.960 0.000 0.000 0.249 54 G C -1.838 173.085 174.900 0.038 0.000 1.340 54 G CA -0.485 44.626 45.100 0.018 0.000 1.017 54 G HN 0.464 nan 8.290 nan 0.000 0.470 55 V N 0.780 120.726 119.914 0.055 0.000 2.540 55 V HA 0.624 4.744 4.120 0.000 0.000 0.302 55 V C -0.113 176.044 176.094 0.105 0.000 1.035 55 V CA -0.666 61.670 62.300 0.059 0.000 0.873 55 V CB 1.504 33.345 31.823 0.031 0.000 0.992 55 V HN 0.916 nan 8.190 nan 0.000 0.428 56 L N 5.094 126.381 121.223 0.107 0.000 2.361 56 L HA 0.708 5.048 4.340 0.000 0.000 0.278 56 L C 0.220 177.121 176.870 0.052 0.000 1.113 56 L CA 0.596 55.517 54.840 0.134 0.000 0.849 56 L CB 0.328 42.444 42.059 0.095 0.000 1.155 56 L HN 0.855 nan 8.230 nan 0.000 0.452 57 A N 3.366 126.238 122.820 0.087 0.000 2.520 57 A HA 0.727 5.047 4.320 0.000 0.000 0.298 57 A C 0.367 178.059 177.584 0.180 0.000 1.051 57 A CA 0.087 52.181 52.037 0.095 0.000 0.690 57 A CB 1.480 20.526 19.000 0.076 0.000 1.281 57 A HN 1.555 nan 8.150 nan 0.000 0.402 58 G N 0.401 109.395 108.800 0.323 0.000 2.183 58 G HA2 -0.189 3.771 3.960 0.000 0.000 0.168 58 G HA3 -0.189 3.771 3.960 0.000 0.000 0.168 58 G C 0.698 175.743 174.900 0.243 0.000 1.008 58 G CA 0.523 45.877 45.100 0.423 0.000 0.677 58 G HN 0.747 nan 8.290 nan 0.000 0.498 59 Q N 0.118 119.862 119.800 -0.093 0.000 2.096 59 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 59 Q C -0.328 175.672 176.000 -0.000 0.000 0.993 59 Q CA 2.278 57.882 55.803 -0.332 0.000 0.862 59 Q CB -0.569 27.559 28.738 -1.015 0.000 0.915 59 Q HN 0.522 nan 8.270 nan 0.000 0.416 60 P HA -0.150 nan 4.420 nan 0.000 0.218 60 P C 0.661 177.819 177.300 -0.236 0.000 1.149 60 P CA 1.260 64.185 63.100 -0.293 0.000 0.817 60 P CB -0.126 31.184 31.700 -0.650 0.000 0.785 61 F N -2.257 117.719 119.950 0.044 0.000 2.163 61 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 61 F C 2.297 178.250 175.800 0.256 0.000 1.094 61 F CA 0.779 58.870 58.000 0.152 0.000 1.290 61 F CB -1.206 37.930 39.000 0.226 0.000 1.017 61 F HN -0.182 nan 8.300 nan 0.000 0.483 62 F N 1.592 121.760 119.950 0.363 0.000 2.069 62 F HA -0.266 4.261 4.527 0.000 0.000 0.298 62 F C 2.125 178.143 175.800 0.365 0.000 1.113 62 F CA 1.832 60.049 58.000 0.362 0.000 1.214 62 F CB -0.425 38.869 39.000 0.490 0.000 0.978 62 F HN -0.122 nan 8.300 nan 0.000 0.474 63 D N 0.430 121.205 120.400 0.625 0.000 2.104 63 D HA -0.208 4.432 4.640 0.000 0.000 0.194 63 D C 2.347 178.772 176.300 0.209 0.000 0.994 63 D CA 1.607 55.864 54.000 0.427 0.000 0.830 63 D CB -0.796 40.211 40.800 0.346 0.000 0.959 63 D HN 0.388 nan 8.370 nan 0.000 0.452 64 A N 0.400 123.295 122.820 0.124 0.000 1.933 64 A HA -0.143 4.177 4.320 0.000 0.000 0.218 64 A C 2.382 179.965 177.584 -0.002 0.000 1.175 64 A CA 0.944 53.001 52.037 0.032 0.000 0.628 64 A CB -0.725 18.265 19.000 -0.018 0.000 0.814 64 A HN 0.205 nan 8.150 nan 0.000 0.444 65 I N -1.806 118.750 120.570 -0.024 0.000 2.127 65 I HA -0.275 3.895 4.170 0.000 0.000 0.241 65 I C 2.285 178.229 176.117 -0.288 0.000 1.075 65 I CA 1.644 62.830 61.300 -0.190 0.000 1.334 65 I CB -0.370 37.430 38.000 -0.334 0.000 1.040 65 I HN 0.356 nan 8.210 nan 0.000 0.405 66 F N 0.265 120.152 119.950 -0.106 0.000 2.259 66 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 66 F C 2.656 178.415 175.800 -0.068 0.000 1.088 66 F CA 1.263 59.193 58.000 -0.117 0.000 1.358 66 F CB -0.651 38.254 39.000 -0.160 0.000 1.040 66 F HN -0.020 nan 8.300 nan 0.000 0.505 67 T N -0.668 113.957 114.554 0.119 0.000 2.720 67 T HA -0.213 4.137 4.350 0.000 0.000 0.268 67 T C 1.892 176.601 174.700 0.015 0.000 1.037 67 T CA 1.186 63.321 62.100 0.058 0.000 1.144 67 T CB -0.252 68.641 68.868 0.042 0.000 0.864 67 T HN 0.143 nan 8.240 nan 0.000 0.444 68 Q N 0.483 120.274 119.800 -0.015 0.000 2.364 68 Q HA 0.091 4.431 4.340 0.000 0.000 0.209 68 Q C 1.735 177.715 176.000 -0.033 0.000 0.977 68 Q CA 0.840 56.621 55.803 -0.036 0.000 0.885 68 Q CB -0.307 28.393 28.738 -0.062 0.000 0.941 68 Q HN 0.510 nan 8.270 nan 0.000 0.464 69 L N 0.469 121.679 121.223 -0.022 0.000 2.769 69 L HA 0.154 4.494 4.340 0.000 0.000 0.240 69 L C -0.240 176.627 176.870 -0.005 0.000 1.163 69 L CA -0.282 54.544 54.840 -0.023 0.000 0.962 69 L CB 0.064 42.106 42.059 -0.028 0.000 1.258 69 L HN 0.107 nan 8.230 nan 0.000 0.513 70 N N -0.325 118.380 118.700 0.009 0.000 2.740 70 N HA -0.170 4.570 4.740 0.000 0.000 0.248 70 N C -0.442 175.072 175.510 0.007 0.000 1.062 70 N CA 0.636 53.690 53.050 0.006 0.000 0.704 70 N CB -1.778 36.706 38.487 -0.006 0.000 0.968 70 N HN 0.299 nan 8.380 nan 0.000 0.547 71 C N 0.157 119.482 119.300 0.041 0.000 2.562 71 C HA 0.586 5.046 4.460 0.000 0.000 0.332 71 C C 0.477 175.465 174.990 -0.003 0.000 1.201 71 C CA -0.681 58.339 59.018 0.003 0.000 1.803 71 C CB 2.073 29.822 27.740 0.015 0.000 2.328 71 C HN 0.278 nan 8.230 nan 0.000 0.500 72 Q N 0.545 120.301 119.800 -0.074 0.000 2.365 72 Q HA 0.753 5.093 4.340 0.000 0.000 0.269 72 Q C -1.158 174.757 176.000 -0.142 0.000 1.061 72 Q CA -0.408 55.359 55.803 -0.061 0.000 0.816 72 Q CB 1.773 30.483 28.738 -0.046 0.000 1.325 72 Q HN 0.520 nan 8.270 nan 0.000 0.446 73 V N 1.199 121.044 119.914 -0.114 0.000 2.495 73 V HA 0.621 4.741 4.120 0.000 0.000 0.298 73 V C -0.691 175.221 176.094 -0.303 0.000 1.031 73 V CA -0.739 61.397 62.300 -0.274 0.000 0.871 73 V CB 2.021 33.715 31.823 -0.215 0.000 0.988 73 V HN 0.758 nan 8.190 nan 0.000 0.432 74 S N 3.613 119.042 115.700 -0.451 0.000 2.456 74 S HA 0.522 4.992 4.470 0.000 0.000 0.316 74 S C -1.034 173.114 174.600 -0.755 0.000 1.089 74 S CA -0.547 57.430 58.200 -0.373 0.000 1.101 74 S CB 0.650 63.752 63.200 -0.162 0.000 0.995 74 S HN 0.631 nan 8.310 nan 0.000 0.468 75 W N 2.618 123.717 121.300 -0.336 0.000 2.365 75 W HA 0.437 5.097 4.660 0.000 0.000 0.316 75 W C 0.169 176.535 176.519 -0.254 0.000 1.164 75 W CA -0.812 56.295 57.345 -0.397 0.000 1.204 75 W CB 0.311 29.654 29.460 -0.196 0.000 1.213 75 W HN 0.656 nan 8.180 nan 0.000 0.539 76 F N 1.632 121.675 119.950 0.155 0.000 2.731 76 F HA 0.343 4.870 4.527 -0.000 0.000 0.298 76 F C 0.355 176.210 175.800 0.091 0.000 1.106 76 F CA -0.375 57.668 58.000 0.072 0.000 1.329 76 F CB -0.504 38.488 39.000 -0.013 0.000 1.100 76 F HN -0.059 nan 8.300 nan 0.000 0.592 77 L N 1.768 123.151 121.223 0.267 0.000 2.408 77 L HA 0.464 4.804 4.340 0.000 0.000 0.268 77 L C -2.406 174.515 176.870 0.085 0.000 0.986 77 L CA -2.160 52.778 54.840 0.163 0.000 0.820 77 L CB 2.458 44.607 42.059 0.150 0.000 1.303 77 L HN -0.307 nan 8.230 nan 0.000 0.411 78 P HA 0.041 nan 4.420 nan 0.000 0.272 78 P C -0.670 176.566 177.300 -0.108 0.000 1.230 78 P CA -0.389 62.684 63.100 -0.045 0.000 0.788 78 P CB 0.714 32.403 31.700 -0.019 0.000 0.949 79 E N 0.654 120.747 120.200 -0.179 0.000 2.452 79 E HA 0.241 4.591 4.350 0.000 0.000 0.261 79 E C 1.341 177.886 176.600 -0.091 0.000 0.987 79 E CA 1.611 57.908 56.400 -0.171 0.000 0.926 79 E CB -0.749 28.860 29.700 -0.152 0.000 0.934 79 E HN 0.769 nan 8.360 nan 0.000 0.452 80 G N 2.928 111.685 108.800 -0.071 0.000 2.179 80 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 80 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 80 G C 0.330 175.220 174.900 -0.017 0.000 0.977 80 G CA 0.269 45.341 45.100 -0.046 0.000 0.641 80 G HN 0.602 nan 8.290 nan 0.000 0.533 81 S N 1.324 117.021 115.700 -0.005 0.000 2.568 81 S HA 0.387 4.857 4.470 0.000 0.000 0.282 81 S C 0.768 175.390 174.600 0.036 0.000 1.338 81 S CA -0.175 58.037 58.200 0.020 0.000 1.045 81 S CB 0.769 63.992 63.200 0.039 0.000 0.873 81 S HN 0.332 nan 8.310 nan 0.000 0.516 82 K N 2.446 122.867 120.400 0.035 0.000 2.451 82 K HA 0.174 4.494 4.320 0.000 0.000 0.280 82 K C -0.399 176.234 176.600 0.055 0.000 1.020 82 K CA 0.238 56.549 56.287 0.039 0.000 1.008 82 K CB 0.086 32.604 32.500 0.030 0.000 0.917 82 K HN 0.493 nan 8.250 nan 0.000 0.478 83 L N 3.161 124.418 121.223 0.057 0.000 2.272 83 L HA 0.297 4.637 4.340 0.000 0.000 0.289 83 L C -0.285 176.610 176.870 0.043 0.000 1.032 83 L CA -0.979 53.900 54.840 0.065 0.000 0.810 83 L CB 1.325 43.423 42.059 0.066 0.000 1.205 83 L HN 0.119 nan 8.230 nan 0.000 0.422 84 V N 4.825 124.771 119.914 0.054 0.000 2.304 84 V HA 0.316 4.436 4.120 0.000 0.000 0.278 84 V C -1.955 174.172 176.094 0.055 0.000 1.018 84 V CA -1.578 60.748 62.300 0.044 0.000 0.814 84 V CB 1.167 33.016 31.823 0.043 0.000 1.021 84 V HN 0.596 nan 8.190 nan 0.000 0.440 85 P HA 0.223 nan 4.420 nan 0.000 0.271 85 P C -0.527 176.804 177.300 0.052 0.000 1.218 85 P CA -0.082 63.047 63.100 0.048 0.000 0.780 85 P CB 1.218 32.922 31.700 0.008 0.000 0.901 86 V N 2.112 122.069 119.914 0.072 0.000 2.383 86 V HA 0.513 4.633 4.120 0.000 0.000 0.275 86 V C 0.608 176.868 176.094 0.277 0.000 1.036 86 V CA -0.474 61.909 62.300 0.137 0.000 0.889 86 V CB 0.521 32.371 31.823 0.046 0.000 0.985 86 V HN 0.753 nan 8.190 nan 0.000 0.459 87 A N 5.330 128.343 122.820 0.320 0.000 2.330 87 A HA 0.698 5.018 4.320 0.000 0.000 0.327 87 A C -0.007 177.734 177.584 0.262 0.000 1.155 87 A CA -0.821 51.382 52.037 0.276 0.000 0.803 87 A CB 0.815 19.921 19.000 0.177 0.000 1.208 87 A HN 0.801 nan 8.150 nan 0.000 0.477 88 R N 2.739 123.273 120.500 0.057 0.000 2.248 88 R HA 0.413 4.753 4.340 0.000 0.000 0.328 88 R C -0.287 176.029 176.300 0.026 0.000 1.067 88 R CA -0.140 55.780 56.100 -0.301 0.000 0.924 88 R CB 0.622 30.667 30.300 -0.426 0.000 1.013 88 R HN 0.516 nan 8.270 nan 0.000 0.454 89 V N 3.227 123.119 119.914 -0.037 0.000 3.212 89 V HA 0.346 4.466 4.120 0.000 0.000 0.244 89 V C 0.266 176.207 176.094 -0.256 0.000 1.151 89 V CA 1.086 63.410 62.300 0.040 0.000 1.119 89 V CB 0.669 32.563 31.823 0.118 0.000 0.838 89 V HN 0.881 nan 8.190 nan 0.000 0.470 90 A N -0.348 122.092 122.820 -0.633 0.000 2.566 90 A HA 0.694 5.014 4.320 0.000 0.000 0.290 90 A C -1.360 175.681 177.584 -0.906 0.000 1.071 90 A CA -0.446 50.840 52.037 -1.252 0.000 0.658 90 A CB 1.544 19.666 19.000 -1.465 0.000 1.285 90 A HN 0.136 nan 8.150 nan 0.000 0.427 91 E N 0.416 120.099 120.200 -0.862 0.000 2.222 91 E HA 0.654 5.004 4.350 0.000 0.000 0.267 91 E C -1.718 174.662 176.600 -0.366 0.000 0.884 91 E CA -0.590 55.620 56.400 -0.317 0.000 0.764 91 E CB 2.040 31.762 29.700 0.037 0.000 1.169 91 E HN 0.526 nan 8.360 nan 0.000 0.413 92 V N 4.167 123.909 119.914 -0.286 0.000 2.555 92 V HA 0.568 4.688 4.120 0.000 0.000 0.302 92 V C -0.301 175.617 176.094 -0.293 0.000 1.038 92 V CA -0.760 61.304 62.300 -0.392 0.000 0.887 92 V CB 1.679 33.100 31.823 -0.669 0.000 0.991 92 V HN 0.681 nan 8.190 nan 0.000 0.434 93 R N 2.138 122.483 120.500 -0.258 0.000 2.686 93 R HA 0.876 5.216 4.340 0.000 0.000 0.286 93 R C -0.042 176.163 176.300 -0.159 0.000 0.969 93 R CA -0.518 55.471 56.100 -0.185 0.000 0.898 93 R CB 2.394 32.619 30.300 -0.125 0.000 1.183 93 R HN 1.055 nan 8.270 nan 0.000 0.456 94 G N 1.894 110.619 108.800 -0.125 0.000 2.324 94 G HA2 0.180 4.140 3.960 0.000 0.000 0.293 94 G HA3 0.180 4.140 3.960 0.000 0.000 0.293 94 G C -3.176 171.688 174.900 -0.061 0.000 1.297 94 G CA -1.016 44.034 45.100 -0.084 0.000 0.853 94 G HN 0.260 nan 8.290 nan 0.000 0.535 95 P HA 0.351 nan 4.420 nan 0.000 0.266 95 P C 1.010 178.325 177.300 0.023 0.000 1.195 95 P CA 0.735 63.855 63.100 0.034 0.000 0.768 95 P CB 1.148 32.911 31.700 0.104 0.000 0.838 96 A N 4.032 126.906 122.820 0.089 0.000 1.892 96 A HA -0.265 4.055 4.320 0.000 0.000 0.218 96 A C 1.962 179.600 177.584 0.090 0.000 1.188 96 A CA 2.052 54.129 52.037 0.068 0.000 0.631 96 A CB -1.769 17.274 19.000 0.070 0.000 0.822 96 A HN 0.788 nan 8.150 nan 0.000 0.447 97 H N -1.053 118.026 119.070 0.014 0.000 2.423 97 H HA -0.097 4.459 4.556 0.000 0.000 0.297 97 H C 2.120 177.470 175.328 0.036 0.000 1.075 97 H CA 1.614 57.675 56.048 0.023 0.000 1.342 97 H CB -1.313 28.457 29.762 0.013 0.000 1.395 97 H HN 0.436 nan 8.280 nan 0.000 0.530 98 C N 1.216 120.166 119.300 -0.582 0.000 2.446 98 C HA 0.018 4.478 4.460 0.000 0.000 0.277 98 C C 3.288 178.261 174.990 -0.029 0.000 1.275 98 C CA 0.391 59.203 59.018 -0.343 0.000 1.727 98 C CB -1.046 26.495 27.740 -0.333 0.000 2.010 98 C HN 0.445 nan 8.230 nan 0.000 0.486 99 L N 0.503 121.730 121.223 0.006 0.000 2.012 99 L HA -0.181 4.159 4.340 0.000 0.000 0.210 99 L C 2.489 179.463 176.870 0.174 0.000 1.073 99 L CA 1.567 56.474 54.840 0.112 0.000 0.748 99 L CB -0.619 41.423 42.059 -0.027 0.000 0.891 99 L HN 0.394 nan 8.230 nan 0.000 0.431 100 L N -0.952 120.324 121.223 0.090 0.000 2.240 100 L HA -0.156 4.184 4.340 0.000 0.000 0.211 100 L C 2.438 179.350 176.870 0.071 0.000 1.106 100 L CA 0.229 55.125 54.840 0.092 0.000 0.793 100 L CB -0.313 41.796 42.059 0.083 0.000 0.927 100 L HN 0.266 nan 8.230 nan 0.000 0.446 101 L N 0.318 121.565 121.223 0.041 0.000 2.109 101 L HA 0.015 4.355 4.340 0.000 0.000 0.207 101 L C 2.195 179.040 176.870 -0.042 0.000 1.086 101 L CA 1.881 56.723 54.840 0.004 0.000 0.760 101 L CB -0.807 41.239 42.059 -0.021 0.000 0.910 101 L HN 0.073 nan 8.230 nan 0.000 0.437 102 G N -1.440 107.320 108.800 -0.067 0.000 2.551 102 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 102 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 102 G C 1.368 176.108 174.900 -0.266 0.000 1.137 102 G CA 0.479 45.370 45.100 -0.349 0.000 0.798 102 G HN 0.515 nan 8.290 nan 0.000 0.536 103 E N 0.547 120.775 120.200 0.047 0.000 2.048 103 E HA -0.293 4.057 4.350 0.000 0.000 0.202 103 E C 2.459 179.096 176.600 0.061 0.000 1.021 103 E CA 1.499 57.987 56.400 0.146 0.000 0.825 103 E CB -0.090 29.706 29.700 0.161 0.000 0.756 103 E HN 0.276 nan 8.360 nan 0.000 0.454 104 R N 0.180 120.697 120.500 0.029 0.000 2.066 104 R HA -0.089 4.251 4.340 0.000 0.000 0.232 104 R C 2.333 178.621 176.300 -0.021 0.000 1.131 104 R CA 1.556 57.670 56.100 0.023 0.000 0.955 104 R CB -0.724 29.585 30.300 0.015 0.000 0.851 104 R HN 0.161 nan 8.270 nan 0.000 0.432 105 V N 0.846 120.721 119.914 -0.065 0.000 2.343 105 V HA -0.231 3.889 4.120 0.000 0.000 0.247 105 V C 2.343 178.377 176.094 -0.101 0.000 1.051 105 V CA 2.012 64.255 62.300 -0.095 0.000 1.036 105 V CB -0.940 30.853 31.823 -0.050 0.000 0.654 105 V HN 0.554 nan 8.190 nan 0.000 0.451 106 A N -0.294 122.427 122.820 -0.164 0.000 1.898 106 A HA -0.132 4.188 4.320 0.000 0.000 0.216 106 A C 2.202 179.861 177.584 0.126 0.000 1.181 106 A CA 1.737 53.671 52.037 -0.171 0.000 0.620 106 A CB -0.514 18.092 19.000 -0.657 0.000 0.819 106 A HN 0.503 nan 8.150 nan 0.000 0.442 107 L N -0.256 121.060 121.223 0.154 0.000 2.046 107 L HA -0.199 4.141 4.340 0.000 0.000 0.208 107 L C 2.298 179.265 176.870 0.162 0.000 1.077 107 L CA 1.203 56.179 54.840 0.226 0.000 0.747 107 L CB -0.728 41.475 42.059 0.240 0.000 0.896 107 L HN 0.343 nan 8.230 nan 0.000 0.432 108 N N -0.426 118.309 118.700 0.059 0.000 2.104 108 N HA -0.146 4.594 4.740 0.000 0.000 0.190 108 N C 1.851 177.354 175.510 -0.013 0.000 1.024 108 N CA 1.901 54.942 53.050 -0.014 0.000 0.853 108 N CB -0.604 37.803 38.487 -0.134 0.000 1.008 108 N HN 0.292 nan 8.380 nan 0.000 0.424 109 T N 1.529 116.072 114.554 -0.019 0.000 2.701 109 T HA -0.061 4.289 4.350 0.000 0.000 0.263 109 T C 2.010 176.804 174.700 0.156 0.000 1.040 109 T CA 0.514 62.644 62.100 0.049 0.000 1.147 109 T CB -0.431 68.426 68.868 -0.019 0.000 0.865 109 T HN 0.047 nan 8.240 nan 0.000 0.426 110 L N 1.331 122.664 121.223 0.184 0.000 2.046 110 L HA 0.027 4.367 4.340 0.000 0.000 0.208 110 L C 2.645 179.634 176.870 0.199 0.000 1.077 110 L CA 1.742 56.649 54.840 0.111 0.000 0.747 110 L CB -0.955 41.025 42.059 -0.131 0.000 0.896 110 L HN 0.251 nan 8.230 nan 0.000 0.432 111 A N -0.593 122.408 122.820 0.303 0.000 1.883 111 A HA -0.246 4.074 4.320 0.000 0.000 0.217 111 A C 2.440 180.191 177.584 0.279 0.000 1.186 111 A CA 2.044 54.346 52.037 0.443 0.000 0.624 111 A CB -0.500 18.704 19.000 0.340 0.000 0.822 111 A HN 0.482 nan 8.150 nan 0.000 0.444 112 R N -1.673 118.950 120.500 0.205 0.000 2.075 112 R HA -0.059 4.281 4.340 0.000 0.000 0.226 112 R C 2.369 178.784 176.300 0.192 0.000 1.114 112 R CA 1.162 57.374 56.100 0.187 0.000 0.972 112 R CB -0.827 29.604 30.300 0.219 0.000 0.869 112 R HN 0.635 nan 8.270 nan 0.000 0.437 113 C N 0.365 119.777 119.300 0.186 0.000 2.413 113 C HA -0.112 4.348 4.460 0.000 0.000 0.276 113 C C 2.682 177.768 174.990 0.159 0.000 1.236 113 C CA 1.443 60.548 59.018 0.145 0.000 1.735 113 C CB -0.738 27.101 27.740 0.164 0.000 2.031 113 C HN 0.463 nan 8.230 nan 0.000 0.474 114 S N 0.201 116.028 115.700 0.211 0.000 2.383 