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 1qpi_1_A DATA FIRST_RESID 4 DATA SEQUENCE LNRESVIDAA LELLNETGID GLTTRKLAQK LGIEQPTLYW HVKNKRALLD DATA SEQUENCE ALAVEILARH HDYSLPAAGE SWQSFLRNNA MSFRRALLRY RDGAKVHLGT DATA SEQUENCE RPDEKQYDTV ETQLRFMTEN GFSLRDGLYA ISAVSHFTLG AVLEQQEHTA DATA SEQUENCE ALXXXXXXXX ENLPPLLREA LQIMDSDDGE QAFLHGLESL IRGFEVQLTA DATA SEQUENCE LLQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.882 176.870 0.020 0.000 1.165 4 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 4 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 5 N N 0.998 119.733 118.700 0.059 0.000 2.202 5 N HA -0.028 4.712 4.740 -0.000 0.000 0.216 5 N C 1.256 176.941 175.510 0.293 0.000 1.348 5 N CA 0.970 54.114 53.050 0.157 0.000 0.830 5 N CB 0.178 38.729 38.487 0.106 0.000 0.986 5 N HN 0.601 nan 8.380 nan 0.000 0.416 6 R N -0.191 120.493 120.500 0.308 0.000 2.254 6 R HA 0.127 4.467 4.340 -0.000 0.000 0.195 6 R C 1.455 177.827 176.300 0.120 0.000 0.957 6 R CA 0.553 56.823 56.100 0.284 0.000 1.024 6 R CB 0.024 30.480 30.300 0.259 0.000 0.952 6 R HN 0.595 nan 8.270 nan 0.000 0.484 7 E N 0.496 120.751 120.200 0.093 0.000 2.072 7 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 7 E C 1.121 177.734 176.600 0.022 0.000 0.985 7 E CA 1.379 57.806 56.400 0.045 0.000 0.801 7 E CB 0.093 29.817 29.700 0.040 0.000 0.750 7 E HN 0.383 nan 8.360 nan 0.000 0.452 8 S N -0.092 115.619 115.700 0.017 0.000 2.453 8 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 8 S C 1.927 176.504 174.600 -0.038 0.000 1.005 8 S CA 0.434 58.627 58.200 -0.012 0.000 0.949 8 S CB 0.214 63.401 63.200 -0.022 0.000 0.774 8 S HN 0.104 nan 8.310 nan 0.000 0.510 9 V N 1.626 121.512 119.914 -0.047 0.000 2.283 9 V HA -0.024 4.096 4.120 -0.000 0.000 0.243 9 V C 1.975 178.044 176.094 -0.041 0.000 1.039 9 V CA 1.244 63.497 62.300 -0.078 0.000 1.016 9 V CB -0.400 31.364 31.823 -0.098 0.000 0.650 9 V HN 0.454 nan 8.190 nan 0.000 0.449 10 I N 0.075 120.634 120.570 -0.018 0.000 2.700 10 I HA -0.237 3.933 4.170 -0.000 0.000 0.261 10 I C 1.890 177.992 176.117 -0.026 0.000 1.219 10 I CA 1.340 62.626 61.300 -0.023 0.000 1.463 10 I CB -0.022 37.968 38.000 -0.016 0.000 1.092 10 I HN 0.381 nan 8.210 nan 0.000 0.452 11 D N 0.609 120.999 120.400 -0.017 0.000 2.146 11 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 11 D C 2.229 178.530 176.300 0.002 0.000 0.973 11 D CA 1.397 55.395 54.000 -0.003 0.000 0.860 11 D CB -0.087 40.715 40.800 0.002 0.000 1.015 11 D HN 0.309 nan 8.370 nan 0.000 0.465 12 A N 0.621 123.435 122.820 -0.011 0.000 2.024 12 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 12 A C 2.172 179.753 177.584 -0.005 0.000 1.164 12 A CA 2.024 54.056 52.037 -0.009 0.000 0.643 12 A CB -0.683 18.301 19.000 -0.027 0.000 0.806 12 A HN 0.240 nan 8.150 nan 0.000 0.451 13 A N -0.323 122.488 122.820 -0.015 0.000 1.898 13 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 13 A C 2.093 179.675 177.584 -0.003 0.000 1.181 13 A CA 1.317 53.344 52.037 -0.016 0.000 0.620 13 A CB -0.470 18.511 19.000 -0.031 0.000 0.819 13 A HN 0.464 nan 8.150 nan 0.000 0.442 14 L N -0.934 120.287 121.223 -0.004 0.000 2.201 14 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 14 L C 2.552 179.497 176.870 0.126 0.000 1.105 14 L CA 1.193 56.043 54.840 0.016 0.000 0.775 14 L CB -0.393 41.645 42.059 -0.036 0.000 0.913 14 L HN 0.510 nan 8.230 nan 0.000 0.440 15 E N -0.093 120.161 120.200 0.089 0.000 2.107 15 E HA -0.209 4.140 4.350 -0.000 0.000 0.191 15 E C 2.055 178.691 176.600 0.059 0.000 0.982 15 E CA 0.702 57.152 56.400 0.083 0.000 0.809 15 E CB 0.110 29.841 29.700 0.051 0.000 0.756 15 E HN 0.224 nan 8.360 nan 0.000 0.459 16 L N 0.897 122.143 121.223 0.040 0.000 2.217 16 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 16 L C 2.050 178.942 176.870 0.036 0.000 1.107 16 L CA 0.903 55.759 54.840 0.027 0.000 0.783 16 L CB -0.184 41.882 42.059 0.012 0.000 0.919 16 L HN 0.121 nan 8.230 nan 0.000 0.442 17 L N -0.540 120.716 121.223 0.055 0.000 2.072 17 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 17 L C 2.007 178.925 176.870 0.081 0.000 1.079 17 L CA 1.550 56.429 54.840 0.065 0.000 0.752 17 L CB -0.736 41.371 42.059 0.079 0.000 0.906 17 L HN 0.249 nan 8.230 nan 0.000 0.436 18 N N -0.363 118.403 118.700 0.109 0.000 2.512 18 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 18 N C 1.497 177.023 175.510 0.027 0.000 1.073 18 N CA 0.829 53.921 53.050 0.069 0.000 0.911 18 N CB 0.108 38.632 38.487 0.062 0.000 0.964 18 N HN 0.566 nan 8.380 nan 0.000 0.447 19 E N -1.159 119.058 120.200 0.029 0.000 2.052 19 E HA 0.016 4.365 4.350 -0.000 0.000 0.192 19 E C 1.276 177.881 176.600 0.008 0.000 0.958 19 E CA 1.316 57.723 56.400 0.013 0.000 0.835 19 E CB -0.022 29.686 29.700 0.013 0.000 0.811 19 E HN 0.357 nan 8.360 nan 0.000 0.462 20 T N -1.324 113.237 114.554 0.012 0.000 3.086 20 T HA 0.388 4.738 4.350 -0.000 0.000 0.250 20 T C 0.824 175.529 174.700 0.009 0.000 1.074 20 T CA 0.125 62.229 62.100 0.008 0.000 0.988 20 T CB 0.384 69.257 68.868 0.007 0.000 0.988 20 T HN 0.365 nan 8.240 nan 0.000 0.530 21 G N 1.441 110.250 108.800 0.015 0.000 2.860 21 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.553 21 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.553 21 G C 0.412 175.322 174.900 0.017 0.000 1.439 21 G CA -0.253 44.856 45.100 0.015 0.000 0.879 21 G HN 0.487 nan 8.290 nan 0.000 0.545 22 I N -0.232 120.348 120.570 0.017 0.000 2.657 22 I HA -0.119 4.050 4.170 -0.000 0.000 0.261 22 I C 1.715 177.838 176.117 0.011 0.000 1.212 22 I CA 2.187 63.495 61.300 0.014 0.000 1.453 22 I CB -0.054 37.955 38.000 0.014 0.000 1.092 22 I HN 0.567 nan 8.210 nan 0.000 0.452 23 D N -0.233 120.172 120.400 0.009 0.000 2.338 23 D HA 0.053 4.692 4.640 -0.000 0.000 0.208 23 D C 1.905 178.211 176.300 0.009 0.000 0.997 23 D CA 0.944 54.949 54.000 0.008 0.000 0.880 23 D CB 0.233 41.037 40.800 0.006 0.000 0.980 23 D HN 0.444 nan 8.370 nan 0.000 0.509 24 G N 0.790 109.595 108.800 0.008 0.000 2.985 24 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.209 24 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.209 24 G C 0.702 175.608 174.900 0.010 0.000 1.165 24 G CA -0.185 44.920 45.100 0.008 0.000 0.776 24 G HN 0.090 nan 8.290 nan 0.000 0.541 25 L N 2.409 123.638 121.223 0.011 0.000 2.415 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 25 L C 0.247 177.123 176.870 0.010 0.000 1.244 25 L CA -0.066 54.779 54.840 0.009 0.000 1.113 25 L CB -0.159 41.904 42.059 0.008 0.000 1.352 25 L HN -0.081 nan 8.230 nan 0.000 0.433 26 T N 1.047 115.608 114.554 0.013 0.000 2.855 26 T HA 0.317 4.667 4.350 -0.000 0.000 0.281 26 T C 1.506 176.219 174.700 0.023 0.000 1.007 26 T CA 0.167 62.279 62.100 0.021 0.000 1.009 26 T CB 1.191 70.073 68.868 0.023 0.000 0.983 26 T HN 0.771 nan 8.240 nan 0.000 0.455 27 T N 3.465 118.041 114.554 0.037 0.000 2.592 27 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 27 T C 1.828 176.554 174.700 