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 1lec_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTVNFTYPDF WSYSLKNGTE ITFLGDATRI PGALQLTKTD ANGNPVRSSA DATA SEQUENCE GQASYSEPVF LWDSTGKAAS FYTSFTFLLK NYGAPTADGL AFFLAPVDSS DATA SEQUENCE VKDYGGFLGL FRHETAADPS KNQVVAVEFD TWINKDWNDP PYPHIGIDVN DATA SEQUENCE SIVSVATTRW ENDDAYGSSI ATAHITYDAR SKILTVLLSY EHGRDYILSH DATA SEQUENCE VVDLAKVLPQ KVRIGFSAGV GYDEVTYILS WHFFSTLDGT NK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.487 175.510 -0.038 0.000 1.280 2 N CA 0.000 52.892 53.050 -0.263 0.000 0.885 2 N CB 0.000 38.093 38.487 -0.657 0.000 1.341 3 T N -1.235 113.310 114.554 -0.015 0.000 2.952 3 T HA 0.778 5.128 4.350 0.001 0.000 0.286 3 T C -0.203 174.504 174.700 0.012 0.000 1.024 3 T CA -0.568 61.535 62.100 0.006 0.000 1.029 3 T CB 2.353 71.172 68.868 -0.081 0.000 1.094 3 T HN -0.186 nan 8.240 nan 0.000 0.515 4 V N 1.949 121.868 119.914 0.009 0.000 2.769 4 V HA 0.738 4.859 4.120 0.001 0.000 0.312 4 V C -0.655 175.413 176.094 -0.043 0.000 1.061 4 V CA -0.901 61.434 62.300 0.058 0.000 0.931 4 V CB 1.869 33.780 31.823 0.147 0.000 1.010 4 V HN 1.049 nan 8.190 nan 0.000 0.433 5 N N 3.152 121.862 118.700 0.016 0.000 2.599 5 N HA 0.510 5.251 4.740 0.001 0.000 0.283 5 N C -1.385 174.139 175.510 0.024 0.000 1.160 5 N CA -0.435 52.616 53.050 0.001 0.000 0.869 5 N CB 1.312 39.894 38.487 0.159 0.000 1.448 5 N HN 0.552 nan 8.380 nan 0.000 0.535 6 F N -0.212 119.640 119.950 -0.164 0.000 2.626 6 F HA 0.843 5.370 4.527 0.001 0.000 0.311 6 F C -0.955 174.728 175.800 -0.196 0.000 1.088 6 F CA -0.740 57.114 58.000 -0.243 0.000 0.949 6 F CB 1.789 40.539 39.000 -0.417 0.000 1.322 6 F HN 0.051 nan 8.300 nan 0.000 0.461 7 T N 1.874 116.435 114.554 0.011 0.000 3.143 7 T HA 0.383 4.733 4.350 0.001 0.000 0.312 7 T C -1.917 172.680 174.700 -0.171 0.000 0.986 7 T CA -0.478 61.648 62.100 0.044 0.000 1.024 7 T CB 0.540 69.460 68.868 0.088 0.000 1.030 7 T HN 0.533 nan 8.240 nan 0.000 0.448 8 Y N 3.369 123.785 120.300 0.194 0.000 2.478 8 Y HA 0.334 4.884 4.550 0.000 0.000 0.329 8 Y C -1.923 173.908 175.900 -0.115 0.000 0.967 8 Y CA -2.469 55.622 58.100 -0.015 0.000 1.255 8 Y CB 1.344 39.671 38.460 -0.220 0.000 1.103 8 Y HN 0.455 nan 8.280 nan 0.000 0.497 9 P HA -0.067 nan 4.420 nan 0.000 0.223 9 P C -0.705 176.599 177.300 0.006 0.000 1.151 9 P CA 1.288 64.410 63.100 0.037 0.000 0.787 9 P CB 0.386 32.118 31.700 0.053 0.000 0.788 10 D N -3.803 116.549 120.400 -0.080 0.000 2.692 10 D HA 0.228 4.868 4.640 0.001 0.000 0.290 10 D C -1.163 174.938 176.300 -0.331 0.000 1.281 10 D CA -0.686 53.248 54.000 -0.110 0.000 0.804 10 D CB -0.291 40.622 40.800 0.190 0.000 1.331 10 D HN -0.282 nan 8.370 nan 0.000 0.432 11 F N -0.110 119.798 119.950 -0.070 0.000 2.928 11 F HA 0.363 4.890 4.527 0.000 0.000 0.337 11 F C 0.308 176.015 175.800 -0.154 0.000 1.259 11 F CA -0.938 57.020 58.000 -0.070 0.000 1.267 11 F CB 0.056 38.996 39.000 -0.100 0.000 0.986 11 F HN 0.392 nan 8.300 nan 0.000 0.507 12 W N -0.617 120.841 121.300 0.264 0.000 2.611 12 W HA -0.033 4.628 4.660 0.001 0.000 0.251 12 W C 1.629 178.332 176.519 0.307 0.000 1.265 12 W CA 0.425 57.924 57.345 0.257 0.000 1.295 12 W CB 0.197 29.757 29.460 0.166 0.000 1.129 12 W HN -0.009 nan 8.180 nan 0.000 0.630 13 S N 0.982 116.910 115.700 0.379 0.000 3.681 13 S HA 0.017 4.488 4.470 0.001 0.000 0.203 13 S C 0.469 175.186 174.600 0.196 0.000 1.408 13 S CA -0.815 57.517 58.200 0.221 0.000 0.942 13 S CB -0.995 62.316 63.200 0.186 0.000 1.437 13 S HN 0.348 nan 8.310 nan 0.000 0.482 14 Y N 1.183 121.568 120.300 0.141 0.000 2.519 14 Y HA 0.397 4.948 4.550 0.000 0.000 0.311 14 Y C 1.610 177.540 175.900 0.051 0.000 1.207 14 Y CA -0.097 58.046 58.100 0.073 0.000 1.289 14 Y CB -0.443 38.039 38.460 0.038 0.000 1.059 14 Y HN 0.477 nan 8.280 nan 0.000 0.507 15 S N -0.009 115.566 115.700 -0.207 0.000 2.535 15 S HA 0.227 4.697 4.470 0.001 0.000 0.214 15 S C 0.448 175.024 174.600 -0.039 0.000 0.980 15 S CA -0.419 57.669 58.200 -0.186 0.000 0.907 15 S CB -0.304 62.731 63.200 -0.275 0.000 0.790 15 S HN 0.322 nan 8.310 nan 0.000 0.510 16 L N 2.961 124.200 121.223 0.026 0.000 2.456 16 L HA 0.183 4.524 4.340 0.001 0.000 0.272 16 L C 0.431 177.333 176.870 0.053 0.000 1.189 16 L CA 0.173 55.043 54.840 0.049 0.000 0.846 16 L CB 0.396 42.505 42.059 0.084 0.000 1.111 16 L HN -0.020 nan 8.230 nan 0.000 0.475 17 K N 2.650 123.073 120.400 0.039 0.000 2.472 17 K HA -0.078 4.242 4.320 0.001 0.000 0.280 17 K C -0.044 176.597 176.600 0.068 0.000 1.028 17 K CA 0.032 56.341 