114 S HA -0.015 4.455 4.470 0.000 0.000 0.227 114 S C 1.983 176.678 174.600 0.159 0.000 1.026 114 S CA 1.323 59.655 58.200 0.220 0.000 0.981 114 S CB -0.706 62.736 63.200 0.404 0.000 0.818 114 S HN 0.831 nan 8.310 nan 0.000 0.472 115 G N 1.708 110.602 108.800 0.155 0.000 2.418 115 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 115 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 115 G C 1.332 176.276 174.900 0.075 0.000 1.158 115 G CA 0.684 45.843 45.100 0.098 0.000 0.771 115 G HN 0.484 nan 8.290 nan 0.000 0.545 116 I N 1.252 121.871 120.570 0.082 0.000 2.202 116 I HA -0.113 4.057 4.170 0.000 0.000 0.242 116 I C 3.290 179.432 176.117 0.042 0.000 1.091 116 I CA 0.890 62.226 61.300 0.059 0.000 1.368 116 I CB -0.211 37.827 38.000 0.063 0.000 1.058 116 I HN 0.233 nan 8.210 nan 0.000 0.410 117 A N 0.254 123.100 122.820 0.043 0.000 1.908 117 A HA -0.216 4.104 4.320 0.000 0.000 0.218 117 A C 2.480 180.077 177.584 0.022 0.000 1.181 117 A CA 2.320 54.368 52.037 0.018 0.000 0.627 117 A CB -0.758 18.249 19.000 0.012 0.000 0.818 117 A HN 0.411 nan 8.150 nan 0.000 0.445 118 S N -0.024 115.699 115.700 0.039 0.000 2.356 118 S HA -0.048 4.422 4.470 0.000 0.000 0.223 118 S C 2.316 176.930 174.600 0.024 0.000 1.032 118 S CA 1.234 59.453 58.200 0.032 0.000 1.005 118 S CB -0.522 62.700 63.200 0.036 0.000 0.867 118 S HN 0.819 nan 8.310 nan 0.000 0.449 119 A N 1.691 124.527 122.820 0.026 0.000 1.902 119 A HA 0.137 4.457 4.320 0.000 0.000 0.217 119 A C 2.379 179.974 177.584 0.018 0.000 1.181 119 A CA 1.680 53.729 52.037 0.021 0.000 0.623 119 A CB -1.145 17.867 19.000 0.021 0.000 0.818 119 A HN 0.511 nan 8.150 nan 0.000 0.443 120 A N -0.054 122.777 122.820 0.017 0.000 1.877 120 A HA 0.123 4.443 4.320 0.000 0.000 0.216 120 A C 2.516 180.109 177.584 0.016 0.000 1.186 120 A CA 2.235 54.281 52.037 0.015 0.000 0.620 120 A CB -1.062 17.941 19.000 0.005 0.000 0.822 120 A HN 1.087 nan 8.150 nan 0.000 0.443 121 A N -0.266 122.560 122.820 0.011 0.000 1.933 121 A HA 0.174 4.494 4.320 0.000 0.000 0.218 121 A C 2.492 180.088 177.584 0.020 0.000 1.175 121 A CA 2.049 54.093 52.037 0.012 0.000 0.628 121 A CB -0.968 18.037 19.000 0.008 0.000 0.814 121 A HN 1.056 nan 8.150 nan 0.000 0.444 122 A N -0.071 122.761 122.820 0.021 0.000 1.902 122 A HA 0.151 4.471 4.320 0.000 0.000 0.217 122 A C 2.515 180.116 177.584 0.029 0.000 1.181 122 A CA 2.132 54.182 52.037 0.023 0.000 0.623 122 A CB -1.028 17.983 19.000 0.019 0.000 0.818 122 A HN 1.033 nan 8.150 nan 0.000 0.443 123 A N -0.578 122.260 122.820 0.030 0.000 1.877 123 A HA -0.001 4.319 4.320 0.000 0.000 0.216 123 A C 2.231 179.853 177.584 0.064 0.000 1.186 123 A CA 1.781 53.840 52.037 0.037 0.000 0.620 123 A CB -1.015 18.002 19.000 0.029 0.000 0.822 123 A HN 0.403 nan 8.150 nan 0.000 0.443 124 V N 0.279 120.231 119.914 0.064 0.000 2.332 124 V HA -0.270 3.850 4.120 0.000 0.000 0.248 124 V C 2.647 178.790 176.094 0.082 0.000 1.055 124 V CA 2.527 64.877 62.300 0.083 0.000 1.038 124 V CB -0.749 31.102 31.823 0.047 0.000 0.651 124 V HN 0.756 nan 8.190 nan 0.000 0.450 125 E N 0.921 121.154 120.200 0.056 0.000 2.077 125 E HA -0.176 4.174 4.350 0.000 0.000 0.193 125 E C 2.104 178.739 176.600 0.059 0.000 0.989 125 E CA 1.784 58.214 56.400 0.050 0.000 0.800 125 E CB -0.531 29.189 29.700 0.034 0.000 0.746 125 E HN 0.500 nan 8.360 nan 0.000 0.452 126 A N 0.797 123.651 122.820 0.057 0.000 1.902 126 A HA -0.007 4.313 4.320 0.000 0.000 0.217 126 A C 2.456 180.086 177.584 0.077 0.000 1.181 126 A CA 2.092 54.162 52.037 0.054 0.000 0.623 126 A CB -1.033 17.991 19.000 0.040 0.000 0.818 126 A HN 0.400 nan 8.150 nan 0.000 0.443 127 A N -0.324 122.565 122.820 0.116 0.000 1.902 127 A HA -0.168 4.152 4.320 0.000 0.000 0.217 127 A C 2.270 179.996 177.584 0.236 0.000 1.181 127 A CA 1.725 53.887 52.037 0.207 0.000 0.623 127 A CB -0.508 18.716 19.000 0.373 0.000 0.818 127 A HN 0.546 nan 8.150 nan 0.000 0.443 128 R N -0.579 120.023 120.500 0.170 0.000 2.081 128 R HA -0.108 4.232 4.340 0.000 0.000 0.235 128 R C 2.216 178.573 176.300 0.095 0.000 1.131 128 R CA 1.483 57.657 56.100 0.123 0.000 0.960 128 R CB -0.671 29.676 30.300 0.078 0.000 0.856 128 R HN 0.464 nan 8.270 nan 0.000 0.436 129 G N -0.317 108.530 108.800 0.078 0.000 2.448 129 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 129 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 129 G C 1.253 176.188 174.900 0.058 0.000 1.127 129 G CA 0.660 45.794 45.100 0.056 0.000 0.766 129 G HN 0.461 nan 8.290 nan 0.000 0.552 130 A N -0.362 122.505 122.820 0.079 0.000 2.251 130 A HA 0.479 4.799 4.320 0.000 0.000 0.209 130 A C 1.973 179.617 177.584 0.100 0.000 1.187 130 A CA 1.195 53.276 52.037 0.072 0.000 0.823 130 A CB -0.404 18.631 19.000 0.059 0.000 0.846 130 A HN 1.533 nan 8.150 nan 0.000 0.486 131 G N -2.425 106.444 108.800 0.115 0.000 2.143 131 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 131 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 131 G C -0.160 174.842 174.900 0.169 0.000 0.991 131 G CA 0.281 45.443 45.100 0.105 0.000 0.689 131 G HN 0.705 nan 8.290 nan 0.000 0.522 132 W N 1.491 122.793 121.300 0.002 0.000 2.365 132 W HA 0.588 5.248 4.660 -0.000 0.000 0.316 132 W C 1.398 177.927 176.519 0.017 0.000 1.164 132 W CA 0.197 57.545 57.345 0.006 0.000 1.204 132 W CB 1.244 30.718 29.460 0.024 0.000 1.213 132 W HN 0.364 nan 8.180 nan 0.000 0.539 133 T N 1.641 115.914 114.554 -0.468 0.000 3.092 133 T HA 0.350 4.700 4.350 0.000 0.000 0.258 133 T C 0.718 174.971 174.700 -0.744 0.000 1.031 133 T CA 0.073 61.911 62.100 -0.437 0.000 0.925 133 T CB -0.198 68.517 68.868 -0.256 0.000 1.036 133 T HN 0.445 nan 8.240 nan 0.000 0.544 134 G N 0.372 108.126 108.800 -1.744 0.000 2.553 134 G HA2 0.464 4.424 3.960 0.000 0.000 0.278 134 G HA3 0.464 4.424 3.960 0.000 0.000 0.278 134 G C -1.000 173.331 174.900 -0.948 0.000 1.349 134 G CA -0.849 43.200 45.100 -1.752 0.000 1.037 134 G HN 0.669 nan 8.290 nan 0.000 0.508 135 H N -1.428 117.334 119.070 -0.513 0.000 2.481 135 H HA 0.361 4.917 4.556 0.000 0.000 0.333 135 H C -0.439 175.006 175.328 0.195 0.000 1.066 135 H CA -1.053 54.937 56.048 -0.096 0.000 1.209 135 H CB 1.986 31.695 29.762 -0.088 0.000 1.445 135 H HN 0.162 nan 8.280 nan 0.000 0.488 136 V N 2.696 122.817 119.914 0.344 0.000 2.637 136 V HA 0.371 4.491 4.120 0.000 0.000 0.296 136 V C 0.395 176.546 176.094 0.095 0.000 1.046 136 V CA -0.018 62.419 62.300 0.229 0.000 1.066 136 V CB 0.773 32.699 31.823 0.172 0.000 0.968 136 V HN 0.903 nan 8.190 nan 0.000 0.483 137 A N 3.671 126.510 122.820 0.032 0.000 2.498 137 A HA 0.906 5.226 4.320 0.000 0.000 0.298 137 A C 0.114 177.710 177.584 0.021 0.000 1.075 137 A CA -0.051 51.975 52.037 -0.018 0.000 0.714 137 A CB 1.723 20.574 19.000 -0.250 0.000 1.299 137 A HN 0.985 nan 8.150 nan 0.000 0.407 138 G N -0.568 108.273 108.800 0.069 0.000 2.531 138 G HA2 0.695 4.655 3.960 0.000 0.000 0.281 138 G HA3 0.695 4.655 3.960 0.000 0.000 0.281 138 G C 0.101 175.069 174.900 0.115 0.000 1.382 138 G CA 0.288 45.431 45.100 0.072 0.000 1.045 138 G HN 1.640 nan 8.290 nan 0.000 0.533 139 T N -4.020 110.579 114.554 0.075 0.000 2.681 139 T HA 0.425 4.775 4.350 0.000 0.000 0.296 139 T C 0.481 175.188 174.700 0.012 0.000 1.157 139 T CA -0.815 61.325 62.100 0.067 0.000 1.025 139 T CB 1.750 70.646 68.868 0.046 0.000 1.441 139 T HN 0.284 nan 8.240 nan 0.000 0.504 140 R N -0.009 120.488 120.500 -0.004 0.000 2.335 140 R HA 0.199 4.539 4.340 0.000 0.000 0.223 140 R C 0.275 176.559 176.300 -0.027 0.000 0.940 140 R CA 0.041 56.116 56.100 -0.041 0.000 1.086 140 R CB -0.111 30.168 30.300 -0.036 0.000 1.073 140 R HN 0.416 nan 8.270 nan 0.000 0.504 141 K N 1.565 121.960 120.400 -0.008 0.000 2.737 141 K HA 0.026 4.346 4.320 0.000 0.000 0.251 141 K C -0.155 176.445 176.600 0.001 0.000 1.280 141 K CA 0.038 56.324 56.287 -0.002 0.000 1.219 141 K CB 0.290 32.792 32.500 0.003 0.000 1.587 141 K HN 0.107 nan 8.250 nan 0.000 0.279 142 T N -2.859 111.692 114.554 -0.005 0.000 2.950 142 T HA 0.267 4.617 4.350 0.000 0.000 0.288 142 T C 0.350 175.071 174.700 0.035 0.000 1.035 142 T CA -0.924 61.184 62.100 0.013 0.000 1.028 142 T CB 1.528 70.383 68.868 -0.021 0.000 1.109 142 T HN -0.018 nan 