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 3nrb_1_D DATA FIRST_RESID 4 DATA SEQUENCE NNQYVLSLAC QDAPGIVSEV STFLFNNGAN IVEAEQFNDE DSSKFFXRVS DATA SEQUENCE VEIPVAGVND FNSAFGKVVE KYNAEWWFRP RTDRKKVVIX VSKFDHCLGD DATA SEQUENCE LLYRHRLGEL DXEVVGIISN HPREALSVSL VGDIPFHYLP VTPATKAAQE DATA SEQUENCE SQIKNIVTQS QADLIVLARY XQILSDDLSA FLSGRCINIH HSFLPGFKGA DATA SEQUENCE KPYHQAHTRG VKLIGATAHF VTADLDEGPI IAQDVEHVSH RDSAEDLVRK DATA SEQUENCE GRDIERRVLS RAVLLFLEDR LIVNGERTVV FAD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.506 175.510 -0.007 0.000 1.280 4 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 4 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 5 N N 1.888 120.604 118.700 0.027 0.000 2.275 5 N HA 0.099 4.837 4.740 -0.004 0.000 0.236 5 N C -0.806 174.795 175.510 0.153 0.000 1.154 5 N CA -0.079 53.047 53.050 0.126 0.000 0.866 5 N CB 0.310 38.863 38.487 0.111 0.000 1.093 5 N HN 0.496 nan 8.380 nan 0.000 0.515 6 Q N 0.462 120.246 119.800 -0.027 0.000 2.290 6 Q HA 0.383 4.721 4.340 -0.004 0.000 0.259 6 Q C -1.351 174.455 176.000 -0.324 0.000 0.941 6 Q CA -0.408 55.355 55.803 -0.067 0.000 0.912 6 Q CB 1.330 30.010 28.738 -0.098 0.000 1.244 6 Q HN 0.269 nan 8.270 nan 0.000 0.441 7 Y N 0.128 120.298 120.300 -0.217 0.000 2.512 7 Y HA 0.456 5.004 4.550 -0.003 0.000 0.348 7 Y C -0.553 175.149 175.900 -0.329 0.000 0.990 7 Y CA -0.952 56.888 58.100 -0.432 0.000 1.033 7 Y CB 1.826 39.780 38.460 -0.843 0.000 1.259 7 Y HN 0.272 nan 8.280 nan 0.000 0.461 8 V N 4.225 124.010 119.914 -0.214 0.000 2.357 8 V HA 0.320 4.438 4.120 -0.004 0.000 0.284 8 V C -0.876 175.216 176.094 -0.004 0.000 1.018 8 V CA -0.721 61.529 62.300 -0.083 0.000 0.841 8 V CB 1.434 33.219 31.823 -0.063 0.000 0.991 8 V HN 0.507 nan 8.190 nan 0.000 0.437 9 L N 5.521 126.820 121.223 0.128 0.000 2.265 9 L HA 0.618 4.955 4.340 -0.004 0.000 0.288 9 L C 0.185 177.173 176.870 0.196 0.000 1.058 9 L CA 0.887 55.891 54.840 0.273 0.000 0.809 9 L CB 1.369 43.586 42.059 0.264 0.000 1.179 9 L HN 0.664 nan 8.230 nan 0.000 0.429 10 S N 6.058 121.925 115.700 0.278 0.000 2.482 10 S HA 0.787 5.254 4.470 -0.004 0.000 0.303 10 S C -1.011 173.707 174.600 0.198 0.000 1.091 10 S CA -0.554 57.753 58.200 0.178 0.000 1.057 10 S CB 1.629 64.945 63.200 0.194 0.000 1.031 10 S HN 0.674 nan 8.310 nan 0.000 0.485 11 L N 2.374 123.703 121.223 0.177 0.000 2.493 11 L HA 0.839 5.177 4.340 -0.004 0.000 0.265 11 L C -1.396 175.566 176.870 0.153 0.000 0.954 11 L CA -0.392 54.593 54.840 0.242 0.000 0.844 11 L CB 1.530 43.793 42.059 0.340 0.000 1.302 11 L HN 0.767 nan 8.230 nan 0.000 0.405 12 A N 4.041 126.904 122.820 0.072 0.000 2.343 12 A HA 0.861 5.179 4.320 -0.004 0.000 0.308 12 A C -0.575 176.960 177.584 -0.082 0.000 1.092 12 A CA -0.147 51.815 52.037 -0.126 0.000 0.751 12 A CB 0.918 19.862 19.000 -0.093 0.000 1.203 12 A HN 1.110 nan 8.150 nan 0.000 0.452 13 C N -0.746 118.468 119.300 -0.143 0.000 3.316 13 C HA 0.964 5.422 4.460 -0.004 0.000 0.360 13 C C -0.046 174.890 174.990 -0.090 0.000 1.560 13 C CA 0.168 59.154 59.018 -0.054 0.000 1.229 13 C CB 0.918 28.671 27.740 0.021 0.000 1.823 13 C HN 1.614 nan 8.230 nan 0.000 0.440 14 Q N 0.438 120.219 119.800 -0.031 0.000 2.279 14 Q HA 0.507 4.845 4.340 -0.004 0.000 0.256 14 Q C -0.305 175.661 176.000 -0.056 0.000 0.937 14 Q CA 0.062 55.844 55.803 -0.034 0.000 0.933 14 Q CB 0.455 29.192 28.738 -0.002 0.000 1.189 14 Q HN 0.831 nan 8.270 nan 0.000 0.417 15 D N 0.864 121.225 120.400 -0.065 0.000 2.488 15 D HA 0.512 5.149 4.640 -0.004 0.000 0.238 15 D C -0.448 175.783 176.300 -0.115 0.000 1.138 15 D CA 1.341 55.270 54.000 -0.119 0.000 0.873 15 D CB 0.935 41.711 40.800 -0.040 0.000 1.183 15 D HN 0.888 nan 8.370 nan 0.000 0.458 16 A N 3.765 126.465 122.820 -0.200 0.000 2.610 16 A HA 0.519 4.836 4.320 -0.004 0.000 0.291 16 A C -2.235 175.251 177.584 -0.163 0.000 1.086 16 A CA -0.921 51.057 52.037 -0.098 0.000 0.677 16 A CB 1.201 20.226 19.000 0.041 0.000 1.278 16 A HN 0.362 nan 8.150 nan 0.000 0.414 17 P HA 0.034 nan 4.420 nan 0.000 0.225 17 P C 1.289 178.522 177.300 -0.112 0.000 1.148 17 P CA 1.630 64.674 63.100 -0.094 0.000 0.779 17 P CB 0.256 31.929 31.700 -0.045 0.000 0.780 18 G N -1.020 107.729 108.800 -0.086 0.000 2.880 18 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.209 18 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.209 18 G C 1.350 176.152 174.900 -0.163 0.000 1.157 18 G CA -0.100 44.968 45.100 -0.054 0.000 0.779 18 G HN 0.220 nan 8.290 nan 0.000 0.539 19 I N 0.769 121.064 120.570 -0.459 0.000 2.179 19 I HA -0.187 3.981 4.170 -0.004 0.000 0.242 19 I C 2.654 178.537 176.117 -0.390 0.000 1.088 19 I CA 0.827 61.672 61.300 -0.760 0.000 1.357 19 I CB -0.165 37.072 38.000 -1.272 0.000 1.051 19 I HN 0.031 nan 8.210 nan 0.000 0.409 20 V N 0.537 120.276 119.914 -0.291 0.000 2.427 20 V HA -0.230 3.888 4.120 -0.004 0.000 0.248 20 V C 2.597 178.683 176.094 -0.014 0.000 1.051 20 V CA 2.034 64.292 62.300 -0.070 0.000 1.048 20 V CB -0.950 30.880 31.823 0.011 0.000 0.666 20 V HN 0.596 nan 8.190 nan 0.000 0.456 21 S N -0.168 115.512 115.700 -0.033 0.000 2.406 21 S HA -0.149 4.319 4.470 -0.004 0.000 0.228 21 S C 1.811 176.432 174.600 0.036 0.000 1.020 21 S CA 1.221 59.427 58.200 0.010 0.000 0.965 21 S CB -0.310 62.892 63.200 0.003 0.000 0.798 21 S HN 0.683 nan 8.310 nan 0.000 0.488 22 E N 0.874 121.082 120.200 0.013 0.000 2.046 22 E HA -0.042 4.305 4.350 -0.004 0.000 0.190 22 E C 2.286 178.933 176.600 0.077 0.000 0.982 22 E CA 1.278 57.699 56.400 0.035 0.000 0.800 22 E CB -0.356 29.359 29.700 0.024 0.000 0.756 22 E HN 0.417 nan 8.360 nan 0.000 0.449 23 V N 1.940 121.891 119.914 0.061 0.000 2.295 23 V HA -0.270 3.847 4.120 -0.004 0.000 0.246 23 V C 2.662 178.916 176.094 0.266 0.000 1.049 23 V CA 2.172 64.592 62.300 0.201 0.000 1.024 23 V CB -0.715 31.236 31.823 0.214 0.000 0.648 23 V HN 0.336 nan 8.190 nan 0.000 0.447 24 S N -0.471 115.337 115.700 0.180 0.000 2.383 24 S HA -0.204 4.264 4.470 -0.004 0.000 0.227 24 S C 1.927 176.651 174.600 0.206 0.000 1.026 24 S CA 1.791 60.095 58.200 0.173 0.000 0.981 24 S CB -0.848 62.414 63.200 0.103 0.000 0.818 24 S HN 0.576 nan 8.310 nan 0.000 0.472 25 T N 1.816 116.486 114.554 0.194 0.000 2.746 25 T HA -0.001 4.347 4.350 -0.004 0.000 0.267 25 T C 1.273 176.108 174.700 0.225 0.000 1.039 25 T CA 1.387 63.625 62.100 0.231 0.000 1.142 25 T CB -0.609 68.358 68.868 0.165 0.000 0.866 25 T HN 0.456 nan 8.240 nan 0.000 0.444 26 F N 1.838 121.837 119.950 0.082 0.000 2.069 26 F HA -0.069 4.457 4.527 -0.002 0.000 0.298 26 F C 1.936 177.780 175.800 0.075 0.000 1.113 26 F CA 1.183 59.209 58.000 0.044 0.000 1.214 26 F CB -0.553 38.462 39.000 0.025 0.000 0.978 26 F HN 0.038 nan 8.300 nan 0.000 0.474 27 L N -1.004 120.322 121.223 0.173 0.000 2.012 27 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 27 L C 2.464 179.375 176.870 0.069 0.000 1.073 27 L CA 1.636 56.534 54.840 0.096 0.000 0.748 27 L CB -1.020 41.171 42.059 0.220 0.000 0.891 27 L HN 0.241 nan 8.230 nan 0.000 0.431 28 F N 1.571 121.510 119.950 -0.018 0.000 2.102 28 F HA -0.220 4.307 4.527 0.000 0.000 0.298 28 F C 2.401 178.159 175.800 -0.069 0.000 1.105 28 F CA 1.576 59.561 58.000 -0.025 0.000 1.239 28 F CB -0.600 38.402 39.000 0.003 0.000 0.991 28 F HN 0.115 nan 8.300 nan 0.000 0.474 29 N N 0.701 119.243 118.700 -0.263 0.000 2.272 29 N HA -0.198 4.539 4.740 -0.004 0.000 0.185 29 N C 1.044 176.342 175.510 -0.353 0.000 1.014 29 N CA 1.373 54.196 53.050 -0.378 0.000 0.870 29 N CB -0.731 37.612 38.487 -0.240 0.000 0.975 29 N HN 0.529 nan 8.380 nan 0.000 0.433 30 N N -0.336 118.151 118.700 -0.354 0.000 2.268 30 N HA 0.087 4.825 4.740 -0.004 0.000 0.204 30 N C 0.600 176.006 175.510 -0.173 0.000 1.124 30 N CA 0.423 53.284 53.050 -0.315 0.000 0.838 30 N CB 0.896 39.102 38.487 -0.469 0.000 0.994 30 N HN 0.255 nan 8.380 nan 0.000 0.489 31 G N 0.730 109.443 108.800 -0.145 0.000 2.157 31 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.239 31 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.239 31 G C 0.212 175.127 174.900 0.024 0.000 0.982 31 G CA 0.086 45.148 45.100 -0.063 0.000 0.650 31 G HN 0.489 nan 8.290 nan 0.000 0.527 32 A N -0.223 122.629 122.820 0.054 0.000 2.425 32 A HA 0.644 4.962 4.320 -0.004 0.000 0.249 32 A C 0.236 177.900 177.584 0.134 0.000 1.084 32 A CA 0.556 52.653 52.037 0.100 0.000 0.781 32 A CB 0.433 19.505 19.000 0.120 0.000 1.019 32 A HN 0.808 nan 8.150 nan 0.000 0.490 33 N N 1.292 120.058 118.700 0.110 0.000 2.408 33 N HA 0.438 5.176 4.740 -0.004 0.000 0.280 33 N C -0.856 174.703 175.510 0.083 0.000 1.002 33 N CA -0.423 52.686 53.050 0.098 0.000 0.907 33 N CB 0.624 39.157 38.487 0.077 0.000 1.161 33 N HN 0.515 nan 8.380 nan 0.000 0.488 34 I N 3.993 124.607 120.570 0.073 0.000 2.421 34 I HA 0.024 4.192 4.170 -0.004 0.000 0.291 34 I C 0.991 177.134 176.117 0.044 0.000 1.089 34 I CA -0.290 61.048 61.300 0.063 0.000 1.354 34 I CB 0.788 38.823 38.000 0.059 0.000 1.413 34 I HN 0.453 nan 8.210 nan 0.000 0.513 35 V N 5.191 125.130 119.914 0.041 0.000 2.878 35 V HA 0.039 4.157 4.120 -0.004 0.000 0.250 35 V C 0.787 176.894 176.094 0.023 0.000 1.075 35 V CA 1.182 63.499 62.300 0.028 0.000 1.096 35 V CB -0.248 31.588 31.823 0.023 0.000 0.724 35 V HN 0.785 nan 8.190 nan 0.000 0.467 36 E N -1.066 119.148 120.200 0.022 0.000 2.352 36 E HA 0.643 4.990 4.350 -0.004 0.000 0.280 36 E C -1.496 175.113 176.600 0.014 0.000 0.930 36 E CA -0.197 56.212 56.400 0.017 0.000 0.765 36 E CB 2.383 32.088 29.700 0.007 0.000 1.219 36 E HN 0.169 nan 8.360 nan 0.000 0.434 37 A N 3.345 126.176 122.820 