56.287 0.036 0.000 1.045 17 K CB -0.261 32.251 32.500 0.021 0.000 0.902 17 K HN 0.506 nan 8.250 nan 0.000 0.478 18 N N 0.963 119.712 118.700 0.083 0.000 2.357 18 N HA -0.039 4.701 4.740 0.001 0.000 0.257 18 N C 0.986 176.543 175.510 0.078 0.000 1.250 18 N CA 1.718 54.861 53.050 0.155 0.000 0.862 18 N CB 0.223 38.799 38.487 0.148 0.000 1.066 18 N HN 0.714 nan 8.380 nan 0.000 0.468 19 G N 1.425 110.259 108.800 0.056 0.000 2.175 19 G HA2 -0.334 3.626 3.960 0.001 0.000 0.244 19 G HA3 -0.334 3.626 3.960 0.001 0.000 0.244 19 G C 0.951 175.817 174.900 -0.056 0.000 0.982 19 G CA 0.976 46.063 45.100 -0.021 0.000 0.641 19 G HN 0.840 nan 8.290 nan 0.000 0.527 20 T N -2.656 111.878 114.554 -0.032 0.000 2.814 20 T HA 0.267 4.618 4.350 0.001 0.000 0.254 20 T C 1.722 176.359 174.700 -0.106 0.000 1.037 20 T CA 1.635 63.703 62.100 -0.053 0.000 1.143 20 T CB 0.085 68.946 68.868 -0.012 0.000 0.866 20 T HN 0.341 nan 8.240 nan 0.000 0.431 21 E N 0.066 120.221 120.200 -0.075 0.000 2.175 21 E HA 0.371 4.721 4.350 0.001 0.000 0.195 21 E C 0.171 176.656 176.600 -0.193 0.000 0.934 21 E CA 0.171 56.502 56.400 -0.116 0.000 0.870 21 E CB 0.591 30.328 29.700 0.063 0.000 0.838 21 E HN 0.466 nan 8.360 nan 0.000 0.474 22 I N 1.034 121.525 120.570 -0.132 0.000 2.545 22 I HA 0.214 4.385 4.170 0.001 0.000 0.292 22 I C -0.659 175.282 176.117 -0.292 0.000 1.040 22 I CA -0.516 60.646 61.300 -0.230 0.000 1.068 22 I CB 2.377 40.191 38.000 -0.310 0.000 1.251 22 I HN -0.161 nan 8.210 nan 0.000 0.424 23 T N 5.583 119.936 114.554 -0.334 0.000 2.767 23 T HA 0.528 4.879 4.350 0.001 0.000 0.284 23 T C -0.617 173.853 174.700 -0.384 0.000 0.973 23 T CA -0.253 61.712 62.100 -0.225 0.000 0.996 23 T CB 0.426 69.218 68.868 -0.127 0.000 0.927 23 T HN 0.104 nan 8.240 nan 0.000 0.456 24 F N 3.117 123.043 119.950 -0.041 0.000 2.415 24 F HA 0.563 5.091 4.527 0.001 0.000 0.348 24 F C 0.157 175.935 175.800 -0.037 0.000 1.119 24 F CA -1.028 56.947 58.000 -0.043 0.000 1.069 24 F CB 0.833 39.801 39.000 -0.052 0.000 1.124 24 F HN 0.185 nan 8.300 nan 0.000 0.472 25 L N 2.320 123.598 121.223 0.092 0.000 2.354 25 L HA 0.783 5.123 4.340 0.001 0.000 0.269 25 L C 0.776 177.666 176.870 0.034 0.000 1.005 25 L CA -0.699 54.164 54.840 0.038 0.000 0.819 25 L CB 1.646 43.697 42.059 -0.013 0.000 1.311 25 L HN 0.851 nan 8.230 nan 0.000 0.423 26 G N 1.745 110.555 108.800 0.016 0.000 2.561 26 G HA2 -0.302 3.659 3.960 0.001 0.000 0.289 26 G HA3 -0.302 3.659 3.960 0.001 0.000 0.289 26 G C 0.227 175.136 174.900 0.015 0.000 1.169 26 G CA 0.438 45.544 45.100 0.011 0.000 0.980 26 G HN 0.695 nan 8.290 nan 0.000 0.550 27 D N 2.200 122.605 120.400 0.009 0.000 2.325 27 D HA 0.484 5.124 4.640 0.001 0.000 0.225 27 D C 1.185 177.486 176.300 0.003 0.000 1.096 27 D CA 0.854 54.851 54.000 -0.004 0.000 0.844 27 D CB 0.001 40.789 40.800 -0.020 0.000 0.925 27 D HN 0.817 nan 8.370 nan 0.000 0.513 28 A N 0.440 123.288 122.820 0.045 0.000 2.409 28 A HA 0.459 4.779 4.320 0.001 0.000 0.262 28 A C 0.500 178.148 177.584 0.108 0.000 1.113 28 A CA -0.045 52.051 52.037 0.100 0.000 0.790 28 A CB 0.684 19.789 19.000 0.175 0.000 1.046 28 A HN 0.041 nan 8.150 nan 0.000 0.496 29 T N 1.428 115.978 114.554 -0.008 0.000 2.906 29 T HA 0.518 4.869 4.350 0.001 0.000 0.295 29 T C -0.370 174.048 174.700 -0.470 0.000 1.061 29 T CA -0.759 61.165 62.100 -0.293 0.000 1.000 29 T CB 0.935 69.691 68.868 -0.187 0.000 1.103 29 T HN 0.767 nan 8.240 nan 0.000 0.486 30 R N 3.812 123.780 120.500 -0.886 0.000 2.234 30 R HA 0.594 4.935 4.340 0.001 0.000 0.324 30 R C 0.085 176.233 176.300 -0.254 0.000 1.054 30 R CA -0.483 55.277 56.100 -0.567 0.000 0.912 30 R CB 0.078 29.987 30.300 -0.650 0.000 1.030 30 R HN 0.705 nan 8.270 nan 0.000 0.455 31 I N 0.981 121.449 120.570 -0.170 0.000 3.023 31 I HA 0.628 4.798 4.170 0.001 0.000 0.312 31 I C -2.470 173.484 176.117 -0.272 0.000 1.056 31 I CA -3.656 57.527 61.300 -0.196 0.000 1.033 31 I CB 2.146 40.067 38.000 -0.132 0.000 1.233 31 I HN 0.422 nan 8.210 nan 0.000 0.462 32 P HA 0.160 nan 4.420 nan 0.000 0.260 32 P C 0.605 177.479 177.300 -0.711 0.000 1.207 32 P CA 0.913 63.719 63.100 -0.489 0.000 0.780 32 P CB 0.393 31.833 31.700 -0.433 0.000 0.789 33 G N 2.061 110.339 108.800 -0.870 0.000 2.175 33 G HA2 0.013 3.974 3.960 0.001 0.000 0.244 33 G HA3 0.013 3.974 3.960 0.001 0.000 0.244 33 G C 0.138 174.704 174.900 -0.557 0.000 0.982 33 G CA -0.032 44.167 45.100 -1.501 0.000 0.641 33 G HN 0.916 nan 8.290 nan 0.000 0.527 34 A N -0.936 121.732 122.820 -0.254 0.000 2.601 34 A HA 0.744 5.064 4.320 