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 3pvr_1_C DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQYLQ RVLPGQQW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 2 N N 1.188 119.880 118.700 -0.013 0.000 2.149 2 N HA -0.098 4.643 4.740 0.001 0.000 0.188 2 N C 1.760 177.271 175.510 0.002 0.000 1.019 2 N CA 1.606 54.650 53.050 -0.010 0.000 0.857 2 N CB -0.084 38.400 38.487 -0.005 0.000 0.997 2 N HN 0.484 nan 8.380 nan 0.000 0.426 3 Q N 0.281 120.085 119.800 0.006 0.000 2.046 3 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 3 Q C 2.110 178.140 176.000 0.050 0.000 0.975 3 Q CA 0.926 56.742 55.803 0.022 0.000 0.836 3 Q CB -0.133 28.608 28.738 0.005 0.000 0.896 3 Q HN 0.297 nan 8.270 nan 0.000 0.428 4 L N 0.626 121.867 121.223 0.029 0.000 2.042 4 L HA -0.176 4.165 4.340 0.001 0.000 0.210 4 L C 2.086 178.993 176.870 0.062 0.000 1.076 4 L CA 1.989 56.863 54.840 0.057 0.000 0.749 4 L CB -0.873 41.198 42.059 0.021 0.000 0.893 4 L HN 0.147 nan 8.230 nan 0.000 0.432 5 T N -0.021 114.528 114.554 -0.008 0.000 2.652 5 T HA -0.208 4.142 4.350 0.001 0.000 0.267 5 T C 1.905 176.605 174.700 0.000 0.000 1.039 5 T CA 1.612 63.688 62.100 -0.040 0.000 1.153 5 T CB -0.660 68.174 68.868 -0.055 0.000 0.863 5 T HN 0.540 nan 8.240 nan 0.000 0.428 6 A N 0.375 123.209 122.820 0.024 0.000 1.902 6 A HA -0.086 4.235 4.320 0.001 0.000 0.217 6 A C 2.117 179.730 177.584 0.048 0.000 1.181 6 A CA 1.574 53.624 52.037 0.023 0.000 0.623 6 A CB -1.062 17.956 19.000 0.030 0.000 0.818 6 A HN 0.583 nan 8.150 nan 0.000 0.443 7 Y N 1.253 121.541 120.300 -0.020 0.000 2.128 7 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 7 Y C 2.688 178.576 175.900 -0.020 0.000 1.154 7 Y CA 2.410 60.504 58.100 -0.010 0.000 1.149 7 Y CB -0.671 37.796 38.460 0.012 0.000 0.976 7 Y HN 0.313 nan 8.280 nan 0.000 0.505 8 T N 0.865 115.468 114.554 0.081 0.000 2.746 8 T HA -0.178 4.173 4.350 0.001 0.000 0.267 8 T C 1.769 176.425 174.700 -0.073 0.000 1.039 8 T CA 1.394 63.526 62.100 0.053 0.000 1.142 8 T CB -0.587 68.398 68.868 0.196 0.000 0.866 8 T HN 0.196 nan 8.240 nan 0.000 0.444 9 L N 1.310 122.496 121.223 -0.062 0.000 2.083 9 L HA 0.021 4.362 4.340 0.001 0.000 0.209 9 L C 2.440 179.216 176.870 -0.157 0.000 1.083 9 L CA 1.564 56.346 54.840 -0.098 0.000 0.752 9 L CB -0.631 41.367 42.059 -0.101 0.000 0.899 9 L HN 0.131 nan 8.230 nan 0.000 0.433 10 R N -1.080 119.311 120.500 -0.182 0.000 2.083 10 R HA -0.167 4.173 4.340 0.001 0.000 0.237 10 R C 2.224 178.392 176.300 -0.220 0.000 1.137 10 R CA 1.684 57.673 56.100 -0.185 0.000 0.951 10 R CB -0.523 29.655 30.300 -0.203 0.000 0.851 10 R HN 0.351 nan 8.270 nan 0.000 0.434 11 L N -0.645 120.340 121.223 -0.397 0.000 2.046 11 L HA -0.099 4.242 4.340 0.001 0.000 0.208 11 L C 2.613 179.256 176.870 -0.379 0.000 1.077 11 L CA 1.469 55.989 54.840 -0.533 0.000 0.747 11 L CB -0.941 40.388 42.059 -1.217 0.000 0.896 11 L HN 0.391 nan 8.230 nan 0.000 0.432 12 G N -0.189 108.451 108.800 -0.266 0.000 2.421 12 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 12 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 12 G C 1.133 176.053 174.900 0.034 0.000 1.171 12 G CA 0.895 46.035 45.100 0.067 0.000 0.775 12 G HN 0.293 nan 8.290 nan 0.000 0.543 13 D N 0.929 121.297 120.400 -0.053 0.000 2.117 13 D HA -0.097 4.544 4.640 0.001 0.000 0.197 13 D C 2.397 178.735 176.300 0.063 0.000 0.987 13 D CA 0.722 54.706 54.000 -0.027 0.000 0.829 13 D CB -0.276 40.463 40.800 -0.102 0.000 0.961 13 D HN 0.129 nan 8.370 nan 0.000 0.460 14 N N 0.239 118.967 118.700 0.046 0.000 2.061 14 N HA -0.138 4.603 4.740 0.001 0.000 0.193 14 N C 1.973 177.576 175.510 0.155 0.000 1.030 14 N CA 0.881 53.979 53.050 0.080 0.000 0.856 14 N CB -0.763 37.798 38.487 0.124 0.000 1.023 14 N HN 0.266 nan 8.380 nan 0.000 0.424 15 C N 0.241 119.666 119.300 0.208 0.000 2.466 15 C HA 0.092 4.553 4.460 0.001 0.000 0.278 15 C C 2.729 177.816 174.990 0.162 0.000 1.288 15 C CA -0.327 58.838 59.018 0.244 0.000 1.722 15 C CB -1.173 26.740 27.740 0.288 0.000 2.017 15 C HN 0.376 nan 8.230 nan 0.000 0.488 16 L N 1.241 122.542 121.223 0.131 0.000 1.989 16 L HA -0.117 4.224 4.340 0.001 0.000 0.211 16 L C 2.504 179.426 176.870 0.087 0.000 1.071 16 L CA 2.093 56.992 54.840 0.099 0.000 0.749 16 L CB -0.750 41.365 42.059 0.094 0.000 0.890 16 L HN 0.204 nan 8.230 nan 0.000 0.431 17 V N -0.720 119.253 119.914 0.098 0.000 2.427 17 V HA -0.225 3.895 4.120 0.001 0.000 0.248 17 V C 2.425 178.536 176.094 0.028 0.000 1.051 17 V CA 1.496 63.822 62.300 0.044 0.000 1.048 17 V CB -0.628 31.214 31.823 0.031 0.000 0.666 17 V HN 0.486 nan 8.190 nan 0.000 0.456 18 L N 0.080 121.336 121.223 0.056 0.000 2.056 18 L HA -0.100 4.241 4.340 0.001 0.000 0.207 18 L C 2.618 179.528 176.870 0.067 0.000 1.078 18 L CA 2.251 57.126 54.840 0.058 0.000 0.749 18 L CB -0.837 41.277 42.059 0.092 0.000 0.901 18 L HN 0.319 nan 8.230 nan 0.000 0.433 19 S N -1.323 114.423 115.700 0.077 0.000 2.359 19 S HA -0.239 4.232 4.470 0.001 0.000 0.224 19 S C 2.003 176.636 174.600 0.056 0.000 1.035 19 S CA 1.280 59.520 58.200 0.066 0.000 1.018 19 S CB -0.244 62.998 63.200 0.071 0.000 0.876 19 S HN 0.561 nan 8.310 nan 0.000 0.448 20 Q N 0.788 120.612 119.800 0.040 0.000 2.077 20 Q HA -0.100 4.241 4.340 0.001 0.000 0.206 20 Q C 2.437 178.454 176.000 0.028 0.000 0.989 20 Q CA 1.387 57.204 55.803 0.023 0.000 0.853 20 Q CB -0.503 28.227 28.738 -0.012 0.000 0.907 20 Q HN 0.419 nan 8.270 nan 0.000 0.418 21 R N 0.338 120.856 120.500 0.029 0.000 2.083 21 R HA -0.066 4.275 4.340 0.001 0.000 0.237 21 R C 2.488 178.871 176.300 0.138 0.000 1.137 21 R CA 0.888 57.015 56.100 0.046 0.000 0.951 21 R CB -0.982 29.341 30.300 0.039 0.000 0.851 21 R HN 0.325 nan 8.270 nan 0.000 0.434 22 L N -0.499 120.818 121.223 0.156 0.000 2.046 22 L HA -0.099 4.241 4.340 0.001 0.000 0.208 22 L C 2.520 179.521 176.870 0.219 0.000 1.077 22 L CA 1.481 56.456 54.840 0.223 0.000 0.747 22 L CB -1.012 41.109 42.059 0.102 0.000 0.896 22 L HN 0.310 nan 8.230 nan 0.000 0.432 23 G N -0.117 108.760 108.800 0.128 0.000 2.475 23 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 23 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 23 G C 1.377 176.347 174.900 0.117 0.000 1.125 23 G CA 0.769 45.932 45.100 0.105 0.000 0.755 23 G HN 0.471 nan 8.290 nan 0.000 0.565 24 E N -0.821 119.431 120.200 0.087 0.000 2.268 24 E HA -0.112 4.238 4.350 0.001 0.000 0.195 24 E C 1.953 178.595 176.600 0.070 0.000 0.995 24 E CA 0.430 56.839 56.400 0.014 0.000 0.836 24 E CB -0.160 29.469 29.700 -0.119 0.000 0.763 24 E HN 0.749 nan 8.360 nan 0.000 0.491 25 W N 0.720 122.084 121.300 0.107 0.000 2.678 25 W HA 0.013 4.673 4.660 0.001 0.000 0.256 25 W C 0.904 177.506 176.519 0.138 0.000 1.280 25 W CA -0.332 57.100 57.345 0.145 0.000 1.345 25 W CB 0.093 29.610 29.460 0.094 0.000 1.118 25 W HN -0.021 nan 8.180 nan 0.000 0.629 26 C N 1.845 121.314 119.300 0.281 0.000 2.531 26 C HA 0.310 4.771 4.460 0.001 0.000 0.401 26 C C 1.711 176.635 174.990 -0.110 0.000 1.473 26 C CA 1.508 60.585 59.018 0.099 0.000 1.472 26 C CB -1.277 26.498 27.740 0.059 0.000 2.429 26 C HN 0.808 nan 8.230 nan 0.000 0.620 27 G N 5.269 113.996 108.800 -0.121 0.000 2.176 27 G HA2 -0.196 3.764 3.960 0.001 0.000 0.253 27 G HA3 -0.196 3.764 3.960 0.001 0.000 0.253 27 G C 0.439 175.131 174.900 -0.347 0.000 0.979 27 G CA 0.535 45.469 45.100 -0.276 0.000 0.641 27 G HN 0.897 nan 8.290 nan 0.000 0.530 28 H N 0.024 119.175 119.070 0.136 0.000 2.755 28 H HA 0.592 5.148 4.556 0.001 0.000 0.273 28 H C 1.622 177.125 175.328 0.292 0.000 1.055 28 H CA 0.498 56.633 56.048 0.145 0.000 1.191 28 H CB 0.428 30.207 29.762 0.029 0.000 1.536 28 H HN 0.702 nan 8.280 nan 0.000 0.529 29 A N 1.951 124.963 122.820 0.319 0.000 2.332 29 A HA 0.268 4.588 4.320 0.001 0.000 0.258 29 A C -1.030 176.542 177.584 -0.019 0.000 1.087 29 A CA -0.994 51.129 52.037 0.143 0.000 0.802 29 A CB 0.363 19.333 19.000 -0.050 0.000 1.042 29 A HN -0.010 nan 8.150 nan 0.000 0.489 30 P HA -0.025 nan 4.420 nan 0.000 0.222 30 P C -0.167 177.049 177.300 -0.140 0.000 1.147 30 P CA 1.293 64.264 63.100 -0.215 0.000 0.790 30 P CB 0.230 31.663 31.700 -0.446 0.000 0.780 31 E N -2.488 117.627 120.200 -0.141 0.000 2.390 31 E HA 0.152 4.502 4.350 0.001 0.000 0.277 31 E C -0.069 176.514 176.600 -0.028 0.000 0.939 31 E CA -0.844 55.524 56.400 -0.053 0.000 0.769 31 E CB 1.467 31.160 29.700 -0.012 0.000 1.251 31 E HN -0.265 nan 8.360 nan 0.000 0.450 32 L N 1.951 123.173 121.223 -0.002 0.000 2.043 32 L HA -0.214 4.127 4.340 0.001 0.000 0.212 32 L C 1.710 178.594 176.870 0.023 0.000 1.075 32 L CA 2.182 57.027 54.840 0.007 0.000 0.752 32 L CB -0.385 41.680 42.059 0.011 0.000 0.891 