0.044 0.000 1.060 27 T CA 1.526 63.655 62.100 0.047 0.000 1.167 27 T CB -0.473 68.465 68.868 0.117 0.000 0.863 27 T HN 0.733 nan 8.240 nan 0.000 0.431 28 R N 1.377 121.907 120.500 0.050 0.000 2.105 28 R HA -0.029 4.310 4.340 -0.000 0.000 0.239 28 R C 2.852 179.164 176.300 0.020 0.000 1.135 28 R CA 1.744 57.866 56.100 0.038 0.000 0.967 28 R CB -0.283 30.038 30.300 0.035 0.000 0.861 28 R HN 0.527 nan 8.270 nan 0.000 0.442 29 K N 0.212 120.622 120.400 0.016 0.000 2.148 29 K HA -0.112 4.207 4.320 -0.000 0.000 0.204 29 K C 1.975 178.575 176.600 0.001 0.000 1.050 29 K CA 0.718 57.010 56.287 0.008 0.000 0.942 29 K CB -0.131 32.374 32.500 0.007 0.000 0.724 29 K HN 0.019 nan 8.250 nan 0.000 0.446 30 L N 1.286 122.508 121.223 -0.001 0.000 2.027 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 30 L C 2.197 179.053 176.870 -0.023 0.000 1.074 30 L CA 1.783 56.614 54.840 -0.015 0.000 0.745 30 L CB -0.914 41.132 42.059 -0.022 0.000 0.898 30 L HN 0.112 nan 8.230 nan 0.000 0.433 31 A N -0.775 122.037 122.820 -0.014 0.000 1.873 31 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 31 A C 2.308 179.880 177.584 -0.020 0.000 1.193 31 A CA 2.147 54.173 52.037 -0.017 0.000 0.629 31 A CB -0.963 18.043 19.000 0.010 0.000 0.826 31 A HN 0.691 nan 8.150 nan 0.000 0.447 32 Q N -0.338 119.457 119.800 -0.009 0.000 2.234 32 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 32 Q C 2.010 178.001 176.000 -0.015 0.000 0.980 32 Q CA 2.120 57.918 55.803 -0.009 0.000 0.869 32 Q CB -0.162 28.575 28.738 -0.003 0.000 0.912 32 Q HN 0.699 nan 8.270 nan 0.000 0.436 33 K N 0.227 120.617 120.400 -0.017 0.000 2.062 33 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 33 K C 1.711 178.294 176.600 -0.029 0.000 1.051 33 K CA 0.820 57.096 56.287 -0.019 0.000 0.941 33 K CB 0.037 32.527 32.500 -0.017 0.000 0.719 33 K HN 0.271 nan 8.250 nan 0.000 0.440 34 L N 0.366 121.563 121.223 -0.043 0.000 2.645 34 L HA 0.143 4.483 4.340 -0.000 0.000 0.235 34 L C 1.082 177.919 176.870 -0.055 0.000 1.150 34 L CA 0.419 55.221 54.840 -0.063 0.000 0.911 34 L CB -0.213 41.786 42.059 -0.101 0.000 1.077 34 L HN 0.574 nan 8.230 nan 0.000 0.438 35 G N 1.238 110.016 108.800 -0.037 0.000 2.205 35 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.269 35 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.269 35 G C 0.524 175.406 174.900 -0.031 0.000 0.977 35 G CA 1.096 46.178 45.100 -0.030 0.000 0.652 35 G HN 0.562 nan 8.290 nan 0.000 0.539 36 I N -3.852 116.695 120.570 -0.038 0.000 3.514 36 I HA 0.854 5.024 4.170 -0.000 0.000 0.300 36 I C -0.021 176.090 176.117 -0.010 0.000 1.194 36 I CA -1.298 59.983 61.300 -0.032 0.000 0.968 36 I CB 0.944 38.912 38.000 -0.054 0.000 1.418 36 I HN -0.129 nan 8.210 nan 0.000 0.614 37 E N 1.538 121.741 120.200 0.006 0.000 2.204 37 E HA 0.112 4.462 4.350 -0.000 0.000 0.276 37 E C 0.317 176.948 176.600 0.052 0.000 0.974 37 E CA -0.641 55.774 56.400 0.025 0.000 0.815 37 E CB 1.729 31.444 29.700 0.026 0.000 1.119 37 E HN 0.655 nan 8.360 nan 0.000 0.393 38 Q N 2.916 122.753 119.800 0.062 0.000 1.991 38 Q HA -0.190 4.150 4.340 -0.000 0.000 0.213 38 Q C -0.926 175.187 176.000 0.190 0.000 1.022 38 Q CA 2.402 58.269 55.803 0.106 0.000 0.877 38 Q CB -1.150 27.644 28.738 0.092 0.000 0.970 38 Q HN 0.343 nan 8.270 nan 0.000 0.414 39 P HA -0.070 nan 4.420 nan 0.000 0.234 39 P C 0.724 178.207 177.300 0.305 0.000 1.162 39 P CA 1.134 64.369 63.100 0.225 0.000 0.759 39 P CB -0.267 31.469 31.700 0.060 0.000 0.813 40 T N 0.128 114.824 114.554 0.236 0.000 2.904 40 T HA 0.014 4.363 4.350 -0.000 0.000 0.267 40 T C 1.825 176.738 174.700 0.355 0.000 1.059 40 T CA 0.630 62.880 62.100 0.250 0.000 1.137 40 T CB -0.553 68.395 68.868 0.134 0.000 0.879 40 T HN 0.117 nan 8.240 nan 0.000 0.467 41 L N -0.079 121.293 121.223 0.248 0.000 2.187 41 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 41 L C 1.902 178.858 176.870 0.143 0.000 1.100 41 L CA 1.282 56.211 54.840 0.148 0.000 0.765 41 L CB -0.530 41.521 42.059 -0.013 0.000 0.904 41 L HN 0.321 nan 8.230 nan 0.000 0.437 42 Y N -2.247 118.178 120.300 0.208 0.000 2.616 42 Y HA -0.231 4.318 4.550 -0.001 0.000 0.296 42 Y C 2.024 178.044 175.900 0.200 0.000 1.154 42 Y CA 0.892 59.090 58.100 0.164 0.000 1.325 42 Y CB -0.353 38.169 38.460 0.103 0.000 1.007 42 Y HN 0.282 nan 8.280 nan 0.000 0.542 43 W N -0.363 121.037 121.300 0.166 0.000 2.480 43 W HA -0.097 4.563 4.660 -0.001 0.000 0.299 43 W C 1.766 178.242 176.519 -0.072 0.000 1.187 43 W CA 1.588 58.949 57.345 0.027 0.000 1.347 43 W CB -0.249 29.192 29.460 -0.032 0.000 1.121 43 W HN 0.068 nan 8.180 nan 0.000 0.533 44 H N -0.755 118.680 119.070 0.609 0.000 2.436 44 H HA 0.125 4.681 4.556 -0.000 0.000 0.294 44 H C -0.031 175.369 175.328 0.119 0.000 1.048 44 H CA 1.212 57.536 56.048 0.460 0.000 1.353 44 H CB -0.563 29.394 29.762 0.326 0.000 1.414 44 H HN -0.188 nan 8.280 nan 0.000 0.536 45 V N 0.627 120.617 119.914 0.127 0.000 2.735 45 V HA 0.099 4.218 4.120 -0.000 0.000 0.310 45 V C 1.116 177.163 176.094 -0.078 0.000 1.061 45 V CA -0.997 61.293 62.300 -0.017 0.000 0.913 45 V CB 2.564 34.337 31.823 -0.083 0.000 1.005 45 V HN 0.148 nan 8.190 nan 0.000 0.428 46 K N 3.041 123.410 120.400 -0.053 0.000 2.009 46 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 46 K C 0.476 177.074 176.600 -0.002 0.000 1.049 46 K CA 2.254 58.530 56.287 -0.017 0.000 0.929 46 K CB 0.159 32.652 32.500 -0.012 0.000 0.714 46 K HN 0.959 nan 8.250 nan 0.000 0.440 47 N N -2.617 116.048 118.700 -0.059 0.000 3.227 47 N HA 0.031 4.771 4.740 -0.000 0.000 0.241 47 N C -0.401 175.060 175.510 -0.080 0.000 1.480 47 N CA -0.824 52.200 53.050 -0.044 0.000 0.886 47 N CB 0.784 39.322 38.487 0.085 0.000 1.406 47 N HN -0.179 nan 8.380 nan 0.000 0.514 48 K N -0.088 120.286 120.400 -0.043 0.000 2.044 48 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 48 K C 1.824 178.411 176.600 -0.022 0.000 1.049 48 K CA 1.868 58.134 56.287 -0.034 0.000 0.927 48 K CB -0.100 32.406 32.500 0.010 0.000 0.713 48 K HN 0.549 nan 8.250 nan 0.000 0.443 49 R N 0.289 120.786 120.500 -0.005 0.000 2.083 49 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 49 R C 2.067 178.357 176.300 -0.016 0.000 1.137 49 R CA 1.771 57.867 56.100 -0.007 0.000 0.951 49 R CB -0.514 29.787 30.300 0.001 0.000 0.851 49 R HN 0.278 nan 8.270 nan 0.000 0.434 50 A N 0.856 123.664 122.820 -0.020 0.000 1.940 50 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 50 A C 2.097 179.663 177.584 -0.031 0.000 1.176 50 A CA 1.595 53.617 52.037 -0.026 0.000 0.631 50 A CB -0.713 18.270 19.000 -0.029 0.000 0.814 50 A HN 0.448 nan 8.150 nan 0.000 0.446 51 L N -0.384 120.815 121.223 -0.041 0.000 2.093 51 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 51 L C 2.185 179.035 176.870 -0.033 0.000 1.085 51 L CA 1.603 56.418 54.840 -0.042 0.000 0.755 51 L CB -0.372 41.652 42.059 -0.059 0.000 0.904 51 L HN 0.394 nan 8.230 nan 0.000 0.435 52 L N -0.725 120.482 121.223 -0.027 0.000 2.109 52 