0.018 0.000 2.547 37 A HA 0.678 4.996 4.320 -0.004 0.000 0.297 37 A C -1.414 176.188 177.584 0.031 0.000 1.056 37 A CA -0.533 51.516 52.037 0.020 0.000 0.688 37 A CB 1.967 20.995 19.000 0.046 0.000 1.282 37 A HN 0.599 nan 8.150 nan 0.000 0.400 38 E N 0.989 121.199 120.200 0.017 0.000 2.354 38 E HA 0.493 4.841 4.350 -0.004 0.000 0.283 38 E C -1.238 175.441 176.600 0.133 0.000 0.938 38 E CA -0.401 56.059 56.400 0.101 0.000 0.777 38 E CB 1.480 31.292 29.700 0.187 0.000 1.222 38 E HN 0.849 nan 8.360 nan 0.000 0.423 39 Q N 3.636 123.550 119.800 0.189 0.000 2.451 39 Q HA 0.620 4.958 4.340 -0.004 0.000 0.281 39 Q C -1.730 174.405 176.000 0.224 0.000 1.099 39 Q CA -0.917 54.955 55.803 0.116 0.000 0.806 39 Q CB 1.994 30.755 28.738 0.040 0.000 1.419 39 Q HN 0.450 nan 8.270 nan 0.000 0.427 40 F N 1.942 121.847 119.950 -0.075 0.000 2.607 40 F HA 0.489 5.014 4.527 -0.004 0.000 0.322 40 F C -2.088 173.721 175.800 0.014 0.000 1.176 40 F CA -0.744 57.251 58.000 -0.007 0.000 0.977 40 F CB 1.794 40.774 39.000 -0.034 0.000 1.242 40 F HN 0.685 nan 8.300 nan 0.000 0.465 41 N N 4.146 122.592 118.700 -0.424 0.000 2.439 41 N HA 0.214 4.951 4.740 -0.004 0.000 0.249 41 N C -1.552 173.449 175.510 -0.848 0.000 1.003 41 N CA -0.581 52.229 53.050 -0.400 0.000 0.942 41 N CB 0.987 39.436 38.487 -0.063 0.000 1.115 41 N HN 0.467 nan 8.380 nan 0.000 0.505 42 D N 1.907 121.825 120.400 -0.802 0.000 2.365 42 D HA 0.192 4.830 4.640 -0.004 0.000 0.237 42 D C 1.248 177.449 176.300 -0.164 0.000 1.190 42 D CA -0.121 53.539 54.000 -0.566 0.000 0.867 42 D CB 0.557 41.260 40.800 -0.162 0.000 1.050 42 D HN 0.569 nan 8.370 nan 0.000 0.491 43 E N 3.489 123.640 120.200 -0.081 0.000 2.049 43 E HA -0.273 4.075 4.350 -0.004 0.000 0.198 43 E C 1.410 178.015 176.600 0.009 0.000 1.007 43 E CA 1.931 58.323 56.400 -0.014 0.000 0.809 43 E CB -0.725 28.987 29.700 0.020 0.000 0.749 43 E HN 0.640 nan 8.360 nan 0.000 0.450 44 D N 0.163 120.585 120.400 0.036 0.000 2.149 44 D HA -0.119 4.519 4.640 -0.004 0.000 0.198 44 D C 2.163 178.488 176.300 0.042 0.000 0.990 44 D CA 2.248 56.275 54.000 0.045 0.000 0.839 44 D CB -0.141 40.698 40.800 0.066 0.000 0.948 44 D HN 0.590 nan 8.370 nan 0.000 0.460 45 S N -1.689 114.040 115.700 0.048 0.000 2.540 45 S HA 0.143 4.611 4.470 -0.004 0.000 0.222 45 S C 0.715 175.326 174.600 0.019 0.000 1.008 45 S CA 0.001 58.229 58.200 0.048 0.000 0.939 45 S CB 0.648 63.902 63.200 0.091 0.000 0.865 45 S HN -0.041 nan 8.310 nan 0.000 0.499 46 S N 1.209 116.910 115.700 0.001 0.000 3.521 46 S HA -0.160 4.308 4.470 -0.004 0.000 0.362 46 S C -0.068 174.512 174.600 -0.033 0.000 1.044 46 S CA 0.823 59.012 58.200 -0.019 0.000 1.091 46 S CB -1.497 61.696 63.200 -0.012 0.000 0.908 46 S HN 0.692 nan 8.310 nan 0.000 0.473 47 K N -0.216 120.158 120.400 -0.044 0.000 2.123 47 K HA 0.699 5.017 4.320 -0.004 0.000 0.248 47 K C -0.437 176.051 176.600 -0.187 0.000 0.969 47 K CA -0.593 55.604 56.287 -0.150 0.000 0.882 47 K CB 0.910 33.278 32.500 -0.221 0.000 1.080 47 K HN 0.191 nan 8.250 nan 0.000 0.441 48 F N 2.080 121.727 119.950 -0.506 0.000 2.520 48 F HA 0.504 5.029 4.527 -0.004 0.000 0.322 48 F C -1.347 174.139 175.800 -0.524 0.000 1.103 48 F CA -0.646 57.137 58.000 -0.362 0.000 0.926 48 F CB 0.742 39.593 39.000 -0.249 0.000 1.154 48 F HN 0.379 nan 8.300 nan 0.000 0.453 52 V N 2.382 122.258 119.914 -0.065 0.000 2.525 52 V HA 0.414 4.532 4.120 -0.004 0.000 0.299 52 V C -0.134 175.975 176.094 0.024 0.000 1.034 52 V CA -0.782 61.524 62.300 0.009 0.000 0.863 52 V CB 1.667 33.540 31.823 0.084 0.000 0.999 52 V HN 0.705 nan 8.190 nan 0.000 0.423 53 S N 3.845 119.551 115.700 0.009 0.000 2.475 53 S HA 0.771 5.239 4.470 -0.004 0.000 0.281 53 S C -0.380 174.248 174.600 0.047 0.000 1.198 53 S CA -0.397 57.811 58.200 0.013 0.000 1.063 53 S CB 0.967 64.162 63.200 -0.009 0.000 0.972 53 S HN 1.104 nan 8.310 nan 0.000 0.486 54 V N 2.426 122.382 119.914 0.071 0.000 3.040 54 V HA 0.724 4.842 4.120 -0.004 0.000 0.312 54 V C -1.001 175.156 176.094 0.105 0.000 1.115 54 V CA -1.111 61.249 62.300 0.101 0.000 0.998 54 V CB 1.804 33.717 31.823 0.150 0.000 1.042 54 V HN 0.788 nan 8.190 nan 0.000 0.433 55 E N 2.231 122.490 120.200 0.098 0.000 2.156 55 E HA 0.743 5.091 4.350 -0.004 0.000 0.279 55 E C -0.976 175.691 176.600 0.113 0.000 0.965 55 E CA -0.305 56.157 56.400 0.104 0.000 0.789 55 E CB 2.374 32.117 29.700 0.070 0.000 1.098 55 E HN 0.771 nan 8.360 nan 0.000 0.397 56 I N 3.817 124.467 120.570 0.133 0.000 2.610 56 I HA 0.357 4.525 4.170 -0.004 0.000 0.289 56 I C -2.675 173.488 176.117 0.078 0.000 1.163 56 I CA -2.624 58.732 61.300 0.094 0.000 1.044 56 I CB 1.873 39.928 38.000 0.091 0.000 1.251 56 I HN 0.350 nan 8.210 nan 0.000 0.424 57 P HA 0.046 nan 4.420 nan 0.000 0.269 57 P C 0.837 178.159 177.300 0.037 0.000 1.217 57 P CA -0.348 62.776 63.100 0.041 0.000 0.783 57 P CB 0.509 32.220 31.700 0.017 0.000 0.898 58 V N -0.766 119.179 119.914 0.051 0.000 2.970 58 V HA -0.125 3.993 4.120 -0.004 0.000 0.260 58 V C 2.155 178.274 176.094 0.042 0.000 1.100 58 V CA 1.553 63.888 62.300 0.058 0.000 1.122 58 V CB -2.080 29.789 31.823 0.076 0.000 0.721 58 V HN 0.559 nan 8.190 nan 0.000 0.483 59 A N 1.805 124.641 122.820 0.027 0.000 1.883 59 A HA -0.042 4.275 4.320 -0.004 0.000 0.217 59 A C 2.117 179.711 177.584 0.017 0.000 1.186 59 A CA 1.970 54.017 52.037 0.017 0.000 0.624 59 A CB -1.220 17.780 19.000 -0.000 0.000 0.822 59 A HN 0.715 nan 8.150 nan 0.000 0.444 60 G N -1.383 107.420 108.800 0.005 0.000 3.379 60 G HA2 0.362 4.320 3.960 -0.004 0.000 0.253 60 G HA3 0.362 4.320 3.960 -0.004 0.000 0.253 60 G C 0.545 175.492 174.900 0.079 0.000 1.262 60 G CA 0.703 45.808 45.100 0.009 0.000 0.959 60 G HN 0.318 nan 8.290 nan 0.000 0.524 61 V N -0.377 119.579 119.914 0.070 0.000 3.539 61 V HA 0.032 4.150 4.120 -0.004 0.000 0.262 61 V C 1.743 177.933 176.094 0.160 0.000 1.381 61 V CA 0.355 62.702 62.300 0.077 0.000 1.060 61 V CB 0.301 32.095 31.823 -0.048 0.000 0.842 61 V HN 0.297 nan 8.190 nan 0.000 0.445 62 N N 0.211 118.989 118.700 0.131 0.000 2.333 62 N HA -0.090 4.648 4.740 -0.004 0.000 0.183 62 N C 1.574 177.167 175.510 0.139 0.000 1.030 62 N CA 1.099 54.229 53.050 0.133 0.000 0.867 62 N CB -0.550 37.995 38.487 0.096 0.000 1.027 62 N HN 0.387 nan 8.380 nan 0.000 0.435 63 D N 0.984 121.451 120.400 0.112 0.000 2.569 63 D HA -0.282 4.356 4.640 -0.004 0.000 0.191 63 D C 1.610 178.004 176.300 0.158 0.000 1.042 63 D CA 1.480 55.546 54.000 0.110 0.000 0.873 63 D CB -0.291 40.556 40.800 0.079 0.000 0.946 63 D HN 0.129 nan 8.370 nan 0.000 0.467 64 F N 1.701 121.675 119.950 0.039 0.000 2.027 64 F HA -0.294 4.230 4.527 -0.004 0.000 0.297 64 F C 2.365 178.208 175.800 0.073 0.000 1.129 64 F CA 2.342 60.343 58.000 0.003 0.000 1.195 64 F CB -0.698 38.113 39.000 -0.315 0.000 0.960 64 F HN 0.001 nan 8.300 nan 0.000 0.485 65 N N -0.162 118.791 118.700 0.421 0.000 2.104 65 N HA -0.200 4.538 4.740 -0.004 0.000 0.190 65 N C 2.157 177.845 175.510 0.296 0.000 1.024 65 N CA 1.446 54.791 53.050 0.491 0.000 0.853 65 N CB -0.843 37.950 38.487 0.510 0.000 1.008 65 N HN 0.412 nan 8.380 nan 0.000 0.424 66 S N 0.176 115.981 115.700 0.175 0.000 2.348 66 S HA -0.031 4.437 4.470 -0.004 0.000 0.221 66 S C 1.978 176.570 174.600 -0.014 0.000 1.033 66 S CA 1.413 59.670 58.200 0.097 0.000 1.010 66 S CB -0.325 62.922 63.200 0.079 0.000 0.891 66 S HN 0.369 nan 8.310 nan 0.000 0.442 67 A N 0.381 123.174 122.820 -0.044 0.000 1.898 67 A HA 0.045 4.363 4.320 -0.004 0.000 0.216 67 A C 2.024 179.302 177.584 -0.510 0.000 1.181 67 A CA 1.534 53.506 52.037 -0.109 0.000 0.620 67 A CB -1.087 18.008 19.000 0.158 0.000 0.819 67 A HN 0.655 nan 8.150 nan 0.000 0.442 68 F N 1.168 120.537 119.950 -0.968 0.000 2.146 68 F HA 0.032 4.556 4.527 -0.005 0.000 0.298 68 F C 2.356 177.537 175.800 -1.030 0.000 1.096 68 F CA 1.166 58.260 58.000 -1.509 0.000 1.275 68 F CB -0.798 37.131 39.000 -1.785 0.000 1.008 68 F HN 0.219 nan 8.300 nan 0.000 0.480 69 G N 0.141 108.590 108.800 -0.585 0.000 2.529 69 G HA2 -0.446 3.512 3.960 -0.004 0.000 0.219 69 G HA3 -0.446 3.512 3.960 -0.004 0.000 0.219 69 G C 1.813 176.509 174.900 -0.341 0.000 1.177 69 G CA 2.028 46.953 45.100 -0.292 0.000 0.773 69 G HN 0.555 nan 8.290 nan 0.000 0.573 70 K N 0.037 120.250 120.400 -0.311 0.000 2.103 70 K HA 0.133 4.451 4.320 -0.004 0.000 0.207 70 K C 2.600 178.971 176.600 -0.383 0.000 1.048 70 K CA 1.708 57.830 56.287 -0.275 0.000 0.930 70 K CB -0.945 31.434 32.500 -0.201 0.000 0.716 70 K HN 0.291 nan 8.250 nan 0.000 0.444 71 V N 0.931 120.492 119.914 -0.589 0.000 2.453 71 V HA -0.149 3.968 4.120 -0.004 0.000 0.247 71 V C 2.347 178.114 176.094 -0.545 0.000 1.048 71 V CA 1.849 63.796 62.300 -0.590 0.000 1.049 71 V CB 0.515 31.861 31.823 -0.795 0.000 0.672 71 V HN 0.613 nan 8.190 nan 0.000 0.457 72 V N -3.114 116.384 119.914 -0.692 0.000 3.578 72 V HA 0.343 4.460 4.120 -0.004 0.000 0.290 72 V C 2.257 178.201 176.094 -0.251 0.000 1.376 72 V CA 1.065 63.111 62.300 -0.422 0.000 1.083 72 V CB -0.485 30.930 31.823 -0.679 0.000 0.911 72 V HN 0.484 nan 8.190 nan 0.000 0.433 73 E N 3.382 123.418 120.200 -0.274 0.000 2.086 73 E HA -0.352 3.996 4.350 -0.004 0.000 0.205 73 E C 2.068 178.543 176.600 -0.209 0.000 1.027 73 E CA 2.560 58.862 56.400 -0.164 0.000 0.830 73 E CB -0.866 28.740 29.700 -0.157 0.000 0.751 73 E HN 0.986 nan 8.360 nan 0.000 0.456 74 K N -1.036 119.133 120.400 -0.384 0.000 2.519 74 K HA -0.078 4.240 4.320 -0.004 0.000 0.196 74 K C 1.053 177.355 176.600 -0.498 0.000 1.041 74 K CA 1.450 57.453 56.287 -0.472 0.000 0.954 74 K CB -0.245 31.889 32.500 -0.610 0.000 0.774 74 K HN 0.540 nan 8.250 nan 0.000 0.480 75 Y N 0.262 120.482 120.300 -0.133 0.000 2.507 75 Y HA 0.209 4.756 4.550 -0.004 0.000 0.254 75 Y C 0.776 176.630 175.900 -0.077 0.000 1.171 75 Y CA -0.004 58.025 58.100 -0.118 0.000 1.238 75 Y CB -0.647 37.719 38.460 -0.156 0.000 1.148 75 Y HN 0.346 nan 8.280 nan 0.000 0.525 76 N N 0.395 119.120 118.700 0.042 0.000 2.725 76 N HA -0.092 4.646 4.740 -0.004 0.000 0.251 76 N C 0.181 175.740 175.510 0.081 0.000 1.031 76 N CA 0.512 53.587 53.050 0.041 0.000 0.720 76 N CB -1.707 36.790 38.487 0.018 0.000 0.930 76 N HN 0.624 nan 8.380 nan 0.000 0.543 77 A N -0.117 122.785 122.820 0.136 0.000 2.363 77 A HA 0.591 4.908 4.320 -0.004 0.000 0.270 77 A C 0.505 178.265 177.584 0.294 0.000 1.121 77 A CA 0.264 52.423 52.037 0.203 0.000 0.800 77 A CB 0.310 19.438 19.000 0.214 0.000 1.052 77 A HN 1.030 nan 8.150 nan 0.000 0.493 78 E N 1.210 121.540 120.200 0.218 0.000 2.195 78 E HA 0.667 5.014 4.350 -0.004 0.000 0.271 78 E C -0.970 175.783 176.600 0.256 0.000 0.923 78 E CA -0.713 55.769 56.400 0.137 0.000 0.790 78 E CB 1.388 31.066 29.700 -0.037 0.000 1.155 78 E HN 0.797 nan 8.360 nan 0.000 0.402 79 W N 1.534 122.848 121.300 0.024 0.000 3.137 79 W HA 0.608 5.266 4.660 -0.003 0.000 0.324 79 W C -2.317 174.285 176.519 0.137 0.000 1.253 79 W CA -0.866 56.517 57.345 0.064 0.000 1.183 79 W CB 0.771 30.419 29.460 0.313 0.000 1.424 79 W HN 0.444 nan 8.180 nan 0.000 0.566 80 W N 2.603 124.085 121.300 0.303 0.000 2.706 80 W HA 0.671 5.328 4.660 -0.004 0.000 0.346 80 W C -1.604 175.179 176.519 0.440 0.000 1.071 80 W CA -1.808 55.663 57.345 0.208 0.000 1.206 80 W CB 1.726 31.247 29.460 0.102 0.000 1.413 80 W HN 0.373 nan 8.180 nan 0.000 0.542 81 F N 3.719 123.919 119.950 0.417 0.000 2.745 81 F HA 0.508 5.033 4.527 -0.004 0.000 0.343 81 F C -0.623 175.274 175.800 0.163 0.000 1.196 81 F CA -0.811 57.301 58.000 0.186 0.000 1.021 81 F CB 0.712 39.698 39.000 -0.023 0.000 1.297 81 F HN 0.252 nan 8.300 nan 0.000 0.486 82 R N 6.072 126.419 120.500 -0.255 0.000 2.628 82 R HA 0.482 4.820 4.340 -0.004 0.000 0.288 82 R C -2.934 173.108 176.300 -0.431 0.000 0.980 82 R CA -2.068 53.906 56.100 -0.210 0.000 0.891 82 R CB 2.364 32.559 30.300 -0.176 0.000 1.188 82 R HN 0.287 nan 8.270 nan 0.000 0.450 83 P HA 0.102 nan 4.420 nan 0.000 0.271 83 P C -0.005 176.962 177.300 -0.556 0.000 1.216 83 P CA -0.221 62.237 63.100 -1.071 0.000 0.776 83 P CB 0.841 32.036 31.700 -0.842 0.000 0.881 84 R N 1.002 121.209 120.500 -0.488 0.000 2.193 84 R HA -0.081 4.256 4.340 -0.004 0.000 0.229 84 R C 1.902 178.073 176.300 -0.214 0.000 1.110 84 R CA 1.323 57.260 56.100 -0.273 0.000 0.988 84 R CB -0.909 29.267 30.300 -0.207 0.000 0.871 84 R HN 0.520 nan 8.270 nan 0.000 0.458 85 T N 0.800 115.203 114.554 -0.251 0.000 2.881 85 T HA -0.093 4.255 4.350 -0.004 0.000 0.270 85 T C 0.224 174.838 174.700 -0.142 0.000 1.068 85 T CA 0.981 62.974 62.100 -0.179 0.000 1.131 85 T CB -0.171 68.583 68.868 -0.191 0.000 0.871 85 T HN 0.161 nan 8.240 nan 0.000 0.479 86 D N 1.720 122.020 120.400 -0.167 0.000 2.389 86 D HA 0.173 4.811 4.640 -0.004 0.000 0.247 86 D C 0.246 176.490 176.300 -0.093 0.000 1.128 86 D CA 0.299 54.225 54.000 -0.122 0.000 0.884 86 D CB 0.547 41.266 40.800 -0.136 0.000 1.194 86 D HN 0.219 nan 8.370 nan 0.000 0.441 87 R N 2.428 122.891 120.500 -0.061 0.000 2.338 87 R HA 0.269 4.607 4.340 -0.004 0.000 0.317 87 R C 0.147 176.428 176.300 -0.031 0.000 0.968 87 R CA -0.732 55.347 56.100 -0.034 0.000 0.849 87 R CB 1.612 31.906 30.300 -0.010 0.000 1.128 87 R HN 0.203 nan 8.270 nan 0.000 0.448 88 K N 2.836 123.225 120.400 -0.019 0.000 2.326 88 K HA 0.095 4.412 4.320 -0.004 0.000 0.275 88 K C -0.165 176.430 176.600 -0.008 0.000 1.018 88 K CA 0.047 56.332 56.287 -0.004 0.000 0.962 88 K CB 0.831 33.366 32.500 0.060 0.000 0.953 88 K HN 0.246 nan 8.250 nan 0.000 0.475 89 K N 1.711 122.101 120.400 -0.016 0.000 2.234 89 K HA 0.262 4.579 4.320 -0.004 0.000 0.282 89 K C -0.666 175.907 176.600 -0.045 0.000 1.039 89 K CA -0.505 55.765 56.287 -0.029 0.000 0.928 89 K CB 1.160 33.645 32.500 -0.025 0.000 1.039 89 K HN 0.185 nan 8.250 nan 0.000 0.470 90 V N 3.543 123.417 119.914 -0.067 0.000 2.531 90 V HA 0.227 4.344 4.120 -0.004 0.000 0.301 90 V C -0.453 175.585 176.094 -0.094 0.000 1.034 90 V CA -1.015 61.227 62.300 -0.097 0.000 0.865 90 V CB 1.879 33.632 31.823 -0.117 0.000 0.995 90 V HN 0.459 nan 8.190 nan 0.000 0.424 91 V N 6.547 126.403 119.914 -0.096 0.000 2.427 91 V HA 0.541 4.659 4.120 -0.004 0.000 0.286 91 V C 0.047 176.075 176.094 -0.109 0.000 1.034 91 V CA -0.155 62.092 62.300 -0.089 0.000 0.893 91 V CB 1.556 33.330 31.823 -0.082 0.000 0.982 91 V HN 0.676 nan 8.190 nan 0.000 0.452 95 S N 2.261 118.121 115.700 0.267 0.000 3.986 95 S HA 0.589 5.057 4.470 -0.004 0.000 0.228 95 S C 1.380 176.024 174.600 0.073 0.000 1.044 95 S CA 0.216 58.592 58.200 0.293 0.000 1.556 95 S CB 0.857 64.188 63.200 0.217 0.000 1.056 95 S HN 1.274 nan 8.310 nan 0.000 0.715 96 K N 0.391 120.615 120.400 -0.293 0.000 2.365 96 K HA 0.229 4.547 4.320 -0.004 0.000 0.199 96 K C 0.054 176.261 176.600 -0.655 0.000 1.045 96 K CA 1.115 56.965 56.287 -0.728 0.000 0.962 96 K CB -0.731 31.073 32.500 -1.160 0.000 0.759 96 K HN 0.404 nan 8.250 nan 0.000 0.469 97 F N 1.949 121.904 119.950 0.008 0.000 2.293 97 F HA 0.241 4.765 4.527 -0.004 0.000 0.370 97 F C 0.402 176.204 175.800 0.004 0.000 1.090 97 F CA -1.846 56.199 58.000 0.074 0.000 1.133 97 F CB 1.435 40.512 39.000 0.128 0.000 1.360 97 F HN 0.268 nan 8.300 nan 0.000 0.489 98 D N 0.167 120.659 120.400 0.153 0.000 2.388 98 D HA -0.078 4.560 4.640 -0.004 0.000 0.221 98 D C 1.554 177.870 176.300 0.026 0.000 1.133 98 D CA 0.090 54.119 54.000 0.048 0.000 0.831 98 D CB -0.770 40.066 40.800 0.060 0.000 0.962 98 D HN 0.580 nan 8.370 nan 0.000 0.502 99 H N -0.943 118.186 119.070 0.098 0.000 2.457 99 H HA -0.015 4.539 4.556 -0.004 0.000 0.294 99 H C 1.226 176.604 175.328 0.083 0.000 1.064 99 H CA 0.811 56.907 56.048 0.080 0.000 1.330 99 H CB -0.836 28.967 29.762 0.068 0.000 1.395 99 H HN 0.193 nan 8.280 nan 0.000 0.541 100 C N 0.800 119.907 119.300 -0.322 0.000 2.475 100 C HA -0.003 4.455 4.460 -0.004 0.000 0.279 100 C C 2.932 177.900 174.990 -0.036 0.000 1.322 100 C CA 0.236 59.182 59.018 -0.120 0.000 1.734 100 C CB -1.001 26.635 27.740 -0.174 0.000 2.005 100 C HN 0.450 nan 8.230 nan 0.000 0.495 101 L N 2.187 123.385 121.223 -0.042 0.000 1.989 101 L HA -0.020 4.318 4.340 -0.004 0.000 0.211 101 L C 2.420 179.323 176.870 0.056 0.000 1.071 101 L CA 2.585 57.432 54.840 0.011 0.000 0.749 101 L CB -1.358 40.721 42.059 0.034 0.000 0.890 101 L HN 0.332 nan 8.230 nan 0.000 0.431 102 G N -1.336 107.515 108.800 0.084 0.000 2.440 102 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.218 102 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.218 102 G C 1.325 176.360 174.900 0.225 0.000 1.154 102 G CA 1.036 46.219 45.100 0.139 0.000 0.767 102 G HN 0.506 nan 8.290 nan 0.000 0.552 103 D N -0.136 120.394 120.400 0.218 0.000 2.117 103 D HA -0.028 4.610 4.640 -0.004 0.000 0.197 103 D C 2.624 178.953 176.300 0.049 0.000 0.987 103 D CA 0.563 54.739 54.000 0.293 0.000 0.829 103 D CB -0.126 40.796 40.800 0.205 0.000 0.961 103 D HN 0.312 nan 8.370 nan 0.000 0.460 104 L N -0.175 121.061 121.223 0.020 0.000 2.056 104 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 104 L C 2.414 179.277 176.870 -0.011 0.000 1.078 104 L CA 0.623 55.442 54.840 -0.035 0.000 0.749 104 L CB -0.329 41.710 42.059 -0.033 0.000 0.901 104 L HN 0.176 nan 8.230 nan 0.000 0.433 105 L N -1.111 120.143 121.223 0.052 0.000 2.109 105 L HA -0.225 4.112 4.340 -0.004 0.000 0.207 105 L C 2.723 179.670 176.870 0.129 0.000 1.086 105 L CA 1.216 56.119 54.840 0.105 0.000 0.760 105 L CB -0.701 41.425 42.059 0.111 0.000 0.910 105 L HN 0.324 nan 8.230 nan 0.000 0.437 106 Y N 0.372 120.713 120.300 0.069 0.000 2.242 106 Y HA -0.114 4.434 4.550 -0.003 0.000 0.291 106 Y C 2.537 178.466 175.900 0.048 0.000 1.137 106 Y CA 0.800 58.930 58.100 0.049 0.000 1.181 106 Y CB -0.581 37.899 38.460 0.033 0.000 0.989 106 Y HN -0.100 nan 8.280 nan 0.000 0.527 107 R N -0.596 119.445 120.500 -0.765 0.000 2.120 107 R HA -0.175 4.163 4.340 -0.004 0.000 0.234 107 R C 2.110 178.303 176.300 -0.179 0.000 1.123 107 R CA 1.531 57.284 56.100 -0.579 0.000 0.975 107 R CB -0.732 29.265 30.300 -0.506 0.000 0.866 107 R HN 0.504 nan 8.270 nan 0.000 0.446 108 H N 1.138 120.108 119.070 -0.165 0.000 2.321 108 H HA -0.021 4.532 4.556 -0.004 0.000 0.300 108 H C 1.984 177.283 175.328 -0.049 0.000 1.087 108 H CA 1.579 57.578 56.048 -0.082 0.000 1.319 108 H CB 0.154 29.886 29.762 -0.051 0.000 1.379 108 H HN -0.101 nan 8.280 nan 0.000 0.501 109 R N 0.170 120.595 120.500 -0.125 0.000 2.120 109 R HA -0.048 4.289 4.340 -0.004 0.000 0.234 109 R C 2.290 178.527 176.300 -0.104 0.000 1.123 109 R CA 1.037 57.057 56.100 -0.133 0.000 0.975 109 R CB -0.586 29.714 30.300 0.001 0.000 0.866 109 R HN 0.426 nan 8.270 nan 0.000 0.446 110 L N -0.462 120.720 121.223 -0.068 0.000 2.599 110 L HA 0.133 4.470 4.340 -0.004 0.000 0.230 110 L C 1.179 178.007 176.870 -0.069 0.000 1.141 110 L CA 0.581 55.397 54.840 -0.040 0.000 0.877 110 L CB -0.108 41.953 42.059 0.003 0.000 1.009 110 L HN 0.375 nan 8.230 nan 0.000 0.447 111 G N 0.051 108.783 108.800 -0.112 0.000 2.157 111 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.248 111 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.248 111 G C 0.815 175.679 174.900 -0.060 0.000 0.979 111 G CA 0.600 45.644 45.100 -0.094 0.000 0.650 111 G HN 0.438 