32 L HN 0.588 nan 8.230 nan 0.000 0.432 33 E N -0.478 119.750 120.200 0.048 0.000 2.160 33 E HA -0.213 4.138 4.350 0.001 0.000 0.195 33 E C 2.155 178.824 176.600 0.115 0.000 0.991 33 E CA 1.790 58.243 56.400 0.088 0.000 0.810 33 E CB -0.297 29.479 29.700 0.125 0.000 0.742 33 E HN 0.587 nan 8.360 nan 0.000 0.466 34 I N 0.684 121.301 120.570 0.079 0.000 2.333 34 I HA -0.196 3.974 4.170 0.001 0.000 0.246 34 I C 1.761 177.869 176.117 -0.015 0.000 1.106 34 I CA 0.815 62.148 61.300 0.055 0.000 1.411 34 I CB -0.182 37.710 38.000 -0.180 0.000 1.082 34 I HN 0.043 nan 8.210 nan 0.000 0.420 35 D N 0.962 121.349 120.400 -0.021 0.000 2.116 35 D HA -0.212 4.428 4.640 0.001 0.000 0.193 35 D C 2.090 178.387 176.300 -0.006 0.000 0.998 35 D CA 1.448 55.449 54.000 0.002 0.000 0.836 35 D CB -0.174 40.632 40.800 0.009 0.000 0.951 35 D HN 0.142 nan 8.370 nan 0.000 0.449 36 L N 1.328 122.550 121.223 -0.001 0.000 1.989 36 L HA -0.151 4.189 4.340 0.001 0.000 0.211 36 L C 2.331 179.174 176.870 -0.046 0.000 1.071 36 L CA 2.003 56.839 54.840 -0.007 0.000 0.749 36 L CB -1.148 40.920 42.059 0.014 0.000 0.890 36 L HN -0.040 nan 8.230 nan 0.000 0.431 37 A N -0.700 122.082 122.820 -0.063 0.000 1.883 37 A HA -0.200 4.120 4.320 0.001 0.000 0.217 37 A C 2.295 179.663 177.584 -0.359 0.000 1.186 37 A CA 2.116 54.018 52.037 -0.225 0.000 0.624 37 A CB -0.900 17.949 19.000 -0.253 0.000 0.822 37 A HN 0.515 nan 8.150 nan 0.000 0.444 38 L N -1.003 120.067 121.223 -0.255 0.000 2.093 38 L HA -0.148 4.192 4.340 0.001 0.000 0.208 38 L C 3.080 179.884 176.870 -0.110 0.000 1.085 38 L CA 0.964 55.680 54.840 -0.206 0.000 0.755 38 L CB -0.557 41.429 42.059 -0.122 0.000 0.904 38 L HN 0.437 nan 8.230 nan 0.000 0.435 39 A N 0.271 123.056 122.820 -0.058 0.000 1.930 39 A HA -0.246 4.074 4.320 0.001 0.000 0.217 39 A C 2.052 179.607 177.584 -0.047 0.000 1.175 39 A CA 2.037 54.059 52.037 -0.024 0.000 0.627 39 A CB -0.692 18.305 19.000 -0.004 0.000 0.815 39 A HN 0.452 nan 8.150 nan 0.000 0.443 40 N N 0.313 118.967 118.700 -0.076 0.000 2.043 40 N HA -0.143 4.597 4.740 0.001 0.000 0.193 40 N C 1.487 176.944 175.510 -0.087 0.000 1.037 40 N CA 2.138 55.146 53.050 -0.071 0.000 0.851 40 N CB -0.400 38.040 38.487 -0.077 0.000 1.027 40 N HN 0.515 nan 8.380 nan 0.000 0.422 41 I N -0.255 120.201 120.570 -0.191 0.000 2.179 41 I HA -0.167 4.004 4.170 0.001 0.000 0.242 41 I C 2.379 178.379 176.117 -0.194 0.000 1.088 41 I CA 1.327 62.422 61.300 -0.343 0.000 1.357 41 I CB -0.825 36.878 38.000 -0.495 0.000 1.051 41 I HN 0.265 nan 8.210 nan 0.000 0.409 42 G N 1.066 109.804 108.800 -0.102 0.000 2.440 42 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 42 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 42 G C 1.651 176.555 174.900 0.007 0.000 1.154 42 G CA 0.815 45.903 45.100 -0.020 0.000 0.767 42 G HN 0.259 nan 8.290 nan 0.000 0.552 43 L N 0.896 122.118 121.223 -0.002 0.000 2.027 43 L HA 0.020 4.361 4.340 0.001 0.000 0.206 43 L C 2.173 179.062 176.870 0.031 0.000 1.074 43 L CA 2.145 56.993 54.840 0.014 0.000 0.745 43 L CB -0.624 41.437 42.059 0.003 0.000 0.898 43 L HN 0.079 nan 8.230 nan 0.000 0.433 44 D N -0.255 120.174 120.400 0.048 0.000 2.106 44 D HA -0.236 4.405 4.640 0.001 0.000 0.191 44 D C 2.322 178.696 176.300 0.124 0.000 0.997 44 D CA 1.942 56.008 54.000 0.110 0.000 0.834 44 D CB -0.382 40.597 40.800 0.299 0.000 0.956 44 D HN 0.361 nan 8.370 nan 0.000 0.448 45 L N -0.002 121.304 121.223 0.138 0.000 2.046 45 L HA -0.170 4.170 4.340 0.001 0.000 0.208 45 L C 2.445 179.388 176.870 0.123 0.000 1.077 45 L CA 0.461 55.398 54.840 0.162 0.000 0.747 45 L CB -0.370 41.783 42.059 0.156 0.000 0.896 45 L HN 0.088 nan 8.230 nan 0.000 0.432 46 L N 0.327 121.601 121.223 0.085 0.000 2.046 46 L HA -0.085 4.255 4.340 0.001 0.000 0.208 46 L C 2.379 179.283 176.870 0.057 0.000 1.077 46 L CA 2.107 56.989 54.840 0.071 0.000 0.747 46 L CB -1.184 40.910 42.059 0.057 0.000 0.896 46 L HN 0.150 nan 8.230 nan 0.000 0.432 47 G N -1.221 107.601 108.800 0.037 0.000 2.491 47 G HA2 -0.344 3.617 3.960 0.001 0.000 0.218 47 G HA3 -0.344 3.617 3.960 0.001 0.000 0.218 47 G C 1.448 176.334 174.900 -0.023 0.000 1.180 47 G CA 1.006 46.107 45.100 0.001 0.000 0.774 47 G HN 0.567 nan 8.290 nan 0.000 0.562 48 Q N 0.223 120.020 119.800 -0.004 0.000 2.084 48 Q HA 0.059 4.400 4.340 0.001 0.000 0.202 48 Q C 3.028 179.098 176.000 0.117 0.000 0.978 48 Q CA 1.174 56.959 55.803 -0.029 0.000 0.844 48 Q CB -0.299 28.471 28.738 0.053 0.000 0.898 48 Q HN 0.480 nan 8.270 nan 0.000 0.426 49 A N 1.550 124.472 122.820 0.170 0.000 1.883 49 A HA -0.252 4.068 4.320 0.001 0.000 0.217 49 A C 2.030 179.688 177.584 0.123 0.000 1.186 49 A CA 1.636 53.784 52.037 0.184 0.000 0.624 49 A CB -0.492 18.582 19.000 0.124 0.000 0.822 49 A HN 0.234 nan 8.150 nan 0.000 0.444 50 R N -0.345 120.193 120.500 0.063 0.000 2.091 50 R HA -0.154 4.186 4.340 0.001 0.000 0.238 50 R C 2.091 178.402 176.300 0.019 0.000 1.136 50 R CA 1.743 57.868 56.100 0.042 0.000 0.959 50 R CB -0.563 29.755 30.300 0.029 0.000 0.856 50 R HN 0.726 nan 8.270 nan 0.000 0.437 51 N N -0.110 118.558 118.700 -0.054 0.000 2.058 51 N HA -0.161 4.580 4.740 0.001 0.000 0.191 51 N C 1.564 177.025 175.510 -0.083 0.000 1.037 51 N CA 1.309 54.270 53.050 -0.149 0.000 0.848 51 N CB -0.216 38.057 38.487 -0.356 0.000 1.021 51 N HN 0.029 nan 8.380 nan 0.000 0.422 52 F N 0.874 120.847 119.950 0.039 0.000 2.102 52 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 52 F C 2.009 177.858 175.800 0.082 0.000 1.105 52 F CA 0.745 58.795 58.000 0.083 0.000 1.239 52 F CB -0.631 38.404 39.000 0.058 0.000 0.991 52 F HN -0.017 nan 8.300 nan 0.000 0.474 53 L N -0.594 120.763 121.223 0.223 0.000 2.046 53 L HA -0.195 4.145 4.340 0.001 0.000 0.208 53 L C 2.499 179.425 176.870 0.094 0.000 1.077 53 L CA 1.571 56.475 54.840 0.107 0.000 0.747 53 L CB -1.346 40.743 42.059 0.050 0.000 0.896 53 L HN -0.006 nan 8.230 nan 0.000 0.432 54 S N -1.781 113.981 115.700 0.102 0.000 2.370 54 S HA -0.247 4.224 4.470 0.001 0.000 0.226 54 S C 1.931 176.622 174.600 0.150 0.000 1.033 54 S CA 1.281 59.540 58.200 0.098 0.000 1.011 54 S CB -0.507 62.737 63.200 0.073 0.000 0.852 54 S HN 0.447 nan 8.310 nan 0.000 0.457 55 Y N 2.358 122.678 120.300 0.032 0.000 2.242 55 Y HA -0.019 4.531 4.550 0.000 0.000 0.291 55 Y C 2.397 178.332 175.900 0.059 0.000 1.137 55 Y CA 0.558 58.684 58.100 0.043 0.000 1.181 55 Y CB -1.033 37.459 38.460 0.055 0.000 0.989 55 Y HN 0.198 nan 8.280 nan 0.000 0.527 56 A N 0.421 123.236 122.820 -0.008 0.000 1.908 56 A HA -0.141 4.179 4.320 0.001 0.000 0.218 56 A C 2.499 180.033 177.584 -0.083 0.000 1.181 56 A CA 2.193 54.173 52.037 -0.095 0.000 0.627 56 A CB -1.477 17.510 19.000 -0.022 0.000 0.818 56 A HN 0.549 nan 8.150 nan 0.000 0.445 57 A N -0.530 122.277 122.820 -0.022 0.000 1.902 57 A HA -0.192 4.129 4.320 0.001 0.000 0.217 57 A C 2.068 179.643 177.584 -0.014 0.000 1.181 57 A CA 1.812 53.844 52.037 -0.008 0.000 0.623 57 A CB -0.546 18.467 19.000 0.022 0.000 0.818 57 A HN 0.683 nan 8.150 nan 0.000 0.443 58 E N -0.102 120.097 120.200 -0.002 0.000 2.051 58 E HA -0.172 4.179 4.350 0.001 0.000 0.192 58 E C 1.968 178.536 176.600 -0.053 0.000 0.991 58 E CA 1.160 57.567 56.400 0.010 0.000 0.799 58 E CB -0.214 29.547 29.700 0.101 0.000 0.748 58 E HN 0.630 nan 8.360 nan 0.000 0.449 59 L N 0.400 121.517 121.223 -0.176 0.000 2.046 59 L HA -0.171 4.169 4.340 0.001 0.000 0.208 59 L C 2.637 179.446 176.870 -0.101 0.000 1.077 59 L CA 1.230 55.950 54.840 -0.200 0.000 0.747 59 L CB -0.404 41.440 42.059 -0.359 0.000 0.896 59 L HN 0.201 nan 8.230 nan 0.000 0.432 60 A N -0.657 122.115 122.820 -0.081 0.000 2.119 60 A HA 0.117 4.438 4.320 0.001 0.000 0.217 60 A C 1.884 179.453 177.584 -0.025 0.000 1.153 60 A CA 1.049 53.059 52.037 -0.045 0.000 0.692 60 A CB -0.583 18.395 19.000 -0.037 0.000 0.799 60 A HN 0.573 nan 8.150 nan 0.000 0.458 61 G N -0.756 108.032 108.800 -0.020 0.000 2.159 61 G HA2 -0.252 3.709 3.960 0.001 0.000 0.256 61 G HA3 -0.252 3.709 3.960 0.001 0.000 0.256 61 G C -0.081 174.820 174.900 0.003 0.000 0.977 61 G CA 0.820 45.917 45.100 -0.005 0.000 0.652 61 G HN 1.284 nan 8.290 nan 0.000 0.531 62 E N -1.659 118.543 120.200 0.003 0.000 2.437 62 E HA 0.598 4.949 4.350 0.001 0.000 0.280 62 E C 0.563 177.172 176.600 0.015 0.000 1.044 62 E CA -0.370 56.036 56.400 0.011 0.000 0.826 62 E CB 1.301 31.007 29.700 0.011 0.000 1.358 62 E HN 1.843 nan 8.360 nan 0.000 0.459 63 G N 1.107 109.922 108.800 0.025 0.000 2.698 63 G HA2 0.019 3.980 3.960 0.001 0.000 0.233 63 G HA3 0.019 3.980 3.960 0.001 0.000 0.233 63 G C -0.784 174.140 174.900 0.041 0.000 1.352 63 G CA 0.518 45.640 45.100 0.036 0.000 0.879 63 G HN 1.206 nan 