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 52 L C 2.165 179.024 176.870 -0.018 0.000 1.086 52 L CA 1.005 55.833 54.840 -0.021 0.000 0.760 52 L CB -0.884 41.166 42.059 -0.014 0.000 0.910 52 L HN 0.278 nan 8.230 nan 0.000 0.437 53 D N 0.588 120.976 120.400 -0.019 0.000 2.144 53 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 53 D C 2.242 178.535 176.300 -0.013 0.000 0.978 53 D CA 1.417 55.407 54.000 -0.016 0.000 0.833 53 D CB 0.011 40.799 40.800 -0.020 0.000 0.961 53 D HN 0.302 nan 8.370 nan 0.000 0.470 54 A N 1.249 124.057 122.820 -0.020 0.000 1.865 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 54 A C 2.429 179.994 177.584 -0.031 0.000 1.191 54 A CA 1.042 53.065 52.037 -0.022 0.000 0.623 54 A CB -0.880 18.107 19.000 -0.023 0.000 0.826 54 A HN 0.194 nan 8.150 nan 0.000 0.444 55 L N -0.854 120.344 121.223 -0.042 0.000 2.046 55 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 55 L C 3.116 179.949 176.870 -0.062 0.000 1.077 55 L CA 1.052 55.847 54.840 -0.075 0.000 0.747 55 L CB -0.766 41.245 42.059 -0.082 0.000 0.896 55 L HN 0.461 nan 8.230 nan 0.000 0.432 56 A N 0.182 122.999 122.820 -0.005 0.000 1.851 56 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 56 A C 2.344 179.976 177.584 0.079 0.000 1.195 56 A CA 2.106 54.184 52.037 0.068 0.000 0.622 56 A CB -0.990 18.069 19.000 0.099 0.000 0.831 56 A HN 0.175 nan 8.150 nan 0.000 0.444 57 V N 0.258 120.202 119.914 0.050 0.000 2.332 57 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 57 V C 2.625 178.730 176.094 0.018 0.000 1.055 57 V CA 2.535 64.861 62.300 0.043 0.000 1.038 57 V CB -0.907 30.923 31.823 0.012 0.000 0.651 57 V HN 0.738 nan 8.190 nan 0.000 0.450 58 E N 0.635 120.823 120.200 -0.019 0.000 2.085 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 58 E C 1.923 178.487 176.600 -0.061 0.000 0.994 58 E CA 1.741 58.111 56.400 -0.050 0.000 0.801 58 E CB -0.432 29.221 29.700 -0.079 0.000 0.743 58 E HN 0.606 nan 8.360 nan 0.000 0.453 59 I N 0.041 120.568 120.570 -0.072 0.000 2.142 59 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 59 I C 2.381 178.581 176.117 0.138 0.000 1.078 59 I CA 1.090 62.384 61.300 -0.011 0.000 1.343 59 I CB -0.320 37.650 38.000 -0.050 0.000 1.046 59 I HN 0.157 nan 8.210 nan 0.000 0.405 60 L N 0.484 121.792 121.223 0.142 0.000 1.994 60 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 60 L C 2.882 179.841 176.870 0.147 0.000 1.071 60 L CA 1.493 56.460 54.840 0.212 0.000 0.745 60 L CB -0.889 41.305 42.059 0.225 0.000 0.892 60 L HN 0.247 nan 8.230 nan 0.000 0.431 61 A N -0.087 122.769 122.820 0.061 0.000 1.940 61 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 61 A C 2.460 180.023 177.584 -0.036 0.000 1.176 61 A CA 2.007 54.048 52.037 0.007 0.000 0.631 61 A CB -0.625 18.368 19.000 -0.013 0.000 0.814 61 A HN 0.378 nan 8.150 nan 0.000 0.446 62 R N -2.331 118.112 120.500 -0.096 0.000 2.119 62 R HA -0.070 4.270 4.340 -0.000 0.000 0.222 62 R C 1.489 177.508 176.300 -0.469 0.000 1.088 62 R CA 1.412 57.332 56.100 -0.300 0.000 0.984 62 R CB -0.058 29.996 30.300 -0.410 0.000 0.884 62 R HN 0.701 nan 8.270 nan 0.000 0.447 63 H N -3.105 116.054 119.070 0.147 0.000 3.067 63 H HA 0.042 4.598 4.556 -0.000 0.000 0.241 63 H C 0.112 175.566 175.328 0.211 0.000 0.961 63 H CA -0.076 56.068 56.048 0.159 0.000 1.123 63 H CB 0.018 29.878 29.762 0.163 0.000 1.448 63 H HN 0.105 nan 8.280 nan 0.000 0.457 64 H N 3.748 122.936 119.070 0.198 0.000 3.195 64 H HA 0.048 4.604 4.556 0.000 0.000 0.241 64 H C 0.127 175.536 175.328 0.136 0.000 1.823 64 H CA -0.644 55.511 56.048 0.178 0.000 1.466 64 H CB -0.514 29.356 29.762 0.180 0.000 1.819 64 H HN 0.404 nan 8.280 nan 0.000 0.575 65 D N 0.831 121.349 120.400 0.196 0.000 2.117 65 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 65 D C 0.670 176.967 176.300 -0.005 0.000 0.982 65 D CA 0.725 54.760 54.000 0.057 0.000 0.828 65 D CB -0.649 40.200 40.800 0.082 0.000 0.967 65 D HN 0.362 nan 8.370 nan 0.000 0.464 66 Y N 1.488 121.820 120.300 0.053 0.000 2.889 66 Y HA 0.162 4.712 4.550 -0.000 0.000 0.367 66 Y C 1.081 176.978 175.900 -0.004 0.000 1.197 66 Y CA -0.853 57.289 58.100 0.070 0.000 1.993 66 Y CB -0.558 37.998 38.460 0.161 0.000 2.112 66 Y HN 0.052 nan 8.280 nan 0.000 0.413 67 S N -0.568 115.084 115.700 -0.079 0.000 2.501 67 S HA 0.207 4.677 4.470 -0.000 0.000 0.220 67 S C 0.278 174.964 174.600 0.142 0.000 0.997 67 S CA 0.063 58.210 58.200 -0.089 0.000 0.919 67 S CB 0.390 63.430 63.200 -0.266 0.000 0.778 67 S HN 0.322 nan 8.310 nan 0.000 0.523 68 L N 2.436 123.683 121.223 0.040 0.000 2.354 68 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 68 L C -2.653 174.069 176.870 -0.247 0.000 1.005 68 L CA -2.750 52.002 54.840 -0.148 0.000 0.819 68 L CB 2.290 44.236 42.059 -0.189 0.000 1.311 68 L HN -0.068 nan 8.230 nan 0.000 0.423 69 P HA 0.153 nan 4.420 nan 0.000 0.275 69 P C -0.786 176.362 177.300 -0.253 0.000 1.227 69 P CA -0.263 62.453 63.100 -0.641 0.000 0.781 69 P CB 1.345 32.113 31.700 -1.553 0.000 0.906 70 A N 3.289 126.075 122.820 -0.056 0.000 2.296 70 A HA 0.529 4.849 4.320 -0.000 0.000 0.264 70 A C 0.484 178.090 177.584 0.037 0.000 1.097 70 A CA -0.312 51.710 52.037 -0.025 0.000 0.811 70 A CB -0.254 18.772 19.000 0.044 0.000 1.072 70 A HN 0.630 nan 8.150 nan 0.000 0.495 71 A N -0.394 122.448 122.820 0.036 0.000 2.492 71 A HA 0.491 4.811 4.320 -0.000 0.000 0.254 71 A C 1.476 179.117 177.584 0.095 0.000 1.091 71 A CA 0.648 52.724 52.037 0.066 0.000 0.768 71 A CB -0.976 18.046 19.000 0.038 0.000 1.028 71 A HN 2.717 nan 8.150 nan 0.000 0.498 72 G N 1.389 110.266 108.800 0.128 0.000 2.179 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 72 G C 0.185 175.182 174.900 0.161 0.000 0.977 72 G CA 0.553 45.725 45.100 0.121 0.000 0.641 72 G HN 1.098 nan 8.290 nan 0.000 0.533 73 E N 1.340 121.681 120.200 0.236 0.000 2.373 73 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 73 E C 1.176 178.005 176.600 0.383 0.000 1.032 73 E CA 0.160 56.722 56.400 0.270 0.000 0.889 73 E CB 0.407 30.269 29.700 0.270 0.000 0.984 73 E HN 0.544 nan 8.360 nan 0.000 0.425 74 S N 4.857 120.703 115.700 0.244 0.000 2.585 74 S HA -0.003 4.467 4.470 -0.000 0.000 0.273 74 S C 1.367 176.191 174.600 0.373 0.000 1.339 74 S CA -0.514 57.795 58.200 0.182 0.000 1.028 74 S CB 0.360 63.529 63.200 -0.052 0.000 0.906 74 S HN 0.824 nan 8.310 nan 0.000 0.528 75 W N 1.729 123.293 121.300 0.439 0.000 2.363 75 W HA -0.191 4.469 4.660 -0.000 0.000 0.296 75 W C 1.187 177.934 176.519 0.380 0.000 1.212 75 W CA 1.108 58.802 57.345 0.582 0.000 1.260 75 W CB -1.391 28.330 29.460 0.434 0.000 1.131 75 W HN 0.664 nan 8.180 nan 0.000 0.530 76 Q N 1.603 121.132 119.800 -0.452 0.000 2.030 76 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 76 Q C 2.626 178.584 176.000 -0.070 0.000 0.986 76 Q CA 3.033 58.576 55.803 -0.434 0.000 0.843 76 Q CB -1.089 27.215 28.738 -0.722 0.000 0.904 76 Q HN 0.228 nan 8.270 nan 0.000 0.420 77 S N -0.705 114.972 115.700 -0.039 0.000 2.399 77 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 77 S C 1.486 176.117 174.600 0.052 0.000 1.022 77 S CA 0.811 59.016 58.200 0.008 0.000 0.983 77 S CB -0.302 62.921 63.200 0.038 0.000 0.803 77 S HN 0.424 nan 8.310 nan 0.000 0.480 78 F N 2.463 122.438 119.950 0.041 0.000 2.039 78 F HA 0.024 4.551 4.527 0.000 0.000 0.294 78 F C 1.816 177.610 175.800 -0.010 0.000 1.130 78 F CA 1.481 59.471 58.000 -0.016 0.000 1.189 78 F CB -1.016 37.910 39.000 -0.124 0.000 0.983 78 F HN 0.146 nan 8.300 nan 0.000 0.471 79 L N 0.262 121.316 121.223 -0.281 0.000 2.034 79 L HA -0.328 4.012 4.340 -0.000 0.000 0.217 79 L C 2.792 179.537 176.870 -0.208 0.000 1.077 79 L CA 2.091 56.755 54.840 -0.294 0.000 0.769 79 L CB -0.912 41.221 42.059 0.124 0.000 0.890 79 L HN 0.222 nan 8.230 nan 0.000 0.435 80 R N 0.244 120.676 120.500 -0.114 0.000 2.088 80 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 80 R C 2.250 178.457 176.300 -0.155 0.000 1.136 80 R CA 1.966 58.008 56.100 -0.096 0.000 0.926 80 R CB -0.183 30.065 30.300 -0.087 0.000 0.837 80 R HN 0.401 nan 8.270 nan 0.000 0.429 81 N N 0.750 119.272 118.700 -0.296 0.000 2.149 81 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 81 N C 1.487 176.739 175.510 -0.430 0.000 1.019 81 N CA 1.356 54.104 53.050 -0.504 0.000 0.857 81 N CB -0.624 37.231 38.487 -1.054 0.000 0.997 81 N HN 0.444 nan 8.380 nan 0.000 0.426 82 N N 0.888 119.334 118.700 -0.423 0.000 2.080 82 N HA -0.106 4.634 4.740 -0.000 0.000 0.189 82 N C 1.673 177.205 175.510 0.037 0.000 1.036 82 N CA 1.282 54.236 53.050 -0.159 0.000 0.846 82 N CB 0.022 38.132 38.487 -0.627 0.000 1.015 82 N HN 0.128 nan 8.380 nan 0.000 0.423 83 A N 1.370 124.199 122.820 0.015 0.000 1.940 83 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 83 A C 2.258 179.994 177.584 0.253 0.000 1.176 83 A CA 1.304 53.475 52.037 0.223 0.000 0.631 83 A CB -0.501 18.674 19.000 0.293 0.000 0.814 83 A HN 0.398 nan 8.150 nan 0.000 0.446 84 M N -1.033 118.680 119.600 0.189 0.000 2.229 84 M HA -0.086 4.393 4.480 -0.000 0.000 0.264 84 M C 2.463 178.797 176.300 0.057 0.000 1.063 84 M CA 1.508 56.910 55.300 0.170 0.000 1.114 84 M CB -0.225 32.456 32.600 0.136 0.000 1.387 84 M HN 0.527 nan 8.290 nan 0.000 0.420 85 S N 0.340 116.092 115.700 0.086 0.000 2.371 85 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 85 S C 1.726 176.293 174.600 -0.054 0.000 1.029 85 S CA 0.682 58.964 58.200 0.138 0.000 0.978 85 S CB -0.248 63.194 63.200 0.403 0.000 0.833 85 S HN 0.444 nan 8.310 nan 0.000 0.466 86 F N 3.345 123.014 119.950 -0.469 0.000 2.046 86 F HA -0.027 4.500 4.527 0.000 0.000 0.297 86 F C 2.437 178.009 175.800 -0.381 0.000 1.123 86 F CA 2.108 59.685 58.000 -0.704 0.000 1.199 86 F CB -1.175 37.537 39.000 -0.479 0.000 0.972 86 F HN 0.207 nan 8.300 nan 0.000 0.474 87 R N 0.346 120.565 120.500 -0.468 0.000 2.096 87 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 87 R C 2.586 178.635 176.300 -0.419 0.000 1.139 87 R CA 1.885 57.615 56.100 -0.617 0.000 0.952 87 R CB -0.556 29.286 30.300 -0.763 0.000 0.854 87 R HN 0.307 nan 8.270 nan 0.000 0.436 88 R N -0.145 120.197 120.500 -0.263 0.000 2.127 88 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 88 R C 2.053 178.264 176.300 -0.149 0.000 1.134 88 R CA 1.394 57.389 56.100 -0.174 0.000 0.975 88 R CB -0.203 30.050 30.300 -0.078 0.000 0.865 88 R HN 0.380 nan 8.270 nan 0.000 0.447 89 A N 0.880 123.637 122.820 -0.105 0.000 1.873 89 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 89 A C 2.140 179.713 177.584 -0.019 0.000 1.186 89 A CA 0.939 52.987 52.037 0.018 0.000 0.616 89 A CB -0.498 18.577 19.000 0.125 0.000 0.823 89 A HN 0.292 nan 8.150 nan 0.000 0.442 90 L N -0.537 120.583 121.223 -0.171 0.000 2.042 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 90 L C 2.430 179.227 176.870 -0.122 0.000 1.076 90 L CA 1.071 55.808 54.840 -0.171 0.000 0.749 90 L CB -0.570 41.258 42.059 -0.384 0.000 0.893 90 L HN 0.354 nan 8.230 nan 0.000 0.432 91 L N -0.689 120.418 121.223 -0.193 0.000 2.362 91 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 91 L C 2.653 179.407 176.870 -0.193 0.000 1.134 91 L CA 0.695 55.425 54.840 -0.184 0.000 0.807 91 L CB -0.391 41.540 42.059 -0.213 0.000 0.927 91 L HN 0.229 nan 8.230 nan 0.000 0.447 92 R N -1.049 119.309 120.500 -0.236 0.000 2.189 92 R HA -0.022 4.318 4.340 -0.000 0.000 0.218 92 R C -0.363 175.538 176.300 -0.665 0.000 1.074 92 R CA 0.632 56.451 56.100 -0.467 0.000 0.991 92 R CB 0.103 29.991 30.300 -0.687 0.000 0.883 92 R HN 0.198 nan 8.270 nan 0.000 0.457 93 Y N -0.049 120.196 120.300 -0.092 0.000 2.409 93 Y HA 0.307 4.857 4.550 -0.001 0.000 0.343 93 Y C 0.269 176.139 175.900 -0.049 0.000 0.973 93 Y CA -1.129 56.942 58.100 -0.048 0.000 1.064 93 Y CB 1.121 39.574 38.460 -0.010 0.000 1.207 93 Y HN -0.243 nan 8.280 nan 0.000 0.452 94 R N 2.996 123.541 120.500 0.076 0.000 2.484 94 R HA -0.063 4.277 4.340 -0.000 0.000 0.293 94 R C -0.407 175.925 176.300 0.053 0.000 1.023 94 R CA 1.003 57.122 56.100 0.033 0.000 1.037 94 R CB -0.043 30.268 30.300 0.019 0.000 0.951 94 R HN 0.962 nan 8.270 nan 0.000 0.418 95 D N 2.310 122.724 120.400 0.024 0.000 3.077 95 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 95 D C 1.067 177.391 176.300 0.039 0.000 1.125 95 D CA 1.226 55.240 54.000 0.023 0.000 0.970 95 D CB -1.029 39.785 40.800 0.024 0.000 1.110 95 D HN 0.887 nan 8.370 nan 0.000 0.419 96 G N 0.942 109.778 108.800 0.059 0.000 2.513 96 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 96 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 96 G C 1.750 176.681 174.900 0.052 0.000 1.160 96 G CA 2.227 47.373 45.100 0.076 0.000 0.767 96 G HN 0.577 nan 8.290 nan 0.000 0.571 97 A N 0.231 123.050 122.820 -0.001 0.000 1.930 97 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 97 A C 2.296 179.925 177.584 0.075 0.000 1.175 97 A CA 1.992 54.033 52.037 0.007 0.000 0.627 97 A CB -0.335 18.622 19.000 -0.072 0.000 0.815 97 A HN 0.385 nan 8.150 nan 0.000 0.443 98 K N -0.493 119.932 120.400 0.041 0.000 2.057 98 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 98 K C 1.910 178.535 176.600 0.041 0.000 1.050 98 K CA 1.335 57.643 56.287 0.035 0.000 0.935 98 K CB -0.285 32.226 32.500 0.019 0.000 0.715 98 K HN 0.290 nan 8.250 nan 0.000 0.439 99 V N 0.658 120.602 119.914 0.051 0.000 2.332 99 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 99 V C 2.240 178.370 176.094 0.060 0.000 1.055 99 V CA 2.264 64.590 62.300 0.044 0.000 1.038 99 V CB -0.650 31.198 31.823 0.041 0.000 0.651 99 V HN 0.412 nan 8.190 nan 0.000 0.450 100 H N 0.030 119.118 119.070 0.030 0.000 2.321 100 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 100 H C 1.943 177.312 175.328 0.069 0.000 1.087 100 H CA 2.193 58.279 56.048 0.063 0.000 1.319 100 H CB -0.313 29.507 29.762 0.096 0.000 1.379 100 H HN 0.271 nan 8.280 nan 0.000 0.501 101 L N 0.320 121.509 121.223 -0.058 0.000 2.129 101 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 