0.001 0.000 0.291 34 A C -0.963 176.537 177.584 -0.140 0.000 1.075 34 A CA -0.574 51.412 52.037 -0.084 0.000 0.671 34 A CB 0.769 19.759 19.000 -0.017 0.000 1.277 34 A HN 0.890 nan 8.150 nan 0.000 0.417 35 L N 1.542 122.643 121.223 -0.203 0.000 2.265 35 L HA 0.478 4.818 4.340 0.001 0.000 0.289 35 L C 0.319 177.171 176.870 -0.031 0.000 1.033 35 L CA -0.258 54.493 54.840 -0.149 0.000 0.814 35 L CB 1.457 43.315 42.059 -0.335 0.000 1.203 35 L HN 0.848 nan 8.230 nan 0.000 0.423 36 Q N 3.112 122.927 119.800 0.026 0.000 2.296 36 Q HA 0.293 4.633 4.340 0.001 0.000 0.257 36 Q C 0.379 176.343 176.000 -0.060 0.000 0.942 36 Q CA -0.427 55.366 55.803 -0.016 0.000 0.939 36 Q CB 1.407 30.171 28.738 0.043 0.000 1.198 36 Q HN 0.749 nan 8.270 nan 0.000 0.429 37 L N 2.354 123.504 121.223 -0.122 0.000 2.209 37 L HA 0.079 4.419 4.340 0.001 0.000 0.207 37 L C 1.134 177.971 176.870 -0.055 0.000 1.094 37 L CA 0.689 55.487 54.840 -0.070 0.000 0.790 37 L CB -0.179 41.827 42.059 -0.089 0.000 0.932 37 L HN 0.667 nan 8.230 nan 0.000 0.447 38 T N -3.391 111.109 114.554 -0.090 0.000 2.888 38 T HA 0.329 4.679 4.350 0.001 0.000 0.288 38 T C -0.413 174.237 174.700 -0.083 0.000 1.063 38 T CA -0.889 61.167 62.100 -0.073 0.000 1.010 38 T CB 2.378 71.202 68.868 -0.075 0.000 1.214 38 T HN -0.135 nan 8.240 nan 0.000 0.533 39 K N 1.024 121.381 120.400 -0.073 0.000 2.326 39 K HA 0.470 4.791 4.320 0.001 0.000 0.275 39 K C -0.165 176.391 176.600 -0.073 0.000 1.018 39 K CA -0.267 55.980 56.287 -0.068 0.000 0.962 39 K CB 0.366 32.827 32.500 -0.066 0.000 0.953 39 K HN 0.916 nan 8.250 nan 0.000 0.475 40 T N -0.133 114.388 114.554 -0.055 0.000 2.906 40 T HA 0.283 4.634 4.350 0.001 0.000 0.295 40 T C -0.511 174.163 174.700 -0.043 0.000 1.061 40 T CA -1.154 60.916 62.100 -0.051 0.000 1.000 40 T CB 1.439 70.303 68.868 -0.007 0.000 1.103 40 T HN 0.623 nan 8.240 nan 0.000 0.486 41 D N 1.091 121.460 120.400 -0.052 0.000 2.398 41 D HA 0.463 5.104 4.640 0.001 0.000 0.264 41 D C 1.835 178.121 176.300 -0.023 0.000 1.263 41 D CA -0.227 53.748 54.000 -0.041 0.000 1.037 41 D CB -0.101 40.669 40.800 -0.050 0.000 1.101 41 D HN 0.673 nan 8.370 nan 0.000 0.551 42 A N -0.251 122.559 122.820 -0.017 0.000 2.032 42 A HA -0.258 4.062 4.320 0.001 0.000 0.221 42 A C 1.373 178.960 177.584 0.004 0.000 1.165 42 A CA 1.836 53.869 52.037 -0.007 0.000 0.645 42 A CB -1.062 17.934 19.000 -0.006 0.000 0.807 42 A HN 0.630 nan 8.150 nan 0.000 0.453 43 N N -1.030 117.674 118.700 0.007 0.000 2.314 43 N HA 0.351 5.092 4.740 0.001 0.000 0.200 43 N C 0.985 176.527 175.510 0.053 0.000 1.135 43 N CA 0.878 53.944 53.050 0.026 0.000 0.835 43 N CB 0.374 38.876 38.487 0.024 0.000 0.989 43 N HN 0.586 nan 8.380 nan 0.000 0.478 44 G N 0.115 108.946 108.800 0.051 0.000 2.184 44 G HA2 -0.332 3.628 3.960 0.001 0.000 0.264 44 G HA3 -0.332 3.628 3.960 0.001 0.000 0.264 44 G C -0.376 174.572 174.900 0.080 0.000 0.975 44 G CA -0.184 44.980 45.100 0.107 0.000 0.642 44 G HN 0.491 nan 8.290 nan 0.000 0.536 45 N N 2.621 121.298 118.700 -0.038 0.000 2.458 45 N HA 0.454 5.194 4.740 0.001 0.000 0.270 45 N C -2.330 173.034 175.510 -0.242 0.000 1.102 45 N CA -1.225 51.670 53.050 -0.259 0.000 0.967 45 N CB 1.369 39.685 38.487 -0.286 0.000 1.078 45 N HN 0.144 nan 8.380 nan 0.000 0.471 46 P HA -0.034 nan 4.420 nan 0.000 0.267 46 P C -0.375 176.832 177.300 -0.154 0.000 1.209 46 P CA 0.070 63.056 63.100 -0.189 0.000 0.763 46 P CB 0.837 32.443 31.700 -0.157 0.000 0.816 47 V N 5.833 125.678 119.914 -0.116 0.000 2.583 47 V HA 0.157 4.277 4.120 0.001 0.000 0.287 47 V C 1.462 177.491 176.094 -0.107 0.000 1.051 47 V CA -0.381 61.857 62.300 -0.104 0.000 1.010 47 V CB 0.527 32.294 31.823 -0.093 0.000 0.988 47 V HN 0.534 nan 8.190 nan 0.000 0.478 48 R N 2.583 123.021 120.500 -0.104 0.000 2.726 48 R HA 0.288 4.628 4.340 0.001 0.000 0.272 48 R C 0.600 176.764 176.300 -0.227 0.000 1.097 48 R CA -0.099 55.931 56.100 -0.117 0.000 1.198 48 R CB 0.169 30.417 30.300 -0.085 0.000 1.114 48 R HN 0.778 nan 8.270 nan 0.000 0.550 49 S N 0.189 115.683 115.700 -0.345 0.000 3.356 49 S HA -0.168 4.302 4.470 0.001 0.000 0.376 49 S C -0.402 173.737 174.600 -0.767 0.000 0.924 49 S CA 0.979 58.662 58.200 -0.861 0.000 1.316 49 S CB -0.859 61.777 63.200 -0.941 0.000 0.922 49 S HN 0.649 nan 8.310 nan 0.000 0.553 50 S N 0.295 115.755 115.700 -0.400 0.000 2.549 50 S HA 0.870 5.340 4.470 0.001 0.000 0.280 50 S C -0.700 173.901 174.600 0.001 0.000 1.109 50 S CA 0.105 58.211 58.200 -0.157 0.000 0.905 50 S CB 2.075 65.201 63.200 -0.124 0.000 1.081 50 