8.240 nan 0.000 0.514 143 T N 3.884 118.485 114.554 0.079 0.000 2.834 143 T HA 0.293 4.643 4.350 0.000 0.000 0.298 143 T C -2.348 172.407 174.700 0.093 0.000 0.966 143 T CA -0.462 61.681 62.100 0.073 0.000 1.141 143 T CB -0.032 68.879 68.868 0.072 0.000 0.905 143 T HN 0.457 nan 8.240 nan 0.000 0.535 144 P HA 0.138 nan 4.420 nan 0.000 0.261 144 P C 1.128 178.492 177.300 0.107 0.000 1.173 144 P CA 0.997 64.133 63.100 0.061 0.000 0.760 144 P CB 0.169 31.892 31.700 0.037 0.000 0.783 145 G N 2.326 111.204 108.800 0.130 0.000 2.225 145 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 145 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 145 G C 0.474 175.566 174.900 0.319 0.000 0.988 145 G CA -0.051 45.165 45.100 0.194 0.000 0.625 145 G HN 0.517 nan 8.290 nan 0.000 0.527 146 F N 1.202 121.194 119.950 0.069 0.000 2.654 146 F HA 0.470 4.997 4.527 0.000 0.000 0.303 146 F C 1.911 177.729 175.800 0.031 0.000 1.099 146 F CA 0.182 58.217 58.000 0.059 0.000 1.270 146 F CB 0.068 39.050 39.000 -0.031 0.000 1.024 146 F HN 0.169 nan 8.300 nan 0.000 0.548 147 R N -0.141 120.389 120.500 0.050 0.000 2.096 147 R HA -0.164 4.176 4.340 0.000 0.000 0.235 147 R C 2.019 178.295 176.300 -0.041 0.000 1.127 147 R CA 1.718 57.781 56.100 -0.061 0.000 0.968 147 R CB -0.416 29.777 30.300 -0.179 0.000 0.861 147 R HN 0.388 nan 8.270 nan 0.000 0.440 148 L N 0.515 121.777 121.223 0.065 0.000 2.042 148 L HA -0.162 4.178 4.340 0.000 0.000 0.210 148 L C 2.067 178.970 176.870 0.055 0.000 1.076 148 L CA 1.582 56.540 54.840 0.196 0.000 0.749 148 L CB -0.294 41.908 42.059 0.238 0.000 0.893 148 L HN 0.042 nan 8.230 nan 0.000 0.432 149 V N -0.529 119.136 119.914 -0.414 0.000 2.379 149 V HA -0.229 3.891 4.120 0.000 0.000 0.245 149 V C 2.432 178.341 176.094 -0.308 0.000 1.044 149 V CA 1.881 63.725 62.300 -0.760 0.000 1.036 149 V CB -0.627 30.178 31.823 -1.695 0.000 0.664 149 V HN 0.489 nan 8.190 nan 0.000 0.453 150 E N -0.053 119.971 120.200 -0.293 0.000 2.072 150 E HA -0.191 4.159 4.350 0.000 0.000 0.191 150 E C 2.298 178.913 176.600 0.026 0.000 0.985 150 E CA 0.918 57.275 56.400 -0.071 0.000 0.801 150 E CB -0.142 29.551 29.700 -0.011 0.000 0.750 150 E HN 0.429 nan 8.360 nan 0.000 0.452 151 K N 0.533 120.974 120.400 0.069 0.000 2.057 151 K HA -0.149 4.171 4.320 0.000 0.000 0.206 151 K C 2.064 178.771 176.600 0.180 0.000 1.050 151 K CA 0.914 57.287 56.287 0.143 0.000 0.935 151 K CB -0.579 32.077 32.500 0.259 0.000 0.715 151 K HN 0.231 nan 8.250 nan 0.000 0.439 152 Y N 1.638 122.012 120.300 0.122 0.000 2.165 152 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 152 Y C 2.228 178.186 175.900 0.097 0.000 1.155 152 Y CA 1.906 60.091 58.100 0.142 0.000 1.164 152 Y CB -0.700 37.929 38.460 0.282 0.000 0.978 152 Y HN 0.098 nan 8.280 nan 0.000 0.513 153 G N 0.500 109.357 108.800 0.095 0.000 2.446 153 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 153 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 153 G C 1.705 176.569 174.900 -0.060 0.000 1.168 153 G CA 1.275 46.374 45.100 -0.002 0.000 0.771 153 G HN 0.466 nan 8.290 nan 0.000 0.551 154 L N -0.129 121.084 121.223 -0.017 0.000 2.012 154 L HA -0.097 4.243 4.340 0.000 0.000 0.210 154 L C 2.965 179.800 176.870 -0.057 0.000 1.073 154 L CA 0.800 55.631 54.840 -0.015 0.000 0.748 154 L CB -0.452 41.621 42.059 0.023 0.000 0.891 154 L HN 0.200 nan 8.230 nan 0.000 0.431 155 L N -1.097 120.071 121.223 -0.093 0.000 2.046 155 L HA -0.205 4.135 4.340 0.000 0.000 0.208 155 L C 2.516 179.269 176.870 -0.196 0.000 1.077 155 L CA 0.907 55.668 54.840 -0.131 0.000 0.747 155 L CB -0.565 41.414 42.059 -0.133 0.000 0.896 155 L HN 0.064 nan 8.230 nan 0.000 0.432 156 V N 0.181 119.908 119.914 -0.312 0.000 2.407 156 V HA -0.206 3.914 4.120 0.000 0.000 0.248 156 V C 2.447 178.459 176.094 -0.137 0.000 1.055 156 V CA 1.919 64.056 62.300 -0.271 0.000 1.049 156 V CB -1.156 30.465 31.823 -0.338 0.000 0.662 156 V HN 0.591 nan 8.190 nan 0.000 0.455 157 G N -0.933 107.807 108.800 -0.099 0.000 2.679 157 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 157 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 157 G C 1.259 176.132 174.900 -0.044 0.000 1.137 157 G CA 0.760 45.831 45.100 -0.049 0.000 0.787 157 G HN 1.019 nan 8.290 nan 0.000 0.534 158 G N -1.665 107.096 108.800 -0.065 0.000 2.157 158 G HA2 0.145 4.105 3.960 0.000 0.000 0.239 158 G HA3 0.145 4.105 3.960 0.000 0.000 0.239 158 G C 0.404 175.268 174.900 -0.061 0.000 0.982 158 G CA 0.286 45.346 45.100 -0.065 0.000 0.650 158 G HN 1.310 nan 8.290 nan 0.000 0.527 159 A N -0.170 122.625 122.820 -0.041 0.000 2.279 159 A HA 0.963 5.283 4.320 0.000 0.000 0.303 159 A C 0.760 178.329 177.584 -0.025 0.000 1.108 159 A CA 0.626 52.651 52.037 -0.020 0.000 0.830 159 A CB 0.972 19.978 19.000 0.009 0.000 1.106 159 A HN 2.033 nan 8.150 nan 0.000 0.493 160 A N 0.694 123.510 122.820 -0.006 0.000 2.401 160 A HA 0.471 4.791 4.320 0.000 0.000 0.259 160 A C 1.386 179.026 177.584 0.094 0.000 1.103 160 A CA 0.224 52.282 52.037 0.035 0.000 0.789 160 A CB -0.100 18.942 19.000 0.070 0.000 1.035 160 A HN 1.641 nan 8.150 nan 0.000 0.491 161 S N 1.874 117.647 115.700 0.122 0.000 2.368 161 S HA -0.051 4.419 4.470 0.000 0.000 0.224 161 S C 1.050 175.796 174.600 0.242 0.000 1.029 161 S CA 1.318 59.619 58.200 0.168 0.000 0.988 161 S CB -0.643 62.680 63.200 0.205 0.000 0.838 161 S HN 1.365 nan 8.310 nan 0.000 0.462 162 H N 1.478 120.611 119.070 0.105 0.000 1.452 162 H HA -0.190 4.366 4.556 0.000 0.000 0.090 162 H C -0.425 174.969 175.328 0.111 0.000 0.900 162 H CA 1.030 57.136 56.048 0.096 0.000 1.901 162 H CB -1.026 28.785 29.762 0.081 0.000 2.257 162 H HN 0.476 nan 8.280 nan 0.000 0.961 163 R N 0.920 121.312 120.500 -0.180 0.000 2.446 163 R HA 0.041 4.381 4.340 0.000 0.000 0.314 163 R C 0.493 176.812 176.300 0.032 0.000 1.003 163 R CA 0.776 56.799 56.100 -0.128 0.000 1.018 163 R CB -0.172 30.029 30.300 -0.166 0.000 0.945 163 R HN 0.424 nan 8.270 nan 0.000 0.419 164 Y N 2.471 122.758 120.300 -0.021 0.000 2.301 164 Y HA -0.072 4.478 4.550 -0.000 0.000 0.295 164 Y C 0.394 176.302 175.900 0.013 0.000 1.126 164 Y CA 1.374 59.482 58.100 0.012 0.000 1.154 164 Y CB 0.603 39.075 38.460 0.019 0.000 1.075 164 Y HN 0.742 nan 8.280 nan 0.000 0.534 165 D N -2.451 118.046 120.400 0.161 0.000 2.759 165 D HA 0.133 4.773 4.640 0.000 0.000 0.321 165 D C -0.209 176.128 176.300 0.062 0.000 1.267 165 D CA -0.523 53.533 54.000 0.093 0.000 0.933 165 D CB 0.067 40.979 40.800 0.186 0.000 1.431 165 D HN 0.029 nan 8.370 nan 0.000 0.504 166 L N -0.165 121.087 121.223 0.048 0.000 2.622 166 L HA 0.272 4.612 4.340 0.000 0.000 0.233 166 L C 1.762 178.649 176.870 0.028 0.000 1.156 166 L CA 1.016 55.875 54.840 0.031 0.000 0.866 166 L CB -0.258 41.822 42.059 0.034 0.000 0.980 166 L HN 0.690 nan 8.230 nan 0.000 0.448 167 G N -1.261 107.565 108.800 0.043 0.000 3.126 167 G HA2 0.101 4.061 3.960 0.000 0.000 0.224 167 G HA3 0.101 4.061 3.960 0.000 0.000 0.224 167 G C 1.306 176.220 174.900 0.023 0.000 1.142 167 G CA 0.498 45.617 45.100 0.031 0.000 0.759 167 G HN 0.391 nan 8.290 nan 0.000 0.550 168 G N 0.441 109.257 108.800 0.027 0.000 2.437 168 G HA2 0.380 4.340 3.960 0.000 0.000 0.212 168 G HA3 0.380 4.340 3.960 0.000 0.000 0.212 168 G C 0.634 175.528 174.900 -0.010 0.000 1.174 168 G CA 0.808 45.919 45.100 0.017 0.000 0.811 168 G HN 0.571 nan 8.290 nan 0.000 0.537 169 L N -2.044 119.162 121.223 -0.029 0.000 2.469 169 L HA 0.768 5.108 4.340 0.000 0.000 0.256 169 L C -1.241 175.596 176.870 -0.055 0.000 1.006 169 L CA -1.269 53.545 54.840 -0.044 0.000 0.832 169 L CB 2.139 44.161 42.059 -0.060 0.000 1.421 169 L HN -0.213 nan 8.230 nan 0.000 0.410 170 V N 2.305 122.180 119.914 -0.065 0.000 2.389 170 V HA 0.251 4.371 4.120 0.000 0.000 0.264 170 V C 0.318 176.341 176.094 -0.119 0.000 1.049 170 V CA 0.086 62.331 62.300 -0.091 0.000 0.932 170 V CB 0.841 32.611 31.823 -0.089 0.000 1.011 170 V HN 0.780 nan 8.190 nan 0.000 0.475 171 M N 7.431 126.943 119.600 -0.146 0.000 2.080 171 M HA 0.444 4.924 4.480 0.000 0.000 0.350 171 M C -0.793 175.333 176.300 -0.291 0.000 1.173 171 M CA 0.129 55.341 55.300 -0.146 0.000 1.052 171 M CB 1.203 33.755 32.600 -0.080 0.000 1.577 171 