8.290 nan 0.000 0.567 64 D N -2.939 117.493 120.400 0.053 0.000 2.838 64 D HA 0.398 5.039 4.640 0.001 0.000 0.334 64 D C 1.213 177.553 176.300 0.068 0.000 1.315 64 D CA 0.303 54.339 54.000 0.061 0.000 0.917 64 D CB -0.295 40.548 40.800 0.070 0.000 1.435 64 D HN 0.791 nan 8.370 nan 0.000 0.517 65 E N -0.319 119.927 120.200 0.076 0.000 2.204 65 E HA -0.211 4.140 4.350 0.001 0.000 0.195 65 E C 0.206 176.869 176.600 0.104 0.000 0.990 65 E CA 1.219 57.662 56.400 0.071 0.000 0.821 65 E CB -0.239 29.506 29.700 0.075 0.000 0.750 65 E HN 0.371 nan 8.360 nan 0.000 0.477 66 D N 1.120 121.627 120.400 0.178 0.000 2.183 66 D HA -0.091 4.549 4.640 0.001 0.000 0.205 66 D C 2.272 178.767 176.300 0.324 0.000 0.962 66 D CA 2.056 56.266 54.000 0.351 0.000 0.849 66 D CB -0.182 40.817 40.800 0.332 0.000 0.978 66 D HN 0.416 nan 8.370 nan 0.000 0.488 67 T N -0.307 114.359 114.554 0.187 0.000 2.788 67 T HA -0.094 4.257 4.350 0.001 0.000 0.268 67 T C 2.345 177.107 174.700 0.103 0.000 1.044 67 T CA 0.677 62.865 62.100 0.147 0.000 1.139 67 T CB -0.597 68.328 68.868 0.095 0.000 0.867 67 T HN 0.075 nan 8.240 nan 0.000 0.454 68 L N 0.773 122.025 121.223 0.048 0.000 2.056 68 L HA 0.091 4.431 4.340 0.001 0.000 0.207 68 L C 3.316 180.128 176.870 -0.097 0.000 1.078 68 L CA 1.297 56.112 54.840 -0.041 0.000 0.749 68 L CB -0.651 41.366 42.059 -0.070 0.000 0.901 68 L HN 0.414 nan 8.230 nan 0.000 0.433 69 A N -0.846 121.902 122.820 -0.120 0.000 1.970 69 A HA -0.088 4.232 4.320 0.001 0.000 0.216 69 A C 1.722 179.112 177.584 -0.323 0.000 1.170 69 A CA 1.230 53.088 52.037 -0.299 0.000 0.645 69 A CB -0.375 18.237 19.000 -0.647 0.000 0.816 69 A HN 0.378 nan 8.150 nan 0.000 0.447 70 F N -0.684 119.342 119.950 0.126 0.000 2.720 70 F HA 0.120 4.648 4.527 0.001 0.000 0.301 70 F C 1.985 177.844 175.800 0.097 0.000 1.103 70 F CA 1.085 59.145 58.000 0.099 0.000 1.291 70 F CB 0.406 39.431 39.000 0.042 0.000 1.086 70 F HN 0.236 nan 8.300 nan 0.000 0.592 71 T N -2.738 111.955 114.554 0.231 0.000 3.084 71 T HA 0.341 4.692 4.350 0.001 0.000 0.270 71 T C 0.569 175.353 174.700 0.139 0.000 1.008 71 T CA -0.319 61.882 62.100 0.168 0.000 0.900 71 T CB 0.028 68.977 68.868 0.135 0.000 1.084 71 T HN -0.078 nan 8.240 nan 0.000 0.538 72 R N 2.163 122.770 120.500 0.178 0.000 2.486 72 R HA 0.539 4.880 4.340 0.001 0.000 0.286 72 R C -0.432 176.023 176.300 0.259 0.000 0.999 72 R CA -0.662 55.554 56.100 0.194 0.000 0.993 72 R CB 0.853 31.229 30.300 0.126 0.000 1.084 72 R HN 0.494 nan 8.270 nan 0.000 0.487 73 D N -0.303 120.207 120.400 0.183 0.000 2.529 73 D HA -0.034 4.606 4.640 0.001 0.000 0.273 73 D C 0.669 177.049 176.300 0.135 0.000 1.197 73 D CA -0.621 53.447 54.000 0.114 0.000 1.070 73 D CB 0.400 41.237 40.800 0.063 0.000 1.134 73 D HN 0.613 nan 8.370 nan 0.000 0.590 74 E N -0.935 119.270 120.200 0.008 0.000 2.338 74 E HA -0.170 4.181 4.350 0.001 0.000 0.197 74 E C 1.397 178.075 176.600 0.131 0.000 1.007 74 E CA 0.447 56.826 56.400 -0.035 0.000 0.849 74 E CB -0.115 29.523 29.700 -0.104 0.000 0.774 74 E HN 0.180 nan 8.360 nan 0.000 0.506 75 R N 0.488 121.065 120.500 0.128 0.000 2.275 75 R HA 0.056 4.396 4.340 0.001 0.000 0.199 75 R C 1.563 177.950 176.300 0.147 0.000 0.989 75 R CA 0.760 56.944 56.100 0.139 0.000 1.016 75 R CB 0.080 30.430 30.300 0.083 0.000 0.918 75 R HN 0.461 nan 8.270 nan 0.000 0.473 76 Q N -1.240 118.660 119.800 0.167 0.000 2.396 76 Q HA 0.158 4.499 4.340 0.001 0.000 0.220 76 Q C -0.070 176.003 176.000 0.122 0.000 0.900 76 Q CA -0.171 55.703 55.803 0.119 0.000 0.925 76 Q CB 0.342 29.129 28.738 0.081 0.000 1.065 76 Q HN 0.081 nan 8.270 nan 0.000 0.535 77 F N 1.614 121.575 119.950 0.017 0.000 2.607 77 F HA -0.102 4.426 4.527 0.001 0.000 0.374 77 F C 1.059 176.960 175.800 0.169 0.000 1.104 77 F CA 0.680 58.677 58.000 -0.004 0.000 1.296 77 F CB 0.821 39.711 39.000 -0.184 0.000 1.085 77 F HN -0.011 nan 8.300 nan 0.000 0.584 78 S N 1.713 117.497 115.700 0.139 0.000 2.754 78 S HA 0.108 4.578 4.470 0.001 0.000 0.247 78 S C -0.112 174.547 174.600 0.098 0.000 1.031 78 S CA -0.892 57.377 58.200 0.115 0.000 1.014 78 S CB -0.668 62.523 63.200 -0.015 0.000 0.918 78 S HN 0.649 nan 8.310 nan 0.000 0.519 79 N N 2.001 120.823 118.700 0.204 0.000 2.453 79 N HA 0.145 4.885 4.740 0.001 0.000 0.253 79 N C -0.093 175.458 175.510 0.068 0.000 1.252 79 N CA -0.410 52.710 53.050 0.117 0.000 0.917 79 N CB 0.603 39.172 38.487 0.137 0.000 1.117 79 N HN 0.292 nan 8.380 nan 0.000 0.442 80 L N 1.206 122.370 121.223 -0.098 0.000 2.514 80 L HA -0.061 4.279 4.340 0.001 0.000 0.280 80 L C 1.988 178.762 176.870 -0.160 0.000 1.223 80 L CA -0.287 54.426 54.840 -0.211 0.000 0.864 80 L CB 0.278 42.097 42.059 -0.400 0.000 1.118 80 L HN 0.506 nan 8.230 nan 0.000 0.494 81 L N 2.425 123.531 121.223 -0.195 0.000 2.127 81 L HA -0.244 4.096 4.340 0.001 0.000 0.211 81 L C 2.193 178.782 176.870 -0.468 0.000 1.089 81 L CA 0.652 55.331 54.840 -0.268 0.000 0.757 81 L CB -0.399 41.514 42.059 -0.243 0.000 0.899 81 L HN 0.625 nan 8.230 nan 0.000 0.434 82 L N 0.250 121.239 121.223 -0.389 0.000 2.079 82 L HA -0.161 4.180 4.340 0.001 0.000 0.210 82 L C 2.450 179.172 176.870 -0.246 0.000 1.081 82 L CA 1.920 56.563 54.840 -0.329 0.000 0.752 82 L CB -0.407 41.520 42.059 -0.220 0.000 0.896 82 L HN 0.233 nan 8.230 nan 0.000 0.433 83 V N -2.235 117.561 119.914 -0.197 0.000 3.129 83 V HA -0.063 4.057 4.120 0.001 0.000 0.259 83 V C 1.930 177.955 176.094 -0.115 0.000 1.116 83 V CA 1.248 63.478 62.300 -0.117 0.000 1.127 83 V CB -1.047 30.736 31.823 -0.066 0.000 0.742 83 V HN 0.732 nan 8.190 nan 0.000 0.474 84 E N -0.351 119.755 120.200 -0.157 0.000 2.479 84 E HA 0.049 4.399 4.350 0.001 0.000 0.193 84 E C 0.318 176.788 176.600 -0.218 0.000 1.049 84 E CA -0.471 55.840 56.400 -0.147 0.000 0.870 84 E CB -0.061 29.576 29.700 -0.105 0.000 0.944 84 E HN 0.572 nan 8.360 nan 0.000 0.492 85 Q N 2.745 122.373 119.800 -0.287 0.000 2.349 85 Q HA 0.139 4.479 4.340 0.001 0.000 0.287 85 Q C -2.024 173.782 176.000 -0.322 0.000 1.044 85 Q CA -1.771 53.813 55.803 -0.366 0.000 0.918 85 Q CB 0.160 28.730 28.738 -0.281 0.000 1.242 85 Q HN 0.207 nan 8.270 nan 0.000 0.405 86 P HA -0.010 nan 4.420 nan 0.000 0.270 86 P C 0.366 177.587 177.300 -0.132 0.000 1.223 86 P CA -0.164 62.763 63.100 -0.288 0.000 0.785 86 P CB 0.641 32.161 31.700 -0.300 0.000 0.923 87 N N 0.714 119.362 118.700 -0.087 0.000 2.149 87 N HA -0.120 4.620 4.740 0.001 0.000 0.188 87 N C 1.476 177.035 175.510 0.083 0.000 1.019 87 N CA 1.587 54.665 53.050 0.046 0.000 0.857 87 N CB -0.979 37.459 38.487 -0.083 0.000 0.997 87 N HN 0.729 nan 8.380 nan 0.000 0.426 88 G N 1.191 109.979 108.800 -0.020 0.000 2.581 88 G HA2 -0.380 3.580 3.960 0.001 0.000 0.291 88 G HA3 -0.380 3.580 3.960 0.001 0.000 0.291 88 G C 0.104 175.062 174.900 0.097 0.000 1.277 88 G CA 0.547 45.657 45.100 0.017 0.000 0.959 88 G HN 0.667 nan 8.290 nan 0.000 0.554 89 N N -0.754 118.029 118.700 0.138 0.000 2.364 89 N HA 0.477 5.218 4.740 0.001 0.000 0.264 89 N C 1.058 176.786 175.510 0.364 0.000 1.263 89 N CA 0.298 53.488 53.050 0.234 0.000 0.959 89 N CB 0.068 38.647 38.487 0.153 0.000 1.204 89 N HN 0.629 nan 8.380 nan 0.000 0.550 90 F N -0.334 119.731 119.950 0.192 0.000 2.216 90 F HA 0.052 4.579 4.527 0.001 0.000 0.300 90 F C 2.234 177.989 175.800 -0.075 0.000 1.085 90 F CA 1.512 59.507 58.000 -0.008 0.000 1.326 90 F CB -0.773 38.099 39.000 -0.213 0.000 1.027 90 F HN 0.617 nan 8.300 nan 0.000 0.497 91 A N -0.009 122.772 122.820 -0.064 0.000 1.902 91 A HA -0.194 4.127 4.320 0.001 0.000 0.217 91 A C 2.068 179.572 177.584 -0.134 0.000 1.181 91 A CA 1.917 53.867 52.037 -0.146 0.000 0.623 91 A CB -0.956 18.028 19.000 -0.025 0.000 0.818 91 A HN 0.422 nan 8.150 nan 0.000 0.443 92 D N -0.610 119.772 120.400 -0.031 0.000 2.123 92 D HA -0.111 4.530 4.640 0.001 0.000 0.196 92 D C 1.911 178.187 176.300 -0.040 0.000 0.992 92 D CA 1.890 55.887 54.000 -0.006 0.000 0.833 92 D CB -0.559 40.271 40.800 0.051 0.000 0.954 92 D HN 0.386 nan 8.370 nan 0.000 0.455 93 T N 1.279 115.812 114.554 -0.035 0.000 2.777 93 T HA -0.065 4.286 4.350 0.001 0.000 0.266 93 T C 1.985 176.557 174.700 -0.214 0.000 1.040 93 T CA 0.259 62.332 62.100 -0.045 0.000 1.141 93 T CB 0.090 68.997 68.868 0.065 0.000 0.868 93 T HN 0.045 nan 8.240 nan 0.000 0.444 94 I N 1.689 122.001 120.570 -0.430 0.000 2.252 94 I HA -0.076 4.095 4.170 0.001 0.000 0.245 94 I C 2.856 178.832 176.117 -0.234 0.000 1.102 94 I CA 0.944 62.001 61.300 -0.406 0.000 1.385 94 I CB -1.616 36.012 38.000 -0.620 0.000 1.064 94 I HN 0.164 nan 8.210 nan 0.000 0.414 95 A N 0.727 123.389 122.820 -0.263 0.000 1.877 95 A HA -0.249 4.072 4.320 0.001 0.000 0.216 95 A C 2.565 179.837 177.584 -0.520 0.000 1.186 95 A CA 1.866 53.651 52.037 -0.421 0.000 0.620 95 A CB -0.721 18.089 19.000 -0.316 0.000 0.822 95 A HN 0.347 nan 8.150 nan 0.000 0.443 96 R N -1.013 119.353 120.500 -0.223 0.000 2.091 96 R HA -0.224 4.117 4.340 0.001 0.000 0.238 96 R C 2.381 178.675 176.300 -0.011 0.000 1.136 96 R CA 1.998 58.053 56.100 -0.075 0.000 0.959 96 R CB -0.251 30.035 30.300 -0.024 0.000 0.856 96 R HN 0.542 nan 8.270 nan 0.000 0.437 97 Q N -0.466 119.333 119.800 -0.001 0.000 2.079 97 Q HA -0.198 4.142 4.340 0.001 0.000 0.200 97 Q C 1.719 177.834 176.000 0.191 0.000 0.974 97 Q CA 1.766 57.629 55.803 0.100 0.000 0.840 97 Q CB -0.537 28.271 28.738 0.117 0.000 0.898 97 Q HN 0.468 nan 8.270 nan 0.000 0.430 98 Y N -0.278 120.026 120.300 0.007 0.000 2.181 98 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 98 Y C 1.528 177.597 175.900 0.282 0.000 1.146 98 Y CA 1.458 59.608 58.100 0.083 0.000 1.164 98 Y CB -0.428 38.015 38.460 -0.028 0.000 0.982 98 Y HN 0.132 nan 8.280 nan 0.000 0.515 99 F N -0.184 119.830 119.950 0.105 0.000 2.126 99 F HA -0.253 4.275 4.527 0.001 0.000 0.299 99 F C 2.416 178.355 175.800 0.232 0.000 1.096 99 F CA 0.739 58.863 58.000 0.207 0.000 1.255 99 F CB -1.169 38.000 39.000 0.283 0.000 0.997 99 F HN 0.093 nan 8.300 nan 0.000 0.479 100 I N -0.014 120.716 120.570 0.266 0.000 2.286 100 I HA -0.197 3.973 4.170 0.001 0.000 0.245 100 I C 1.940 178.141 176.117 0.139 0.000 1.104 100 I CA 1.226 62.576 61.300 0.084 0.000 1.397 100 I CB -1.106 36.878 38.000 -0.026 0.000 1.072 100 I HN 0.057 nan 8.210 nan 0.000 0.417 101 D N 1.333 121.873 120.400 0.234 0.000 2.097 101 D HA -0.110 4.530 4.640 0.001 0.000 0.195 101 D C 2.287 178.738 176.300 0.252 0.000 0.989 101 D CA 1.525 55.715 54.000 0.317 0.000 0.827 101 D CB -0.142 40.876 40.800 0.364 0.000 0.966 101 D HN 0.253 nan 8.370 nan 0.000 0.456 102 A N 0.259 123.161 122.820 0.136 0.000 1.917 102 A HA -0.199 4.122 4.320 0.001 0.000 0.219 102 A C 2.168 179.947 177.584 0.325 0.000 1.182 102 A CA 1.618 53.698 52.037 0.072 0.000 0.633 102 A CB -1.224 17.573 19.000 -0.339 0.000 0.819 102 A HN 0.413 nan 8.150 nan 0.000 0.448 103 W N -0.092 121.369 121.300 0.268 0.000 2.381 103 W HA -0.138 4.524 4.660 0.004 0.000 0.301 103 W C 2.215 178.722 176.519 -0.020 0.000 1.205 103 W CA 1.998 59.428 57.345 0.142 0.000 1.285 103 W CB -0.518 28.870 29.460 -0.120 0.000 1.133 103 W HN 0.588 nan 8.180 nan 0.000 0.521 104 H N -1.504 117.599 119.070 0.056 0.000 2.353 104 H HA -0.199 4.357 4.556 0.000 0.000 0.300 104 H C 2.215 177.373 175.328 -0.282 0.000 1.090 104 H CA 1.824 57.661 56.048 -0.350 0.000 1.327 104 H CB -0.212 29.576 29.762 0.043 0.000 1.383 104 H HN -0.041 nan 8.280 nan 0.000 0.508 105 V N 0.805 120.792 119.914 0.121 0.000 2.261 105 V HA -0.305 3.815 4.120 0.001 0.000 0.246 105 V C 2.655 178.760 176.094 0.017 0.000 1.047 105 V CA 1.763 64.129 62.300 0.109 0.000 1.015 105 V CB -0.886 31.012 31.823 0.125 0.000 0.642 105 V HN 0.562 nan 8.190 nan 0.000 0.446 106 A N -0.492 122.318 122.820 -0.018 0.000 1.940 106 A HA -0.214 4.106 4.320 0.001 0.000 0.219 106 A C 2.147 179.630 177.584 -0.167 0.000 1.176 106 A CA 2.310 54.317 52.037 -0.051 0.000 0.631 106 A CB -0.533 18.479 19.000 0.020 0.000 0.814 106 A HN 0.482 nan 8.150 nan 0.000 0.446 107 L N -1.763 119.218 121.223 -0.403 0.000 2.034 107 L HA 0.061 4.402 4.340 0.001 0.000 0.203 107 L C 2.112 178.845 176.870 -0.228 0.000 1.074 107 L CA 1.898 56.425 54.840 -0.522 0.000 0.748 107 L CB -0.765 40.620 42.059 -1.123 0.000 0.905 107 L HN 0.279 nan 8.230 nan 0.000 0.439 108 F N 0.126 120.024 119.950 -0.087 0.000 2.216 108 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 108 F C 2.495 178.289 175.800 -0.009 0.000 1.085 108 F CA 1.356 59.344 58.000 -0.020 0.000 1.326 108 F CB -1.884 37.115 39.000 -0.002 0.000 1.027 108 F HN 0.086 nan 8.300 nan 0.000 0.497 109 T N -0.089 114.550 114.554 0.141 0.000 2.684 109 T HA -0.196 4.154 4.350 0.001 0.000 0.267 109 T C 2.233 176.970 174.700 0.062 0.000 1.036 109 T CA 1.451 63.601 62.100 0.083 0.000 1.148 109 T CB -0.126 68.771 68.868 0.049 0.000 0.863 109 T HN 0.201 nan 8.240 nan 0.000 0.436 110 R N -0.037 120.487 120.500 0.040 0.000 2.127 110 R HA 0.153 4.493 4.340 0.001 0.000 0.217 110 R C 2.235 178.571 176.300 0.060 0.000 1.074 110 R CA 0.502 56.622 56.100 0.033 0.000 0.991 110 R CB -0.488 29.815 30.300 0.006 0.000 0.895 110 R HN 0.241 nan 8.270 nan 0.000 0.450 111 L N 1.807 123.091 121.223 0.101 0.000 2.275 111 L HA -0.063 4.278 4.340 0.001 0.000 0.215 111 L C 2.184 179.132 176.870 0.130 0.000 1.119 111 L CA 1.353 56.284 54.840 0.152 0.000 0.790 111 L CB -0.342 41.876 42.059 0.265 0.000 0.919 111 L HN 0.154 nan 8.230 nan 0.000 0.443 112 M N -2.346 117.317 119.600 0.105 0.000 2.630 112 M HA 0.100 4.581 4.480 0.001 0.000 0.254 112 M C 1.298 177.620 176.300 0.037 0.000 1.092 112 M CA 1.527 56.861 55.300 0.056 0.000 1.087 112 M CB -0.957 31.665 32.600 0.037 0.000 1.453 112 M HN 0.202 nan 8.290 nan 0.000 0.509 113 E N 1.322 121.547 120.200 0.042 0.000 2.451 113 E HA 0.243 4.593 4.350 0.001 0.000 0.194 113 E C 0.581 177.198 176.600 0.029 0.000 1.027 113 E CA 0.289 56.706 56.400 0.028 0.000 0.914 113 E CB -0.218 29.495 29.700 0.022 0.000 1.054 113 E HN 0.569 nan 8.360 nan 0.000 0.461 114 S N -0.262 115.464 115.700 0.043 0.000 2.560 114 S HA 0.115 4.586 4.470 0.001 0.000 0.284 114 S C 1.215 175.832 174.600 0.028 0.000 1.327 114 S CA -0.221 58.005 58.200 0.044 0.000 1.055 114 S CB 0.696 63.943 63.200 0.079 0.000 0.868 114 S HN 0.554 nan 8.310 nan 0.000 0.506 115 R N 1.467 121.979 120.500 0.021 0.000 2.280 115 R HA 0.030 4.370 4.340 0.001 0.000 0.207 115 R C 0.261 176.578 176.300 0.027 0.000 1.043 115 R CA 0.538 56.648 56.100 0.017 0.000 1.006 115 R CB -0.006 30.299 30.300 0.009 0.000 0.885 115 R HN 0.642 nan 8.270 nan 0.000 0.467 116 D N 1.163 121.591 120.400 0.046 0.000 2.325 116 D HA 0.033 4.674 4.640 0.001 0.000 0.251 116 D C -1.624 174.694 176.300 0.031 0.000 1.196 116 D CA -2.088 51.954 54.000 0.069 0.000 0.866 116 D CB 1.626 42.509 40.800 0.138 0.000 1.101 116 D HN -0.041 nan 8.370 nan 0.000 0.476 117 P HA -0.146 nan 4.420 nan 0.000 0.217 117 P C 0.994 178.225 177.300 -0.115 0.000 1.151 117 P CA 1.073 64.147 63.100 -0.043 0.000 0.828 117 P CB 0.623 32.301 31.700 -0.037 0.000 0.788 118 Q N -0.228 119.446 119.800 -0.210 0.000 2.079 118 Q HA -0.024 4.316 4.340 0.001 0.000 0.200 118 Q C 2.466 178.245 176.000 -0.368 0.000 0.974 118 Q CA 1.123 56.655 55.803 -0.452 0.000 0.840 118 Q CB -1.133 26.969 28.738 -1.059 0.000 0.898 118 Q HN 0.221 nan 8.270 nan 0.000 0.430 119 L N -0.240 120.885 121.223 -0.163 0.000 2.046 119 L HA -0.197 4.144 4.340 0.001 0.000 0.208 119 L C 2.244 179.133 176.870 0.030 0.000 1.077 119 L CA 1.100 55.978 54.840 0.063 0.000 0.747 119 L CB -0.663 41.546 42.059 0.250 0.000 0.896 119 L HN 0.276 nan 8.230 nan 0.000 0.432 120 A N -0.017 122.801 122.820 -0.003 0.000 1.877 120 A HA -0.204 4.117 4.320 0.001 0.000 0.216 120 A C 2.502 180.047 177.584 -0.065 0.000 1.186 120 A CA 1.863 53.894 52.037 -0.009 0.000 0.620 120 A CB -0.696 18.297 19.000 -0.011 0.000 0.822 120 A HN 0.426 nan 8.150 nan 0.000 0.443 121 A N -0.160 122.591 122.820 -0.115 0.000 1.898 121 A HA -0.048 4.273 4.320 0.001 0.000 0.216 121 A C 2.122 179.582 177.584 -0.207 0.000 1.181 121 A CA 1.459 53.409 52.037 -0.146 0.000 0.620 121 A CB -0.626 18.281 19.000 -0.155 0.000 0.819 121 A HN 0.502 nan 8.150 nan 0.000 0.442 122 I N -0.013 120.391 120.570 -0.277 0.000 2.163 122 I HA -0.252 3.919 4.170 0.001 0.000 0.243 122 I C 2.638 178.485 176.117 -0.449 0.000 1.085 122 I CA 1.589 62.626 61.300 -0.438 0.000 1.347 122 I CB -0.365 37.230 38.000 -0.676 0.000 1.044 122 I HN 0.226 nan 8.210 nan 0.000 0.408 123 S N 0.778 116.311 115.700 -0.278 0.000 2.382 123 S HA -0.143 4.327 4.470 0.001 0.000 0.228 123 S C 2.243 176.716 174.600 -0.212 0.000 1.027 123 S CA 1.248 59.298 58.200 -0.251 0.000 0.991 123 S CB -0.363 62.885 63.200 0.081 0.000 0.823 123 S HN 0.551 nan 8.310 nan 0.000 0.469 124 A N 1.800 124.534 122.820 -0.143 0.000 1.898 124 A HA -0.096 4.225 4.320 0.001 0.000 0.216 124 A C 2.079 179.586 177.584 -0.128 0.000 1.181 124 A CA 1.326 53.305 52.037 -0.097 0.000 0.620 124 A CB -0.349 18.606 19.000 -0.075 0.000 0.819 124 A HN 0.427 nan 8.150 nan 0.000 0.442 125 K N -0.370 119.918 120.400 -0.187 0.000 2.025 125 K HA -0.001 4.320 4.320 0.001 0.000 0.207 125 K C 2.351 178.815 176.600 -0.226 0.000 1.049 125 K CA 1.052 57.227 56.287 -0.188 0.000 0.933 125 K CB -0.322 32.054 32.500 -0.207 0.000 0.714 125 K HN 0.409 nan 8.250 nan 0.000 0.438 126 A N 1.532 124.123 122.820 -0.382 0.000 1.933 126 A HA -0.179 4.141 4.320 0.001 0.000 