101 L C 2.437 179.247 176.870 -0.100 0.000 1.087 101 L CA 2.189 56.980 54.840 -0.082 0.000 0.757 101 L CB -1.084 40.987 42.059 0.019 0.000 0.896 101 L HN 0.454 nan 8.230 nan 0.000 0.434 102 G N -1.625 107.134 108.800 -0.069 0.000 2.448 102 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 102 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 102 G C 0.772 175.633 174.900 -0.066 0.000 1.135 102 G CA 0.685 45.755 45.100 -0.050 0.000 0.784 102 G HN 0.551 nan 8.290 nan 0.000 0.543 103 T N -0.512 113.978 114.554 -0.106 0.000 2.919 103 T HA 0.506 4.856 4.350 -0.000 0.000 0.302 103 T C 0.277 174.925 174.700 -0.087 0.000 1.031 103 T CA -0.730 61.316 62.100 -0.089 0.000 1.127 103 T CB 1.682 70.501 68.868 -0.081 0.000 0.952 103 T HN -0.066 nan 8.240 nan 0.000 0.540 104 R N 2.972 123.444 120.500 -0.047 0.000 2.490 104 R HA 0.376 4.716 4.340 -0.000 0.000 0.278 104 R C -2.024 174.261 176.300 -0.024 0.000 1.069 104 R CA -2.200 53.884 56.100 -0.028 0.000 1.080 104 R CB 0.107 30.400 30.300 -0.013 0.000 1.030 104 R HN 0.672 nan 8.270 nan 0.000 0.491 105 P HA -0.060 nan 4.420 nan 0.000 0.264 105 P C -0.467 176.816 177.300 -0.029 0.000 1.183 105 P CA -0.094 63.012 63.100 0.010 0.000 0.763 105 P CB 0.417 32.147 31.700 0.050 0.000 0.807 106 D N 1.490 121.865 120.400 -0.042 0.000 2.417 106 D HA -0.054 4.586 4.640 -0.000 0.000 0.250 106 D C 1.195 177.341 176.300 -0.256 0.000 1.166 106 D CA 0.139 54.077 54.000 -0.104 0.000 0.881 106 D CB 0.533 41.299 40.800 -0.057 0.000 1.164 106 D HN 0.428 nan 8.370 nan 0.000 0.467 107 E N 2.815 122.792 120.200 -0.373 0.000 2.150 107 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 107 E C 0.895 177.104 176.600 -0.652 0.000 0.985 107 E CA 0.784 56.702 56.400 -0.803 0.000 0.814 107 E CB 0.210 29.598 29.700 -0.520 0.000 0.752 107 E HN 0.443 nan 8.360 nan 0.000 0.466 108 K N 0.089 120.311 120.400 -0.295 0.000 2.555 108 K HA -0.031 4.289 4.320 -0.000 0.000 0.193 108 K C 1.259 177.803 176.600 -0.093 0.000 1.032 108 K CA 0.491 56.687 56.287 -0.152 0.000 1.004 108 K CB 0.213 32.657 32.500 -0.093 0.000 0.804 108 K HN 0.135 nan 8.250 nan 0.000 0.496 109 Q N -0.813 118.923 119.800 -0.107 0.000 2.155 109 Q HA 0.097 4.437 4.340 -0.000 0.000 0.220 109 Q C 0.386 176.435 176.000 0.081 0.000 0.819 109 Q CA -0.122 55.672 55.803 -0.014 0.000 1.032 109 Q CB 0.529 29.261 28.738 -0.010 0.000 1.151 109 Q HN 0.292 nan 8.270 nan 0.000 0.487 110 Y N 1.830 122.128 120.300 -0.003 0.000 2.207 110 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 110 Y C 1.786 177.681 175.900 -0.009 0.000 1.156 110 Y CA 0.991 59.089 58.100 -0.003 0.000 1.182 110 Y CB 0.013 38.471 38.460 -0.003 0.000 0.979 110 Y HN 0.196 nan 8.280 nan 0.000 0.521 111 D N -1.370 119.127 120.400 0.162 0.000 2.144 111 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 111 D C 2.119 178.441 176.300 0.037 0.000 0.978 111 D CA 1.714 55.758 54.000 0.073 0.000 0.833 111 D CB -0.505 40.323 40.800 0.047 0.000 0.961 111 D HN 0.262 nan 8.370 nan 0.000 0.470 112 T N 0.743 115.317 114.554 0.033 0.000 2.777 112 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 112 T C 2.281 176.993 174.700 0.019 0.000 1.040 112 T CA 0.588 62.691 62.100 0.005 0.000 1.141 112 T CB -0.241 68.623 68.868 -0.006 0.000 0.868 112 T HN -0.045 nan 8.240 nan 0.000 0.444 113 V N 1.567 121.511 119.914 0.051 0.000 2.233 113 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 113 V C 2.668 178.780 176.094 0.031 0.000 1.050 113 V CA 1.638 63.970 62.300 0.055 0.000 1.010 113 V CB -0.491 31.387 31.823 0.092 0.000 0.637 113 V HN 0.461 nan 8.190 nan 0.000 0.444 114 E N -0.146 120.069 120.200 0.025 0.000 2.160 114 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 114 E C 2.285 178.884 176.600 -0.002 0.000 0.991 114 E CA 1.877 58.278 56.400 0.001 0.000 0.810 114 E CB -0.177 29.517 29.700 -0.011 0.000 0.742 114 E HN 0.632 nan 8.360 nan 0.000 0.466 115 T N 0.890 115.440 114.554 -0.007 0.000 2.821 115 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 115 T C 1.859 176.545 174.700 -0.024 0.000 1.046 115 T CA 0.945 63.033 62.100 -0.020 0.000 1.139 115 T CB -0.066 68.774 68.868 -0.046 0.000 0.871 115 T HN 0.223 nan 8.240 nan 0.000 0.454 116 Q N 0.381 120.160 119.800 -0.035 0.000 2.084 116 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 116 Q C 2.379 178.407 176.000 0.047 0.000 0.978 116 Q CA 1.084 56.872 55.803 -0.024 0.000 0.844 116 Q CB -0.358 28.425 28.738 0.074 0.000 0.898 116 Q HN 0.460 nan 8.270 nan 0.000 0.426 117 L N 0.097 121.332 121.223 0.020 0.000 1.994 117 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 117 L C 2.683 179.554 176.870 0.002 0.000 1.071 117 L CA 1.345 56.182 54.840 -0.005 0.000 0.745 117 L CB -0.446 41.600 42.059 -0.021 0.000 0.892 117 L HN 0.200 nan 8.230 nan 0.000 0.431 118 R N -0.210 120.298 120.500 0.014 0.000 2.091 118 R HA -0.251 4.089 4.340 -0.000 0.000 0.238 118 R C 2.398 178.718 176.300 0.033 0.000 1.136 118 R CA 1.869 57.976 56.100 0.012 0.000 0.959 118 R CB -0.446 29.860 30.300 0.011 0.000 0.856 118 R HN 0.220 nan 8.270 nan 0.000 0.437 119 F N 0.784 120.681 119.950 -0.087 0.000 2.154 119 F HA -0.289 4.237 4.527 -0.000 0.000 0.301 119 F C 1.953 177.726 175.800 -0.046 0.000 1.087 119 F CA 1.559 59.509 58.000 -0.084 0.000 1.274 119 F CB -0.010 38.884 39.000 -0.177 0.000 1.009 119 F HN 0.041 nan 8.300 nan 0.000 0.485 120 M N 0.014 119.630 119.600 0.028 0.000 2.132 120 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 120 M C 2.148 178.413 176.300 -0.058 0.000 1.065 120 M CA 2.000 57.212 55.300 -0.147 0.000 1.122 120 M CB -1.953 30.428 32.600 -0.364 0.000 1.365 120 M HN 0.146 nan 8.290 nan 0.000 0.411 121 T N -0.164 114.363 114.554 -0.046 0.000 2.833 121 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 121 T C 1.570 176.246 174.700 -0.040 0.000 1.054 121 T CA 1.259 63.347 62.100 -0.020 0.000 1.135 121 T CB -0.374 68.475 68.868 -0.032 0.000 0.869 121 T HN 0.486 nan 8.240 nan 0.000 0.466 122 E N 1.007 121.152 120.200 -0.091 0.000 2.482 122 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 122 E C 1.209 177.737 176.600 -0.120 0.000 1.047 122 E CA 0.229 56.562 56.400 -0.113 0.000 0.869 122 E CB 0.073 29.683 29.700 -0.150 0.000 0.836 122 E HN 0.399 nan 8.360 nan 0.000 0.520 123 N N -0.808 117.835 118.700 -0.095 0.000 2.291 123 N HA 0.086 4.826 4.740 -0.000 0.000 0.244 123 N C 0.409 175.971 175.510 0.087 0.000 1.216 123 N CA 0.567 53.619 53.050 0.005 0.000 0.879 123 N CB 1.712 40.221 38.487 0.036 0.000 1.167 123 N HN 0.240 nan 8.380 nan 0.000 0.515 124 G N 0.467 109.274 108.800 0.012 0.000 2.307 124 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.210 124 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.210 124 G C -0.079 174.710 174.900 -0.184 0.000 1.005 124 G CA -0.538 44.495 45.100 -0.111 0.000 0.634 124 G HN 0.186 nan 8.290 nan 0.000 0.496 125 F N 3.030 122.848 119.950 -0.220 0.000 2.418 125 F HA 0.597 5.123 4.527 -0.000 0.000 0.341 125 