M HN 0.337 nan 8.290 nan 0.000 0.455 172 V N 7.040 126.829 119.914 -0.208 0.000 2.318 172 V HA 0.383 4.503 4.120 0.000 0.000 0.271 172 V C 0.228 176.331 176.094 0.016 0.000 1.030 172 V CA -0.564 61.611 62.300 -0.208 0.000 0.844 172 V CB 0.434 32.193 31.823 -0.107 0.000 1.015 172 V HN 0.809 nan 8.190 nan 0.000 0.460 173 K N 2.466 123.026 120.400 0.265 0.000 2.148 173 K HA 0.261 4.581 4.320 0.000 0.000 0.239 173 K C 1.060 177.766 176.600 0.176 0.000 1.018 173 K CA -0.467 55.965 56.287 0.242 0.000 0.923 173 K CB 0.739 33.404 32.500 0.274 0.000 1.117 173 K HN 0.716 nan 8.250 nan 0.000 0.477 174 D N 0.745 121.201 120.400 0.094 0.000 2.157 174 D HA -0.282 4.358 4.640 0.000 0.000 0.191 174 D C 0.929 177.243 176.300 0.022 0.000 1.004 174 D CA 1.838 55.868 54.000 0.050 0.000 0.854 174 D CB -0.509 40.308 40.800 0.029 0.000 0.936 174 D HN 0.359 nan 8.370 nan 0.000 0.446 175 N N 0.427 119.112 118.700 -0.024 0.000 2.149 175 N HA -0.147 4.593 4.740 0.000 0.000 0.188 175 N C 1.808 177.219 175.510 -0.164 0.000 1.019 175 N CA 1.261 54.238 53.050 -0.122 0.000 0.857 175 N CB -0.659 37.705 38.487 -0.205 0.000 0.997 175 N HN 0.536 nan 8.380 nan 0.000 0.426 176 H N -0.162 118.907 119.070 -0.000 0.000 2.353 176 H HA 0.022 4.578 4.556 0.000 0.000 0.300 176 H C 2.100 177.426 175.328 -0.003 0.000 1.090 176 H CA 1.109 57.156 56.048 -0.002 0.000 1.327 176 H CB -0.162 29.598 29.762 -0.004 0.000 1.383 176 H HN -0.058 nan 8.280 nan 0.000 0.508 177 V N 0.081 120.064 119.914 0.114 0.000 2.287 177 V HA -0.252 3.868 4.120 0.000 0.000 0.248 177 V C 2.383 178.496 176.094 0.030 0.000 1.053 177 V CA 1.604 63.940 62.300 0.059 0.000 1.027 177 V CB -0.601 31.249 31.823 0.046 0.000 0.646 177 V HN 0.266 nan 8.190 nan 0.000 0.447 178 V N 0.296 120.217 119.914 0.013 0.000 2.255 178 V HA -0.292 3.828 4.120 0.000 0.000 0.247 178 V C 2.729 178.821 176.094 -0.003 0.000 1.051 178 V CA 2.223 64.522 62.300 -0.002 0.000 1.018 178 V CB -1.177 30.636 31.823 -0.017 0.000 0.641 178 V HN 0.571 nan 8.190 nan 0.000 0.445 179 A N -0.219 122.595 122.820 -0.010 0.000 1.902 179 A HA -0.106 4.214 4.320 0.000 0.000 0.217 179 A C 2.334 179.925 177.584 0.011 0.000 1.181 179 A CA 2.139 54.172 52.037 -0.007 0.000 0.623 179 A CB -0.706 18.281 19.000 -0.021 0.000 0.818 179 A HN 0.601 nan 8.150 nan 0.000 0.443 180 A N -2.122 120.714 122.820 0.027 0.000 2.067 180 A HA 0.382 4.702 4.320 0.000 0.000 0.217 180 A C 1.883 179.476 177.584 0.016 0.000 1.156 180 A CA 1.444 53.497 52.037 0.026 0.000 0.683 180 A CB -0.770 18.253 19.000 0.037 0.000 0.808 180 A HN 1.963 nan 8.150 nan 0.000 0.455 181 G N -2.737 106.071 108.800 0.013 0.000 2.130 181 G HA2 0.382 4.342 3.960 0.000 0.000 0.216 181 G HA3 0.382 4.342 3.960 0.000 0.000 0.216 181 G C 0.806 175.711 174.900 0.009 0.000 0.999 181 G CA 0.261 45.366 45.100 0.009 0.000 0.686 181 G HN 2.297 nan 8.290 nan 0.000 0.515 182 G N -2.900 105.907 108.800 0.012 0.000 2.337 182 G HA2 0.425 4.385 3.960 0.000 0.000 0.310 182 G HA3 0.425 4.385 3.960 0.000 0.000 0.310 182 G C 0.457 175.363 174.900 0.011 0.000 1.534 182 G CA 0.602 45.708 45.100 0.010 0.000 0.982 182 G HN 1.546 nan 8.290 nan 0.000 0.672 183 V N 0.412 120.331 119.914 0.008 0.000 2.295 183 V HA -0.066 4.054 4.120 0.000 0.000 0.246 183 V C 2.435 178.525 176.094 -0.007 0.000 1.049 183 V CA 3.257 65.559 62.300 0.002 0.000 1.024 183 V CB -0.268 31.553 31.823 -0.002 0.000 0.648 183 V HN 0.976 nan 8.190 nan 0.000 0.447 184 E N -0.139 120.057 120.200 -0.008 0.000 2.038 184 E HA -0.296 4.054 4.350 0.000 0.000 0.195 184 E C 2.282 178.876 176.600 -0.010 0.000 1.000 184 E CA 1.974 58.367 56.400 -0.012 0.000 0.803 184 E CB -0.245 29.451 29.700 -0.006 0.000 0.750 184 E HN 0.669 nan 8.360 nan 0.000 0.448 185 K N 0.099 120.497 120.400 -0.003 0.000 2.026 185 K HA -0.146 4.174 4.320 0.000 0.000 0.208 185 K C 2.263 178.863 176.600 -0.001 0.000 1.048 185 K CA 1.128 57.415 56.287 -0.001 0.000 0.929 185 K CB -0.229 32.274 32.500 0.005 0.000 0.713 185 K HN 0.194 nan 8.250 nan 0.000 0.439 186 A N 1.141 123.964 122.820 0.005 0.000 1.877 186 A HA -0.150 4.170 4.320 0.000 0.000 0.216 186 A C 2.339 179.913 177.584 -0.017 0.000 1.186 186 A CA 1.778 53.820 52.037 0.008 0.000 0.620 186 A CB -0.818 18.199 19.000 0.028 0.000 0.822 186 A HN 0.196 nan 8.150 nan 0.000 0.443 187 V N -0.113 119.785 119.914 -0.025 0.000 2.453 187 V HA -0.182 3.938 4.120 0.000 0.000 0.247 187 V C 2.456 178.524 176.094 -0.045 0.000 1.048 187 V CA 2.396 64.670 62.300 -0.043 0.000 1.049 187 V CB -0.669 31.124 31.823 -0.050 0.000 0.672 187 V HN 0.652 nan 8.190 nan 0.000 0.457 188 R N -0.068 120.412 120.500 -0.034 0.000 2.096 188 R HA -0.172 4.168 4.340 0.000 0.000 0.240 188 R C 2.303 178.583 176.300 -0.034 0.000 1.139 188 R CA 1.986 58.066 56.100 -0.033 0.000 0.952 188 R CB -0.664 29.623 30.300 -0.021 0.000 0.854 188 R HN 0.607 nan 8.270 nan 0.000 0.436 189 A N 0.528 123.333 122.820 -0.025 0.000 1.902 189 A HA -0.110 4.210 4.320 0.000 0.000 0.217 189 A C 2.344 179.906 177.584 -0.035 0.000 1.181 189 A CA 1.730 53.753 52.037 -0.022 0.000 0.623 189 A CB -0.751 18.244 19.000 -0.008 0.000 0.818 189 A HN 0.552 nan 8.150 nan 0.000 0.443 190 A N -0.290 122.501 122.820 -0.048 0.000 1.902 190 A HA -0.164 4.156 4.320 0.000 0.000 0.217 190 A C 2.192 179.735 177.584 -0.069 0.000 1.181 190 A CA 2.106 54.103 52.037 -0.066 0.000 0.623 190 A CB -0.443 18.506 19.000 -0.084 0.000 0.818 190 A HN 0.480 nan 8.150 nan 0.000 0.443 191 R N -0.053 120.404 120.500 -0.073 0.000 2.081 191 R HA -0.127 4.213 4.340 0.000 0.000 0.235 191 R C 2.293 178.535 176.300 -0.096 0.000 1.131 191 R CA 2.037 58.081 56.100 -0.093 0.000 0.960 191 R CB -0.493 29.751 30.300 -0.093 0.000 0.856 191 R HN 0.701 nan 8.270 nan 0.000 0.436 192 Q N -0.830 118.929 119.800 -0.068 0.000 2.084 192 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 192 Q C 2.079 178.053 176.000 -0.043 0.000 0.978 192 Q CA 1.622 57.393 55.803 -0.053 0.000 0.844 192 Q CB -0.160 28.558 28.738 -0.032 0.000 0.898 192 Q HN 0.467 nan 8.270 nan 0.000 0.426 193 A N 0.921 123.718 122.820 -0.040 0.000 1.929 193 A HA 0.001 4.321 4.320 0.000 0.000 0.216 193 A C 2.247 179.812 177.584 -0.032 0.000 1.176 193 A CA 1.361 53.381 52.037 -0.029 0.000 0.628 193 A CB -0.514 18.469 19.000 -0.029 0.000 0.816 193 A HN 0.370 nan 8.150 nan 0.000 0.444 194 A N -1.028 121.761 122.820 -0.051 0.000 1.929 194 A HA 0.160 4.480 4.320 0.000 0.000 0.216 194 A C 1.074 178.627 177.584 -0.052 0.000 1.176 194 A CA 1.579 53.585 52.037 -0.052 0.000 0.628 194 A CB -0.558 18.400 19.000 -0.071 0.000 0.816 194 A HN 0.650 nan 8.150 nan 0.000 0.444 195 D N -2.795 117.550 120.400 -0.092 0.000 3.452 195 D HA -0.287 4.353 4.640 0.000 0.000 0.164 195 D C 0.355 176.525 176.300 -0.217 0.000 1.074 195 D CA 2.289 56.214 54.000 -0.124 0.000 1.069 195 D CB -1.293 39.521 40.800 0.024 0.000 0.527 195 D HN 0.196 nan 8.370 nan 0.000 0.558 196 F N -0.574 119.374 119.950 -0.003 0.000 2.619 196 F HA 0.418 4.945 4.527 -0.000 0.000 0.293 196 F C 2.120 177.918 175.800 -0.003 0.000 1.119 196 F CA 0.758 58.757 58.000 -0.002 0.000 1.445 196 F CB -0.032 38.968 39.000 -0.001 0.000 1.119 196 F HN 0.310 nan 8.300 nan 0.000 0.573 197 A N -0.348 122.561 122.820 0.147 0.000 2.021 197 A HA 0.237 4.557 4.320 0.000 0.000 0.216 197 A C 0.768 178.380 177.584 0.047 0.000 1.163 197 A CA 0.623 52.714 52.037 0.090 0.000 0.676 197 A CB -0.235 18.805 19.000 0.066 0.000 0.818 197 A HN 0.197 nan 8.150 nan 0.000 0.453 198 L N -0.216 121.020 121.223 0.022 0.000 2.354 198 L HA 0.379 4.719 4.340 0.000 0.000 0.269 198 L C -0.366 176.493 176.870 -0.019 0.000 1.005 198 L CA -0.895 53.945 54.840 -0.001 0.000 0.819 198 L CB 2.091 44.143 42.059 -0.012 0.000 1.311 198 L HN 0.056 nan 8.230 nan 0.000 0.423 199 K N 0.829 121.218 120.400 -0.019 0.000 2.126 199 K HA 0.503 4.823 4.320 0.000 0.000 0.257 199 K C -0.968 175.604 176.600 -0.046 0.000 1.007 199 K CA -0.582 55.688 56.287 -0.028 0.000 0.928 199 K CB 1.701 34.192 32.500 -0.015 0.000 1.013 199 K HN 0.202 nan 8.250 nan 0.000 0.473 200 V N 1.784 121.667 119.914 -0.052 0.000 2.417 200 V HA 0.223 4.343 4.120 0.000 0.000 0.291 200 V C -0.381 175.681 176.094 -0.053 0.000 1.024 200 V CA -0.642 61.620 