S HN 1.342 nan 8.310 nan 0.000 0.477 51 A N 1.926 124.777 122.820 0.051 0.000 2.455 51 A HA 0.930 5.251 4.320 0.001 0.000 0.300 51 A C -0.124 177.471 177.584 0.018 0.000 1.040 51 A CA -0.268 51.806 52.037 0.061 0.000 0.697 51 A CB 1.444 20.506 19.000 0.104 0.000 1.265 51 A HN 1.436 nan 8.150 nan 0.000 0.407 52 G N 0.138 108.938 108.800 -0.000 0.000 2.704 52 G HA2 0.609 4.569 3.960 0.001 0.000 0.293 52 G HA3 0.609 4.569 3.960 0.001 0.000 0.293 52 G C -1.646 173.248 174.900 -0.010 0.000 1.421 52 G CA -0.451 44.649 45.100 -0.000 0.000 0.870 52 G HN 0.738 nan 8.290 nan 0.000 0.492 53 Q N -0.816 118.984 119.800 -0.001 0.000 2.359 53 Q HA 0.652 4.993 4.340 0.001 0.000 0.274 53 Q C -0.926 175.063 176.000 -0.018 0.000 1.074 53 Q CA -0.955 54.851 55.803 0.006 0.000 0.810 53 Q CB 2.896 31.622 28.738 -0.020 0.000 1.342 53 Q HN 0.841 nan 8.270 nan 0.000 0.427 54 A N 1.635 124.420 122.820 -0.059 0.000 2.311 54 A HA 0.727 5.048 4.320 0.001 0.000 0.306 54 A C -0.693 176.764 177.584 -0.212 0.000 1.189 54 A CA -0.501 51.362 52.037 -0.289 0.000 0.791 54 A CB 0.800 19.603 19.000 -0.329 0.000 1.172 54 A HN 0.639 nan 8.150 nan 0.000 0.481 55 S N 1.462 117.037 115.700 -0.208 0.000 2.570 55 S HA 0.648 5.119 4.470 0.001 0.000 0.286 55 S C -0.734 173.883 174.600 0.029 0.000 1.099 55 S CA -0.689 57.451 58.200 -0.099 0.000 0.913 55 S CB 0.897 64.055 63.200 -0.070 0.000 1.085 55 S HN 0.719 nan 8.310 nan 0.000 0.480 56 Y N 1.907 122.231 120.300 0.041 0.000 2.511 56 Y HA 0.220 4.770 4.550 0.000 0.000 0.332 56 Y C 1.548 177.366 175.900 -0.137 0.000 1.177 56 Y CA 0.084 58.134 58.100 -0.084 0.000 1.422 56 Y CB 0.550 38.890 38.460 -0.199 0.000 1.271 56 Y HN 0.836 nan 8.280 nan 0.000 0.550 57 S N 2.725 118.102 115.700 -0.539 0.000 2.355 57 S HA -0.112 4.358 4.470 0.001 0.000 0.222 57 S C 0.191 174.537 174.600 -0.423 0.000 1.031 57 S CA 0.899 58.843 58.200 -0.426 0.000 0.993 57 S CB -0.256 62.716 63.200 -0.381 0.000 0.859 57 S HN 0.707 nan 8.310 nan 0.000 0.453 58 E N 2.106 121.918 120.200 -0.646 0.000 2.392 58 E HA 0.118 4.469 4.350 0.001 0.000 0.264 58 E C -2.532 174.003 176.600 -0.109 0.000 1.024 58 E CA -1.637 54.585 56.400 -0.297 0.000 0.903 58 E CB 0.146 29.734 29.700 -0.186 0.000 0.963 58 E HN 0.143 nan 8.360 nan 0.000 0.432 59 P HA -0.043 nan 4.420 nan 0.000 0.266 59 P C -0.903 176.407 177.300 0.017 0.000 1.195 59 P CA 0.078 63.160 63.100 -0.030 0.000 0.768 59 P CB 0.485 32.166 31.700 -0.032 0.000 0.838 60 V N 4.945 124.852 119.914 -0.011 0.000 2.347 60 V HA 0.207 4.327 4.120 0.001 0.000 0.280 60 V C 0.017 176.142 176.094 0.052 0.000 1.021 60 V CA -0.631 61.671 62.300 0.004 0.000 0.847 60 V CB 0.312 32.044 31.823 -0.152 0.000 0.990 60 V HN 0.434 nan 8.190 nan 0.000 0.444 61 F N 5.448 125.390 119.950 -0.014 0.000 2.571 61 F HA 0.202 4.729 4.527 0.001 0.000 0.384 61 F C 0.798 176.630 175.800 0.054 0.000 1.058 61 F CA 0.405 58.397 58.000 -0.012 0.000 1.200 61 F CB 0.431 39.429 39.000 -0.004 0.000 1.077 61 F HN 0.428 nan 8.300 nan 0.000 0.558 62 L N 6.159 127.004 121.223 -0.631 0.000 2.349 62 L HA 0.159 4.499 4.340 0.001 0.000 0.200 62 L C -0.174 176.353 176.870 -0.573 0.000 1.064 62 L CA 0.109 54.710 54.840 -0.399 0.000 0.821 62 L CB 0.170 42.212 42.059 -0.029 0.000 1.027 62 L HN 0.750 nan 8.230 nan 0.000 0.476 63 W N -0.026 120.638 121.300 -1.060 0.000 3.059 63 W HA 0.455 5.118 4.660 0.005 0.000 0.329 63 W C -2.131 174.227 176.519 -0.268 0.000 1.246 63 W CA -0.990 56.005 57.345 -0.584 0.000 1.190 63 W CB 0.547 29.895 29.460 -0.187 0.000 1.423 63 W HN -0.029 nan 8.180 nan 0.000 0.571 64 D N -1.035 119.582 120.400 0.361 0.000 2.570 64 D HA 0.341 4.981 4.640 0.001 0.000 0.244 64 D C 0.805 177.347 176.300 0.403 0.000 1.178 64 D CA -0.359 53.807 54.000 0.277 0.000 0.881 64 D CB 1.304 42.316 40.800 0.354 0.000 1.453 64 D HN 0.194 nan 8.370 nan 0.000 0.447 65 S N -0.282 115.581 115.700 0.271 0.000 2.387 65 S HA -0.251 4.220 4.470 0.001 0.000 0.230 65 S C 1.763 176.485 174.600 0.204 0.000 1.035 65 S CA 1.871 60.227 58.200 0.261 0.000 1.014 65 S CB -1.319 61.976 63.200 0.158 0.000 0.836 65 S HN 0.832 nan 8.310 nan 0.000 0.466 66 T N -1.589 113.070 114.554 0.176 0.000 3.227 66 T HA 0.410 4.760 4.350 0.001 0.000 0.257 66 T C 1.553 176.341 174.700 0.146 0.000 1.162 66 T CA 0.822 63.004 62.100 0.136 0.000 1.051 66 T CB -0.566 68.366 68.868 0.107 0.000 0.953 66 T HN 0.975 nan 8.240 nan 0.000 0.535 67 G N 1.126 110.038 108.800 0.187 0.000 2.217 67 G HA2 -0.255 3.705 3.960 0.001 0.000 0.246 67 G HA3 -0.255 3.705 3.960 0.001 0.000 0.246 67 