0.218 126 A C 2.118 179.548 177.584 -0.257 0.000 1.175 126 A CA 1.276 53.016 52.037 -0.496 0.000 0.628 126 A CB -0.502 17.789 19.000 -1.182 0.000 0.814 126 A HN 0.291 nan 8.150 nan 0.000 0.444 127 I N -0.084 120.402 120.570 -0.140 0.000 2.286 127 I HA -0.227 3.944 4.170 0.001 0.000 0.248 127 I C 2.104 178.255 176.117 0.057 0.000 1.115 127 I CA 1.741 63.091 61.300 0.084 0.000 1.392 127 I CB -0.269 37.801 38.000 0.117 0.000 1.065 127 I HN 0.274 nan 8.210 nan 0.000 0.418 128 K N 0.173 120.582 120.400 0.015 0.000 2.057 128 K HA -0.185 4.136 4.320 0.001 0.000 0.207 128 K C 1.973 178.643 176.600 0.115 0.000 1.049 128 K CA 1.896 58.228 56.287 0.075 0.000 0.931 128 K CB -0.235 32.291 32.500 0.043 0.000 0.714 128 K HN 0.486 nan 8.250 nan 0.000 0.440 129 E N 0.717 120.889 120.200 -0.046 0.000 2.072 129 E HA -0.120 4.231 4.350 0.001 0.000 0.190 129 E C 2.103 178.399 176.600 -0.506 0.000 0.982 129 E CA 0.873 57.146 56.400 -0.212 0.000 0.803 129 E CB -0.110 29.466 29.700 -0.207 0.000 0.755 129 E HN 0.300 nan 8.360 nan 0.000 0.453 130 A N 1.746 124.412 122.820 -0.256 0.000 1.940 130 A HA -0.219 4.102 4.320 0.001 0.000 0.219 130 A C 2.062 179.684 177.584 0.063 0.000 1.176 130 A CA 1.319 53.319 52.037 -0.062 0.000 0.631 130 A CB -0.427 18.744 19.000 0.285 0.000 0.814 130 A HN 0.077 nan 8.150 nan 0.000 0.446 131 R N -1.885 118.667 120.500 0.088 0.000 2.091 131 R HA -0.177 4.163 4.340 0.001 0.000 0.238 131 R C 2.029 178.379 176.300 0.082 0.000 1.136 131 R CA 1.857 58.010 56.100 0.088 0.000 0.959 131 R CB -0.566 29.761 30.300 0.046 0.000 0.856 131 R HN 0.700 nan 8.270 nan 0.000 0.437 132 Y N 0.177 120.489 120.300 0.019 0.000 2.128 132 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 132 Y C 2.412 178.468 175.900 0.261 0.000 1.154 132 Y CA 1.898 60.063 58.100 0.107 0.000 1.149 132 Y CB -0.481 38.028 38.460 0.082 0.000 0.976 132 Y HN 0.283 nan 8.280 nan 0.000 0.505 133 H N -1.293 117.987 119.070 0.350 0.000 2.319 133 H HA -0.224 4.333 4.556 0.001 0.000 0.299 133 H C 2.116 177.666 175.328 0.370 0.000 1.092 133 H CA 1.116 57.362 56.048 0.329 0.000 1.302 133 H CB -0.310 29.631 29.762 0.298 0.000 1.373 133 H HN 0.232 nan 8.280 nan 0.000 0.497 134 L N 1.308 122.782 121.223 0.418 0.000 2.046 134 L HA -0.143 4.198 4.340 0.001 0.000 0.208 134 L C 2.355 179.402 176.870 0.295 0.000 1.077 134 L CA 1.418 56.469 54.840 0.351 0.000 0.747 134 L CB -0.351 41.864 42.059 0.261 0.000 0.896 134 L HN 0.059 nan 8.230 nan 0.000 0.432 135 R N -1.498 119.139 120.500 0.228 0.000 2.091 135 R HA -0.222 4.119 4.340 0.001 0.000 0.238 135 R C 2.291 178.708 176.300 0.196 0.000 1.136 135 R CA 2.021 58.212 56.100 0.151 0.000 0.959 135 R CB -0.691 29.652 30.300 0.071 0.000 0.856 135 R HN 0.441 nan 8.270 nan 0.000 0.437 136 F N 1.450 121.503 119.950 0.173 0.000 2.075 136 F HA -0.243 4.284 4.527 0.000 0.000 0.297 136 F C 2.580 178.522 175.800 0.238 0.000 1.113 136 F CA 1.909 60.036 58.000 0.212 0.000 1.218 136 F CB -0.394 38.766 39.000 0.268 0.000 0.984 136 F HN -0.012 nan 8.300 nan 0.000 0.472 137 S N 0.434 116.309 115.700 0.292 0.000 2.357 137 S HA -0.188 4.283 4.470 0.001 0.000 0.221 137 S C 2.282 176.856 174.600 -0.043 0.000 1.031 137 S CA 0.950 59.235 58.200 0.142 0.000 0.982 137 S CB -0.872 62.544 63.200 0.360 0.000 0.853 137 S HN 0.515 nan 8.310 nan 0.000 0.458 138 R N 1.451 121.952 120.500 0.002 0.000 2.091 138 R HA -0.061 4.280 4.340 0.001 0.000 0.238 138 R C 2.503 178.656 176.300 -0.245 0.000 1.136 138 R CA 1.517 57.445 56.100 -0.286 0.000 0.959 138 R CB -1.155 29.112 30.300 -0.056 0.000 0.856 138 R HN 0.573 nan 8.270 nan 0.000 0.437 139 G N -0.297 108.391 108.800 -0.187 0.000 2.440 139 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 139 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 139 G C 1.027 175.686 174.900 -0.401 0.000 1.154 139 G CA 0.777 45.702 45.100 -0.292 0.000 0.767 139 G HN 0.476 nan 8.290 nan 0.000 0.552 140 W N -0.090 120.999 121.300 -0.351 0.000 2.436 140 W HA 0.191 4.851 4.660 0.000 0.000 0.284 140 W C 2.400 178.755 176.519 -0.275 0.000 1.225 140 W CA 0.081 57.230 57.345 -0.326 0.000 1.271 140 W CB -0.210 28.959 29.460 -0.485 0.000 1.114 140 W HN 0.190 nan 8.180 nan 0.000 0.559 141 L N 1.078 122.226 121.223 -0.126 0.000 2.013 141 L HA -0.262 4.079 4.340 0.001 0.000 0.212 141 L C 2.040 178.827 176.870 -0.138 0.000 1.073 141 L CA 2.157 56.876 54.840 -0.201 0.000 0.753 141 L CB -0.828 40.953 42.059 -0.463 0.000 0.890 141 L HN 0.025 nan 8.230 nan 0.000 0.432 142 E N -0.974 119.125 120.200 -0.168 0.000 2.072 142 E HA -0.207 4.143 4.350 0.001 0.000 0.191 142 E C 2.354 178.895 176.600 -0.098 0.000 0.985 142 E CA 1.000 57.321 56.400 -0.131 0.000 0.801 142 E CB -0.157 29.453 29.700 -0.148 0.000 0.750 142 E HN 0.463 nan 8.360 nan 0.000 0.452 143 R N 0.440 120.865 120.500 -0.124 0.000 2.081 143 R HA -0.093 4.248 4.340 0.001 0.000 0.235 143 R C 2.433 178.763 176.300 0.050 0.000 1.131 143 R CA 0.998 57.039 56.100 -0.098 0.000 0.960 143 R CB -0.148 29.972 30.300 -0.300 0.000 0.856 143 R HN 0.183 nan 8.270 nan 0.000 0.436 144 L N -1.305 119.996 121.223 0.130 0.000 2.068 144 L HA -0.003 4.338 4.340 0.001 0.000 0.204 144 L C 2.577 179.478 176.870 0.052 0.000 1.076 144 L CA 1.236 56.157 54.840 0.135 0.000 0.753 144 L CB -0.826 41.323 42.059 0.151 0.000 0.910 144 L HN 0.342 nan 8.230 nan 0.000 0.439 145 G N -0.078 108.730 108.800 0.013 0.000 2.440 145 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 145 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 145 G C 1.031 175.927 174.900 -0.007 0.000 1.154 145 G CA 0.787 45.883 45.100 -0.006 0.000 0.767 145 G HN 0.319 nan 8.290 nan 0.000 0.552 146 N N 0.235 118.926 118.700 -0.015 0.000 2.635 146 N HA 0.358 5.099 4.740 0.001 0.000 0.307 146 N C 0.911 176.414 175.510 -0.011 0.000 1.433 146 N CA 0.446 53.485 53.050 -0.018 0.000 0.973 146 N CB 0.339 38.806 38.487 -0.033 0.000 1.304 146 N HN 0.159 nan 8.380 nan 0.000 0.507 147 G N -1.015 107.790 108.800 0.009 0.000 2.727 147 G HA2 0.175 4.135 3.960 0.001 0.000 0.212 147 G HA3 0.175 4.135 3.960 0.001 0.000 0.212 147 G C 0.129 175.041 174.900 0.020 0.000 2.076 147 G CA 0.298 45.410 45.100 0.021 0.000 0.744 147 G HN 0.383 nan 8.290 nan 0.000 0.775 148 T N -1.435 113.137 114.554 0.031 0.000 2.923 148 T HA 0.405 4.756 4.350 0.001 0.000 0.281 148 T C 0.530 175.243 174.700 0.022 0.000 0.995 148 T CA -0.038 62.076 62.100 0.025 0.000 0.985 148 T CB 1.732 70.618 68.868 0.030 0.000 1.114 148 T HN 0.052 nan 8.240 nan 0.000 0.548 149 D N 0.277 120.687 120.400 0.017 0.000 2.104 149 D HA -0.111 4.530 4.640 0.001 0.000 0.194 149 D C 2.291 178.603 176.300 0.020 0.000 0.994 149 D CA 0.903 54.911 54.000 0.015 0.000 0.830 149 D CB -0.638 40.169 40.800 0.012 0.000 0.959 149 D HN 0.338 nan 8.370 nan 0.000 0.452 150 V N 1.291 121.220 119.914 0.025 0.000 2.287 150 V HA -0.263 3.857 4.120 0.001 0.000 0.248 150 V C 2.657 178.775 176.094 0.039 0.000 1.053 150 V CA 2.216 64.534 62.300 0.030 0.000 1.027 150 V CB -0.739 31.104 31.823 0.032 0.000 0.646 150 V HN 0.305 nan 8.190 nan 0.000 0.447 151 S N 0.527 116.255 115.700 0.046 0.000 2.387 151 S HA -0.061 4.410 4.470 0.001 0.000 0.226 151 S C 2.107 176.735 174.600 0.047 0.000 1.026 151 S CA 1.287 59.523 58.200 0.061 0.000 0.972 151 S CB -0.767 62.484 63.200 0.084 0.000 0.814 151 S HN 0.534 nan 8.310 nan 0.000 0.477 152 G N 1.356 110.176 108.800 0.033 0.000 2.446 152 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 152 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 152 G C 1.489 176.400 174.900 0.018 0.000 1.168 152 G CA 0.954 46.066 45.100 0.020 0.000 0.771 152 G HN 0.635 nan 8.290 nan 0.000 0.551 153 Q N 0.184 119.996 119.800 0.021 0.000 2.084 153 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 153 Q C 2.471 178.488 176.000 0.028 0.000 0.978 153 Q CA 1.527 57.343 55.803 0.021 0.000 0.844 153 Q CB -0.138 28.612 28.738 0.020 0.000 0.898 153 Q HN 0.455 nan 8.270 nan 0.000 0.426 154 K N -0.283 120.138 120.400 0.035 0.000 2.097 154 K HA -0.145 4.176 4.320 0.001 0.000 0.205 154 K C 1.998 178.618 176.600 0.034 0.000 1.050 154 K CA 1.364 57.675 56.287 0.040 0.000 0.938 154 K CB -0.085 32.446 32.500 0.052 0.000 0.718 154 K HN 0.181 nan 8.250 nan 0.000 0.442 155 M N 1.079 120.695 119.600 0.026 0.000 2.132 155 M HA -0.148 4.333 4.480 0.001 0.000 0.263 155 M C 2.112 178.427 176.300 0.025 0.000 1.065 155 M CA 1.648 56.955 55.300 0.012 0.000 1.122 155 M CB -0.130 32.473 32.600 0.005 0.000 1.365 155 M HN -0.038 nan 8.290 nan 0.000 0.411 156 Q N 0.017 119.832 119.800 0.025 0.000 2.020 156 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 156 Q C 1.991 178.019 176.000 0.047 0.000 0.982 156 Q CA 2.165 