62.300 -0.063 0.000 0.861 200 V CB 1.393 33.172 31.823 -0.073 0.000 0.985 200 V HN 0.758 nan 8.190 nan 0.000 0.436 201 E N 3.449 123.616 120.200 -0.055 0.000 2.212 201 E HA 0.728 5.078 4.350 0.000 0.000 0.268 201 E C -1.775 174.799 176.600 -0.042 0.000 0.902 201 E CA -0.547 55.831 56.400 -0.037 0.000 0.779 201 E CB 2.224 31.912 29.700 -0.020 0.000 1.172 201 E HN 0.457 nan 8.360 nan 0.000 0.409 202 V N 3.814 123.711 119.914 -0.028 0.000 2.531 202 V HA 0.229 4.349 4.120 0.000 0.000 0.301 202 V C -0.361 175.738 176.094 0.008 0.000 1.034 202 V CA -0.840 61.448 62.300 -0.020 0.000 0.865 202 V CB 1.527 33.330 31.823 -0.032 0.000 0.995 202 V HN 0.756 nan 8.190 nan 0.000 0.424 203 E N 3.573 123.791 120.200 0.030 0.000 2.180 203 E HA 0.316 4.666 4.350 0.000 0.000 0.283 203 E C -1.141 175.501 176.600 0.069 0.000 1.061 203 E CA -0.289 56.144 56.400 0.055 0.000 0.861 203 E CB 0.693 30.432 29.700 0.066 0.000 1.056 203 E HN 0.794 nan 8.360 nan 0.000 0.407 204 C N 3.331 122.690 119.300 0.098 0.000 2.417 204 C HA 0.279 4.739 4.460 0.000 0.000 0.324 204 C C 1.361 176.501 174.990 0.250 0.000 1.240 204 C CA -0.561 58.539 59.018 0.136 0.000 1.632 204 C CB 1.198 29.008 27.740 0.118 0.000 2.241 204 C HN 0.882 nan 8.230 nan 0.000 0.499 205 S N 0.533 116.332 115.700 0.166 0.000 2.517 205 S HA 0.177 4.647 4.470 0.000 0.000 0.214 205 S C 0.425 174.965 174.600 -0.100 0.000 0.991 205 S CA 0.279 58.520 58.200 0.067 0.000 0.906 205 S CB -0.099 63.095 63.200 -0.009 0.000 0.789 205 S HN 1.041 nan 8.310 nan 0.000 0.513 206 S N 0.023 115.786 115.700 0.106 0.000 2.607 206 S HA 0.585 5.055 4.470 0.000 0.000 0.273 206 S C 0.248 175.031 174.600 0.304 0.000 1.148 206 S CA -0.602 57.641 58.200 0.073 0.000 0.833 206 S CB 1.052 64.247 63.200 -0.008 0.000 1.130 206 S HN 0.198 nan 8.310 nan 0.000 0.470 207 L N 1.216 122.600 121.223 0.268 0.000 2.042 207 L HA -0.017 4.323 4.340 0.000 0.000 0.210 207 L C 2.396 179.338 176.870 0.120 0.000 1.076 207 L CA 2.164 57.130 54.840 0.211 0.000 0.749 207 L CB -1.187 40.971 42.059 0.166 0.000 0.893 207 L HN 0.851 nan 8.230 nan 0.000 0.432 208 Q N 0.080 119.933 119.800 0.088 0.000 2.084 208 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 208 Q C 2.184 178.211 176.000 0.044 0.000 0.978 208 Q CA 2.188 58.026 55.803 0.058 0.000 0.844 208 Q CB -0.275 28.487 28.738 0.041 0.000 0.898 208 Q HN 0.649 nan 8.270 nan 0.000 0.426 209 E N -0.015 120.217 120.200 0.052 0.000 2.072 209 E HA -0.156 4.194 4.350 0.000 0.000 0.191 209 E C 1.956 178.564 176.600 0.013 0.000 0.985 209 E CA 0.839 57.260 56.400 0.035 0.000 0.801 209 E CB -0.206 29.524 29.700 0.051 0.000 0.750 209 E HN 0.393 nan 8.360 nan 0.000 0.452 210 A N 0.993 123.833 122.820 0.035 0.000 1.908 210 A HA -0.172 4.148 4.320 0.000 0.000 0.218 210 A C 2.496 180.019 177.584 -0.103 0.000 1.181 210 A CA 1.348 53.374 52.037 -0.018 0.000 0.627 210 A CB -0.671 18.334 19.000 0.009 0.000 0.818 210 A HN 0.123 nan 8.150 nan 0.000 0.445 211 V N -0.315 119.564 119.914 -0.057 0.000 2.323 211 V HA -0.294 3.826 4.120 0.000 0.000 0.244 211 V C 2.614 178.605 176.094 -0.172 0.000 1.041 211 V CA 2.145 64.385 62.300 -0.099 0.000 1.025 211 V CB -0.946 30.930 31.823 0.087 0.000 0.656 211 V HN 0.638 nan 8.190 nan 0.000 0.451 212 Q N -0.044 119.712 119.800 -0.074 0.000 2.077 212 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 212 Q C 2.404 178.334 176.000 -0.116 0.000 0.989 212 Q CA 2.102 57.866 55.803 -0.066 0.000 0.853 212 Q CB -0.466 28.257 28.738 -0.025 0.000 0.907 212 Q HN 0.687 nan 8.270 nan 0.000 0.418 213 A N 0.912 123.654 122.820 -0.130 0.000 1.877 213 A HA -0.133 4.187 4.320 0.000 0.000 0.216 213 A C 2.298 179.745 177.584 -0.228 0.000 1.186 213 A CA 1.668 53.623 52.037 -0.138 0.000 0.620 213 A CB -0.902 18.036 19.000 -0.104 0.000 0.822 213 A HN 0.420 nan 8.150 nan 0.000 0.443 214 A N -0.251 122.325 122.820 -0.407 0.000 1.902 214 A HA -0.171 4.149 4.320 0.000 0.000 0.217 214 A C 1.919 179.143 177.584 -0.598 0.000 1.181 214 A CA 1.607 53.241 52.037 -0.670 0.000 0.623 214 A CB -0.577 17.615 19.000 -1.347 0.000 0.818 214 A HN 0.630 nan 8.150 nan 0.000 0.443 215 E N -0.335 119.560 120.200 -0.508 0.000 2.110 215 E HA -0.136 4.214 4.350 0.000 0.000 0.193 215 E C 2.031 178.599 176.600 -0.053 0.000 0.988 215 E CA 0.978 57.315 56.400 -0.105 0.000 0.804 215 E CB -0.246 29.463 29.700 0.014 0.000 0.745 215 E HN 0.616 nan 8.360 nan 0.000 0.458 216 A N 0.148 122.913 122.820 -0.092 0.000 2.206 216 A HA 0.209 4.529 4.320 0.000 0.000 0.211 216 A C 1.604 179.149 177.584 -0.065 0.000 1.158 216 A CA 0.913 52.914 52.037 -0.060 0.000 0.761 216 A CB -0.063 18.902 19.000 -0.058 0.000 0.801 216 A HN 0.334 nan 8.150 nan 0.000 0.473 217 G N -2.013 106.736 108.800 -0.084 0.000 2.131 217 G HA2 0.183 4.143 3.960 0.000 0.000 0.201 217 G HA3 0.183 4.143 3.960 0.000 0.000 0.201 217 G C 0.327 175.181 174.900 -0.077 0.000 1.000 217 G CA 0.088 45.149 45.100 -0.066 0.000 0.680 217 G HN 1.492 nan 8.290 nan 0.000 0.514 218 A N -0.028 122.734 122.820 -0.096 0.000 2.483 218 A HA 0.500 4.820 4.320 0.000 0.000 0.238 218 A C 1.259 178.805 177.584 -0.063 0.000 1.070 218 A CA 0.920 52.908 52.037 -0.082 0.000 0.770 218 A CB 0.306 19.252 19.000 -0.091 0.000 1.008 218 A HN 0.290 nan 8.150 nan 0.000 0.497 219 D N 0.450 120.824 120.400 -0.044 0.000 2.213 219 D HA 0.083 4.723 4.640 0.000 0.000 0.205 219 D C -0.187 176.107 176.300 -0.009 0.000 0.961 219 D CA 1.235 55.222 54.000 -0.020 0.000 0.853 219 D CB 0.106 40.898 40.800 -0.014 0.000 0.967 219 D HN 0.384 nan 8.370 nan 0.000 0.496 220 L N 0.568 121.783 121.223 -0.013 0.000 2.408 220 L HA 0.327 4.667 4.340 0.000 0.000 0.268 220 L C -0.735 176.127 176.870 -0.014 0.000 0.986 220 L CA -0.644 54.199 54.840 0.005 0.000 0.820 220 L CB 3.110 45.191 42.059 0.036 0.000 1.303 220 L HN -0.352 nan 8.230 nan 0.000 0.411 221 V N 3.717 123.621 119.914 -0.016 0.000 2.384 221 V HA 0.407 4.527 4.120 0.000 0.000 0.287 221 V C -0.665 175.419 176.094 -0.016 0.000 1.020 221 V CA -0.573 61.708 62.300 -0.031 0.000 0.850 221 V CB 1.831 33.617 31.823 -0.062 0.000 0.987 221 V HN 0.469 nan 8.190 nan 0.000 0.436 222 L N 7.435 128.658 121.223 -0.001 0.000 2.255 222 L HA 0.518 4.858 4.340 0.000 0.000 0.289 222 L C -0.435 176.434 176.870 -0.002 0.000 1.046 222 L CA 0.054 54.900 54.840 0.011 0.000 0.816 222 L CB 0.763 42.847 42.059 0.042 0.000 1.197 222 L HN 0.525 nan 8.230 nan 0.000 0.427 223 L N 4.956 126.129 121.223 -0.084 0.000 2.312 223 L HA 0.312 4.652 4.340 0.000 0.000 0.287 223 L C -0.305 176.602 176.870 0.063 0.000 1.091 223 L CA -0.249 54.469 54.840 -0.204 0.000 0.846 223 L CB 0.539 42.146 42.059 -0.755 0.000 1.219 223 L HN 0.617 nan 8.230 nan 0.000 0.439 224 D N 3.534 124.122 120.400 0.313 0.000 2.233 224 D HA 0.175 4.815 4.640 0.000 0.000 0.240 224 D C 0.406 176.893 176.300 0.311 0.000 1.074 224 D CA -0.208 53.936 54.000 0.240 0.000 0.838 224 D CB 0.647 41.532 40.800 0.142 0.000 1.124 224 D HN 0.393 nan 8.370 nan 0.000 0.475 225 N N 2.563 121.390 118.700 0.212 0.000 2.735 225 N HA -0.219 4.521 4.740 0.000 0.000 0.248 225 N C -0.912 174.708 175.510 0.183 0.000 1.083 225 N CA 0.555 53.696 53.050 0.152 0.000 0.703 225 N CB -1.031 37.491 38.487 0.058 0.000 1.005 225 N HN 0.335 nan 8.380 nan 0.000 0.550 226 F N 1.403 121.404 119.950 0.086 0.000 2.418 226 F HA 0.218 4.745 4.527 -0.000 0.000 0.341 226 F C 1.581 177.456 175.800 0.125 0.000 1.120 226 F CA -0.088 57.959 58.000 0.078 0.000 1.232 226 F CB 0.620 39.648 39.000 0.047 0.000 1.175 226 F HN -0.246 nan 8.300 nan 0.000 0.569 227 K N 4.347 124.855 120.400 0.179 0.000 2.326 227 K HA 0.082 4.402 4.320 0.000 0.000 0.275 227 K C -1.712 174.875 176.600 -0.022 0.000 1.018 227 K CA -1.152 55.181 56.287 0.077 0.000 0.962 227 K CB 0.361 32.873 32.500 0.020 0.000 0.953 227 K HN 0.262 nan 8.250 nan 0.000 0.475 228 P HA -0.283 nan 4.420 nan 0.000 0.216 228 P C 0.846 178.075 177.300 -0.118 0.000 1.154 228 P CA 1.401 64.245 63.100 -0.427 0.000 0.865 228 P CB 0.133 31.507 31.700 -0.543 0.000 0.789 229 E N -0.417 119.754 120.200 -0.048 0.000 2.268 229 E HA -0.186 4.164 4.350 0.000 0.000 0.195 229 E C 1.403 178.036 176.600 0.053 0.000 0.995 229 E CA 1.131 57.543 56.400 0.020 0.000 0.836 