G C 0.058 175.072 174.900 0.190 0.000 0.990 67 G CA -0.011 45.185 45.100 0.159 0.000 0.627 67 G HN 0.667 nan 8.290 nan 0.000 0.522 68 K N 1.027 121.574 120.400 0.244 0.000 2.412 68 K HA 0.550 4.870 4.320 0.001 0.000 0.281 68 K C 0.250 177.067 176.600 0.361 0.000 1.027 68 K CA 0.700 57.162 56.287 0.293 0.000 0.989 68 K CB 1.076 33.789 32.500 0.356 0.000 0.935 68 K HN 0.784 nan 8.250 nan 0.000 0.475 69 A N 1.833 124.828 122.820 0.292 0.000 2.427 69 A HA 0.621 4.942 4.320 0.001 0.000 0.298 69 A C -1.046 176.692 177.584 0.257 0.000 1.036 69 A CA -0.819 51.367 52.037 0.249 0.000 0.701 69 A CB 1.553 20.671 19.000 0.196 0.000 1.250 69 A HN 0.698 nan 8.150 nan 0.000 0.412 70 A N 1.756 124.732 122.820 0.260 0.000 2.362 70 A HA 0.645 4.966 4.320 0.001 0.000 0.276 70 A C 0.503 178.288 177.584 0.334 0.000 1.153 70 A CA -0.062 52.154 52.037 0.299 0.000 0.813 70 A CB 0.061 19.261 19.000 0.333 0.000 1.081 70 A HN 0.893 nan 8.150 nan 0.000 0.507 71 S N 0.800 116.628 115.700 0.213 0.000 2.616 71 S HA 0.780 5.250 4.470 0.001 0.000 0.277 71 S C -0.519 174.205 174.600 0.206 0.000 1.234 71 S CA -0.170 58.105 58.200 0.124 0.000 1.028 71 S CB 0.488 63.698 63.200 0.016 0.000 0.988 71 S HN 0.815 nan 8.310 nan 0.000 0.522 72 F N 0.335 120.374 119.950 0.150 0.000 2.685 72 F HA 0.783 5.310 4.527 0.001 0.000 0.315 72 F C -1.536 174.293 175.800 0.048 0.000 1.126 72 F CA -1.501 56.481 58.000 -0.029 0.000 0.950 72 F CB 1.080 39.998 39.000 -0.136 0.000 1.360 72 F HN 0.504 nan 8.300 nan 0.000 0.469 73 Y N 0.521 120.840 120.300 0.031 0.000 2.401 73 Y HA 0.632 5.183 4.550 0.000 0.000 0.330 73 Y C -1.589 174.243 175.900 -0.114 0.000 1.071 73 Y CA -1.016 57.118 58.100 0.057 0.000 1.049 73 Y CB 1.905 40.417 38.460 0.086 0.000 1.239 73 Y HN 1.023 nan 8.280 nan 0.000 0.437 74 T N 4.931 119.213 114.554 -0.452 0.000 2.848 74 T HA 0.714 5.065 4.350 0.001 0.000 0.285 74 T C -1.283 173.227 174.700 -0.316 0.000 0.995 74 T CA -0.347 61.490 62.100 -0.438 0.000 0.970 74 T CB 0.466 69.319 68.868 -0.025 0.000 0.976 74 T HN 0.827 nan 8.240 nan 0.000 0.441 75 S N 3.591 119.198 115.700 -0.155 0.000 2.536 75 S HA 0.950 5.420 4.470 0.001 0.000 0.298 75 S C -1.005 173.781 174.600 0.310 0.000 1.083 75 S CA -0.811 57.350 58.200 -0.064 0.000 0.995 75 S CB 1.331 64.434 63.200 -0.162 0.000 1.058 75 S HN 0.789 nan 8.310 nan 0.000 0.488 76 F N -1.735 118.275 119.950 0.100 0.000 2.678 76 F HA 0.776 5.303 4.527 0.000 0.000 0.308 76 F C -0.762 175.103 175.800 0.107 0.000 1.118 76 F CA -0.852 57.274 58.000 0.209 0.000 0.959 76 F CB 1.077 40.261 39.000 0.306 0.000 1.305 76 F HN 0.736 nan 8.300 nan 0.000 0.443 77 T N 0.414 115.121 114.554 0.254 0.000 2.856 77 T HA 0.863 5.213 4.350 0.001 0.000 0.283 77 T C -1.060 173.792 174.700 0.253 0.000 1.008 77 T CA -0.589 61.558 62.100 0.079 0.000 0.997 77 T CB 1.812 70.681 68.868 0.001 0.000 0.992 77 T HN 1.176 nan 8.240 nan 0.000 0.454 78 F N 0.845 120.802 119.950 0.011 0.000 2.645 78 F HA 0.808 5.335 4.527 0.000 0.000 0.310 78 F C -2.063 173.764 175.800 0.045 0.000 1.102 78 F CA -1.864 56.153 58.000 0.030 0.000 0.952 78 F CB 1.483 40.489 39.000 0.009 0.000 1.326 78 F HN 0.635 nan 8.300 nan 0.000 0.456 79 L N 3.848 125.243 121.223 0.286 0.000 2.345 79 L HA 0.584 4.925 4.340 0.001 0.000 0.274 79 L C -1.507 175.583 176.870 0.367 0.000 0.999 79 L CA -0.814 54.177 54.840 0.251 0.000 0.849 79 L CB 1.286 43.500 42.059 0.257 0.000 1.220 79 L HN 0.806 nan 8.230 nan 0.000 0.422 80 L N 4.819 126.273 121.223 0.385 0.000 2.328 80 L HA 0.437 4.777 4.340 0.001 0.000 0.280 80 L C -0.063 176.945 176.870 0.231 0.000 1.111 80 L CA -0.267 54.760 54.840 0.312 0.000 0.909 80 L CB 0.038 42.340 42.059 0.406 0.000 1.277 80 L HN 0.612 nan 8.230 nan 0.000 0.433 81 K N 3.453 123.984 120.400 0.218 0.000 2.379 81 K HA 0.245 4.566 4.320 0.001 0.000 0.284 81 K C -0.660 176.041 176.600 0.167 0.000 1.044 81 K CA 0.406 56.811 56.287 0.196 0.000 0.974 81 K CB 0.185 32.874 32.500 0.316 0.000 0.962 81 K HN 0.689 nan 8.250 nan 0.000 0.474 82 N N 3.168 121.920 118.700 0.086 0.000 2.399 82 N HA 0.238 4.979 4.740 0.001 0.000 0.295 82 N C -1.071 174.420 175.510 -0.031 0.000 1.048 82 N CA -0.516 52.598 53.050 0.107 0.000 0.886 82 N CB 0.866 39.430 38.487 0.128 0.000 1.185 82 N HN 0.460 nan 8.380 nan 0.000 0.487 83 Y N 0.616 120.948 120.300 0.053 0.000 2.756 83 Y HA 0.516 5.066 4.550 0.000 0.000 0.300 83 Y C 1.000 176.928 175.900 0.047 0.000 1.113 83 Y CA -0.193 57.938 58.100 0.052 0.000 1.291 83 Y CB 0.284 38.776 38.460 0.054 0.000 1.175 83 Y HN 0.752 nan 8.280 nan 