F C 1.462 177.162 175.800 -0.166 0.000 1.120 125 F CA 0.002 57.868 58.000 -0.223 0.000 1.232 125 F CB 1.177 40.003 39.000 -0.290 0.000 1.175 125 F HN 0.325 nan 8.300 nan 0.000 0.569 126 S N 2.112 117.827 115.700 0.024 0.000 2.632 126 S HA 0.232 4.702 4.470 -0.000 0.000 0.267 126 S C 0.930 175.505 174.600 -0.040 0.000 1.193 126 S CA -0.601 57.581 58.200 -0.030 0.000 1.003 126 S CB 0.443 63.606 63.200 -0.062 0.000 1.073 126 S HN 0.612 nan 8.310 nan 0.000 0.553 127 L N 1.618 122.793 121.223 -0.080 0.000 1.988 127 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 127 L C 2.966 179.726 176.870 -0.184 0.000 1.071 127 L CA 2.211 56.987 54.840 -0.107 0.000 0.744 127 L CB -1.261 40.742 42.059 -0.094 0.000 0.893 127 L HN 0.914 nan 8.230 nan 0.000 0.433 128 R N -0.774 119.568 120.500 -0.264 0.000 2.103 128 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 128 R C 1.599 177.526 176.300 -0.622 0.000 1.142 128 R CA 2.014 57.779 56.100 -0.557 0.000 0.960 128 R CB -1.327 28.599 30.300 -0.624 0.000 0.858 128 R HN 0.341 nan 8.270 nan 0.000 0.439 129 D N 0.488 120.720 120.400 -0.280 0.000 2.178 129 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 129 D C 1.985 178.261 176.300 -0.040 0.000 0.974 129 D CA 1.586 55.550 54.000 -0.060 0.000 0.841 129 D CB -0.417 40.426 40.800 0.071 0.000 0.953 129 D HN 0.568 nan 8.370 nan 0.000 0.478 130 G N 0.615 109.324 108.800 -0.151 0.000 2.396 130 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 130 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 130 G C 1.553 176.283 174.900 -0.284 0.000 1.166 130 G CA 0.375 45.228 45.100 -0.412 0.000 0.793 130 G HN 0.231 nan 8.290 nan 0.000 0.533 131 L N -0.150 120.965 121.223 -0.180 0.000 1.970 131 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 131 L C 2.579 179.496 176.870 0.078 0.000 1.071 131 L CA 1.673 56.475 54.840 -0.063 0.000 0.751 131 L CB -0.859 41.160 42.059 -0.067 0.000 0.889 131 L HN 0.242 nan 8.230 nan 0.000 0.432 132 Y N 0.287 120.534 120.300 -0.089 0.000 2.207 132 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 132 Y C 2.663 178.489 175.900 -0.124 0.000 1.156 132 Y CA 0.788 58.856 58.100 -0.053 0.000 1.182 132 Y CB -1.704 36.761 38.460 0.007 0.000 0.979 132 Y HN 0.374 nan 8.280 nan 0.000 0.521 133 A N 0.309 123.025 122.820 -0.175 0.000 1.858 133 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 133 A C 2.403 179.778 177.584 -0.349 0.000 1.190 133 A CA 1.679 53.292 52.037 -0.706 0.000 0.617 133 A CB -1.072 17.212 19.000 -1.194 0.000 0.827 133 A HN 0.395 nan 8.150 nan 0.000 0.443 134 I N -0.082 120.343 120.570 -0.243 0.000 2.286 134 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 134 I C 2.661 178.733 176.117 -0.076 0.000 1.115 134 I CA 1.391 62.625 61.300 -0.111 0.000 1.392 134 I CB -0.299 37.658 38.000 -0.071 0.000 1.065 134 I HN 0.247 nan 8.210 nan 0.000 0.418 135 S N 0.902 116.543 115.700 -0.097 0.000 2.348 135 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 135 S C 2.333 176.736 174.600 -0.329 0.000 1.033 135 S CA 1.300 59.337 58.200 -0.272 0.000 1.010 135 S CB -0.464 62.608 63.200 -0.213 0.000 0.891 135 S HN 0.536 nan 8.310 nan 0.000 0.442 136 A N 1.481 124.286 122.820 -0.026 0.000 1.884 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 136 A C 2.368 180.105 177.584 0.256 0.000 1.197 136 A CA 2.028 54.178 52.037 0.187 0.000 0.637 136 A CB -1.232 17.996 19.000 0.380 0.000 0.827 136 A HN 0.344 nan 8.150 nan 0.000 0.450 137 V N 0.872 120.941 119.914 0.259 0.000 2.332 137 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 137 V C 2.923 179.216 176.094 0.331 0.000 1.055 137 V CA 2.496 64.982 62.300 0.310 0.000 1.038 137 V CB -0.946 31.023 31.823 0.242 0.000 0.651 137 V HN 0.843 nan 8.190 nan 0.000 0.450 138 S N -1.534 114.282 115.700 0.193 0.000 2.470 138 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 138 S C 1.729 176.557 174.600 0.380 0.000 1.006 138 S CA 0.906 59.272 58.200 0.277 0.000 0.934 138 S CB -0.618 62.638 63.200 0.092 0.000 0.778 138 S HN 0.752 nan 8.310 nan 0.000 0.517 139 H N -0.123 119.107 119.070 0.266 0.000 2.333 139 H HA 0.041 4.597 4.556 0.000 0.000 0.302 139 H C 1.934 177.399 175.328 0.229 0.000 1.075 139 H CA 1.449 57.629 56.048 0.221 0.000 1.348 139 H CB -0.238 29.635 29.762 0.185 0.000 1.393 139 H HN 0.495 nan 8.280 nan 0.000 0.509 140 F N 1.770 121.896 119.950 0.292 0.000 2.095 140 F HA -0.228 4.299 4.527 0.000 0.000 0.298 140 F C 2.215 178.156 175.800 0.235 0.000 1.104 140 F CA 1.698 59.829 58.000 0.219 0.000 1.232 140 F CB -0.681 38.429 39.000 0.182 0.000 0.987 140 F HN -0.072 nan 8.300 nan 0.000 0.475 141 T N 1.507 116.126 114.554 0.107 0.000 2.788 141 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 141 T C 1.820 176.420 174.700 -0.168 0.000 1.044 141 T CA 1.448 63.534 62.100 -0.024 0.000 1.139 141 T CB -0.535 68.499 68.868 0.276 0.000 0.867 141 T HN 0.251 nan 8.240 nan 0.000 0.454 142 L N 1.527 122.764 121.223 0.023 0.000 1.988 142 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 142 L C 2.686 179.519 176.870 -0.062 0.000 1.071 142 L CA 2.107 56.949 54.840 0.003 0.000 0.744 142 L CB -1.353 40.829 42.059 0.206 0.000 0.893 142 L HN 0.276 nan 8.230 nan 0.000 0.433 143 G N -0.979 107.806 108.800 -0.025 0.000 2.469 143 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 143 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 143 G C 1.576 176.402 174.900 -0.123 0.000 1.150 143 G CA 1.095 46.167 45.100 -0.047 0.000 0.763 143 G HN 0.674 nan 8.290 nan 0.000 0.561 144 A N -0.015 122.654 122.820 -0.252 0.000 1.873 144 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 144 A C 2.603 180.044 177.584 -0.238 0.000 1.186 144 A CA 1.925 53.790 52.037 -0.287 0.000 0.616 144 A CB -0.576 18.140 19.000 -0.475 0.000 0.823 144 A HN 0.304 nan 8.150 nan 0.000 0.442 145 V N 0.100 119.844 119.914 -0.284 0.000 2.453 145 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 145 V C 2.508 178.506 176.094 -0.159 0.000 1.048 145 V CA 1.532 63.674 62.300 -0.264 0.000 1.049 145 V CB -0.824 30.789 31.823 -0.350 0.000 0.672 145 V HN 0.527 nan 8.190 nan 0.000 0.457 146 L N -0.320 120.830 121.223 -0.122 0.000 2.012 146 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 146 L C 2.858 179.700 176.870 -0.047 0.000 1.073 146 L CA 1.566 56.367 54.840 -0.064 0.000 0.748 146 L CB -0.571 41.466 42.059 -0.037 0.000 0.891 146 L HN 0.328 nan 8.230 nan 0.000 0.431 147 E N -0.237 119.931 120.200 -0.053 0.000 2.047 147 E HA -0.285 4.065 4.350 -0.000 0.000 0.191 147 E C 2.019 178.614 176.600 -0.008 0.000 0.987 147 E CA 1.252 57.636 56.400 -0.028 0.000 0.799 147 E CB -0.273 29.404 29.700 -0.039 0.000 0.752 147 E HN 0.519 nan 8.360 nan 0.000 0.449 148 Q N 0.655 120.427 119.800 -0.047 0.000 2.135 148 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 148 Q C 2.036 178.061 176.000 0.042 0.000 0.981 148 Q CA 1.431 57.227 55.803 -0.012 0.000 0.856 148 Q CB 0.079 28.772 28.738 -0.075 0.000 0.902 148 Q HN 0.316 