57.984 55.803 0.028 0.000 0.838 156 Q CB -0.317 28.426 28.738 0.008 0.000 0.899 156 Q HN 0.668 nan 8.270 nan 0.000 0.423 157 Q N -0.580 119.246 119.800 0.045 0.000 2.061 157 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 157 Q C 2.075 178.126 176.000 0.084 0.000 0.984 157 Q CA 1.529 57.367 55.803 0.059 0.000 0.846 157 Q CB -0.379 28.389 28.738 0.051 0.000 0.902 157 Q HN 0.513 nan 8.270 nan 0.000 0.421 158 A N 0.893 123.756 122.820 0.072 0.000 1.908 158 A HA -0.195 4.125 4.320 0.001 0.000 0.218 158 A C 2.051 179.718 177.584 0.139 0.000 1.181 158 A CA 1.284 53.367 52.037 0.076 0.000 0.627 158 A CB -0.661 18.350 19.000 0.018 0.000 0.818 158 A HN 0.318 nan 8.150 nan 0.000 0.445 159 I N -0.040 120.628 120.570 0.163 0.000 2.179 159 I HA -0.263 3.908 4.170 0.001 0.000 0.242 159 I C 2.093 178.459 176.117 0.415 0.000 1.088 159 I CA 1.293 62.802 61.300 0.348 0.000 1.357 159 I CB -0.447 37.735 38.000 0.303 0.000 1.051 159 I HN 0.296 nan 8.210 nan 0.000 0.409 160 N N 1.016 119.850 118.700 0.224 0.000 2.166 160 N HA -0.233 4.508 4.740 0.001 0.000 0.186 160 N C 1.735 177.390 175.510 0.242 0.000 1.019 160 N CA 1.260 54.419 53.050 0.181 0.000 0.856 160 N CB -0.347 38.192 38.487 0.086 0.000 0.993 160 N HN 0.392 nan 8.380 nan 0.000 0.426 161 K N 0.640 121.174 120.400 0.224 0.000 2.155 161 K HA 0.052 4.373 4.320 0.001 0.000 0.203 161 K C 1.560 178.329 176.600 0.282 0.000 1.052 161 K CA 0.676 57.089 56.287 0.209 0.000 0.948 161 K CB 0.028 32.627 32.500 0.164 0.000 0.728 161 K HN 0.098 nan 8.250 nan 0.000 0.448 162 L N -0.090 121.363 121.223 0.384 0.000 2.529 162 L HA 0.020 4.360 4.340 0.001 0.000 0.223 162 L C 2.093 179.243 176.870 0.466 0.000 1.113 162 L CA -0.180 54.958 54.840 0.496 0.000 0.861 162 L CB -0.254 42.116 42.059 0.518 0.000 1.012 162 L HN 0.392 nan 8.230 nan 0.000 0.461 163 W N 2.627 124.062 121.300 0.225 0.000 2.321 163 W HA -0.284 4.376 4.660 0.001 0.000 0.306 163 W C 2.512 178.987 176.519 -0.073 0.000 1.217 163 W CA 2.168 59.571 57.345 0.097 0.000 1.257 163 W CB -0.052 29.465 29.460 0.095 0.000 1.145 163 W HN 0.300 nan 8.180 nan 0.000 0.509 164 R N -0.602 119.820 120.500 -0.131 0.000 2.159 164 R HA -0.194 4.146 4.340 0.001 0.000 0.237 164 R C 1.747 177.641 176.300 -0.678 0.000 1.131 164 R CA 1.734 57.532 56.100 -0.504 0.000 0.982 164 R CB -1.541 28.270 30.300 -0.815 0.000 0.868 164 R HN 0.112 nan 8.270 nan 0.000 0.453 165 F N 2.223 122.000 119.950 -0.289 0.000 2.780 165 F HA 0.056 4.583 4.527 0.000 0.000 0.299 165 F C 2.329 177.853 175.800 -0.460 0.000 1.146 165 F CA 1.144 58.949 58.000 -0.324 0.000 1.428 165 F CB -0.186 38.686 39.000 -0.214 0.000 1.115 165 F HN 0.151 nan 8.300 nan 0.000 0.583 166 T N -2.538 111.730 114.554 -0.476 0.000 2.995 166 T HA -0.046 4.305 4.350 0.001 0.000 0.269 166 T C 2.228 176.480 174.700 -0.746 0.000 1.091 166 T CA 0.816 62.435 62.100 -0.802 0.000 1.128 166 T CB -0.492 67.640 68.868 -1.227 0.000 0.891 166 T HN 0.187 nan 8.240 nan 0.000 0.492 167 A N 1.858 124.388 122.820 -0.483 0.000 1.940 167 A HA -0.134 4.186 4.320 0.001 0.000 0.219 167 A C 2.267 179.645 177.584 -0.342 0.000 1.176 167 A CA 1.788 53.648 52.037 -0.295 0.000 0.631 167 A CB -0.866 18.022 19.000 -0.186 0.000 0.814 167 A HN 0.665 nan 8.150 nan 0.000 0.446 168 E N -0.242 119.718 120.200 -0.401 0.000 2.265 168 E HA -0.115 4.236 4.350 0.001 0.000 0.196 168 E C 1.666 177.912 176.600 -0.590 0.000 0.996 168 E CA 0.566 56.730 56.400 -0.393 0.000 0.832 168 E CB -0.210 29.290 29.700 -0.333 0.000 0.756 168 E HN 0.692 nan 8.360 nan 0.000 0.491 169 L N -0.387 120.238 121.223 -0.995 0.000 2.275 169 L HA -0.115 4.225 4.340 0.001 0.000 0.215 169 L C 0.974 177.190 176.870 -1.091 0.000 1.119 169 L CA 0.720 54.680 54.840 -1.466 0.000 0.790 169 L CB -0.055 40.626 42.059 -2.296 0.000 0.919 169 L HN 0.197 nan 8.230 nan 0.000 0.443 170 F N -1.874 117.935 119.950 -0.235 0.000 2.729 170 F HA 0.199 4.726 4.527 0.000 0.000 0.315 170 F C 0.630 176.386 175.800 -0.074 0.000 1.102 170 F CA -1.535 56.401 58.000 -0.107 0.000 1.204 170 F CB -0.336 38.576 39.000 -0.147 0.000 1.052 170 F HN -0.101 nan 8.300 nan 0.000 0.551 171 D N 1.920 122.301 120.400 -0.032 0.000 2.417 171 D HA 0.434 5.075 4.640 0.001 0.000 0.250 171 D C -0.122 176.189 176.300 0.018 0.000 1.166 171 D CA 0.163 54.151 54.000 -0.020 0.000 0.881 171 D CB 0.936 41.687 40.800 -0.081 0.000 1.164 171 D HN 0.214 nan 8.370 nan 0.000 0.467 172 A N 3.827 126.667 122.820 0.034 0.000 2.330 172 A HA 0.556 4.877 4.320 0.001 0.000 0.327 172 A C -0.682 176.919 177.584 0.028 0.000 1.155 172 A CA -0.835 51.229 52.037 0.044 0.000 0.803 172 A CB 1.098 20.128 19.000 0.050 0.000 1.208 172 A HN 0.763 nan 8.150 nan 0.000 0.477 173 D N 0.317 120.737 120.400 0.033 0.000 2.621 173 D HA 0.280 4.921 4.640 0.001 0.000 0.255 173 D C 0.923 177.238 176.300 0.024 0.000 1.122 173 D CA -0.061 53.953 54.000 0.023 0.000 1.096 173 D CB 0.221 41.031 40.800 0.016 0.000 1.282 173 D HN 0.534 nan 8.370 nan 0.000 0.619 174 E N -0.178 120.032 120.200 0.017 0.000 2.150 174 E HA -0.135 4.215 4.350 0.001 0.000 0.193 174 E C 1.955 178.561 176.600 0.010 0.000 0.985 174 E CA 0.776 57.182 56.400 0.010 0.000 0.814 174 E CB -0.388 29.315 29.700 0.006 0.000 0.752 174 E HN 0.506 nan 8.360 nan 0.000 0.466 175 I N 2.334 122.918 120.570 0.024 0.000 2.179 175 I HA -0.253 3.917 4.170 0.001 0.000 0.242 175 I C 2.072 178.198 176.117 0.015 0.000 1.088 175 I CA 1.475 62.794 61.300 0.031 0.000 1.357 175 I CB -0.340 37.703 38.000 0.070 0.000 1.051 175 I HN 0.019 nan 8.210 nan 0.000 0.409 176 D N 0.991 121.426 120.400 0.059 0.000 2.116 176 D HA -0.185 4.455 4.640 0.001 0.000 0.193 176 D C 2.246 178.530 176.300 -0.026 0.000 0.998 176 D CA 1.643 55.670 54.000 0.046 0.000 0.836 176 D CB -0.190 40.673 40.800 0.106 0.000 0.951 176 D HN 0.359 nan 8.370 nan 0.000 0.449 177 I N 1.231 121.797 120.570 -0.007 0.000 2.193 177 I HA -0.195 3.976 4.170 0.001 0.000 0.240 177 I C 2.630 178.728 176.117 -0.032 0.000 1.084 177 I CA 0.898 62.190 61.300 -0.014 0.000 1.365 177 I CB -0.248 37.752 38.000 -0.000 0.000 1.064 177 I HN -0.101 nan 8.210 nan 0.000 0.410 178 A N 1.049 123.851 122.820 -0.031 0.000 1.873 178 A HA -0.206 4.115 4.320 0.001 0.000 0.218 178 A C 2.301 179.849 177.584 -0.060 0.000 1.193 178 A CA 1.703 53.719 52.037 -0.036 0.000 0.629 178 A CB -1.051 17.934 19.000 -0.026 0.000 0.826 178 A HN 0.390 nan 8.150 nan 0.000 0.447 179 L N -0.602 120.561 121.223 -0.100 0.000 2.093 179 L HA -0.138 4.202 4.340 0.001 0.000 0.208 179 L C 2.915 179.695 176.870 -0.149 0.000 1.085 179 L CA 1.421 56.169 54.840 -0.155 0.000 0.755 179 L CB -0.364 41.521 42.059 -0.290 0.000 0.904 179 L HN 0.536 nan 8.230 nan 0.000 0.435 180 S N -0.159 115.460 115.700 -0.134 0.000 2.402 180 S HA -0.190 4.281 4.470 0.001 0.000 0.229 180 S C 1.777 176.346 174.600 -0.052 0.000 1.021 180 S CA 1.265 59.412 58.200 -0.089 0.000 0.974 180 S CB -0.108 63.057 63.200 -0.057 0.000 0.800 180 S HN 0.459 nan 8.310 nan 0.000 0.484 181 E N 0.251 120.425 120.200 -0.044 0.000 2.274 181 E HA -0.056 4.295 4.350 0.001 0.000 0.194 181 E C 1.539 178.123 176.600 -0.027 0.000 0.996 181 E CA 0.853 57.236 56.400 -0.028 0.000 0.840 181 E CB -0.021 29.666 29.700 -0.022 0.000 0.772 181 E HN 0.673 nan 8.360 nan 0.000 0.491 182 E N -0.391 119.787 120.200 -0.037 0.000 2.489 182 E HA 0.059 4.409 4.350 0.001 0.000 0.193 182 E C 0.760 177.344 176.600 -0.027 0.000 1.057 182 E CA 0.196 56.578 56.400 -0.029 0.000 0.866 182 E CB 0.518 30.198 29.700 -0.032 0.000 0.916 182 E HN 0.314 nan 8.360 nan 0.000 0.500 183 G N 1.195 109.976 108.800 -0.032 0.000 2.179 183 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 183 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 183 G C 0.694 175.578 174.900 -0.027 0.000 1.010 183 G CA 0.620 45.705 45.100 -0.024 0.000 0.736 183 G HN 0.352 nan 8.290 nan 0.000 0.513 184 I N -0.215 120.321 120.570 -0.056 0.000 2.729 184 I HA 0.373 4.544 4.170 0.001 0.000 0.256 184 I C 1.804 177.855 176.117 -0.109 0.000 1.115 184 I CA 0.963 62.228 61.300 -0.059 0.000 1.446 184 I CB -0.052 37.907 38.000 -0.068 0.000 1.176 184 I HN 0.384 nan 8.210 nan 0.000 0.446 185 A N 0.662 123.337 122.820 -0.242 0.000 2.299 185 A HA 0.658 4.978 4.320 0.001 0.000 0.332 185 A C -0.612 176.899 177.584 -0.121 0.000 1.131 185 A CA -0.338 51.470 52.037 -0.383 0.000 0.844 185 A CB 1.102 19.484 19.000 -1.031 0.000 1.251 185 A HN -0.063 nan 8.150 nan 0.000 0.486 186 V N 1.987 121.910 119.914 0.015 0.000 2.407 186 V HA 0.186 4.307 4.120 0.001 0.000 0.278 186 V C -0.124 176.008 176.094 0.063 0.000 1.037 186 V CA -0.514 61.810 62.300 0.041 0.000 0.900 186 V CB 1.249 33.096 31.823 0.041 0.000 0.983 186 V HN 0.906 nan 