0.000 0.534 84 G N -0.280 108.579 108.800 0.098 0.000 2.356 84 G HA2 0.494 4.455 3.960 0.001 0.000 0.288 84 G HA3 0.494 4.455 3.960 0.001 0.000 0.288 84 G C -1.917 172.967 174.900 -0.027 0.000 1.302 84 G CA -0.342 44.790 45.100 0.054 0.000 0.887 84 G HN 0.340 nan 8.290 nan 0.000 0.521 85 A N 0.207 122.970 122.820 -0.095 0.000 2.455 85 A HA 0.928 5.248 4.320 0.001 0.000 0.300 85 A C -2.481 174.944 177.584 -0.265 0.000 1.040 85 A CA -0.859 50.965 52.037 -0.354 0.000 0.697 85 A CB 1.232 20.090 19.000 -0.236 0.000 1.265 85 A HN 0.788 nan 8.150 nan 0.000 0.407 86 P HA 0.699 nan 4.420 nan 0.000 0.279 86 P C 0.021 177.091 177.300 -0.384 0.000 1.282 86 P CA -0.194 62.419 63.100 -0.810 0.000 0.788 86 P CB 0.762 32.291 31.700 -0.284 0.000 1.139 87 T N -4.100 110.234 114.554 -0.367 0.000 2.804 87 T HA 0.845 5.195 4.350 0.001 0.000 0.290 87 T C -1.139 173.332 174.700 -0.382 0.000 1.099 87 T CA -0.853 60.966 62.100 -0.468 0.000 1.011 87 T CB 1.457 70.235 68.868 -0.150 0.000 1.291 87 T HN 0.589 nan 8.240 nan 0.000 0.523 88 A N -0.332 122.093 122.820 -0.658 0.000 2.572 88 A HA 0.713 5.034 4.320 0.001 0.000 0.295 88 A C -0.336 177.132 177.584 -0.194 0.000 1.072 88 A CA -0.687 51.140 52.037 -0.351 0.000 0.691 88 A CB 1.411 19.943 19.000 -0.780 0.000 1.291 88 A HN 0.865 nan 8.150 nan 0.000 0.404 89 D N 0.159 120.537 120.400 -0.036 0.000 2.479 89 D HA 0.397 5.037 4.640 0.001 0.000 0.216 89 D C 0.873 177.264 176.300 0.150 0.000 1.110 89 D CA 1.402 55.445 54.000 0.072 0.000 0.841 89 D CB 1.272 42.112 40.800 0.067 0.000 1.040 89 D HN 1.269 nan 8.370 nan 0.000 0.505 90 G N 1.106 109.989 108.800 0.138 0.000 2.318 90 G HA2 0.088 4.048 3.960 0.001 0.000 0.367 90 G HA3 0.088 4.048 3.960 0.001 0.000 0.367 90 G C -1.368 173.619 174.900 0.145 0.000 1.260 90 G CA -0.386 44.831 45.100 0.196 0.000 1.055 90 G HN 0.233 nan 8.290 nan 0.000 0.484 91 L N -3.332 117.999 121.223 0.181 0.000 2.510 91 L HA 1.088 5.428 4.340 0.001 0.000 0.252 91 L C -0.196 176.810 176.870 0.228 0.000 1.091 91 L CA -0.571 54.348 54.840 0.132 0.000 0.888 91 L CB 1.569 43.632 42.059 0.007 0.000 1.507 91 L HN 2.494 nan 8.230 nan 0.000 0.407 92 A N 0.340 123.294 122.820 0.223 0.000 2.589 92 A HA 0.714 5.035 4.320 0.001 0.000 0.296 92 A C -1.835 175.923 177.584 0.289 0.000 1.062 92 A CA -0.334 51.868 52.037 0.275 0.000 0.686 92 A CB 1.307 20.404 19.000 0.162 0.000 1.282 92 A HN 0.793 nan 8.150 nan 0.000 0.404 93 F N 2.784 122.851 119.950 0.195 0.000 2.404 93 F HA 0.779 5.306 4.527 -0.000 0.000 0.339 93 F C -0.645 175.142 175.800 -0.021 0.000 1.105 93 F CA -1.060 56.893 58.000 -0.078 0.000 1.087 93 F CB 0.744 39.763 39.000 0.031 0.000 1.143 93 F HN 0.633 nan 8.300 nan 0.000 0.491 94 F N 4.132 123.386 119.950 -1.160 0.000 2.664 94 F HA 0.849 5.376 4.527 -0.000 0.000 0.317 94 F C -2.396 172.934 175.800 -0.783 0.000 1.108 94 F CA -1.740 55.833 58.000 -0.712 0.000 0.957 94 F CB 1.293 40.034 39.000 -0.432 0.000 1.365 94 F HN 0.266 nan 8.300 nan 0.000 0.475 95 L N 2.114 123.166 121.223 -0.284 0.000 2.439 95 L HA 0.882 5.222 4.340 0.001 0.000 0.270 95 L C -0.447 176.438 176.870 0.025 0.000 0.972 95 L CA -0.452 54.247 54.840 -0.235 0.000 0.836 95 L CB 1.566 43.531 42.059 -0.156 0.000 1.255 95 L HN 1.117 nan 8.230 nan 0.000 0.404 96 A N 3.596 126.455 122.820 0.065 0.000 2.564 96 A HA 1.017 5.338 4.320 0.001 0.000 0.288 96 A C -2.919 174.663 177.584 -0.003 0.000 1.164 96 A CA -1.835 50.230 52.037 0.047 0.000 0.712 96 A CB 1.486 20.529 19.000 0.072 0.000 1.303 96 A HN 0.396 nan 8.150 nan 0.000 0.418 97 P HA 0.141 nan 4.420 nan 0.000 0.267 97 P C 0.994 178.272 177.300 -0.038 0.000 1.201 97 P CA -0.082 62.998 63.100 -0.033 0.000 0.775 97 P CB 0.428 32.107 31.700 -0.035 0.000 0.854 98 V N 1.956 121.842 119.914 -0.046 0.000 2.469 98 V HA -0.262 3.858 4.120 0.001 0.000 0.251 98 V C 1.553 177.619 176.094 -0.047 0.000 1.064 98 V CA 2.602 64.873 62.300 -0.048 0.000 1.066 98 V CB -1.558 30.233 31.823 -0.053 0.000 0.667 98 V HN 0.683 nan 8.190 nan 0.000 0.461 99 D N 0.341 120.712 120.400 -0.047 0.000 2.363 99 D HA -0.029 4.611 4.640 0.001 0.000 0.220 99 D C 1.240 177.505 176.300 -0.057 0.000 0.994 99 D CA 0.666 54.637 54.000 -0.049 0.000 0.890 99 D CB -0.231 40.542 40.800 -0.044 0.000 0.906 99 D HN 0.572 nan 8.370 nan 0.000 0.530 100 S N -1.198 114.463 115.700 -0.066 0.000 2.634 100 S HA 0.486 4.956 4.470 0.001 0.000 0.261 100 S C 0.227 174.766 174.600 -0.102 0.000 1.271 100 S CA -0.762 57.382 58.200 -0.093 0.000 0.985 100 S CB 1.519 64.644 63.200 -0.126 0.000 0.968 100 S HN 0.151 