229 E CB -0.682 29.021 29.700 0.006 0.000 0.763 229 E HN 0.323 nan 8.360 nan 0.000 0.491 230 E N 0.592 120.836 120.200 0.074 0.000 2.216 230 E HA 0.023 4.373 4.350 0.000 0.000 0.192 230 E C 2.167 178.898 176.600 0.219 0.000 0.973 230 E CA 0.047 56.544 56.400 0.161 0.000 0.851 230 E CB -0.152 29.655 29.700 0.179 0.000 0.804 230 E HN 0.191 nan 8.360 nan 0.000 0.477 231 L N 1.639 122.926 121.223 0.108 0.000 1.989 231 L HA -0.202 4.138 4.340 0.000 0.000 0.211 231 L C 2.285 179.019 176.870 -0.225 0.000 1.071 231 L CA 1.893 56.631 54.840 -0.169 0.000 0.749 231 L CB -0.527 41.323 42.059 -0.349 0.000 0.890 231 L HN 0.142 nan 8.230 nan 0.000 0.431 232 H N -0.821 118.252 119.070 0.005 0.000 2.357 232 H HA -0.011 4.545 4.556 0.000 0.000 0.301 232 H C -0.335 175.021 175.328 0.048 0.000 1.082 232 H CA 1.755 57.820 56.048 0.030 0.000 1.342 232 H CB -1.741 28.034 29.762 0.022 0.000 1.389 232 H HN 0.378 nan 8.280 nan 0.000 0.511 233 P HA -0.089 nan 4.420 nan 0.000 0.215 233 P C 1.634 178.971 177.300 0.061 0.000 1.153 233 P CA 1.698 64.854 63.100 0.093 0.000 0.853 233 P CB -0.081 31.670 31.700 0.086 0.000 0.788 234 T N -0.392 114.196 114.554 0.057 0.000 2.674 234 T HA -0.160 4.190 4.350 0.000 0.000 0.265 234 T C 1.917 176.607 174.700 -0.018 0.000 1.039 234 T CA 1.806 63.925 62.100 0.031 0.000 1.150 234 T CB -1.037 67.845 68.868 0.023 0.000 0.864 234 T HN 0.047 nan 8.240 nan 0.000 0.427 235 A N 1.206 124.002 122.820 -0.041 0.000 1.933 235 A HA -0.125 4.195 4.320 0.000 0.000 0.218 235 A C 2.544 180.100 177.584 -0.047 0.000 1.175 235 A CA 2.074 54.106 52.037 -0.009 0.000 0.628 235 A CB -1.241 17.795 19.000 0.060 0.000 0.814 235 A HN 0.490 nan 8.150 nan 0.000 0.444 236 T N -0.338 114.172 114.554 -0.073 0.000 2.684 236 T HA -0.135 4.215 4.350 0.000 0.000 0.267 236 T C 1.870 176.435 174.700 -0.224 0.000 1.036 236 T CA 1.675 63.589 62.100 -0.309 0.000 1.148 236 T CB -0.470 68.339 68.868 -0.099 0.000 0.863 236 T HN 0.157 nan 8.240 nan 0.000 0.436 237 V N 1.369 121.236 119.914 -0.077 0.000 2.343 237 V HA -0.104 4.016 4.120 0.000 0.000 0.247 237 V C 2.502 178.603 176.094 0.013 0.000 1.051 237 V CA 1.348 63.631 62.300 -0.029 0.000 1.036 237 V CB -0.683 31.151 31.823 0.019 0.000 0.654 237 V HN 0.419 nan 8.190 nan 0.000 0.451 238 L N -0.481 120.775 121.223 0.054 0.000 2.012 238 L HA -0.202 4.138 4.340 0.000 0.000 0.210 238 L C 2.745 179.704 176.870 0.149 0.000 1.073 238 L CA 1.599 56.542 54.840 0.173 0.000 0.748 238 L CB -0.586 41.530 42.059 0.095 0.000 0.891 238 L HN 0.244 nan 8.230 nan 0.000 0.431 239 K N -0.176 120.227 120.400 0.006 0.000 2.097 239 K HA -0.091 4.229 4.320 0.000 0.000 0.205 239 K C 2.138 178.713 176.600 -0.043 0.000 1.050 239 K CA 1.339 57.620 56.287 -0.010 0.000 0.938 239 K CB -0.356 32.105 32.500 -0.066 0.000 0.718 239 K HN 0.299 nan 8.250 nan 0.000 0.442 240 A N 1.505 124.265 122.820 -0.099 0.000 1.877 240 A HA -0.190 4.130 4.320 0.000 0.000 0.216 240 A C 2.065 179.563 177.584 -0.143 0.000 1.186 240 A CA 1.409 53.386 52.037 -0.101 0.000 0.620 240 A CB -0.323 18.617 19.000 -0.101 0.000 0.822 240 A HN 0.365 nan 8.150 nan 0.000 0.443 241 Q N -2.318 117.356 119.800 -0.209 0.000 2.302 241 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 241 Q C -0.681 174.793 176.000 -0.877 0.000 0.936 241 Q CA 0.401 55.877 55.803 -0.545 0.000 0.886 241 Q CB 0.348 28.694 28.738 -0.655 0.000 0.986 241 Q HN 0.681 nan 8.270 nan 0.000 0.487 242 F N -0.229 119.711 119.950 -0.016 0.000 2.769 242 F HA 0.317 4.844 4.527 0.000 0.000 0.358 242 F C -2.092 173.705 175.800 -0.006 0.000 1.285 242 F CA -2.024 55.971 58.000 -0.009 0.000 1.199 242 F CB 1.415 40.410 39.000 -0.008 0.000 1.558 242 F HN -0.102 nan 8.300 nan 0.000 0.583 243 P HA -0.078 nan 4.420 nan 0.000 0.222 243 P C 1.246 178.591 177.300 0.075 0.000 1.147 243 P CA 1.162 64.300 63.100 0.063 0.000 0.790 243 P CB 0.331 32.047 31.700 0.027 0.000 0.780 244 S N -1.357 114.396 115.700 0.089 0.000 2.548 244 S HA 0.074 4.544 4.470 0.000 0.000 0.215 244 S C 0.773 175.413 174.600 0.067 0.000 0.976 244 S CA -0.033 58.209 58.200 0.069 0.000 0.908 244 S CB -0.199 63.039 63.200 0.064 0.000 0.781 244 S HN -0.073 nan 8.310 nan 0.000 0.519 245 V N 2.817 122.784 119.914 0.089 0.000 2.488 245 V HA 0.498 4.618 4.120 0.000 0.000 0.277 245 V C 0.462 176.586 176.094 0.049 0.000 1.046 245 V CA -0.830 61.503 62.300 0.055 0.000 0.986 245 V CB 0.561 32.406 31.823 0.037 0.000 0.989 245 V HN 0.371 nan 8.190 nan 0.000 0.475 246 A N 5.368 128.208 122.820 0.034 0.000 2.340 246 A HA 0.677 4.997 4.320 0.000 0.000 0.268 246 A C -0.371 177.236 177.584 0.038 0.000 1.100 246 A CA -0.364 51.695 52.037 0.037 0.000 0.803 246 A CB 0.787 19.805 19.000 0.031 0.000 1.043 246 A HN 0.661 nan 8.150 nan 0.000 0.488 247 V N 2.382 122.327 119.914 0.052 0.000 2.417 247 V HA 0.391 4.511 4.120 0.000 0.000 0.291 247 V C 0.098 176.229 176.094 0.061 0.000 1.024 247 V CA -0.447 61.879 62.300 0.043 0.000 0.861 247 V CB 1.305 33.158 31.823 0.051 0.000 0.985 247 V HN 1.011 nan 8.190 nan 0.000 0.436 248 E N 3.333 123.557 120.200 0.039 0.000 2.183 248 E HA 0.764 5.114 4.350 0.000 0.000 0.271 248 E C -0.695 175.906 176.600 0.001 0.000 0.919 248 E CA -0.667 55.762 56.400 0.047 0.000 0.781 248 E CB 1.888 31.632 29.700 0.075 0.000 1.140 248 E HN 0.824 nan 8.360 nan 0.000 0.402 249 A N 2.950 125.768 122.820 -0.004 0.000 2.330 249 A HA 0.691 5.011 4.320 0.000 0.000 0.327 249 A C -0.752 176.787 177.584 -0.075 0.000 1.155 249 A CA -0.453 51.558 52.037 -0.043 0.000 0.803 249 A CB 1.843 20.832 19.000 -0.018 0.000 1.208 249 A HN 0.456 nan 8.150 nan 0.000 0.477 250 S N -0.108 115.546 115.700 -0.077 0.000 2.588 250 S HA 0.770 5.240 4.470 0.000 0.000 0.269 250 S C -0.575 173.966 174.600 -0.100 0.000 1.157 250 S CA 0.458 58.592 58.200 -0.110 0.000 0.824 250 S CB 1.595 64.774 63.200 -0.034 0.000 1.126 250 S HN 2.688 nan 8.310 nan 0.000 0.464 251 G N 0.694 109.414 108.800 -0.134 0.000 3.373 251 G HA2 0.441 4.401 3.960 0.000 0.000 0.685 251 G HA3 0.441 4.401 3.960 0.000 0.000 0.685 251 G C 0.876 175.694 174.900 -0.137 0.000 1.166 251 G CA 0.389 45.440 45.100 -0.081 0.000 1.063 251 G HN 2.119 nan 8.290 nan 0.000 0.481 252 G N 0.390 109.122 108.800 -0.113 0.000 2.179 252 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 252 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 252 G C 0.509 175.294 174.900 -0.190 0.000 1.010 252 G CA 0.616 45.660 45.100 -0.092 0.000 0.736 252 G HN 1.596 nan 8.290 nan 0.000 0.513 253 I N 1.737 122.109 120.570 -0.330 0.000 2.342 253 I HA 0.486 4.656 4.170 0.000 0.000 0.291 253 I C 1.011 177.019 176.117 -0.182 0.000 1.010 253 I CA 0.135 61.173 61.300 -0.435 0.000 1.308 253 I CB 1.351 38.970 38.000 -0.635 0.000 1.400 253 I HN 0.305 nan 8.210 nan 0.000 0.488 254 T N 2.460 116.959 114.554 -0.092 0.000 2.926 254 T HA 0.321 4.671 4.350 0.000 0.000 0.289 254 T C 0.607 175.298 174.700 -0.013 0.000 1.054 254 T CA -0.841 61.238 62.100 -0.035 0.000 1.015 254 T CB 1.756 70.624 68.868 -0.002 0.000 1.167 254 T HN 0.401 nan 8.240 nan 0.000 0.526 255 L N 0.837 122.058 121.223 -0.003 0.000 2.043 255 L HA -0.002 4.338 4.340 0.000 0.000 0.212 255 L C 2.048 178.931 176.870 0.021 0.000 1.075 255 L CA 2.392 57.236 54.840 0.008 0.000 0.752 255 L CB -1.084 40.981 42.059 0.010 0.000 0.891 255 L HN 0.957 nan 8.230 nan 0.000 0.432 256 D N -0.754 119.661 120.400 0.025 0.000 2.117 256 D HA -0.202 4.438 4.640 0.000 0.000 0.198 256 D C 1.713 178.044 176.300 0.052 0.000 0.982 256 D CA 1.332 55.352 54.000 0.033 0.000 0.828 256 D CB -0.124 40.694 40.800 0.029 0.000 0.967 256 D HN 0.664 nan 8.370 nan 0.000 0.464 257 N N -0.090 118.659 118.700 0.082 0.000 2.280 257 N HA -0.053 4.687 4.740 0.000 0.000 0.192 257 N C 1.615 177.260 175.510 0.225 0.000 1.109 257 N CA -0.008 53.131 53.050 0.150 0.000 0.855 257 N CB -0.431 38.190 38.487 0.225 0.000 0.974 257 N HN 0.187 nan 8.380 nan 0.000 0.482 258 L N 1.439 122.742 121.223 0.133 0.000 2.021 258 L HA -0.031 4.309 4.340 0.000 0.000 0.215 258 L C -0.911 176.002 176.870 0.071 0.000 1.074 258 L CA 2.154 57.052 54.840 0.097 0.000 0.760 258 L CB -1.608 40.454 42.059 0.005 0.000 0.889 258 L HN 0.069 nan 8.230 nan 0.000 0.433 259 P HA -0.194 nan 4.420 