nan 8.290 nan 0.000 0.529 112 E N -0.572 119.589 120.200 -0.064 0.000 2.072 112 E HA 0.060 4.408 4.350 -0.004 0.000 0.191 112 E C 0.965 177.550 176.600 -0.026 0.000 0.985 112 E CA 0.519 56.889 56.400 -0.050 0.000 0.801 112 E CB -0.073 29.578 29.700 -0.082 0.000 0.750 112 E HN 0.556 nan 8.360 nan 0.000 0.452 113 L N 2.330 123.551 121.223 -0.004 0.000 2.297 113 L HA 0.268 4.606 4.340 -0.004 0.000 0.277 113 L C -0.224 176.713 176.870 0.111 0.000 1.040 113 L CA -0.815 54.052 54.840 0.045 0.000 0.867 113 L CB 1.079 43.166 42.059 0.046 0.000 1.244 113 L HN 0.000 nan 8.230 nan 0.000 0.433 117 V N 5.532 125.352 119.914 -0.156 0.000 2.370 117 V HA 0.045 4.162 4.120 -0.004 0.000 0.257 117 V C 1.442 177.499 176.094 -0.062 0.000 1.064 117 V CA 0.206 62.410 62.300 -0.160 0.000 0.975 117 V CB 0.422 32.097 31.823 -0.246 0.000 1.067 117 V HN 0.623 nan 8.190 nan 0.000 0.485 118 V N 1.970 121.860 119.914 -0.041 0.000 3.129 118 V HA 0.540 4.657 4.120 -0.004 0.000 0.259 118 V C 0.897 177.008 176.094 0.028 0.000 1.116 118 V CA 0.978 63.277 62.300 -0.003 0.000 1.127 118 V CB -0.436 31.386 31.823 -0.002 0.000 0.742 118 V HN 0.834 nan 8.190 nan 0.000 0.474 119 G N -0.519 108.290 108.800 0.015 0.000 2.667 119 G HA2 0.640 4.598 3.960 -0.004 0.000 0.294 119 G HA3 0.640 4.598 3.960 -0.004 0.000 0.294 119 G C -1.694 173.207 174.900 0.002 0.000 1.467 119 G CA -0.786 44.351 45.100 0.062 0.000 0.852 119 G HN 0.143 nan 8.290 nan 0.000 0.521 120 I N 0.753 121.303 120.570 -0.032 0.000 2.433 120 I HA 0.507 4.675 4.170 -0.004 0.000 0.292 120 I C -0.451 175.488 176.117 -0.296 0.000 1.001 120 I CA -0.800 60.419 61.300 -0.135 0.000 1.119 120 I CB 2.125 40.081 38.000 -0.072 0.000 1.289 120 I HN 0.231 nan 8.210 nan 0.000 0.438 121 I N 4.715 125.124 120.570 -0.269 0.000 2.406 121 I HA 0.392 4.559 4.170 -0.004 0.000 0.290 121 I C -0.218 175.743 176.117 -0.261 0.000 0.999 121 I CA -0.192 60.933 61.300 -0.291 0.000 1.124 121 I CB 1.958 39.820 38.000 -0.230 0.000 1.289 121 I HN 0.458 nan 8.210 nan 0.000 0.441 122 S N 3.747 119.307 115.700 -0.232 0.000 2.548 122 S HA 0.317 4.785 4.470 -0.004 0.000 0.286 122 S C 0.473 175.214 174.600 0.235 0.000 1.098 122 S CA -0.837 57.424 58.200 0.101 0.000 0.930 122 S CB 1.125 64.480 63.200 0.258 0.000 1.070 122 S HN 0.734 nan 8.310 nan 0.000 0.480 123 N N 2.535 121.405 118.700 0.283 0.000 2.398 123 N HA 0.010 4.748 4.740 -0.004 0.000 0.188 123 N C -0.190 175.321 175.510 0.002 0.000 1.122 123 N CA 0.299 53.419 53.050 0.115 0.000 0.866 123 N CB -0.242 38.248 38.487 0.005 0.000 0.970 123 N HN 0.580 nan 8.380 nan 0.000 0.462 124 H N 0.175 119.464 119.070 0.365 0.000 2.731 124 H HA 0.450 5.004 4.556 -0.004 0.000 0.368 124 H C -2.351 173.012 175.328 0.059 0.000 1.168 124 H CA -1.559 54.630 56.048 0.235 0.000 1.181 124 H CB 2.306 32.113 29.762 0.076 0.000 1.743 124 H HN 0.040 nan 8.280 nan 0.000 0.547 125 P HA 0.099 nan 4.420 nan 0.000 0.274 125 P C 0.910 178.071 177.300 -0.233 0.000 1.256 125 P CA -0.314 62.425 63.100 -0.602 0.000 0.795 125 P CB 1.608 32.848 31.700 -0.766 0.000 1.038 126 R N 0.835 121.063 120.500 -0.454 0.000 2.081 126 R HA -0.199 4.139 4.340 -0.004 0.000 0.235 126 R C 2.100 178.157 176.300 -0.405 0.000 1.131 126 R CA 1.830 57.442 56.100 -0.813 0.000 0.960 126 R CB -0.513 29.129 30.300 -1.096 0.000 0.856 126 R HN 0.501 nan 8.270 nan 0.000 0.436 127 E N -0.231 119.789 120.200 -0.300 0.000 2.187 127 E HA -0.232 4.116 4.350 -0.004 0.000 0.199 127 E C 1.439 177.947 176.600 -0.153 0.000 1.004 127 E CA 1.446 57.728 56.400 -0.197 0.000 0.813 127 E CB -0.128 29.471 29.700 -0.168 0.000 0.736 127 E HN 0.536 nan 8.360 nan 0.000 0.468 128 A N 0.356 123.088 122.820 -0.147 0.000 2.209 128 A HA 0.062 4.380 4.320 -0.004 0.000 0.212 128 A C 0.854 178.376 177.584 -0.103 0.000 1.158 128 A CA 0.083 52.050 52.037 -0.117 0.000 0.742 128 A CB -0.240 18.694 19.000 -0.111 0.000 0.790 128 A HN 0.170 nan 8.150 nan 0.000 0.472 129 L N 0.079 121.245 121.223 -0.095 0.000 2.426 129 L HA 0.118 4.455 4.340 -0.004 0.000 0.271 129 L C 1.251 178.090 176.870 -0.052 0.000 1.169 129 L CA -0.380 54.426 54.840 -0.056 0.000 0.836 129 L CB 1.196 43.226 42.059 -0.049 0.000 1.112 129 L HN 0.140 nan 8.230 nan 0.000 0.465 130 S N 0.994 116.679 115.700 -0.025 0.000 2.517 130 S HA 0.067 4.535 4.470 -0.004 0.000 0.214 130 S C 0.518 175.118 174.600 -0.000 0.000 0.991 130 S CA -0.294 57.896 58.200 -0.016 0.000 0.906 130 S CB 0.373 63.571 63.200 -0.005 0.000 0.789 130 S HN 0.332 nan 8.310 nan 0.000 0.513 131 V N 3.201 123.125 119.914 0.016 0.000 2.740 131 V HA 0.091 4.209 4.120 -0.004 0.000 0.303 131 V C 1.222 177.324 176.094 0.013 0.000 1.054 131 V CA 0.514 62.833 62.300 0.032 0.000 1.106 131 V CB 1.504 33.361 31.823 0.056 0.000 0.957 131 V HN 0.515 nan 8.190 nan 0.000 0.486 132 S N 3.959 119.670 115.700 0.019 0.000 2.539 132 S HA 0.264 4.732 4.470 -0.004 0.000 0.221 132 S C 0.756 175.369 174.600 0.021 0.000 0.987 132 S CA -0.141 58.062 58.200 0.006 0.000 0.929 132 S CB -0.063 63.139 63.200 0.002 0.000 0.832 132 S HN 0.565 nan 8.310 nan 0.000 0.492 133 L N 1.265 122.515 121.223 0.045 0.000 2.700 133 L HA 0.363 4.701 4.340 -0.004 0.000 0.234 133 L C 1.590 178.501 176.870 0.068 0.000 1.156 133 L CA -0.087 54.790 54.840 0.063 0.000 0.946 133 L CB 0.319 42.435 42.059 0.095 0.000 1.216 133 L HN 0.158 nan 8.230 nan 0.000 0.493 134 V N 0.283 120.230 119.914 0.055 0.000 2.358 134 V HA -0.111 4.007 4.120 -0.004 0.000 0.246 134 V C 1.997 178.126 176.094 0.058 0.000 1.047 134 V CA 1.680 64.023 62.300 0.072 0.000 1.035 134 V CB -0.940 30.934 31.823 0.085 0.000 0.658 134 V HN 0.713 nan 8.190 nan 0.000 0.452 135 G N 0.624 109.444 108.800 0.032 0.000 2.651 135 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.315 135 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.315 135 G C 0.453 175.367 174.900 0.025 0.000 1.258 135 G CA 0.588 45.703 45.100 0.026 0.000 1.002 135 G HN 0.423 nan 8.290 nan 0.000 0.551 136 D N 1.064 121.483 120.400 0.031 0.000 2.340 136 D HA 0.160 4.798 4.640 -0.004 0.000 0.220 136 D C 1.343 177.663 176.300 0.033 0.000 1.039 136 D CA 0.097 54.113 54.000 0.027 0.000 0.866 136 D CB -0.020 40.795 40.800 0.024 0.000 0.913 136 D HN 0.472 nan 8.370 nan 0.000 0.523 137 I N 2.634 123.232 120.570 0.045 0.000 2.741 137 I HA -0.035 4.133 4.170 -0.004 0.000 0.288 137 I C -1.953 174.183 176.117 0.033 0.000 1.192 137 I CA -1.242 60.082 61.300 0.041 0.000 1.426 137 I CB 0.051 38.078 38.000 0.046 0.000 1.367 137 I HN -0.334 nan 8.210 nan 0.000 0.563 138 P HA -0.032 nan 4.420 nan 0.000 0.263 138 P C -0.847 176.348 177.300 -0.176 0.000 1.195 138 P CA 0.253 63.294 63.100 -0.098 0.000 0.762 138 P CB 0.186 31.836 31.700 -0.084 0.000 0.799 139 F N 4.264 124.018 119.950 -0.327 0.000 2.444 139 F HA 0.350 4.875 4.527 -0.004 0.000 0.342 139 F C -0.000 175.601 175.800 -0.331 0.000 1.121 139 F CA -0.427 57.433 58.000 -0.233 0.000 0.997 139 F CB 0.929 39.873 39.000 -0.093 0.000 1.130 139 F HN 0.329 nan 8.300 nan 0.000 0.454 140 H N 6.559 125.386 119.070 -0.405 0.000 2.685 140 H HA 0.105 4.659 4.556 -0.004 0.000 0.307 140 H C -1.356 173.871 175.328 -0.168 0.000 1.017 140 H CA -0.507 55.441 56.048 -0.166 0.000 1.237 140 H CB 0.997 30.657 29.762 -0.170 0.000 1.409 140 H HN 0.602 nan 8.280 nan 0.000 0.488 141 Y N 4.915 125.279 120.300 0.107 0.000 2.452 141 Y HA 0.233 4.780 4.550 -0.004 0.000 0.348 141 Y C -0.735 175.212 175.900 0.078 0.000 0.985 141 Y CA -0.902 57.294 58.100 0.161 0.000 1.214 141 Y CB 0.148 38.780 38.460 0.287 0.000 1.136 141 Y HN 0.495 nan 8.280 nan 0.000 0.523 142 L N 10.305 131.421 121.223 -0.178 0.000 2.495 142 L HA 0.336 4.674 4.340 -0.004 0.000 0.248 142 L C -2.323 174.369 176.870 -0.296 0.000 1.229 142 L CA -2.023 52.655 54.840 -0.271 0.000 0.942 142 L CB 0.991 42.974 42.059 -0.126 0.000 1.242 142 L HN 0.510 nan 8.230 nan 0.000 0.484 143 P HA -0.008 nan 4.420 nan 0.000 0.266 143 P C -0.561 176.641 177.300 -0.163 0.000 1.193 143 P CA 0.297 63.212 63.100 -0.309 0.000 0.770 143 P CB 2.322 33.812 31.700 -0.349 0.000 0.836 144 V N 2.030 121.885 119.914 -0.098 0.000 3.048 144 V HA 0.622 4.740 4.120 -0.004 0.000 0.303 144 V C -0.624 175.442 176.094 -0.046 0.000 1.214 144 V CA -0.178 62.085 62.300 -0.062 0.000 0.984 144 V CB 2.484 34.288 31.823 -0.031 0.000 1.054 144 V HN 0.918 nan 8.190 nan 0.000 0.430 145 T N 2.824 117.359 114.554 -0.032 0.000 2.916 145 T HA 0.635 4.983 4.350 -0.004 0.000 0.292 145 T C -2.380 172.311 174.700 -0.013 0.000 1.064 145 T CA -1.725 60.364 62.100 -0.019 0.000 1.011 145 T CB 1.865 70.725 68.868 -0.014 0.000 1.152 145 T HN 0.398 nan 8.240 nan 0.000 0.510 146 P HA -0.062 nan 4.420 nan 0.000 0.217 146 P C 1.621 178.917 177.300 -0.006 0.000 1.148 146 P CA 1.596 64.694 63.100 -0.003 0.000 0.828 146 P CB -0.284 31.417 31.700 0.001 0.000 0.783 147 A N -0.485 122.331 122.820 -0.008 0.000 1.902 147 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 147 A C 2.034 179.610 177.584 -0.014 0.000 1.181 147 A CA 2.458 54.490 52.037 -0.009 0.000 0.623 147 A CB -1.751 17.244 19.000 -0.009 0.000 0.818 147 A HN 0.359 nan 8.150 nan 0.000 0.443 148 T N -3.266 111.277 114.554 -0.019 0.000 3.145 148 T HA 0.228 4.576 4.350 -0.004 0.000 0.255 148 T C 1.311 175.994 174.700 -0.028 0.000 1.039 148 T CA 0.573 62.657 62.100 -0.027 0.000 0.928 148 T CB 0.204 69.052 68.868 -0.035 0.000 1.029 148 T HN 0.473 nan 8.240 nan 0.000 0.554 149 K N 1.543 121.932 120.400 -0.018 0.000 2.044 149 K HA -0.108 4.210 4.320 -0.004 0.000 0.210 149 K C 2.480 179.068 176.600 -0.021 0.000 1.049 149 K CA 1.576 57.856 56.287 -0.012 