nan 8.310 nan 0.000 0.568 101 S N -1.243 114.375 115.700 -0.137 0.000 2.705 101 S HA 0.509 4.980 4.470 0.001 0.000 0.280 101 S C -0.861 173.622 174.600 -0.194 0.000 1.174 101 S CA -0.534 57.584 58.200 -0.136 0.000 0.823 101 S CB 1.198 64.341 63.200 -0.094 0.000 1.162 101 S HN 1.235 nan 8.310 nan 0.000 0.487 102 V N 2.667 122.483 119.914 -0.164 0.000 2.655 102 V HA 0.372 4.493 4.120 0.001 0.000 0.300 102 V C 0.040 176.046 176.094 -0.146 0.000 1.044 102 V CA 0.931 63.126 62.300 -0.175 0.000 1.095 102 V CB 0.398 32.156 31.823 -0.108 0.000 0.952 102 V HN 0.924 nan 8.190 nan 0.000 0.485 103 K N 3.362 123.664 120.400 -0.164 0.000 2.750 103 K HA 0.433 4.753 4.320 0.001 0.000 0.272 103 K C -0.714 175.827 176.600 -0.098 0.000 0.975 103 K CA -0.896 55.305 56.287 -0.143 0.000 1.410 103 K CB 0.110 32.494 32.500 -0.193 0.000 3.286 103 K HN 0.592 nan 8.250 nan 0.000 1.039 104 D N 0.988 121.314 120.400 -0.123 0.000 2.339 104 D HA 0.110 4.750 4.640 0.001 0.000 0.245 104 D C -0.180 176.162 176.300 0.069 0.000 1.115 104 D CA 0.125 54.048 54.000 -0.127 0.000 0.917 104 D CB 0.267 40.871 40.800 -0.326 0.000 1.192 104 D HN 0.210 nan 8.370 nan 0.000 0.428 105 Y N -0.066 120.303 120.300 0.115 0.000 2.378 105 Y HA 0.549 5.100 4.550 0.001 0.000 0.351 105 Y C 1.352 177.369 175.900 0.194 0.000 1.351 105 Y CA -0.693 57.478 58.100 0.117 0.000 1.616 105 Y CB -0.579 37.919 38.460 0.064 0.000 1.622 105 Y HN 0.609 nan 8.280 nan 0.000 0.568 106 G N -0.329 108.775 108.800 0.506 0.000 2.564 106 G HA2 -0.222 3.738 3.960 0.001 0.000 0.273 106 G HA3 -0.222 3.738 3.960 0.001 0.000 0.273 106 G C 1.000 175.997 174.900 0.161 0.000 1.242 106 G CA 0.486 45.776 45.100 0.316 0.000 0.951 106 G HN 1.650 nan 8.290 nan 0.000 0.564 107 G N -0.915 107.920 108.800 0.058 0.000 2.537 107 G HA2 0.081 4.041 3.960 0.001 0.000 0.220 107 G HA3 0.081 4.041 3.960 0.001 0.000 0.220 107 G C 1.367 176.025 174.900 -0.402 0.000 1.111 107 G CA 1.638 46.682 45.100 -0.093 0.000 0.748 107 G HN 0.509 nan 8.290 nan 0.000 0.564 108 F N -0.430 119.548 119.950 0.048 0.000 2.789 108 F HA 0.336 4.863 4.527 -0.000 0.000 0.300 108 F C 1.519 177.370 175.800 0.085 0.000 1.132 108 F CA -0.179 57.830 58.000 0.015 0.000 1.404 108 F CB 0.090 39.074 39.000 -0.027 0.000 1.114 108 F HN -0.080 nan 8.300 nan 0.000 0.584 109 L N 0.216 121.534 121.223 0.157 0.000 4.001 109 L HA -0.328 4.012 4.340 0.001 0.000 0.413 109 L C 1.436 178.325 176.870 0.032 0.000 1.185 109 L CA 0.493 55.393 54.840 0.100 0.000 0.963 109 L CB -2.269 39.847 42.059 0.095 0.000 1.976 109 L HN 0.496 nan 8.230 nan 0.000 0.939 110 G N -1.063 107.764 108.800 0.046 0.000 2.189 110 G HA2 -0.343 3.617 3.960 0.001 0.000 0.267 110 G HA3 -0.343 3.617 3.960 0.001 0.000 0.267 110 G C 0.643 175.416 174.900 -0.211 0.000 0.975 110 G CA 0.597 45.661 45.100 -0.060 0.000 0.644 110 G HN 0.432 nan 8.290 nan 0.000 0.537 111 L N -1.937 119.148 121.223 -0.230 0.000 2.515 111 L HA 0.485 4.825 4.340 0.001 0.000 0.223 111 L C 0.691 177.101 176.870 -0.767 0.000 1.079 111 L CA 0.202 54.687 54.840 -0.591 0.000 0.857 111 L CB 0.164 41.756 42.059 -0.779 0.000 1.050 111 L HN 0.161 nan 8.230 nan 0.000 0.476 112 F N -0.800 119.094 119.950 -0.093 0.000 2.593 112 F HA 0.519 5.046 4.527 0.000 0.000 0.320 112 F C 0.170 175.782 175.800 -0.314 0.000 1.060 112 F CA -1.077 56.837 58.000 -0.143 0.000 0.940 112 F CB 1.088 40.057 39.000 -0.051 0.000 1.268 112 F HN -0.302 nan 8.300 nan 0.000 0.475 113 R N 0.471 120.855 120.500 -0.195 0.000 2.486 113 R HA 0.198 4.538 4.340 0.001 0.000 0.286 113 R C 0.927 176.881 176.300 -0.577 0.000 0.999 113 R CA -0.736 55.151 56.100 -0.356 0.000 0.993 113 R CB 0.944 31.129 30.300 -0.191 0.000 1.084 113 R HN 0.757 nan 8.270 nan 0.000 0.487 114 H N 2.951 121.545 119.070 -0.792 0.000 2.353 114 H HA -0.164 4.392 4.556 0.001 0.000 0.298 114 H C 1.520 176.742 175.328 -0.177 0.000 1.103 114 H CA 2.344 58.004 56.048 -0.647 0.000 1.293 114 H CB 0.474 30.053 29.762 -0.304 0.000 1.372 114 H HN 0.645 nan 8.280 nan 0.000 0.501 115 E N 0.220 120.461 120.200 0.069 0.000 2.347 115 E HA -0.081 4.269 4.350 0.001 0.000 0.196 115 E C 1.296 177.930 176.600 0.056 0.000 1.008 115 E CA 1.553 58.010 56.400 0.095 0.000 0.852 115 E CB -0.406 29.312 29.700 0.030 0.000 0.783 115 E HN 0.563 nan 8.360 nan 0.000 0.505 116 T N -3.698 110.851 114.554 -0.009 0.000 3.111 116 T HA 0.608 4.958 4.350 0.001 0.000 0.284 116 T C 1.627 176.311 174.700 -0.027 0.000 0.983 116 T CA 0.172 62.273 62.100 0.001 0.000 0.900 116 T CB 0.618 69.489 68.868 0.005 0.000 1.132 116 