8.190 nan 0.000 0.459 187 D N 7.576 127.997 120.400 0.036 0.000 2.363 187 D HA 0.131 4.771 4.640 0.001 0.000 0.263 187 D C -1.550 174.804 176.300 0.090 0.000 1.258 187 D CA -1.860 52.173 54.000 0.055 0.000 0.907 187 D CB 1.788 42.606 40.800 0.030 0.000 1.107 187 D HN 0.220 nan 8.370 nan 0.000 0.495 188 P HA -0.094 nan 4.420 nan 0.000 0.221 188 P C 1.153 178.602 177.300 0.249 0.000 1.145 188 P CA 0.903 64.122 63.100 0.198 0.000 0.795 188 P CB 0.206 32.028 31.700 0.203 0.000 0.775 189 R N -0.592 120.006 120.500 0.162 0.000 2.120 189 R HA -0.076 4.264 4.340 0.001 0.000 0.234 189 R C 1.990 178.331 176.300 0.067 0.000 1.123 189 R CA 1.939 58.114 56.100 0.124 0.000 0.975 189 R CB -1.308 29.031 30.300 0.065 0.000 0.866 189 R HN 0.323 nan 8.270 nan 0.000 0.446 190 T N -1.737 112.856 114.554 0.064 0.000 3.148 190 T HA 0.120 4.470 4.350 0.001 0.000 0.253 190 T C 1.516 176.239 174.700 0.039 0.000 1.134 190 T CA 0.334 62.451 62.100 0.028 0.000 1.051 190 T CB 0.008 68.888 68.868 0.022 0.000 0.959 190 T HN 0.121 nan 8.240 nan 0.000 0.525 191 L N -0.254 121.036 121.223 0.111 0.000 2.567 191 L HA 0.359 4.699 4.340 0.001 0.000 0.225 191 L C 2.904 179.852 176.870 0.131 0.000 1.119 191 L CA -0.058 54.879 54.840 0.162 0.000 0.871 191 L CB -0.269 41.938 42.059 0.247 0.000 1.036 191 L HN 0.206 nan 8.230 nan 0.000 0.459 192 R N 0.897 121.289 120.500 -0.180 0.000 2.075 192 R HA -0.146 4.195 4.340 0.001 0.000 0.232 192 R C 2.333 178.455 176.300 -0.297 0.000 1.126 192 R CA 1.416 57.094 56.100 -0.703 0.000 0.963 192 R CB -0.133 29.622 30.300 -0.909 0.000 0.858 192 R HN 0.292 nan 8.270 nan 0.000 0.435 193 A N 1.052 123.771 122.820 -0.168 0.000 1.873 193 A HA -0.189 4.132 4.320 0.001 0.000 0.218 193 A C 2.402 179.940 177.584 -0.076 0.000 1.193 193 A CA 2.050 54.018 52.037 -0.115 0.000 0.629 193 A CB -1.029 17.930 19.000 -0.069 0.000 0.826 193 A HN 0.562 nan 8.150 nan 0.000 0.447 194 A N -1.747 121.065 122.820 -0.012 0.000 1.865 194 A HA -0.189 4.131 4.320 0.001 0.000 0.217 194 A C 2.049 179.666 177.584 0.055 0.000 1.191 194 A CA 1.697 53.746 52.037 0.021 0.000 0.623 194 A CB -1.111 17.916 19.000 0.046 0.000 0.826 194 A HN 0.871 nan 8.150 nan 0.000 0.444 195 W N 0.787 122.063 121.300 -0.040 0.000 2.335 195 W HA -0.196 4.463 4.660 -0.001 0.000 0.311 195 W C 2.133 178.575 176.519 -0.128 0.000 1.213 195 W CA 2.137 59.492 57.345 0.016 0.000 1.274 195 W CB -0.109 29.520 29.460 0.282 0.000 1.148 195 W HN 0.493 nan 8.180 nan 0.000 0.498 196 E N -0.215 119.943 120.200 -0.071 0.000 2.051 196 E HA -0.215 4.135 4.350 0.001 0.000 0.192 196 E C 2.346 178.543 176.600 -0.671 0.000 0.991 196 E CA 1.272 57.260 56.400 -0.687 0.000 0.799 196 E CB -0.623 28.550 29.700 -0.878 0.000 0.748 196 E HN 0.320 nan 8.360 nan 0.000 0.449 197 A N 1.505 124.130 122.820 -0.324 0.000 1.892 197 A HA -0.299 4.022 4.320 0.001 0.000 0.218 197 A C 2.086 179.612 177.584 -0.098 0.000 1.188 197 A CA 2.039 53.985 52.037 -0.151 0.000 0.631 197 A CB -0.513 18.441 19.000 -0.077 0.000 0.822 197 A HN 0.202 nan 8.150 nan 0.000 0.447 198 E N -0.094 120.024 120.200 -0.137 0.000 2.007 198 E HA -0.117 4.233 4.350 0.001 0.000 0.194 198 E C 1.856 178.419 176.600 -0.061 0.000 0.999 198 E CA 1.926 58.270 56.400 -0.092 0.000 0.811 198 E CB -0.655 28.962 29.700 -0.139 0.000 0.762 198 E HN 0.199 nan 8.360 nan 0.000 0.450 199 V N 0.541 120.268 119.914 -0.312 0.000 2.358 199 V HA -0.186 3.935 4.120 0.001 0.000 0.246 199 V C 2.234 178.496 176.094 0.279 0.000 1.047 199 V CA 1.677 63.877 62.300 -0.167 0.000 1.035 199 V CB -0.675 30.578 31.823 -0.951 0.000 0.658 199 V HN 0.241 nan 8.190 nan 0.000 0.452 200 F N 0.996 120.934 119.950 -0.021 0.000 2.126 200 F HA -0.155 4.374 4.527 0.003 0.000 0.299 200 F C 2.471 178.295 175.800 0.041 0.000 1.096 200 F CA 1.069 59.093 58.000 0.040 0.000 1.255 200 F CB -1.603 37.421 39.000 0.040 0.000 0.997 200 F HN 0.153 nan 8.300 nan 0.000 0.479 201 A N 0.323 123.283 122.820 0.232 0.000 1.873 201 A HA -0.025 4.296 4.320 0.001 0.000 0.215 201 A C 2.656 180.307 177.584 0.111 0.000 1.186 201 A CA 1.801 53.919 52.037 0.135 0.000 0.616 201 A CB -1.535 17.521 19.000 0.094 0.000 0.823 201 A HN 0.382 nan 8.150 nan 0.000 0.442 202 G N 0.205 109.097 108.800 0.153 0.000 2.491 202 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 202 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 202 G C 1.539 176.458 174.900 0.032 0.000 1.180 202 G CA 1.248 46.399 45.100 0.085 0.000 0.774 202 G HN 0.477 nan 8.290 nan 0.000 0.562 203 I N 1.041 121.690 120.570 0.130 0.000 2.163 203 I HA -0.247 3.923 4.170 0.001 0.000 0.243 203 I C 2.622 178.754 176.117 0.025 0.000 1.085 203 I CA 1.657 63.009 61.300 0.086 0.000 1.347 203 I CB -0.348 37.734 38.000 0.137 0.000 1.044 203 I HN 0.271 nan 8.210 nan 0.000 0.408 204 N N 1.001 119.722 118.700 0.035 0.000 2.058 204 N HA -0.277 4.463 4.740 0.001 0.000 0.191 204 N C 1.868 177.376 175.510 -0.003 0.000 1.037 204 N CA 1.746 54.800 53.050 0.008 0.000 0.848 204 N CB -0.155 38.345 38.487 0.022 0.000 1.021 204 N HN 0.293 nan 8.380 nan 0.000 0.422 205 E N -0.642 119.558 120.200 0.000 0.000 2.153 205 E HA -0.129 4.222 4.350 0.001 0.000 0.194 205 E C 1.463 178.042 176.600 -0.035 0.000 0.988 205 E CA 0.960 57.349 56.400 -0.017 0.000 0.811 205 E CB -0.264 29.424 29.700 -0.020 0.000 0.746 205 E HN 0.544 nan 8.360 nan 0.000 0.466 206 A N 0.585 123.379 122.820 -0.043 0.000 2.248 206 A HA -0.093 4.228 4.320 0.001 0.000 0.210 206 A C 1.116 178.680 177.584 -0.034 0.000 1.174 206 A CA 1.500 53.506 52.037 -0.052 0.000 0.750 206 A CB -0.872 18.087 19.000 -0.068 0.000 0.780 206 A HN 0.482 nan 8.150 nan 0.000 0.478 207 T N -3.836 110.702 114.554 -0.027 0.000 4.194 207 T HA -0.177 4.174 4.350 0.001 0.000 0.339 207 T C -0.108 174.578 174.700 -0.025 0.000 0.757 207 T CA 1.313 63.399 62.100 -0.024 0.000 1.931 207 T CB -2.929 65.926 68.868 -0.021 0.000 1.886 207 T HN 0.500 nan 8.240 nan 0.000 0.878 208 L N -0.347 120.861 121.223 -0.026 0.000 2.271 208 L HA 0.726 5.067 4.340 0.001 0.000 0.265 208 L C 0.312 177.149 176.870 -0.055 0.000 1.013 208 L CA -1.587 53.234 54.840 -0.031 0.000 0.820 208 L CB 1.060 43.110 42.059 -0.014 0.000 1.352 208 L HN 0.095 nan 8.230 nan 0.000 0.443 209 N N 0.002 118.654 118.700 -0.079 0.000 2.399 209 N HA 0.317 5.057 4.740 0.001 0.000 0.295 209 N C -0.826 174.552 175.510 -0.220 0.000 1.048 209 N CA -0.471 52.498 53.050 -0.136 0.000 0.886 209 N CB 2.347 40.758 38.487 -0.126 0.000 1.185 209 N HN 0.144 nan 8.380 nan 0.000 0.487 210 V N 3.652 123.372 119.914 -0.322 0.000 2.529 210 V HA 0.094 4.215 4.120 0.001 0.000 0.292 210 V C -1.757 173.978 176.094 -0.597 0.000 1.028 210 V CA -0.921 61.046 62.300 -0.556 0.000 1.074 210 V CB 0.065 31.451 31.823 -0.728 0.000 0.958 210 V HN 0.519 nan 8.190 nan 0.000 0.481 211 P HA 0.104 nan 4.420 nan 0.000 0.266 211 P C 0.326 177.315 177.300 -0.518 0.000 1.195 211 P CA 0.130 62.820 63.100 -0.684 0.000 0.768 211 P CB 0.497 31.625 31.700 -0.952 0.000 0.838 212 Q N 0.580 120.229 119.800 -0.253 0.000 2.376 212 Q HA -0.022 4.319 4.340 0.001 0.000 0.206 212 Q C 0.521 176.511 176.000 -0.016 0.000 0.921 212 Q CA 0.149 55.879 55.803 -0.122 0.000 0.911 212 Q CB 0.181 28.866 28.738 -0.088 0.000 1.032 212 Q HN 0.569 nan 8.270 nan 0.000 0.510 213 E N 2.175 122.379 120.200 0.007 0.000 2.652 213 E HA -0.154 4.196 4.350 0.001 0.000 0.255 213 E C -0.544 176.207 176.600 0.251 0.000 0.952 213 E CA 0.025 56.499 56.400 0.123 0.000 0.947 213 E CB 0.433 30.232 29.700 0.165 0.000 0.912 213 E HN 0.110 nan 8.360 nan 0.000 0.489 214 Q N 3.086 123.013 119.800 0.211 0.000 2.281 214 Q HA 0.191 4.531 4.340 0.001 0.000 0.267 214 Q C -0.756 175.420 176.000 0.294 0.000 1.053 214 Q CA -0.348 55.599 55.803 0.240 0.000 0.905 214 Q CB 0.702 29.529 28.738 0.148 0.000 1.195 214 Q HN 0.610 nan 8.270 nan 0.000 0.398 215 A N 4.496 127.465 122.820 0.249 0.000 2.540 215 A HA 0.049 4.369 4.320 0.001 0.000 0.239 215 A C -0.361 177.261 177.584 0.064 0.000 1.061 215 A CA 0.255 52.322 52.037 0.049 0.000 0.758 215 A CB -0.180 18.669 19.000 -0.251 0.000 0.991 215 A HN 0.954 nan 8.150 nan 0.000 0.502 216 Y N 0.090 120.323 120.300 -0.111 0.000 2.666 216 Y HA 0.418 4.968 4.550 0.001 0.000 0.260 216 Y C 0.353 176.186 175.900 -0.112 0.000 1.089 216 Y CA -0.753 57.293 58.100 -0.090 0.000 1.246 216 Y CB 0.241 38.664 38.460 -0.061 0.000 1.353 216 Y HN 0.446 nan 8.280 nan 0.000 0.558 217 R N 2.664 122.833 120.500 -0.551 0.000 2.255 217 R HA 0.549 4.889 4.340 0.001 0.000 0.326 217 R C -0.311 175.890 176.300 -0.165 0.000 0.986 217 R CA 0.482 56.346 56.100 -0.393 0.000 0.847 217 R CB 1.410 31.340 30.300 -0.617 0.000 1.111 217 R HN 0.555 nan 8.270 nan 0.000 0.452 218 T N -2.341 