0.000 0.927 149 K CB -0.640 31.860 32.500 -0.001 0.000 0.713 149 K HN 0.428 nan 8.250 nan 0.000 0.443 150 A N 0.783 123.589 122.820 -0.024 0.000 1.902 150 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 150 A C 2.305 179.859 177.584 -0.050 0.000 1.181 150 A CA 1.902 53.918 52.037 -0.035 0.000 0.623 150 A CB -0.792 18.191 19.000 -0.029 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 A N -1.108 121.683 122.820 -0.047 0.000 1.877 151 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 151 A C 2.221 179.762 177.584 -0.071 0.000 1.186 151 A CA 1.729 53.731 52.037 -0.058 0.000 0.620 151 A CB -0.573 18.396 19.000 -0.051 0.000 0.822 151 A HN 0.557 nan 8.150 nan 0.000 0.443 152 Q N -0.202 119.561 119.800 -0.063 0.000 2.124 152 Q HA -0.199 4.139 4.340 -0.004 0.000 0.202 152 Q C 1.831 177.784 176.000 -0.078 0.000 0.977 152 Q CA 1.787 57.548 55.803 -0.069 0.000 0.850 152 Q CB -0.175 28.534 28.738 -0.049 0.000 0.901 152 Q HN 0.792 nan 8.270 nan 0.000 0.429 153 E N -0.269 119.889 120.200 -0.069 0.000 2.106 153 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 153 E C 2.036 178.535 176.600 -0.169 0.000 0.984 153 E CA 0.985 57.328 56.400 -0.095 0.000 0.806 153 E CB -0.075 29.585 29.700 -0.066 0.000 0.750 153 E HN 0.200 nan 8.360 nan 0.000 0.458 154 S N 0.691 116.300 115.700 -0.151 0.000 2.370 154 S HA -0.245 4.223 4.470 -0.004 0.000 0.226 154 S C 1.964 176.454 174.600 -0.182 0.000 1.033 154 S CA 1.461 59.556 58.200 -0.176 0.000 1.011 154 S CB -0.056 63.071 63.200 -0.123 0.000 0.852 154 S HN 0.243 nan 8.310 nan 0.000 0.457 155 Q N 0.010 119.721 119.800 -0.149 0.000 2.124 155 Q HA -0.045 4.292 4.340 -0.004 0.000 0.202 155 Q C 2.205 178.095 176.000 -0.182 0.000 0.977 155 Q CA 1.636 57.350 55.803 -0.149 0.000 0.850 155 Q CB -0.294 28.367 28.738 -0.128 0.000 0.901 155 Q HN 0.592 nan 8.270 nan 0.000 0.429 156 I N 0.929 121.389 120.570 -0.184 0.000 2.163 156 I HA -0.308 3.860 4.170 -0.004 0.000 0.243 156 I C 2.196 178.195 176.117 -0.197 0.000 1.085 156 I CA 1.305 62.492 61.300 -0.188 0.000 1.347 156 I CB -0.246 37.653 38.000 -0.168 0.000 1.044 156 I HN 0.122 nan 8.210 nan 0.000 0.408 157 K N 0.417 120.617 120.400 -0.334 0.000 2.097 157 K HA -0.160 4.158 4.320 -0.004 0.000 0.206 157 K C 1.861 178.328 176.600 -0.222 0.000 1.049 157 K CA 1.332 57.273 56.287 -0.577 0.000 0.933 157 K CB -0.276 31.631 32.500 -0.988 0.000 0.717 157 K HN 0.295 nan 8.250 nan 0.000 0.442 158 N N 1.105 119.693 118.700 -0.186 0.000 2.171 158 N HA -0.044 4.694 4.740 -0.004 0.000 0.184 158 N C 1.851 177.301 175.510 -0.099 0.000 1.021 158 N CA 0.894 53.875 53.050 -0.115 0.000 0.854 158 N CB -0.153 38.263 38.487 -0.118 0.000 0.994 158 N HN 0.128 nan 8.380 nan 0.000 0.426 159 I N 0.188 120.662 120.570 -0.160 0.000 2.179 159 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 159 I C 1.984 178.036 176.117 -0.107 0.000 1.088 159 I CA 0.768 61.938 61.300 -0.215 0.000 1.357 159 I CB -0.282 37.469 38.000 -0.416 0.000 1.051 159 I HN -0.083 nan 8.210 nan 0.000 0.409 160 V N 0.510 120.401 119.914 -0.038 0.000 2.343 160 V HA -0.281 3.837 4.120 -0.004 0.000 0.247 160 V C 2.447 178.587 176.094 0.076 0.000 1.051 160 V CA 2.522 64.851 62.300 0.049 0.000 1.036 160 V CB -0.942 31.000 31.823 0.197 0.000 0.654 160 V HN 0.491 nan 8.190 nan 0.000 0.451 161 T N -1.284 113.340 114.554 0.117 0.000 2.896 161 T HA -0.188 4.160 4.350 -0.004 0.000 0.263 161 T C 1.946 176.666 174.700 0.034 0.000 1.050 161 T CA 1.513 63.674 62.100 0.101 0.000 1.140 161 T CB -0.164 68.787 68.868 0.139 0.000 0.877 161 T HN 0.533 nan 8.240 nan 0.000 0.457 162 Q N 2.069 121.873 119.800 0.007 0.000 2.079 162 Q HA -0.114 4.224 4.340 -0.004 0.000 0.200 162 Q C 2.534 178.533 176.000 -0.002 0.000 0.974 162 Q CA 2.048 57.848 55.803 -0.005 0.000 0.840 162 Q CB -0.946 27.779 28.738 -0.022 0.000 0.898 162 Q HN 0.824 nan 8.270 nan 0.000 0.430 163 S N -0.418 115.278 115.700 -0.008 0.000 2.555 163 S HA -0.046 4.422 4.470 -0.004 0.000 0.230 163 S C 0.809 175.406 174.600 -0.004 0.000 0.978 163 S CA 0.794 58.993 58.200 -0.002 0.000 0.934 163 S CB -0.455 62.742 63.200 -0.006 0.000 0.766 163 S HN 0.747 nan 8.310 nan 0.000 0.533 164 Q N -0.086 119.712 119.800 -0.004 0.000 2.475 164 Q HA -0.183 4.155 4.340 -0.004 0.000 0.280 164 Q C 0.242 176.229 176.000 -0.021 0.000 1.234 164 Q CA 0.352 56.150 55.803 -0.009 0.000 0.873 164 Q CB -2.631 26.103 28.738 -0.007 0.000 1.256 164 Q HN 0.860 nan 8.270 nan 0.000 0.475 165 A N 0.709 123.513 122.820 -0.027 0.000 2.567 165 A HA -0.035 4.283 4.320 -0.004 0.000 0.240 165 A C 0.969 178.525 177.584 -0.047 0.000 1.053 165 A CA 0.637 52.648 52.037 -0.043 0.000 0.755 165 A CB 0.246 19.212 19.000 -0.056 0.000 0.978 165 A HN 0.309 nan 8.150 nan 0.000 0.507 166 D N 0.497 120.877 120.400 -0.034 0.000 2.271 166 D HA 0.092 4.729 4.640 -0.004 0.000 0.206 166 D C -0.009 176.280 176.300 -0.018 0.000 0.967 166 D CA 0.926 54.925 54.000 -0.001 0.000 0.867 166 D CB 0.234 41.059 40.800 0.041 0.000 0.960 166 D HN 0.394 nan 8.370 nan 0.000 0.509 167 L N 0.701 121.856 121.223 -0.113 0.000 2.464 167 L HA 0.387 4.725 4.340 -0.004 0.000 0.266 167 L C -1.751 174.988 176.870 -0.218 0.000 0.965 167 L CA -0.673 53.993 54.840 -0.290 0.000 0.833 167 L CB 2.145 43.888 42.059 -0.527 0.000 1.296 167 L HN -0.297 nan 8.230 nan 0.000 0.405 168 I N 5.364 125.805 120.570 -0.216 0.000 2.378 168 I HA 0.529 4.697 4.170 -0.004 0.000 0.291 168 I C -0.595 175.415 176.117 -0.179 0.000 0.992 168 I CA -0.516 60.686 61.300 -0.163 0.000 1.154 168 I CB 1.861 39.791 38.000 -0.116 0.000 1.315 168 I HN 0.242 nan 8.210 nan 0.000 0.448 169 V N 7.122 126.939 119.914 -0.161 0.000 2.384 169 V HA 0.372 4.490 4.120 -0.004 0.000 0.287 169 V C 0.039 176.069 176.094 -0.106 0.000 1.020 169 V CA -0.679 61.533 62.300 -0.148 0.000 0.850 169 V CB 1.533 33.270 31.823 -0.143 0.000 0.987 169 V HN 0.447 nan 8.190 nan 0.000 0.436 170 L N 4.772 125.947 121.223 -0.080 0.000 2.302 170 L HA 0.514 4.852 4.340 -0.004 0.000 0.285 170 L C 0.854 177.726 176.870 0.003 0.000 1.090 170 L CA -0.268 54.566 54.840 -0.009 0.000 0.866 170 L CB 0.749 42.835 42.059 0.046 0.000 1.244 170 L HN 0.720 nan 8.230 nan 0.000 0.435 171 A N 4.687 127.509 122.820 0.003 0.000 3.056 171 A HA 0.327 4.645 4.320 -0.004 0.000 0.274 171 A C 0.736 178.316 177.584 -0.006 0.000 1.661 171 A CA -0.404 51.619 52.037 -0.024 0.000 1.363 171 A CB -0.385 18.591 19.000 -0.040 0.000 1.139 171 A HN 0.712 nan 8.150 nan 0.000 0.598 172 R N -1.039 119.466 120.500 0.007 0.000 3.531 172 R HA -0.203 4.135 4.340 -0.004 0.000 0.280 172 R C -0.298 176.082 176.300 0.132 0.000 1.130 172 R CA 0.699 56.807 56.100 0.014 0.000 0.757 172 R CB -2.826 27.436 30.300 -0.064 0.000 1.218 172 R HN 0.766 nan 8.270 nan 0.000 0.454 176 I N 1.941 122.520 120.570 0.015 0.000 2.710 176 I HA 0.021 4.189 4.170 -0.004 0.000 0.286 176 I C 0.370 176.542 176.117 0.091 0.000 1.181 176 I CA 0.388 61.725 61.300 0.062 0.000 1.430 176 I CB -0.055 37.973 38.000 0.047 0.000 1.367 176 I HN 0.376 nan 8.210 nan 0.000 0.577 177 L N 5.890 127.182 121.223 0.114 0.000 2.292 177 L HA 0.342 4.680 4.340 -0.004 0.000 0.284 177 L C 0.823 177.743 176.870 0.084 0.000 1.065 177 L CA -0.631 54.281 54.840 0.120 0.000 0.806 177 L CB 0.882 43.023 42.059 0.137 0.000 1.175 177 L HN 0.771 nan 8.230 nan 0.000 0.431 178 S N 0.606 116.347 115.700 0.068 0.000 2.580 178 S HA -0.009 4.459 4.470 -0.004 0.000 0.266 178 S C 0.704 175.339 174.600 0.058 0.000 1.354 178 S CA -0.484 57.746 58.200 0.050 0.000 1.008 178 S CB 0.748 63.967 63.200 0.033 0.000 0.898 178 S HN 0.633 nan 8.310 nan 0.000 0.555 179 D N 0.689 121.119 120.400 0.049 0.000 2.178 179 D HA -0.095 4.543 4.640 -0.004 0.000 0.201 179 D C 1.453 177.790 176.300 0.061 0.000 0.980 179 D CA 1.662 55.694 54.000 0.053 0.000 0.842 179 D CB -0.541 40.283 40.800 0.040 0.000 0.948 179 D HN 0.867 nan 8.370 nan 0.000 0.472 180 D N -0.176 120.254 120.400 0.051 0.000 2.117 180 D HA -0.141 4.497 4.640 -0.004 0.000 0.198 180 D C 1.925 178.278 176.300 0.090 0.000 0.982 180 D CA 0.474 54.507 54.000 0.055 0.000 0.828 180 D CB -0.020 40.794 40.800 0.023 0.000 0.967 180 D HN -0.000 nan 8.370 nan 0.000 0.464 181 L N 0.044 121.315 121.223 0.079 0.000 2.156 181 L HA 0.043 4.381 4.340 -0.004 0.000 0.208 181 L C 2.088 179.073 176.870 0.192 0.000 1.095 181 L CA 1.387 56.301 54.840 0.122 0.000 0.770 181 L CB -0.661 41.442 42.059 0.073 0.000 0.914 181 L HN -0.035 nan 8.230 nan 0.000 0.439 182 S N -0.143 115.639 115.700 0.136 0.000 2.368 182 S HA -0.095 4.372 4.470 -0.004 0.000 0.224 182 S C 2.116 176.786 174.600 0.117 0.000 1.029 182 S CA 1.037 59.311 58.200 0.122 0.000 0.988 182 S CB -0.526 62.734 63.200 0.100 0.000 0.838 182 S HN 0.633 nan 8.310 nan 0.000 0.462 183 A N 1.039 123.929 122.820 0.116 0.000 1.933 183 A HA -0.080 4.238 4.320 -0.004 0.000 0.218 183 A C 1.909 179.565 177.584 0.121 0.000 1.175 183 A CA 1.454 53.551 52.037 0.101 0.000 0.628 183 A CB -0.843 18.212 19.000 0.091 0.000 0.814 183 A HN 0.518 nan 8.150 nan 0.000 0.444 184 F N 0.365 120.324 119.950 0.014 0.000 2.134 184 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 184 F C 1.736 177.539 175.800 0.006 0.000 1.097 184 F CA 1.658 59.661 58.000 0.005 0.000 1.264 184 F CB -0.158 38.838 39.000 -0.005 0.000 1.001 184 F HN 0.120 nan 8.300 nan 0.000 0.479 185 L N -0.561 120.655 121.223 -0.011 0.000 2.341 185 L HA -0.004 4.334 4.340 -0.004 0.000 0.214 185 L C 1.416 178.240 176.870 -0.077 0.000 1.115 185 L CA 0.146 54.922 54.840 -0.106 0.000 0.820 185 L CB -0.707 41.384 42.059 0.053 0.000 0.944 185 L HN -0.016 nan 8.230 