nan 0.000 0.218 259 P C 1.414 178.695 177.300 -0.032 0.000 1.146 259 P CA 1.483 64.576 63.100 -0.012 0.000 0.813 259 P CB -0.106 31.595 31.700 0.002 0.000 0.778 260 Q N -2.148 117.643 119.800 -0.015 0.000 2.224 260 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 260 Q C 1.382 177.280 176.000 -0.169 0.000 0.970 260 Q CA 1.084 56.812 55.803 -0.124 0.000 0.865 260 Q CB -0.426 28.178 28.738 -0.223 0.000 0.922 260 Q HN 0.328 nan 8.270 nan 0.000 0.445 261 F N -0.502 119.425 119.950 -0.039 0.000 2.743 261 F HA 0.049 4.576 4.527 0.000 0.000 0.297 261 F C 0.820 176.506 175.800 -0.189 0.000 1.131 261 F CA -0.450 57.491 58.000 -0.097 0.000 1.426 261 F CB 0.329 39.220 39.000 -0.182 0.000 1.116 261 F HN -0.051 nan 8.300 nan 0.000 0.583 262 C N 1.356 120.527 119.300 -0.216 0.000 2.585 262 C HA 0.652 5.112 4.460 0.000 0.000 0.406 262 C C 0.967 175.827 174.990 -0.216 0.000 1.312 262 C CA -0.360 58.279 59.018 -0.631 0.000 1.924 262 C CB -0.605 26.805 27.740 -0.550 0.000 2.578 262 C HN 0.576 nan 8.230 nan 0.000 0.580 263 G N 3.724 112.504 108.800 -0.033 0.000 2.646 263 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 263 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 263 G C -2.434 172.624 174.900 0.263 0.000 1.445 263 G CA -0.499 44.623 45.100 0.037 0.000 0.814 263 G HN 0.269 nan 8.290 nan 0.000 0.495 264 P HA -0.053 nan 4.420 nan 0.000 0.225 264 P C 0.518 177.701 177.300 -0.196 0.000 1.148 264 P CA 1.212 64.230 63.100 -0.136 0.000 0.779 264 P CB 0.100 31.580 31.700 -0.367 0.000 0.780 265 H N -1.407 117.775 119.070 0.187 0.000 2.594 265 H HA 0.217 4.773 4.556 -0.000 0.000 0.279 265 H C 0.412 175.846 175.328 0.178 0.000 1.042 265 H CA -0.506 55.632 56.048 0.148 0.000 1.177 265 H CB 0.240 30.071 29.762 0.115 0.000 1.524 265 H HN 0.015 nan 8.280 nan 0.000 0.537 266 I N 1.462 122.252 120.570 0.367 0.000 2.321 266 I HA 0.059 4.229 4.170 0.000 0.000 0.291 266 I C 0.267 176.674 176.117 0.482 0.000 0.998 266 I CA -0.275 61.255 61.300 0.383 0.000 1.227 266 I CB 1.638 39.852 38.000 0.356 0.000 1.368 266 I HN 0.250 nan 8.210 nan 0.000 0.466 267 D N 4.300 124.864 120.400 0.273 0.000 2.262 267 D HA 0.096 4.736 4.640 0.000 0.000 0.212 267 D C 0.331 176.694 176.300 0.105 0.000 0.964 267 D CA 1.161 55.207 54.000 0.077 0.000 0.875 267 D CB 1.230 42.024 40.800 -0.009 0.000 0.996 267 D HN 0.218 nan 8.370 nan 0.000 0.497 268 V N 1.439 121.505 119.914 0.253 0.000 2.760 268 V HA 0.407 4.527 4.120 0.000 0.000 0.309 268 V C -0.534 175.703 176.094 0.237 0.000 1.077 268 V CA -0.697 61.731 62.300 0.212 0.000 0.910 268 V CB 2.923 34.732 31.823 -0.024 0.000 1.008 268 V HN -0.097 nan 8.190 nan 0.000 0.424 269 I N 3.705 124.413 120.570 0.231 0.000 2.439 269 I HA 0.446 4.616 4.170 0.000 0.000 0.283 269 I C 0.044 176.150 176.117 -0.019 0.000 1.023 269 I CA -0.160 61.149 61.300 0.015 0.000 1.100 269 I CB 2.109 40.011 38.000 -0.163 0.000 1.238 269 I HN 0.733 nan 8.210 nan 0.000 0.445 270 S N 6.753 122.421 115.700 -0.053 0.000 2.525 270 S HA 0.807 5.277 4.470 0.000 0.000 0.290 270 S C -0.565 174.001 174.600 -0.057 0.000 1.152 270 S CA -0.817 57.361 58.200 -0.037 0.000 1.072 270 S CB 1.743 64.952 63.200 0.015 0.000 1.027 270 S HN 0.545 nan 8.310 nan 0.000 0.500 271 M N 2.887 122.466 119.600 -0.036 0.000 2.106 271 M HA 0.376 4.856 4.480 0.000 0.000 0.288 271 M C 1.196 177.482 176.300 -0.023 0.000 0.941 271 M CA -0.792 54.476 55.300 -0.053 0.000 0.934 271 M CB 2.090 34.657 32.600 -0.055 0.000 1.551 271 M HN 0.963 nan 8.290 nan 0.000 0.437 272 G N 2.733 111.519 108.800 -0.025 0.000 2.432 272 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 272 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 272 G C 1.204 176.099 174.900 -0.008 0.000 1.135 272 G CA 0.731 45.825 45.100 -0.010 0.000 0.767 272 G HN 0.672 nan 8.290 nan 0.000 0.550 273 M N 0.011 119.600 119.600 -0.017 0.000 2.279 273 M HA 0.046 4.526 4.480 0.000 0.000 0.264 273 M C 2.393 178.693 176.300 0.000 0.000 1.062 273 M CA 0.862 56.156 55.300 -0.011 0.000 1.099 273 M CB -0.332 32.257 32.600 -0.018 0.000 1.394 273 M HN 0.192 nan 8.290 nan 0.000 0.426 274 L N -0.444 120.780 121.223 0.002 0.000 2.191 274 L HA -0.188 4.152 4.340 0.000 0.000 0.212 274 L C 2.455 179.338 176.870 0.022 0.000 1.103 274 L CA 1.660 56.507 54.840 0.012 0.000 0.769 274 L CB -0.976 41.091 42.059 0.014 0.000 0.908 274 L HN 0.477 nan 8.230 nan 0.000 0.438 275 T N -6.046 108.521 114.554 0.021 0.000 2.978 275 T HA 0.029 4.379 4.350 0.000 0.000 0.248 275 T C 1.674 176.391 174.700 0.028 0.000 1.018 275 T CA -0.175 61.944 62.100 0.031 0.000 1.026 275 T CB 0.240 69.126 68.868 0.029 0.000 1.032 275 T HN 0.204 nan 8.240 nan 0.000 0.485 276 Q N 0.734 120.543 119.800 0.015 0.000 2.376 276 Q HA 0.461 4.801 4.340 0.000 0.000 0.206 276 Q C 1.178 177.182 176.000 0.007 0.000 0.921 276 Q CA 0.681 56.490 55.803 0.010 0.000 0.911 276 Q CB 0.425 29.165 28.738 0.003 0.000 1.032 276 Q HN 0.630 nan 8.270 nan 0.000 0.510 277 A N 0.028 122.854 122.820 0.009 0.000 2.676 277 A HA 0.569 4.889 4.320 0.000 0.000 0.258 277 A C -0.442 177.149 177.584 0.011 0.000 0.898 277 A CA -0.326 51.715 52.037 0.006 0.000 1.087 277 A CB 0.511 19.511 19.000 0.001 0.000 1.214 277 A HN 0.120 nan 8.150 nan 0.000 0.474 278 A N 1.551 124.383 122.820 0.019 0.000 2.253 278 A HA 0.699 5.019 4.320 0.000 0.000 0.316 278 A C -2.582 175.019 177.584 0.028 0.000 1.327 278 A CA -1.300 50.752 52.037 0.025 0.000 0.917 278 A CB -0.227 18.794 19.000 0.035 0.000 1.162 278 A HN 0.260 nan 8.150 nan 0.000 0.535 279 P HA 0.322 nan 4.420 nan 0.000 0.268 279 P C 0.218 177.539 177.300 0.034 0.000 1.204 279 P CA 0.036 63.148 63.100 0.020 0.000 0.768 279 P CB 0.761 32.468 31.700 0.011 0.000 0.842 280 A N 3.644 126.488 122.820 0.040 0.000 2.483 280 A HA 0.197 4.517 4.320 0.000 0.000 0.238 280 A C 0.341 177.959 177.584 0.055 0.000 1.070 280 A CA -0.213 51.866 52.037 0.070 0.000 0.770 280 A CB -0.371 18.671 19.000 0.071 0.000 1.008 280 A HN 0.542 nan 8.150 nan 0.000 0.497 281 L N 0.899 122.168 121.223 0.077 0.000 2.453 281 L HA 0.204 4.544 4.340 0.000 0.000 0.261 281 L C 0.230 177.052 176.870 -0.081 0.000 1.179 281 L CA -0.551 54.256 54.840 -0.054 0.000 0.813 281 L CB 0.471 42.428 42.059 -0.170 0.000 1.110 281 L HN 0.704 nan 8.230 nan 0.000 0.466 282 D N 1.139 121.420 120.400 -0.199 0.000 2.347 282 D HA 0.361 5.001 4.640 0.000 0.000 0.235 282 D C -1.111 175.048 176.300 -0.235 0.000 1.149 282 D CA 0.076 54.008 54.000 -0.112 0.000 0.850 282 D CB 0.261 41.019 40.800 -0.069 0.000 1.061 282 D HN 0.091 nan 8.370 nan 0.000 0.487 283 F N 1.232 121.260 119.950 0.129 0.000 2.561 283 F HA 0.457 4.984 4.527 0.000 0.000 0.321 283 F C 0.656 176.567 175.800 0.185 0.000 1.065 283 F CA -0.755 57.347 58.000 0.171 0.000 0.934 283 F CB 2.050 41.162 39.000 0.187 0.000 1.215 283 F HN 0.222 nan 8.300 nan 0.000 0.471 284 S N 2.002 117.970 115.700 0.447 0.000 2.599 284 S HA 0.835 5.305 4.470 0.000 0.000 0.287 284 S C -1.840 173.000 174.600 0.400 0.000 1.105 284 S CA -0.775 57.640 58.200 0.359 0.000 0.899 284 S CB 2.106 65.470 63.200 0.274 0.000 1.100 284 S HN 0.601 nan 8.310 nan 0.000 0.482 285 L N 1.550 122.969 121.223 0.327 0.000 2.372 285 L HA 0.632 4.972 4.340 0.000 0.000 0.274 285 L C -1.243 175.794 176.870 0.277 0.000 0.988 285 L CA -0.228 54.790 54.840 0.296 0.000 0.833 285 L CB 1.401 43.616 42.059 0.261 0.000 1.236 285 L HN 0.749 nan 8.230 nan 0.000 0.410 286 K N 6.657 127.258 120.400 0.336 0.000 2.450 286 K HA 0.413 4.733 4.320 0.000 0.000 0.257 286 K C -0.871 175.917 176.600 0.314 0.000 0.953 286 K CA -0.729 55.750 56.287 0.319 0.000 0.844 286 K CB 2.123 34.862 32.500 0.398 0.000 1.103 286 K HN 0.607 nan 8.250 nan 0.000 0.429 287 L N 4.580 125.923 121.223 0.200 0.000 2.559 287 L HA 0.044 4.384 4.340 0.000 0.000 0.282 287 L C 0.292 177.302 176.870 0.234 0.000 1.232 287 L CA 0.516 55.434 54.840 0.130 0.000 0.885 287 L CB -0.328 41.764 42.059 0.057 0.000 1.131 287 L HN 0.552 nan 8.230 nan 0.000 0.498 288 F N 0.000 119.994 119.950 0.073 0.000 2.286 288 F HA 0.000 4.527 4.527 0.000 0.000 0.279 288 F CA 0.000 58.045 58.000 0.076 0.000 1.383 288 F CB 0.000 39.063 39.000 0.105 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574