112.158 114.554 -0.092 0.000 2.812 218 T HA 0.718 5.069 4.350 0.001 0.000 0.294 218 T C 0.677 175.328 174.700 -0.082 0.000 1.159 218 T CA -0.037 62.008 62.100 -0.092 0.000 1.008 218 T CB 2.465 71.276 68.868 -0.095 0.000 1.289 218 T HN 0.546 nan 8.240 nan 0.000 0.514 219 G N -0.829 107.897 108.800 -0.123 0.000 2.901 219 G HA2 0.026 3.986 3.960 0.001 0.000 0.194 219 G HA3 0.026 3.986 3.960 0.001 0.000 0.194 219 G C 1.193 175.929 174.900 -0.273 0.000 1.020 219 G CA 0.347 45.357 45.100 -0.150 0.000 0.787 219 G HN 1.350 nan 8.290 nan 0.000 0.477 220 G N 1.213 109.809 108.800 -0.340 0.000 2.469 220 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 220 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 220 G C 1.575 176.288 174.900 -0.312 0.000 1.150 220 G CA 1.683 46.445 45.100 -0.563 0.000 0.763 220 G HN 0.571 nan 8.290 nan 0.000 0.561 221 K N 0.249 120.548 120.400 -0.170 0.000 2.280 221 K HA -0.011 4.309 4.320 0.001 0.000 0.202 221 K C 1.943 178.506 176.600 -0.062 0.000 1.047 221 K CA 0.942 57.176 56.287 -0.089 0.000 0.942 221 K CB -0.009 32.442 32.500 -0.082 0.000 0.739 221 K HN 0.231 nan 8.250 nan 0.000 0.457 222 K N -0.383 119.962 120.400 -0.092 0.000 2.387 222 K HA 0.097 4.418 4.320 0.001 0.000 0.198 222 K C 0.502 177.079 176.600 -0.037 0.000 1.022 222 K CA 0.357 56.612 56.287 -0.054 0.000 1.128 222 K CB 0.991 33.458 32.500 -0.055 0.000 0.853 222 K HN 0.280 nan 8.250 nan 0.000 0.523 223 G N 1.801 110.572 108.800 -0.048 0.000 2.147 223 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 223 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 223 G C -0.125 174.783 174.900 0.014 0.000 1.005 223 G CA -0.148 45.003 45.100 0.084 0.000 0.713 223 G HN 0.224 nan 8.290 nan 0.000 0.515 224 L N 2.059 123.153 121.223 -0.215 0.000 2.335 224 L HA 0.473 4.814 4.340 0.001 0.000 0.268 224 L C 0.549 177.254 176.870 -0.275 0.000 1.037 224 L CA -0.963 53.791 54.840 -0.143 0.000 0.895 224 L CB 0.533 42.536 42.059 -0.093 0.000 1.266 224 L HN 0.154 nan 8.230 nan 0.000 0.439 225 H N 0.510 119.577 119.070 -0.005 0.000 2.559 225 H HA 0.356 4.912 4.556 0.001 0.000 0.343 225 H C 0.292 175.610 175.328 -0.017 0.000 1.209 225 H CA -0.401 55.636 56.048 -0.019 0.000 1.287 225 H CB 1.955 31.700 29.762 -0.029 0.000 1.650 225 H HN 0.484 nan 8.280 nan 0.000 0.567 226 T N -1.623 112.994 114.554 0.105 0.000 2.701 226 T HA 0.000 4.351 4.350 0.001 0.000 0.303 226 T C 1.007 175.695 174.700 -0.020 0.000 1.030 226 T CA -0.475 61.652 62.100 0.046 0.000 1.010 226 T CB 0.493 69.406 68.868 0.075 0.000 1.007 226 T HN 0.594 nan 8.240 nan 0.000 0.532 227 E N -0.617 119.496 120.200 -0.144 0.000 2.516 227 E HA -0.054 4.296 4.350 0.001 0.000 0.199 227 E C 1.462 177.918 176.600 -0.240 0.000 1.069 227 E CA 0.389 56.678 56.400 -0.185 0.000 0.876 227 E CB -0.233 29.350 29.700 -0.195 0.000 0.843 227 E HN 0.765 nan 8.360 nan 0.000 0.530 228 H N -0.398 118.643 119.070 -0.048 0.000 2.470 228 H HA -0.048 4.509 4.556 0.001 0.000 0.289 228 H C 1.909 177.167 175.328 -0.117 0.000 1.033 228 H CA 0.505 56.505 56.048 -0.080 0.000 1.331 228 H CB 0.259 29.965 29.762 -0.093 0.000 1.414 228 H HN 0.063 nan 8.280 nan 0.000 0.545 229 L N 0.394 121.595 121.223 -0.037 0.000 2.056 229 L HA 0.013 4.353 4.340 0.001 0.000 0.207 229 L C 2.477 179.228 176.870 -0.198 0.000 1.078 229 L CA 1.716 56.453 54.840 -0.173 0.000 0.749 229 L CB -0.905 40.965 42.059 -0.315 0.000 0.901 229 L HN 0.290 nan 8.230 nan 0.000 0.433 230 G N -0.183 108.533 108.800 -0.141 0.000 2.491 230 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 230 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 230 G C -0.637 174.193 174.900 -0.117 0.000 1.180 230 G CA 1.036 46.060 45.100 -0.127 0.000 0.774 230 G HN 0.382 nan 8.290 nan 0.000 0.562 231 P HA 0.025 nan 4.420 nan 0.000 0.221 231 P C 2.152 179.394 177.300 -0.096 0.000 1.150 231 P CA 0.828 63.878 63.100 -0.083 0.000 0.800 231 P CB -0.037 31.627 31.700 -0.060 0.000 0.787 232 M N -1.416 118.114 119.600 -0.115 0.000 2.086 232 M HA -0.133 4.347 4.480 0.001 0.000 0.261 232 M C 1.955 178.158 176.300 -0.163 0.000 1.067 232 M CA 1.812 57.031 55.300 -0.136 0.000 1.116 232 M CB -0.839 31.662 32.600 -0.166 0.000 1.348 232 M HN -0.054 nan 8.290 nan 0.000 0.407 233 L N -0.614 120.474 121.223 -0.225 0.000 2.109 233 L HA -0.109 4.231 4.340 0.001 0.000 0.207 233 L C 2.830 179.642 176.870 -0.097 0.000 1.086 233 L CA 0.839 55.537 54.840 -0.237 0.000 0.760 233 L CB -1.000 40.844 42.059 -0.358 0.000 0.910 233 L HN 0.284 nan 8.230 nan 0.000 0.437 234 A N 0.333 123.104 122.820 -0.080 0.000 1.892 234 A HA -0.298 4.023 4.320 0.001 0.000 0.218 234 A C 2.288 179.863 177.584 -0.015 0.000 1.188 234 A CA 2.229 54.245 52.037 -0.035 0.000 0.631 234 A CB -0.572 18.392 19.000 -0.061 0.000 0.822 234 A HN 0.501 nan 8.150 nan 0.000 0.447 235 E N -0.990 119.183 120.200 -0.045 0.000 2.047 235 E HA -0.197 4.153 4.350 0.001 0.000 0.191 235 E C 2.095 178.717 176.600 0.038 0.000 0.987 235 E CA 1.291 57.674 56.400 -0.029 0.000 0.799 235 E CB -0.227 29.441 29.700 -0.054 0.000 0.752 235 E HN 0.631 nan 8.360 nan 0.000 0.449 236 M N 0.219 119.835 119.600 0.028 0.000 2.117 236 M HA -0.215 4.266 4.480 0.001 0.000 0.262 236 M C 1.688 178.138 176.300 0.252 0.000 1.065 236 M CA 1.733 57.093 55.300 0.099 0.000 1.114 236 M CB 0.156 32.757 32.600 0.002 0.000 1.361 236 M HN 0.091 nan 8.290 nan 0.000 0.408 237 Q N -1.505 118.421 119.800 0.211 0.000 2.392 237 Q HA -0.080 4.261 4.340 0.001 0.000 0.203 237 Q C 1.402 177.509 176.000 0.177 0.000 0.917 237 Q CA 0.104 56.088 55.803 0.300 0.000 0.939 237 Q CB -0.036 28.843 28.738 0.235 0.000 1.063 237 Q HN 0.535 nan 8.270 nan 0.000 0.516 238 Y N 1.908 122.213 120.300 0.008 0.000 2.040 238 Y HA -0.339 4.212 4.550 0.001 0.000 0.275 238 Y C 1.920 177.787 175.900 -0.056 0.000 1.171 238 Y CA 1.694 59.781 58.100 -0.023 0.000 1.123 238 Y CB -0.434 38.007 38.460 -0.032 0.000 0.963 238 Y HN 0.194 nan 8.280 nan 0.000 0.493 239 L N 0.527 121.631 121.223 -0.198 0.000 2.046 239 L HA -0.217 4.124 4.340 0.001 0.000 0.208 239 L C 2.277 178.958 176.870 -0.315 0.000 1.077 239 L CA 1.926 56.535 54.840 -0.385 0.000 0.747 239 L CB -1.038 40.754 42.059 -0.445 0.000 0.896 239 L HN 0.303 nan 8.230 nan 0.000 0.432 240 Q N -0.588 119.024 119.800 -0.314 0.000 2.124 240 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 240 Q C 2.293 178.266 176.000 -0.045 0.000 0.977 240 Q CA 1.091 56.777 55.803 -0.195 0.000 0.850 240 Q CB -0.204 28.381 28.738 -0.255 0.000 0.901 240 Q HN 0.460 nan 8.270 nan 0.000 0.429 241 R N -0.072 120.408 120.500 -0.033 0.000 2.075 241 R HA -0.042 4.298 4.340 0.001 0.000 0.232 241 R C 2.356 178.632 176.300 -0.041 0.000 1.126 241 R CA 0.693 56.795 56.100 0.004 0.000 0.963 241 R CB -1.182 29.148 30.300 0.051 0.000 0.858 241 R HN 0.133 nan 8.270 nan 0.000 0.435 242 V N 0.952 120.778 119.914 -0.147 0.000 2.358 242 V HA -0.096 4.024 4.120 0.001 0.000 0.246 242 V C 1.500 177.559 176.094 -0.059 0.000 1.047 242 V CA 1.239 63.442 62.300 -0.163 0.000 1.035 242 V CB -0.192 31.413 31.823 -0.364 0.000 0.658 242 V HN 0.157 nan 8.190 nan 0.000 0.452 243 L N 2.205 123.425 121.223 -0.005 0.000 2.637 243 L HA 0.351 4.691 4.340 0.001 0.000 0.241 243 L C -2.507 174.448 176.870 0.141 0.000 1.398 243 L CA -1.317 53.579 54.840 0.092 0.000 0.895 243 L CB 1.272 43.461 42.059 0.216 0.000 1.183 243 L HN 0.207 nan 8.230 nan 0.000 0.497 244 P HA 0.191 nan 4.420 nan 0.000 0.274 244 P C 0.775 178.125 177.300 0.083 0.000 1.237 244 P CA 0.351 63.504 63.100 0.089 0.000 0.793 244 P CB 1.245 32.981 31.700 0.059 0.000 0.977 245 G N -0.406 108.451 108.800 0.094 0.000 2.176 245 G HA2 -0.166 3.794 3.960 0.001 0.000 0.252 245 G HA3 -0.166 3.794 3.960 0.001 0.000 0.252 245 G C 0.069 174.980 174.900 0.019 0.000 1.024 245 G CA -0.127 45.007 45.100 0.056 0.000 0.755 245 G HN 0.575 nan 8.290 nan 0.000 0.507 246 Q N -0.813 119.010 119.800 0.038 0.000 2.333 246 Q HA 0.619 4.959 4.340 0.001 0.000 0.266 246 Q C 0.075 175.949 176.000 -0.210 0.000 1.053 246 Q CA -0.588 55.110 55.803 -0.175 0.000 0.890 246 Q CB 0.955 29.435 28.738 -0.431 0.000 1.337 246 Q HN 0.401 nan 8.270 nan 0.000 0.474 247 Q N 0.198 119.756 119.800 -0.403 0.000 2.274 247 Q HA 0.497 4.837 4.340 0.001 0.000 0.260 247 Q C -0.808 174.900 176.000 -0.487 0.000 0.974 247 Q CA -0.084 55.566 55.803 -0.255 0.000 0.876 247 Q CB 1.535 30.186 28.738 -0.144 0.000 1.297 247 Q HN 0.512 nan 8.270 nan 0.000 0.446 248 W N 0.000 121.277 121.300 -0.038 0.000 2.388 248 W HA 0.000 4.660 4.660 0.001 0.000 0.303 248 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 248 W CB 0.000 29.419 29.460 -0.068 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535