nan 0.000 0.452 186 S N -0.216 115.472 115.700 -0.021 0.000 2.573 186 S HA 0.178 4.646 4.470 -0.004 0.000 0.297 186 S C 1.246 175.829 174.600 -0.029 0.000 1.280 186 S CA 0.922 59.125 58.200 0.005 0.000 1.061 186 S CB 0.389 63.601 63.200 0.019 0.000 0.812 186 S HN 0.639 nan 8.310 nan 0.000 0.500 187 G N 3.965 112.756 108.800 -0.016 0.000 2.299 187 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.237 187 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.237 187 G C 0.448 175.359 174.900 0.017 0.000 1.027 187 G CA 0.365 45.441 45.100 -0.039 0.000 0.619 187 G HN 0.960 nan 8.290 nan 0.000 0.513 188 R N -0.465 120.048 120.500 0.023 0.000 2.637 188 R HA 0.556 4.894 4.340 -0.004 0.000 0.446 188 R C -0.428 175.827 176.300 -0.074 0.000 1.024 188 R CA 0.389 56.503 56.100 0.023 0.000 1.080 188 R CB -0.156 30.125 30.300 -0.032 0.000 1.421 188 R HN 0.762 nan 8.270 nan 0.000 0.593 189 C N 1.603 120.925 119.300 0.037 0.000 2.551 189 C HA 0.628 5.086 4.460 -0.004 0.000 0.332 189 C C -0.815 174.174 174.990 -0.000 0.000 1.139 189 C CA -0.609 58.388 59.018 -0.034 0.000 1.328 189 C CB 0.848 28.577 27.740 -0.018 0.000 1.903 189 C HN 0.590 nan 8.230 nan 0.000 0.459 190 I N 5.428 125.898 120.570 -0.167 0.000 2.378 190 I HA 0.358 4.526 4.170 -0.004 0.000 0.291 190 I C -0.230 175.739 176.117 -0.246 0.000 0.992 190 I CA -0.098 61.038 61.300 -0.274 0.000 1.154 190 I CB 1.496 39.290 38.000 -0.343 0.000 1.315 190 I HN 0.679 nan 8.210 nan 0.000 0.448 191 N N 5.425 123.908 118.700 -0.361 0.000 2.456 191 N HA 0.488 5.226 4.740 -0.004 0.000 0.296 191 N C -1.149 174.221 175.510 -0.234 0.000 1.102 191 N CA -0.490 52.382 53.050 -0.297 0.000 0.924 191 N CB 1.590 39.841 38.487 -0.393 0.000 1.186 191 N HN 0.477 nan 8.380 nan 0.000 0.492 192 I N 2.238 122.775 120.570 -0.055 0.000 2.330 192 I HA 0.265 4.432 4.170 -0.004 0.000 0.289 192 I C -0.965 175.259 176.117 0.178 0.000 1.001 192 I CA -0.500 60.827 61.300 0.045 0.000 1.193 192 I CB 0.178 38.192 38.000 0.024 0.000 1.345 192 I HN 0.640 nan 8.210 nan 0.000 0.461 193 H N 6.530 125.716 119.070 0.192 0.000 2.467 193 H HA 0.422 4.976 4.556 -0.004 0.000 0.326 193 H C -0.043 175.431 175.328 0.244 0.000 1.094 193 H CA -0.480 55.729 56.048 0.269 0.000 1.253 193 H CB 0.718 30.638 29.762 0.265 0.000 1.439 193 H HN 0.571 nan 8.280 nan 0.000 0.479 194 H N 2.977 121.707 119.070 -0.568 0.000 2.820 194 H HA 0.284 4.837 4.556 -0.004 0.000 0.291 194 H C -0.713 174.269 175.328 -0.576 0.000 1.412 194 H CA -0.067 55.712 56.048 -0.449 0.000 1.176 194 H CB -1.035 28.497 29.762 -0.384 0.000 1.467 194 H HN 0.414 nan 8.280 nan 0.000 0.517 195 S N -0.149 115.417 115.700 -0.224 0.000 2.625 195 S HA 0.314 4.782 4.470 -0.004 0.000 0.271 195 S C -1.031 173.746 174.600 0.294 0.000 1.161 195 S CA -1.080 57.155 58.200 0.058 0.000 0.820 195 S CB 1.302 64.605 63.200 0.173 0.000 1.137 195 S HN 0.126 nan 8.310 nan 0.000 0.470 196 F N 2.835 122.862 119.950 0.129 0.000 2.566 196 F HA 0.445 4.970 4.527 -0.004 0.000 0.349 196 F C -0.129 175.698 175.800 0.045 0.000 1.245 196 F CA -1.889 56.161 58.000 0.083 0.000 1.169 196 F CB -1.216 37.826 39.000 0.070 0.000 1.470 196 F HN 0.501 nan 8.300 nan 0.000 0.634 197 L N 7.815 129.129 121.223 0.153 0.000 2.467 197 L HA 0.138 4.475 4.340 -0.004 0.000 0.270 197 L C -1.024 175.707 176.870 -0.230 0.000 1.205 197 L CA -1.226 53.582 54.840 -0.053 0.000 0.828 197 L CB 0.527 42.554 42.059 -0.053 0.000 1.101 197 L HN 0.355 nan 8.230 nan 0.000 0.479 198 P HA 0.023 nan 4.420 nan 0.000 0.249 198 P C 0.580 177.733 177.300 -0.245 0.000 1.229 198 P CA 0.132 63.103 63.100 -0.216 0.000 0.788 198 P CB 0.226 31.808 31.700 -0.197 0.000 1.072 199 G N 0.474 109.069 108.800 -0.342 0.000 2.491 199 G HA2 0.148 4.106 3.960 -0.004 0.000 0.238 199 G HA3 0.148 4.106 3.960 -0.004 0.000 0.238 199 G C -0.284 174.437 174.900 -0.298 0.000 1.277 199 G CA -0.218 44.571 45.100 -0.518 0.000 0.851 199 G HN 0.028 nan 8.290 nan 0.000 0.573 200 F N -1.300 118.636 119.950 -0.022 0.000 3.039 200 F HA -0.185 4.339 4.527 -0.004 0.000 0.287 200 F C 1.234 177.066 175.800 0.054 0.000 0.956 200 F CA 0.392 58.392 58.000 -0.000 0.000 0.971 200 F CB -2.093 36.896 39.000 -0.017 0.000 0.943 200 F HN 0.476 nan 8.300 nan 0.000 0.766 201 K N 0.473 120.927 120.400 0.090 0.000 2.380 201 K HA 0.451 4.769 4.320 -0.004 0.000 0.267 201 K C 1.256 177.895 176.600 0.065 0.000 0.990 201 K CA 0.425 56.697 56.287 -0.024 0.000 0.946 201 K CB 0.303 32.736 32.500 -0.111 0.000 0.937 201 K HN 0.570 nan 8.250 nan 0.000 0.491 202 G N 0.630 109.463 108.800 0.056 0.000 2.498 202 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.245 202 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.245 202 G C -0.571 174.398 174.900 0.115 0.000 1.204 202 G CA -0.378 44.776 45.100 0.090 0.000 0.933 202 G HN 0.857 nan 8.290 nan 0.000 0.574 203 A N 0.144 123.004 122.820 0.067 0.000 2.388 203 A HA 0.633 4.951 4.320 -0.004 0.000 0.257 203 A C 1.033 178.623 177.584 0.010 0.000 1.095 203 A CA 1.111 53.176 52.037 0.047 0.000 0.791 203 A CB -0.174 18.850 19.000 0.040 0.000 1.029 203 A HN 1.690 nan 8.150 nan 0.000 0.489 204 K N 1.134 121.534 120.400 -0.001 0.000 3.451 204 K HA -0.136 4.182 4.320 -0.004 0.000 0.273 204 K C -2.004 174.544 176.600 -0.087 0.000 0.944 204 K CA 0.636 56.926 56.287 0.006 0.000 0.734 204 K CB -1.086 31.426 32.500 0.020 0.000 1.437 204 K HN 0.653 nan 8.250 nan 0.000 0.454 205 P HA -0.179 nan 4.420 nan 0.000 0.222 205 P C 0.788 177.806 177.300 -0.470 0.000 1.147 205 P CA 1.278 64.125 63.100 -0.422 0.000 0.790 205 P CB 0.037 31.305 31.700 -0.719 0.000 0.780 206 Y N -0.626 119.546 120.300 -0.214 0.000 2.314 206 Y HA -0.061 4.487 4.550 -0.004 0.000 0.294 206 Y C 2.693 178.447 175.900 -0.243 0.000 1.119 206 Y CA 0.983 58.948 58.100 -0.224 0.000 1.179 206 Y CB -1.524 36.831 38.460 -0.176 0.000 1.025 206 Y HN 0.096 nan 8.280 nan 0.000 0.541 207 H N -0.536 118.527 119.070 -0.011 0.000 2.387 207 H HA -0.136 4.418 4.556 -0.004 0.000 0.299 207 H C 2.019 177.306 175.328 -0.070 0.000 1.090 207 H CA 1.858 57.894 56.048 -0.019 0.000 1.332 207 H CB -0.023 29.730 29.762 -0.015 0.000 1.386 207 H HN 0.381 nan 8.280 nan 0.000 0.516 208 Q N -0.145 119.592 119.800 -0.105 0.000 2.046 208 Q HA -0.091 4.247 4.340 -0.004 0.000 0.200 208 Q C 2.664 178.288 176.000 -0.626 0.000 0.975 208 Q CA 1.032 56.682 55.803 -0.256 0.000 0.836 208 Q CB -0.116 28.497 28.738 -0.208 0.000 0.896 208 Q HN 0.510 nan 8.270 nan 0.000 0.428 209 A N 0.867 123.066 122.820 -1.036 0.000 1.883 209 A HA -0.290 4.028 4.320 -0.004 0.000 0.217 209 A C 1.834 179.274 177.584 -0.240 0.000 1.186 209 A CA 2.101 53.623 52.037 -0.857 0.000 0.624 209 A CB -0.978 17.740 19.000 -0.469 0.000 0.822 209 A HN 0.540 nan 8.150 nan 0.000 0.444 210 H N -0.383 118.565 119.070 -0.204 0.000 2.321 210 H HA -0.096 4.457 4.556 -0.004 0.000 0.300 210 H C 2.102 177.401 175.328 -0.048 0.000 1.087 210 H CA 2.446 58.433 56.048 -0.101 0.000 1.319 210 H CB -0.371 29.317 29.762 -0.124 0.000 1.379 210 H HN 0.379 nan 8.280 nan 0.000 0.501 211 T N 0.102 114.638 114.554 -0.030 0.000 2.746 211 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 211 T C 2.016 176.695 174.700 -0.034 0.000 1.039 211 T CA 1.610 63.696 62.100 -0.023 0.000 1.142 211 T CB -0.246 68.660 68.868 0.064 0.000 0.866 211 T HN 0.187 nan 8.240 nan 0.000 0.444 212 R N 1.107 121.617 120.500 0.016 0.000 2.189 212 R HA 0.103 4.441 4.340 -0.004 0.000 0.218 212 R C 1.477 177.813 176.300 0.059 0.000 1.074 212 R CA 0.938 57.101 56.100 0.106 0.000 0.991 212 R CB -0.835 29.659 30.300 0.324 0.000 0.883 212 R HN 0.472 nan 8.270 nan 0.000 0.457 213 G N 0.323 109.117 108.800 -0.011 0.000 2.198 213 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.257 213 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.257 213 G C 0.148 175.081 174.900 0.055 0.000 1.042 213 G CA 0.279 45.367 45.100 -0.020 0.000 0.791 213 G HN 0.542 nan 8.290 nan 0.000 0.502 214 V N -2.824 117.158 119.914 0.113 0.000 2.999 214 V HA 0.509 4.627 4.120 -0.004 0.000 0.307 214 V C 1.193 177.355 176.094 0.114 0.000 1.084 214 V CA 0.340 62.732 62.300 0.153 0.000 1.155 214 V CB 1.054 33.036 31.823 0.265 0.000 0.975 214 V HN 0.164 nan 8.190 nan 0.000 0.490 215 K N 2.228 122.699 120.400 0.118 0.000 2.373 215 K HA 0.477 4.795 4.320 -0.004 0.000 0.202 215 K C -0.677 175.988 176.600 0.109 0.000 1.025 215 K CA 0.117 56.473 56.287 0.115 0.000 1.115 215 K CB 0.197 32.774 32.500 0.128 0.000 0.858 215 K HN 0.656 nan 8.250 nan 0.000 0.525 216 L N 1.008 122.285 121.223 0.089 0.000 2.455 216 L HA 0.503 4.841 4.340 -0.004 0.000 0.264 216 L C -0.363 176.567 176.870 0.100 0.000 0.968 216 L CA -0.854 53.997 54.840 0.019 0.000 0.827 216 L CB 2.036 44.034 42.059 -0.101 0.000 1.317 216 L HN -0.030 nan 8.230 nan 0.000 0.407 217 I N -1.075 119.538 120.570 0.071 0.000 2.707 217 I HA 1.062 5.230 4.170 -0.004 0.000 0.309 217 I C 0.217 176.372 176.117 0.064 0.000 1.001 217 I CA -0.417 60.972 61.300 0.147 0.000 1.129 217 I CB 1.984 40.103 38.000 0.198 0.000 1.308 217 I HN 0.550 nan 8.210 nan 0.000 0.466 218 G N 1.918 110.793 108.800 0.124 0.000 2.727 218 G HA2 0.813 4.771 3.960 -0.004 0.000 0.289 218 G HA3 0.813 4.771 3.960 -0.004 0.000 0.289 218 G C -1.996 172.977 174.900 0.121 0.000 1.418 218 G CA -0.633 44.478 45.100 0.018 0.000 0.818 218 G HN 1.021 nan 8.290 nan 0.000 0.486 219 A N -0.621 122.252 122.820 0.089 0.000 2.435 219 A HA 0.878 5.196 4.320 -0.004 0.000 0.304 219 A C -0.619 177.052 177.584 0.144 0.000 1.064 219 A CA -0.578 51.538 52.037 0.131 0.000 0.727 219 A CB 1.926 21.001 19.000 0.125 