nan 8.270 nan 0.000 0.425 149 Q N -0.137 119.654 119.800 -0.015 0.000 2.123 149 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 149 Q C 1.765 177.765 176.000 0.001 0.000 0.966 149 Q CA 1.246 57.039 55.803 -0.017 0.000 0.845 149 Q CB 0.082 28.794 28.738 -0.043 0.000 0.907 149 Q HN 0.459 nan 8.270 nan 0.000 0.439 150 E N 0.112 120.321 120.200 0.014 0.000 2.208 150 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 150 E C 2.001 178.622 176.600 0.034 0.000 0.988 150 E CA 0.548 56.958 56.400 0.016 0.000 0.828 150 E CB 0.072 29.781 29.700 0.016 0.000 0.763 150 E HN 0.390 nan 8.360 nan 0.000 0.478 151 H N -0.317 118.733 119.070 -0.032 0.000 2.333 151 H HA -0.047 4.509 4.556 0.000 0.000 0.302 151 H C 1.645 176.955 175.328 -0.029 0.000 1.075 151 H CA 1.794 57.825 56.048 -0.028 0.000 1.348 151 H CB 0.022 29.767 29.762 -0.029 0.000 1.393 151 H HN 0.096 nan 8.280 nan 0.000 0.509 152 T N 1.471 115.928 114.554 -0.162 0.000 2.746 152 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 152 T C 1.929 176.524 174.700 -0.174 0.000 1.039 152 T CA 1.283 63.258 62.100 -0.208 0.000 1.142 152 T CB -0.472 68.367 68.868 -0.049 0.000 0.866 152 T HN 0.529 nan 8.240 nan 0.000 0.444 153 A N 1.313 124.070 122.820 -0.106 0.000 2.773 153 A HA 0.566 4.886 4.320 -0.000 0.000 0.185 153 A C 1.592 179.126 177.584 -0.083 0.000 1.559 153 A CA 0.710 52.701 52.037 -0.077 0.000 0.663 153 A CB -1.323 17.650 19.000 -0.045 0.000 1.098 153 A HN 1.213 nan 8.150 nan 0.000 0.495 154 A N -1.642 121.144 122.820 -0.057 0.000 2.203 154 A HA -0.022 4.297 4.320 -0.000 0.000 0.279 154 A C 0.026 177.582 177.584 -0.046 0.000 1.396 154 A CA 1.204 53.213 52.037 -0.047 0.000 0.747 154 A CB -2.269 16.701 19.000 -0.050 0.000 1.151 154 A HN 0.830 nan 8.150 nan 0.000 0.345 165 N N 0.721 119.422 118.700 0.002 0.000 2.620 165 N HA 0.259 4.999 4.740 -0.000 0.000 0.277 165 N C -1.457 174.054 175.510 0.002 0.000 1.726 165 N CA 0.012 53.063 53.050 0.001 0.000 0.840 165 N CB 0.446 38.933 38.487 0.001 0.000 1.379 165 N HN 0.113 nan 8.380 nan 0.000 0.506 166 L N 1.304 122.528 121.223 0.002 0.000 2.417 166 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 166 L C -1.876 174.994 176.870 0.001 0.000 1.158 166 L CA -1.464 53.377 54.840 0.002 0.000 0.819 166 L CB 0.247 42.308 42.059 0.003 0.000 1.112 166 L HN 0.140 nan 8.230 nan 0.000 0.458 167 P HA 0.157 nan 4.420 nan 0.000 0.272 167 P C -2.053 175.247 177.300 -0.001 0.000 1.230 167 P CA -1.054 62.046 63.100 -0.000 0.000 0.788 167 P CB 0.222 31.922 31.700 -0.001 0.000 0.949 168 P HA -0.244 nan 4.420 nan 0.000 0.210 168 P C 1.426 178.723 177.300 -0.004 0.000 1.151 168 P CA 1.637 64.735 63.100 -0.003 0.000 0.949 168 P CB -0.309 31.389 31.700 -0.003 0.000 0.786 169 L N -2.057 119.163 121.223 -0.005 0.000 1.990 169 L HA -0.224 4.115 4.340 -0.000 0.000 0.213 169 L C 2.544 179.409 176.870 -0.008 0.000 1.072 169 L CA 1.319 56.154 54.840 -0.008 0.000 0.755 169 L CB -1.328 40.727 42.059 -0.008 0.000 0.889 169 L HN 0.019 nan 8.230 nan 0.000 0.432 170 L N -0.148 121.072 121.223 -0.006 0.000 2.013 170 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 170 L C 2.785 179.652 176.870 -0.004 0.000 1.073 170 L CA 1.758 56.595 54.840 -0.005 0.000 0.753 170 L CB -0.791 41.267 42.059 -0.002 0.000 0.890 170 L HN 0.158 nan 8.230 nan 0.000 0.432 171 R N -0.054 120.445 120.500 -0.003 0.000 2.094 171 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 171 R C 2.321 178.620 176.300 -0.003 0.000 1.137 171 R CA 2.218 58.317 56.100 -0.001 0.000 0.943 171 R CB -0.577 29.723 30.300 -0.001 0.000 0.850 171 R HN 0.657 nan 8.270 nan 0.000 0.433 172 E N -0.593 119.603 120.200 -0.006 0.000 2.106 172 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 172 E C 1.769 178.361 176.600 -0.013 0.000 0.984 172 E CA 0.965 57.360 56.400 -0.008 0.000 0.806 172 E CB -0.011 29.683 29.700 -0.010 0.000 0.750 172 E HN 0.396 nan 8.360 nan 0.000 0.458 173 A N 1.242 124.053 122.820 -0.015 0.000 1.877 173 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 173 A C 2.193 179.762 177.584 -0.025 0.000 1.186 173 A CA 1.153 53.177 52.037 -0.023 0.000 0.620 173 A CB -0.689 18.298 19.000 -0.022 0.000 0.822 173 A HN 0.293 nan 8.150 nan 0.000 0.443 174 L N -0.947 120.267 121.223 -0.016 0.000 2.083 174 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 174 L C 2.864 179.731 176.870 -0.006 0.000 1.083 174 L CA 1.726 56.559 54.840 -0.012 0.000 0.752 174 L CB -0.612 41.452 42.059 0.008 0.000 0.899 174 L HN 0.583 nan 8.230 nan 0.000 0.433 175 Q N 0.537 120.335 119.800 -0.003 0.000 2.170 175 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 175 Q C 2.284 178.280 176.000 -0.007 0.000 0.976 175 Q CA 1.420 57.224 55.803 0.001 0.000 0.858 175 Q CB 0.050 28.788 28.738 -0.000 0.000 0.907 175 Q HN 0.538 nan 8.270 nan 0.000 0.433 176 I N -0.006 120.553 120.570 -0.018 0.000 2.163 176 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 176 I C 2.269 178.366 176.117 -0.034 0.000 1.081 176 I CA 0.790 62.075 61.300 -0.025 0.000 1.353 176 I CB -0.223 37.758 38.000 -0.033 0.000 1.054 176 I HN 0.287 nan 8.210 nan 0.000 0.407 177 M N -0.204 119.362 119.600 -0.057 0.000 2.213 177 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 177 M C 1.761 178.001 176.300 -0.100 0.000 1.062 177 M CA 1.548 56.786 55.300 -0.103 0.000 1.105 177 M CB -1.273 31.226 32.600 -0.168 0.000 1.385 177 M HN 0.197 nan 8.290 nan 0.000 0.417 178 D N 0.125 120.503 120.400 -0.038 0.000 2.144 178 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 178 D C 2.141 178.464 176.300 0.038 0.000 0.978 178 D CA 1.337 55.365 54.000 0.047 0.000 0.833 178 D CB 0.091 40.931 40.800 0.067 0.000 0.961 178 D HN 0.278 nan 8.370 nan 0.000 0.470 179 S N -0.074 115.634 115.700 0.012 0.000 2.365 179 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 179 S C 1.741 176.347 174.600 0.011 0.000 1.037 179 S CA 1.771 59.977 58.200 0.010 0.000 1.060 179 S CB -0.326 62.875 63.200 0.001 0.000 0.974 179 S HN 0.131 nan 8.310 nan 0.000 0.427 180 D N -0.218 120.183 120.400 0.003 0.000 2.103 180 D HA 0.014 4.654 4.640 -0.000 0.000 0.199 180 D C 0.790 177.093 176.300 0.005 0.000 0.978 180 D CA 1.369 55.373 54.000 0.005 0.000 0.829 180 D CB -0.082 40.721 40.800 0.006 0.000 0.981 180 D HN 0.498 nan 8.370 nan 0.000 0.464 181 D N -3.209 117.189 120.400 -0.004 0.000 2.380 181 D HA -0.118 4.522 4.640 -0.000 0.000 0.169 181 D C 0.995 177.260 176.300 -0.059 0.000 0.875 181 D CA 1.099 55.100 54.000 0.003 0.000 0.970 181 D CB -1.043 39.769 40.800 0.021 0.000 1.046 181 D HN 0.432 nan 8.370 nan 0.000 0.493 182 G N 0.809 109.585 108.800 -0.040 0.000 2.318 182 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.172 182 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.172 182 G C 0.709 175.644 174.900 0.059 0.000 1.002 182 G CA 1.107 46.194 45.100 -0.021 0.000 0.697 182 G HN 0.414 nan 8.290 nan 0.000 0.483 183 E N 0.652 120.885 120.200 0.055 0.000 2.045 183 E HA -0.296 4.054 4.350 -0.000 