0.000 1.284 219 A HN 0.848 nan 8.150 nan 0.000 0.415 220 T N 1.657 116.332 114.554 0.200 0.000 2.847 220 T HA 0.617 4.965 4.350 -0.004 0.000 0.291 220 T C -0.132 174.696 174.700 0.213 0.000 0.998 220 T CA 0.057 62.286 62.100 0.215 0.000 0.967 220 T CB 1.349 70.377 68.868 0.266 0.000 0.954 220 T HN 1.227 nan 8.240 nan 0.000 0.441 221 A N 3.819 126.706 122.820 0.112 0.000 2.320 221 A HA 0.718 5.036 4.320 -0.004 0.000 0.287 221 A C -0.213 177.389 177.584 0.030 0.000 1.181 221 A CA -0.378 51.667 52.037 0.013 0.000 0.831 221 A CB -0.218 18.746 19.000 -0.060 0.000 1.102 221 A HN 1.076 nan 8.150 nan 0.000 0.513 222 H N -0.531 118.486 119.070 -0.088 0.000 3.012 222 H HA 0.686 5.240 4.556 -0.004 0.000 0.367 222 H C -1.381 173.863 175.328 -0.139 0.000 1.211 222 H CA -1.153 54.834 56.048 -0.100 0.000 1.139 222 H CB 0.324 30.089 29.762 0.005 0.000 1.838 222 H HN 0.334 nan 8.280 nan 0.000 0.550 223 F N 1.265 121.292 119.950 0.128 0.000 2.518 223 F HA 0.284 4.808 4.527 -0.004 0.000 0.359 223 F C 0.382 176.269 175.800 0.145 0.000 1.118 223 F CA -0.255 57.791 58.000 0.076 0.000 1.287 223 F CB 0.780 39.844 39.000 0.106 0.000 1.132 223 F HN 0.349 nan 8.300 nan 0.000 0.587 224 V N 2.451 122.519 119.914 0.257 0.000 2.546 224 V HA 0.479 4.596 4.120 -0.004 0.000 0.284 224 V C 0.158 176.364 176.094 0.187 0.000 1.050 224 V CA -0.301 62.123 62.300 0.207 0.000 0.981 224 V CB 1.315 33.207 31.823 0.114 0.000 0.990 224 V HN 0.939 nan 8.190 nan 0.000 0.474 225 T N 1.361 116.013 114.554 0.163 0.000 2.865 225 T HA 0.659 5.007 4.350 -0.004 0.000 0.294 225 T C 0.799 175.552 174.700 0.087 0.000 1.119 225 T CA -0.049 62.117 62.100 0.111 0.000 1.007 225 T CB 1.978 70.906 68.868 0.101 0.000 1.225 225 T HN 0.627 nan 8.240 nan 0.000 0.515 226 A N 0.486 123.346 122.820 0.067 0.000 2.015 226 A HA 0.117 4.434 4.320 -0.004 0.000 0.219 226 A C 0.766 178.379 177.584 0.048 0.000 1.163 226 A CA 0.756 52.828 52.037 0.059 0.000 0.646 226 A CB -1.021 18.009 19.000 0.050 0.000 0.806 226 A HN 0.889 nan 8.150 nan 0.000 0.448 227 D N -1.501 118.925 120.400 0.043 0.000 2.364 227 D HA 0.203 4.841 4.640 -0.004 0.000 0.236 227 D C 1.649 177.963 176.300 0.024 0.000 1.221 227 D CA 0.682 54.700 54.000 0.030 0.000 0.891 227 D CB 0.249 41.064 40.800 0.024 0.000 1.190 227 D HN 0.194 nan 8.370 nan 0.000 0.449 228 L N 0.558 121.789 121.223 0.013 0.000 2.201 228 L HA -0.090 4.248 4.340 -0.004 0.000 0.212 228 L C 1.076 177.940 176.870 -0.011 0.000 1.105 228 L CA 1.407 56.249 54.840 0.003 0.000 0.775 228 L CB -0.957 41.102 42.059 -0.001 0.000 0.913 228 L HN 0.333 nan 8.230 nan 0.000 0.440 229 D N -0.344 120.048 120.400 -0.014 0.000 2.344 229 D HA 0.141 4.779 4.640 -0.004 0.000 0.244 229 D C 0.720 176.990 176.300 -0.049 0.000 1.134 229 D CA -0.171 53.807 54.000 -0.037 0.000 0.930 229 D CB 0.907 41.691 40.800 -0.027 0.000 1.175 229 D HN 0.415 nan 8.370 nan 0.000 0.437 230 E N 0.576 120.705 120.200 -0.117 0.000 2.106 230 E HA 0.051 4.399 4.350 -0.004 0.000 0.192 230 E C 1.255 177.764 176.600 -0.151 0.000 0.984 230 E CA 0.617 56.885 56.400 -0.220 0.000 0.806 230 E CB -0.057 29.381 29.700 -0.437 0.000 0.750 230 E HN 0.743 nan 8.360 nan 0.000 0.458 231 G N 1.200 109.968 108.800 -0.054 0.000 2.440 231 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.684 231 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.684 231 G C -3.008 171.972 174.900 0.134 0.000 1.309 231 G CA -1.039 44.126 45.100 0.109 0.000 0.931 231 G HN -0.129 nan 8.290 nan 0.000 0.612 232 P HA 0.360 nan 4.420 nan 0.000 0.267 232 P C 0.338 177.777 177.300 0.231 0.000 1.209 232 P CA -0.077 63.154 63.100 0.218 0.000 0.763 232 P CB 0.397 32.266 31.700 0.282 0.000 0.816 233 I N 4.191 124.838 120.570 0.129 0.000 2.471 233 I HA 0.048 4.216 4.170 -0.004 0.000 0.286 233 I C 1.647 177.801 176.117 0.061 0.000 1.079 233 I CA 0.169 61.529 61.300 0.101 0.000 1.398 233 I CB 0.521 38.557 38.000 0.060 0.000 1.403 233 I HN 0.384 nan 8.210 nan 0.000 0.530 234 I N 5.271 125.843 120.570 0.004 0.000 2.512 234 I HA 0.190 4.358 4.170 -0.004 0.000 0.247 234 I C 0.876 176.978 176.117 -0.024 0.000 1.094 234 I CA 0.528 61.797 61.300 -0.052 0.000 1.427 234 I CB 0.116 37.997 38.000 -0.199 0.000 1.149 234 I HN 0.652 nan 8.210 nan 0.000 0.438 235 A N 0.251 123.067 122.820 -0.006 0.000 2.574 235 A HA 0.754 5.072 4.320 -0.004 0.000 0.297 235 A C -1.235 176.371 177.584 0.037 0.000 1.062 235 A CA -0.443 51.598 52.037 0.006 0.000 0.686 235 A CB 1.529 20.524 19.000 -0.008 0.000 1.285 235 A HN 0.169 nan 8.150 nan 0.000 0.403 236 Q N 0.312 120.131 119.800 0.032 0.000 2.416 236 Q HA 0.645 4.983 4.340 -0.004 0.000 0.281 236 Q C -1.877 174.097 176.000 -0.043 0.000 1.067 236 Q CA -0.831 54.994 55.803 0.035 0.000 0.809 236 Q CB 2.971 31.778 28.738 0.115 0.000 1.418 236 Q HN 0.744 nan 8.270 nan 0.000 0.411 237 D N -0.017 120.322 120.400 -0.102 0.000 2.615 237 D HA 0.622 5.260 4.640 -0.004 0.000 0.267 237 D C -1.703 174.445 176.300 -0.254 0.000 1.236 237 D CA -0.399 53.506 54.000 -0.158 0.000 0.839 237 D CB 2.347 43.101 40.800 -0.076 0.000 1.380 237 D HN 0.353 nan 8.370 nan 0.000 0.433 238 V N -1.533 118.219 119.914 -0.270 0.000 3.160 238 V HA 0.902 5.020 4.120 -0.004 0.000 0.310 238 V C -1.061 174.919 176.094 -0.190 0.000 1.181 238 V CA -0.692 61.430 62.300 -0.296 0.000 1.047 238 V CB 2.255 33.793 31.823 -0.474 0.000 1.068 238 V HN 0.483 nan 8.190 nan 0.000 0.441 239 E N 0.062 120.167 120.200 -0.158 0.000 2.340 239 E HA 0.463 4.811 4.350 -0.004 0.000 0.273 239 E C -1.319 175.206 176.600 -0.125 0.000 0.891 239 E CA -0.629 55.704 56.400 -0.112 0.000 0.757 239 E CB 1.821 31.495 29.700 -0.043 0.000 1.231 239 E HN 0.876 nan 8.360 nan 0.000 0.439 240 H N 0.727 119.783 119.070 -0.023 0.000 2.764 240 H HA 0.242 4.796 4.556 -0.004 0.000 0.341 240 H C 0.430 175.747 175.328 -0.019 0.000 1.072 240 H CA 0.147 56.188 56.048 -0.012 0.000 1.444 240 H CB 0.854 30.608 29.762 -0.013 0.000 1.458 240 H HN 0.251 nan 8.280 nan 0.000 0.572 241 V N 0.371 120.346 119.914 0.102 0.000 3.158 241 V HA 0.769 4.887 4.120 -0.004 0.000 0.311 241 V C 0.045 176.153 176.094 0.024 0.000 1.181 241 V CA -0.850 61.473 62.300 0.037 0.000 1.054 241 V CB 1.926 33.757 31.823 0.013 0.000 1.085 241 V HN 0.816 nan 8.190 nan 0.000 0.446 242 S N -1.072 114.601 115.700 -0.045 0.000 2.732 242 S HA 0.466 4.934 4.470 -0.004 0.000 0.293 242 S C 0.893 175.406 174.600 -0.145 0.000 1.159 242 S CA 0.000 58.134 58.200 -0.111 0.000 0.847 242 S CB 1.266 64.316 63.200 -0.250 0.000 1.169 242 S HN 1.367 nan 8.310 nan 0.000 0.501 243 H N 0.764 119.839 119.070 0.008 0.000 2.489 243 H HA 0.032 4.586 4.556 -0.004 0.000 0.295 243 H C 1.429 176.767 175.328 0.018 0.000 1.082 243 H CA 1.178 57.224 56.048 -0.004 0.000 1.295 243 H CB -0.354 29.402 29.762 -0.010 0.000 1.380 243 H HN 0.576 nan 8.280 nan 0.000 0.548 244 R N 0.737 120.984 120.500 -0.422 0.000 2.237 244 R HA -0.011 4.327 4.340 -0.004 0.000 0.219 244 R C -0.114 176.153 176.300 -0.055 0.000 1.080 244 R CA 0.485 56.486 56.100 -0.164 0.000 0.995 244 R CB 0.166 30.328 30.300 -0.230 0.000 0.875 244 R HN 0.371 nan 8.270 nan 0.000 0.462 245 D N 1.742 122.116 120.400 -0.044 0.000 2.325 245 D HA 0.029 4.667 4.640 -0.004 0.000 0.251 245 D C 0.202 176.549 176.300 0.079 0.000 1.196 245 D CA 0.184 54.175 54.000 -0.014 0.000 0.866 245 D CB 1.409 42.187 40.800 -0.037 0.000 1.101 245 D HN 0.120 nan 8.370 nan 0.000 0.476 246 S N 0.976 116.656 115.700 -0.033 0.000 2.608 246 S HA 0.272 4.739 4.470 -0.004 0.000 0.261 246 S C 1.485 175.893 174.600 -0.321 0.000 1.314 246 S CA -0.274 57.791 58.200 -0.224 0.000 0.992 246 S CB 1.539 64.607 63.200 -0.219 0.000 0.935 246 S HN 0.451 nan 8.310 nan 0.000 0.564 247 A N 0.932 123.369 122.820 -0.638 0.000 1.948 247 A HA -0.074 4.244 4.320 -0.004 0.000 0.220 247 A C 2.233 179.558 177.584 -0.432 0.000 1.177 247 A CA 1.898 53.593 52.037 -0.569 0.000 0.636 247 A CB -1.425 16.941 19.000 -1.058 0.000 0.815 247 A HN 0.867 nan 8.150 nan 0.000 0.449 248 E N -0.150 119.850 120.200 -0.334 0.000 2.110 248 E HA -0.158 4.190 4.350 -0.004 0.000 0.193 248 E C 1.769 178.237 176.600 -0.221 0.000 0.988 248 E CA 1.116 57.383 56.400 -0.221 0.000 0.804 248 E CB -0.568 29.051 29.700 -0.135 0.000 0.745 248 E HN 0.721 nan 8.360 nan 0.000 0.458 249 D N 0.248 120.526 120.400 -0.203 0.000 2.117 249 D HA -0.077 4.561 4.640 -0.004 0.000 0.197 249 D C 2.094 178.249 176.300 -0.242 0.000 0.987 249 D CA 0.869 54.761 54.000 -0.181 0.000 0.829 249 D CB -0.216 40.506 40.800 -0.129 0.000 0.961 249 D HN 0.280 nan 8.370 nan 0.000 0.460 250 L N 0.474 121.522 121.223 -0.292 0.000 2.083 250 L HA -0.134 4.204 4.340 -0.004 0.000 0.209 250 L C 2.595 178.959 176.870 -0.844 0.000 1.083 250 L CA 0.563 55.148 54.840 -0.426 0.000 0.752 250 L CB -0.434 41.449 42.059 -0.293 0.000 0.899 250 L HN -0.061 nan 8.230 nan 0.000 0.433 251 V N 0.117 119.578 119.914 -0.755 0.000 2.295 251 V HA -0.288 3.830 4.120 -0.004 0.000 0.246 251 V C 2.730 178.520 176.094 -0.506 0.000 1.049 251 V CA 2.013 63.858 62.300 -0.759 0.000 1.024 251 V CB -0.616 30.990 31.823 -0.362 0.000 0.648 251 V HN 0.480 nan 8.190 nan 0.000 0.447 252 R N 0.424 120.715 120.500 -0.349 0.000 2.073 252 R HA -0.180 4.158 4.340 -0.004 0.000 0.234 252 R C 2.330 178.486 176.300 -0.240 0.000 1.134 252 R CA 1.833 57.784 56.100 -0.248 0.000 0.952 252 R CB -0.226 29.968 30.300 -0.176 0.000 0.850 252 R HN 0.429 nan 8.270 nan 0.000 0.433 253 K N -0.626 119.628 120.400 -0.243 0.000 2.217 253 K HA -0.019 4.299 4.320 -0.004 0.000 0.202 253 K C 1.951 178.448 176.600 -0.171 0.000 1.051 253 K CA 1.088 57.269 56.287 -0.177 0.000 0.952 253 K CB -0.063 32.351 32.500 -0.143 0.000 0.736 253 K HN 0.419 nan 8.250 nan 0.000 0.453 254 G N 1.184 109.823 108.800 -0.268 0.000 2.484 254 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.218 254 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.218 254 G C 1.373 176.245 174.900 -0.047 0.000 1.130 254 G CA 0.108 45.138 45.100 -0.116 0.000 0.784 254 G HN 0.183 nan 8.290 nan 0.000 0.543 255 R N 0.301 120.689 120.500 -0.187 0.000 2.073 255 R HA -0.069 4.269 4.340 -0.004 0.000 0.234 255 R C 2.033 178.317 176.300 -0.026 0.000 1.134 255 R CA 1.447 57.392 56.100 -0.258 0.000 0.952 255 R CB -0.247 29.754 30.300 -0.499 0.000 0.850 255 R HN 0.189 nan 8.270 nan 0.000 0.433 256 D N 0.562 120.941 120.400 -0.035 0.000 2.144 256 D HA -0.122 4.516 4.640 -0.004 0.000 0.199 256 D C 1.886 178.211 176.300 0.042 0.000 0.984 256 D CA 1.087 55.095 54.000 0.014 0.000 0.834 256 D CB -0.094 40.701 40.800 -0.009 0.000 0.955 256 D HN 0.254 nan 8.370 nan 0.000 0.465 257 I N 0.829 121.420 120.570 0.036 0.000 2.202 257 I HA -0.202 3.966 4.170 -0.004 0.000 0.242 257 I C 2.201 178.365 176.117 0.079 0.000 1.091 257 I CA 0.967 62.294 61.300 0.045 0.000 1.368 257 I CB -0.331 37.693 38.000 0.040 0.000 1.058 257 I HN -0.070 nan 8.210 nan 0.000 0.410 258 E N 1.001 121.276 120.200 0.126 0.000 2.085 258 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 258 E C 2.345 179.021 176.600 0.126 0.000 0.994 258 E CA 1.176 57.666 56.400 0.150 0.000 0.801 258 E CB -0.145 29.699 29.700 0.240 0.000 0.743 258 E HN 0.400 nan 8.360 nan 0.000 0.453 259 R N 0.594 121.189 120.500 0.158 0.000 2.082 259 R HA -0.185 4.153 4.340 -0.004 0.000 0.234 259 R C 2.586 178.938 176.300 0.086 0.000 1.136 259 R CA 2.112 58.292 56.100 0.135 0.000 0.935 259 R CB -0.394 30.004 30.300 0.164 0.000 0.842 259 R HN 0.222 nan 8.270 nan 0.000 0.430 260 R N 0.167 120.712 120.500 0.074 0.000 2.119 260 R HA 0.006 4.344 4.340 -0.004 0.000 0.222 260 R C 1.957 178.277 176.300 0.032 0.000 1.088 260 R CA 1.158 57.289 56.100 0.051 0.000 0.984 260 R CB -0.506 29.820 30.300 0.044 0.000 0.884 260 R HN 0.006 nan 8.270 nan 0.000 0.447 261 V N 1.658 121.592 119.914 0.034 0.000 2.307 261 V HA -0.200 3.918 4.120 -0.004 0.000 0.245 261 V C 2.328 178.428 176.094 0.011 0.000 1.045 261 V CA 1.466 63.779 62.300 0.023 0.000 1.024 261 V CB -0.534 31.309 31.823 0.034 0.000 0.651 261 V HN 0.225 nan 8.190 nan 0.000 0.449 262 L N 0.215 121.446 121.223 0.013 0.000 2.017 262 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 262 L C 2.538 179.394 176.870 -0.022 0.000 1.073 262 L CA 2.172 57.003 54.840 -0.016 0.000 0.745 262 L CB -0.730 41.318 42.059 -0.018 0.000 0.894 262 L HN 0.284 nan 8.230 nan 0.000 0.432 263 S N -0.715 114.982 115.700 -0.006 0.000 2.382 263 S HA -0.210 4.258 4.470 -0.004 0.000 0.228 263 S C 2.057 176.651 174.600 -0.011 0.000 1.027 263 S CA 1.456 59.648 58.200 -0.015 0.000 0.991 263 S CB -0.385 62.808 63.200 -0.011 0.000 0.823 263 S HN 0.473 nan 8.310 nan 0.000 0.469 264 R N 1.285 121.784 120.500 -0.002 0.000 2.073 264 R HA 0.040 4.378 4.340 -0.004 0.000 0.229 264 R C 2.380 178.682 176.300 0.004 0.000 1.120 264 R CA 1.138 57.240 56.100 0.004 0.000 0.967 264 R CB -0.498 29.805 30.300 0.006 0.000 0.862 264 R HN 0.335 nan 8.270 nan 0.000 0.436 265 A N 0.504 123.316 122.820 -0.015 0.000 1.908 265 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 265 A C 2.249 179.834 177.584 0.001 0.000 1.181 265 A CA 1.813 53.830 52.037 -0.033 0.000 0.627 265 A CB -0.684 18.258 19.000 -0.096 0.000 0.818 265 A HN 0.235 nan 8.150 nan 0.000 0.445 266 V N -0.297 119.610 119.914 -0.011 0.000 2.343 266 V HA -0.222 3.896 4.120 -0.004 0.000 0.247 266 V C 2.483 178.624 176.094 0.080 0.000 1.051 266 V CA 1.891 64.200 62.300 0.015 0.000 1.036 266 V CB -0.817 30.987 31.823 -0.032 0.000 0.654 266 V HN 0.604 nan 8.190 nan 0.000 0.451 267 L N -0.056 121.195 121.223 0.047 0.000 2.012 267 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 267 L C 2.217 179.136 176.870 0.082 0.000 1.073 267 L CA 1.924 56.794 54.840 0.051 0.000 0.748 267 L CB -0.695 41.379 42.059 0.025 0.000 0.891 267 L HN 0.218 nan 8.230 nan 0.000 0.431 268 L N -1.688 119.588 121.223 0.088 0.000 2.042 268 L HA -0.262 4.075 4.340 -0.004 0.000 0.210 268 L C 2.464 179.432 176.870 0.162 0.000 1.076 268 L CA 1.706 56.612 54.840 0.111 0.000 0.749 268 L CB -0.742 41.376 42.059 0.097 0.000 0.893 268 L HN 0.303 nan 8.230 nan 0.000 0.432 269 F N 0.372 120.358 119.950 0.058 0.000 2.146 269 F HA -0.172 4.353 4.527 -0.003 0.000 0.298 269 F C 2.176 178.007 175.800 0.051 0.000 1.096 269 F CA 1.368 59.425 58.000 0.095 0.000 1.275 269 F CB -0.041 39.004 39.000 0.076 0.000 1.008 269 F HN -0.126 nan 8.300 nan 0.000 0.480 270 L N -0.236 121.126 121.223 0.232 0.000 2.141 270 L HA -0.146 4.192 4.340 -0.004 0.000 0.209 270 L C 1.425 178.294 176.870 -0.001 0.000 1.094 270 L CA 1.295 56.203 54.840 0.113 0.000 0.763 270 L CB -0.583 41.533 42.059 0.096 0.000 0.908 270 L HN 0.134 nan 8.230 nan 0.000 0.437 271 E N -0.469 119.738 120.200 0.012 0.000 2.394 271 E HA -0.004 4.344 4.350 -0.004 0.000 0.191 271 E C -0.677 175.921 176.600 -0.002 0.000 1.044 271 E CA -0.188 56.208 56.400 -0.007 0.000 0.939 271 E CB 0.157 29.866 29.700 0.014 0.000 1.089 271 E HN 0.221 nan 8.360 nan 0.000 0.456 272 D N 1.223 121.602 120.400 -0.034 0.000 2.697 272 D HA -0.206 4.432 4.640 -0.004 0.000 0.238 272 D C 0.142 176.543 176.300 0.168 0.000 1.152 272 D CA 0.703 54.736 54.000 0.054 0.000 0.666 272 D CB -0.896 39.961 40.800 0.094 0.000 1.037 272 D HN 0.337 nan 8.370 nan 0.000 0.423 273 R N -0.266 120.350 120.500 0.192 0.000 2.546 273 R HA 0.311 4.649 4.340 -0.004 0.000 0.320 273 R C 0.205 176.720 176.300 0.358 0.000 1.021 273 R CA -0.097 56.200 56.100 0.328 0.000 1.088 273 R CB 0.946 31.382 30.300 0.227 0.000 1.278 273 R HN 0.149 nan 8.270 nan 0.000 0.557 274 L N 1.605 123.017 121.223 0.315 0.000 2.406 274 L HA 0.560 4.898 4.340 -0.004 0.000 0.272 274 L C -0.722 176.311 176.870 0.271 0.000 0.980 274 L CA -0.634 54.371 54.840 0.275 0.000 0.831 274 L CB 2.247 44.548 42.059 0.404 0.000 1.253 274 L HN -0.024 nan 8.230 nan 0.000 0.406 275 I N 3.365 124.013 120.570 0.130 0.000 2.436 275 I HA 0.351 4.519 4.170 -0.004 0.000 0.289 275 I C -0.099 176.002 176.117 -0.027 0.000 1.010 275 I CA -0.914 60.420 61.300 0.057 0.000 1.098 275 I CB 2.545 40.594 38.000 0.080 0.000 1.266 275 I HN 0.192 nan 8.210 nan 0.000 0.434 276 V N 5.173 125.068 119.914 -0.032 0.000 2.614 276 V HA 0.135 4.253 4.120 -0.004 0.000 0.291 276 V C 0.085 176.174 176.094 -0.008 0.000 1.049 276 V CA -0.074 62.199 62.300 -0.046 0.000 1.038 276 V CB 1.171 32.904 31.823 -0.150 0.000 0.980 276 V HN 0.744 nan 8.190 nan 0.000 0.481 277 N N 3.331 122.026 118.700 -0.009 0.000 2.648 277 N HA 0.497 5.235 4.740 -0.004 0.000 0.261 277 N C 0.209 175.762 175.510 0.072 0.000 1.138 277 N CA 0.743 53.827 53.050 0.055 0.000 0.804 277 N CB 1.105 39.530 38.487 -0.104 0.000 1.237 277 N HN 0.937 nan 8.380 nan 0.000 0.532 278 G N 1.620 110.470 108.800 0.083 0.000 2.565 278 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.295 278 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.295 278 G C 0.398 175.327 174.900 0.049 0.000 1.165 278 G CA 0.561 45.699 45.100 0.064 0.000 0.977 278 G HN 0.442 nan 8.290 nan 0.000 0.546 279 E N 1.689 121.916 120.200 0.045 0.000 2.463 279 E HA 0.321 4.669 4.350 -0.004 0.000 0.193 279 E C 1.239 177.869 176.600 0.048 0.000 1.041 279 E CA 0.969 57.395 56.400 0.043 0.000 0.879 279 E CB 0.307 30.024 29.700 0.028 0.000 0.997 279 E HN 0.641 nan 8.360 nan 0.000 0.478 280 R N -0.324 120.202 120.500 0.042 0.000 2.950 280 R HA 0.633 4.970 4.340 -0.004 0.000 0.253 280 R C -0.013 176.300 176.300 0.022 0.000 1.168 280 R CA -0.539 55.578 56.100 0.029 0.000 1.014 280 R CB 1.516 31.817 30.300 0.002 0.000 1.228 280 R HN 0.203 nan 8.270 nan 0.000 0.487 281 T N -2.281 112.269 114.554 -0.008 0.000 2.887 281 T HA 0.500 4.848 4.350 -0.004 0.000 0.288 281 T C -0.359 174.216 174.700 -0.209 0.000 1.021 281 T CA -0.757 61.323 62.100 -0.033 0.000 1.000 281 T CB 1.637 70.563 68.868 0.096 0.000 1.034 281 T HN 0.157 nan 8.240 nan 0.000 0.467 282 V N 2.912 122.622 119.914 -0.341 0.000 2.383 282 V HA 0.474 4.592 4.120 -0.004 0.000 0.275 282 V C -0.199 175.590 176.094 -0.509 0.000 1.036 282 V CA -0.649 61.305 62.300 -0.577 0.000 0.889 282 V CB 1.299 32.637 31.823 -0.808 0.000 0.985 282 V HN 0.855 nan 8.190 nan 0.000 0.459 283 V N 6.090 125.701 119.914 -0.505 0.000 2.350 283 V HA 0.438 4.556 4.120 -0.004 0.000 0.285 283 V C -0.287 175.588 176.094 -0.364 0.000 1.014 283 V CA -0.542 61.579 62.300 -0.298 0.000 0.831 283 V CB 1.016 32.743 31.823 -0.159 0.000 1.000 283 V HN 0.620 nan 8.190 nan 0.000 0.433 284 F N 2.385 122.316 119.950 -0.031 0.000 2.418 284 F HA 0.481 5.006 4.527 -0.003 0.000 0.341 284 F C 1.250 177.043 175.800 -0.011 0.000 1.120 284 F CA -0.334 57.655 58.000 -0.018 0.000 1.232 284 F CB 0.748 39.756 39.000 0.014 0.000 1.175 284 F HN 0.570 nan 8.300 nan 0.000 0.569 285 A N 3.386 126.320 122.820 0.190 0.000 2.544 285 A HA 0.023 4.340 4.320 -0.004 0.000 0.286 285 A C 0.451 178.084 177.584 0.082 0.000 1.274 285 A CA -0.060 52.036 52.037 0.099 0.000 0.943 285 A CB -1.301 17.754 19.000 0.092 0.000 1.032 285 A HN 0.738 nan 8.150 nan 0.000 0.560 286 D N 0.000 120.436 120.400 0.059 0.000 6.856 286 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 286 D CA 0.000 54.027 54.000 0.046 0.000 0.868 286 D CB 0.000 40.825 40.800 0.043 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683