0.000 0.212 183 E C 2.172 178.884 176.600 0.186 0.000 1.039 183 E CA 2.476 58.949 56.400 0.120 0.000 0.860 183 E CB -0.306 29.435 29.700 0.068 0.000 0.776 183 E HN 0.606 nan 8.360 nan 0.000 0.467 184 Q N -0.377 119.490 119.800 0.113 0.000 2.135 184 Q HA -0.235 4.104 4.340 -0.000 0.000 0.204 184 Q C 2.089 178.169 176.000 0.132 0.000 0.981 184 Q CA 1.666 57.531 55.803 0.105 0.000 0.856 184 Q CB -0.324 28.449 28.738 0.058 0.000 0.902 184 Q HN 0.417 nan 8.270 nan 0.000 0.425 185 A N 0.556 123.447 122.820 0.119 0.000 1.883 185 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 185 A C 1.844 179.588 177.584 0.267 0.000 1.186 185 A CA 1.546 53.663 52.037 0.134 0.000 0.624 185 A CB -1.112 17.941 19.000 0.089 0.000 0.822 185 A HN 0.654 nan 8.150 nan 0.000 0.444 186 F N 0.752 120.796 119.950 0.155 0.000 2.051 186 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 186 F C 1.908 177.885 175.800 0.294 0.000 1.122 186 F CA 1.899 60.044 58.000 0.242 0.000 1.201 186 F CB -0.559 38.472 39.000 0.052 0.000 0.978 186 F HN 0.135 nan 8.300 nan 0.000 0.472 187 L N -0.355 120.820 121.223 -0.081 0.000 2.127 187 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 187 L C 2.519 179.295 176.870 -0.156 0.000 1.089 187 L CA 1.866 56.579 54.840 -0.211 0.000 0.757 187 L CB -1.107 40.956 42.059 0.006 0.000 0.899 187 L HN 0.341 nan 8.230 nan 0.000 0.434 188 H N -0.212 118.794 119.070 -0.106 0.000 2.363 188 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 188 H C 2.170 177.391 175.328 -0.179 0.000 1.074 188 H CA 1.503 57.490 56.048 -0.103 0.000 1.354 188 H CB -0.027 29.710 29.762 -0.041 0.000 1.397 188 H HN 0.199 nan 8.280 nan 0.000 0.516 189 G N 0.324 109.097 108.800 -0.045 0.000 2.443 189 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 189 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 189 G C 1.585 175.993 174.900 -0.819 0.000 1.131 189 G CA 0.706 45.545 45.100 -0.436 0.000 0.775 189 G HN 0.366 nan 8.290 nan 0.000 0.547 190 L N 0.879 121.745 121.223 -0.594 0.000 1.994 190 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 190 L C 2.612 179.274 176.870 -0.345 0.000 1.071 190 L CA 1.825 56.391 54.840 -0.457 0.000 0.745 190 L CB -0.547 41.235 42.059 -0.461 0.000 0.892 190 L HN 0.124 nan 8.230 nan 0.000 0.431 191 E N -0.510 119.496 120.200 -0.323 0.000 2.153 191 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 191 E C 2.214 178.631 176.600 -0.305 0.000 0.988 191 E CA 1.313 57.551 56.400 -0.269 0.000 0.811 191 E CB -0.369 29.168 29.700 -0.271 0.000 0.746 191 E HN 0.516 nan 8.360 nan 0.000 0.466 192 S N 1.172 116.636 115.700 -0.393 0.000 2.368 192 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 192 S C 2.154 176.524 174.600 -0.384 0.000 1.030 192 S CA 0.779 58.763 58.200 -0.360 0.000 0.999 192 S CB -0.237 62.758 63.200 -0.342 0.000 0.844 192 S HN 0.176 nan 8.310 nan 0.000 0.459 193 L N 0.972 121.909 121.223 -0.476 0.000 2.027 193 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 193 L C 2.260 178.611 176.870 -0.865 0.000 1.074 193 L CA 1.183 55.603 54.840 -0.701 0.000 0.745 193 L CB -0.510 41.239 42.059 -0.518 0.000 0.898 193 L HN 0.300 nan 8.230 nan 0.000 0.433 194 I N -0.542 119.863 120.570 -0.275 0.000 2.163 194 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 194 I C 2.695 178.896 176.117 0.141 0.000 1.085 194 I CA 1.437 62.836 61.300 0.164 0.000 1.347 194 I CB -0.414 37.670 38.000 0.140 0.000 1.044 194 I HN 0.229 nan 8.210 nan 0.000 0.408 195 R N 0.642 121.115 120.500 -0.045 0.000 2.120 195 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 195 R C 2.404 178.693 176.300 -0.019 0.000 1.123 195 R CA 1.342 57.430 56.100 -0.020 0.000 0.975 195 R CB -0.608 29.641 30.300 -0.086 0.000 0.866 195 R HN 0.475 nan 8.270 nan 0.000 0.446 196 G N 0.179 108.883 108.800 -0.159 0.000 2.421 196 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 196 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 196 G C 0.971 175.861 174.900 -0.015 0.000 1.143 196 G CA 0.319 45.324 45.100 -0.160 0.000 0.784 196 G HN 0.133 nan 8.290 nan 0.000 0.541 197 F N 1.138 121.184 119.950 0.161 0.000 2.163 197 F HA 0.140 4.667 4.527 -0.000 0.000 0.297 197 F C 2.602 178.499 175.800 0.161 0.000 1.094 197 F CA 0.659 58.756 58.000 0.162 0.000 1.290 197 F CB -0.760 38.383 39.000 0.238 0.000 1.017 197 F HN 0.214 nan 8.300 nan 0.000 0.483 198 E N 0.410 120.933 120.200 0.538 0.000 2.023 198 E HA -0.196 4.153 4.350 -0.000 0.000 0.196 198 E C 2.371 179.082 176.600 0.185 0.000 1.003 198 E CA 2.048 58.703 56.400 0.425 0.000 0.809 198 E CB -0.516 29.369 29.700 0.309 0.000 0.755 198 E HN 0.333 nan 8.360 nan 0.000 0.449 199 V N -0.704 119.284 119.914 0.124 0.000 2.568 199 V HA -0.278 3.841 4.120 -0.000 0.000 0.253 199 V C 1.823 177.942 176.094 0.042 0.000 1.072 199 V CA 1.771 64.107 62.300 0.060 0.000 1.084 199 V CB -0.576 31.266 31.823 0.032 0.000 0.676 199 V HN 0.193 nan 8.190 nan 0.000 0.469 200 Q N -0.431 119.403 119.800 0.057 0.000 2.269 200 Q HA 0.180 4.520 4.340 -0.000 0.000 0.201 200 Q C 2.298 178.271 176.000 -0.044 0.000 0.946 200 Q CA 1.187 57.006 55.803 0.026 0.000 0.877 200 Q CB 0.007 28.790 28.738 0.076 0.000 0.963 200 Q HN 0.607 nan 8.270 nan 0.000 0.472 201 L N 0.455 121.626 121.223 -0.087 0.000 2.044 201 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 201 L C 2.412 179.225 176.870 -0.096 0.000 1.075 201 L CA 1.649 56.371 54.840 -0.198 0.000 0.747 201 L CB -0.481 41.386 42.059 -0.321 0.000 0.903 201 L HN 0.371 nan 8.230 nan 0.000 0.435 202 T N -3.356 111.183 114.554 -0.025 0.000 3.113 202 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 202 T C 1.462 176.153 174.700 -0.015 0.000 1.143 202 T CA 0.702 62.797 62.100 -0.009 0.000 1.090 202 T CB -0.002 68.878 68.868 0.019 0.000 0.922 202 T HN 0.299 nan 8.240 nan 0.000 0.521 203 A N 0.558 123.366 122.820 -0.020 0.000 2.147 203 A HA 0.499 4.819 4.320 -0.000 0.000 0.211 203 A C 2.152 179.720 177.584 -0.026 0.000 1.160 203 A CA 0.032 52.060 52.037 -0.016 0.000 0.781 203 A CB -0.310 18.687 19.000 -0.006 0.000 0.842 203 A HN 0.512 nan 8.150 nan 0.000 0.475 204 L N -0.912 120.283 121.223 -0.047 0.000 2.168 204 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 204 L C 2.270 179.111 176.870 -0.048 0.000 1.078 204 L CA 0.559 55.367 54.840 -0.054 0.000 0.780 204 L CB -0.403 41.604 42.059 -0.087 0.000 0.939 204 L HN 0.310 nan 8.230 nan 0.000 0.451 205 L N -0.419 120.772 121.223 -0.052 0.000 2.191 205 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 205 L C 1.603 178.457 176.870 -0.026 0.000 1.103 205 L CA 0.729 55.545 54.840 -0.040 0.000 0.769 205 L CB -0.200 41.837 42.059 -0.036 0.000 0.908 205 L HN 0.374 nan 8.230 nan 0.000 0.438 206 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 206 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 206 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 206 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 206 Q HN 0.000 nan 8.270 nan 0.000 0.481