T HN 0.174 nan 8.240 nan 0.000 0.531 117 A N 1.774 124.518 122.820 -0.125 0.000 1.940 117 A HA 0.330 4.650 4.320 0.001 0.000 0.219 117 A C 2.410 179.745 177.584 -0.415 0.000 1.176 117 A CA 1.585 53.424 52.037 -0.329 0.000 0.631 117 A CB -0.998 17.694 19.000 -0.514 0.000 0.814 117 A HN 0.846 nan 8.150 nan 0.000 0.446 118 A N -1.349 121.357 122.820 -0.190 0.000 2.307 118 A HA 0.236 4.557 4.320 0.001 0.000 0.218 118 A C 0.434 178.014 177.584 -0.007 0.000 1.228 118 A CA 0.255 52.263 52.037 -0.049 0.000 0.857 118 A CB -0.051 19.058 19.000 0.183 0.000 0.897 118 A HN 0.307 nan 8.150 nan 0.000 0.495 119 D N 0.189 120.581 120.400 -0.012 0.000 2.454 119 D HA 0.321 4.961 4.640 0.001 0.000 0.225 119 D C -2.065 174.246 176.300 0.018 0.000 1.081 119 D CA -1.901 52.108 54.000 0.014 0.000 0.864 119 D CB 1.526 42.342 40.800 0.027 0.000 1.040 119 D HN 0.001 nan 8.370 nan 0.000 0.517 120 P HA -0.116 nan 4.420 nan 0.000 0.222 120 P C 1.287 178.610 177.300 0.037 0.000 1.147 120 P CA 0.795 63.915 63.100 0.032 0.000 0.790 120 P CB 0.204 31.920 31.700 0.027 0.000 0.780 121 S N -1.184 114.534 115.700 0.030 0.000 2.481 121 S HA -0.006 4.465 4.470 0.001 0.000 0.231 121 S C 1.510 176.126 174.600 0.027 0.000 0.996 121 S CA 0.646 58.862 58.200 0.027 0.000 0.942 121 S CB -0.629 62.585 63.200 0.022 0.000 0.768 121 S HN 0.048 nan 8.310 nan 0.000 0.520 122 K N 1.503 121.921 120.400 0.030 0.000 2.358 122 K HA 0.341 4.661 4.320 0.001 0.000 0.197 122 K C -0.280 176.338 176.600 0.029 0.000 1.025 122 K CA 0.028 56.330 56.287 0.024 0.000 1.104 122 K CB -0.019 32.494 32.500 0.021 0.000 0.855 122 K HN 0.446 nan 8.250 nan 0.000 0.531 123 N N 1.196 119.926 118.700 0.049 0.000 2.262 123 N HA 0.230 4.970 4.740 0.001 0.000 0.295 123 N C -0.855 174.682 175.510 0.044 0.000 1.161 123 N CA -0.437 52.647 53.050 0.056 0.000 0.767 123 N CB 1.943 40.528 38.487 0.163 0.000 1.499 123 N HN -0.100 nan 8.380 nan 0.000 0.476 124 Q N 1.221 121.027 119.800 0.010 0.000 2.891 124 Q HA 0.444 4.784 4.340 0.001 0.000 0.242 124 Q C -1.586 174.404 176.000 -0.018 0.000 0.959 124 Q CA -0.372 55.439 55.803 0.012 0.000 0.707 124 Q CB 2.073 30.818 28.738 0.012 0.000 1.283 124 Q HN 0.337 nan 8.270 nan 0.000 0.480 125 V N 1.387 121.301 119.914 -0.000 0.000 2.924 125 V HA 0.525 4.646 4.120 0.001 0.000 0.300 125 V C -1.783 174.334 176.094 0.038 0.000 1.227 125 V CA -0.551 61.732 62.300 -0.029 0.000 0.954 125 V CB 2.446 34.153 31.823 -0.193 0.000 1.055 125 V HN 0.317 nan 8.190 nan 0.000 0.429 126 V N 5.786 125.727 119.914 0.045 0.000 2.487 126 V HA 0.983 5.103 4.120 0.001 0.000 0.298 126 V C 0.233 176.382 176.094 0.091 0.000 1.028 126 V CA 0.316 62.664 62.300 0.079 0.000 0.860 126 V CB 1.430 33.298 31.823 0.074 0.000 0.991 126 V HN 1.361 nan 8.190 nan 0.000 0.427 127 A N 4.304 127.196 122.820 0.119 0.000 2.539 127 A HA 0.883 5.203 4.320 0.001 0.000 0.296 127 A C -1.350 176.314 177.584 0.133 0.000 1.073 127 A CA -0.568 51.547 52.037 0.131 0.000 0.700 127 A CB 2.197 21.268 19.000 0.117 0.000 1.296 127 A HN 0.585 nan 8.150 nan 0.000 0.405 128 V N 2.668 122.681 119.914 0.166 0.000 2.334 128 V HA 0.384 4.504 4.120 0.001 0.000 0.281 128 V C -0.041 175.978 176.094 -0.125 0.000 1.016 128 V CA -0.280 62.045 62.300 0.042 0.000 0.832 128 V CB 1.002 32.923 31.823 0.165 0.000 0.999 128 V HN 0.991 nan 8.190 nan 0.000 0.439 129 E N 4.455 124.505 120.200 -0.249 0.000 2.202 129 E HA 0.634 4.984 4.350 0.001 0.000 0.272 129 E C -1.542 174.692 176.600 -0.611 0.000 0.951 129 E CA -0.724 55.525 56.400 -0.251 0.000 0.813 129 E CB 1.740 31.416 29.700 -0.041 0.000 1.151 129 E HN 0.422 nan 8.360 nan 0.000 0.398 130 F N 1.631 121.541 119.950 -0.067 0.000 2.451 130 F HA 0.207 4.735 4.527 0.002 0.000 0.367 130 F C -0.279 175.601 175.800 0.133 0.000 1.100 130 F CA -0.994 56.893 58.000 -0.189 0.000 1.171 130 F CB 1.104 39.897 39.000 -0.344 0.000 1.405 130 F HN 0.439 nan 8.300 nan 0.000 0.482 131 D N 1.891 122.371 120.400 0.135 0.000 2.347 131 D HA 0.087 4.728 4.640 0.001 0.000 0.235 131 D C 1.143 177.537 176.300 0.156 0.000 1.149 131 D CA 0.055 54.082 54.000 0.044 0.000 0.850 131 D CB 1.382 41.963 40.800 -0.365 0.000 1.061 131 D HN 0.552 nan 8.370 nan 0.000 0.487 132 T N 0.693 115.398 114.554 0.252 0.000 3.129 132 T HA 0.051 4.401 4.350 0.001 0.000 0.251 132 T C 0.643 175.594 174.700 0.419 0.000 1.117 132 T CA -0.461 61.774 62.100 0.225 0.000 1.034 132 T CB 0.116 69.130 68.868 0.243 0.000 0.968 132 T HN 0.391 nan 8.240 nan 0.000 0.526 133 W N 1.740 123.118 121.300 0.131 0.000 2.683 133 W HA 0.528 5.188 4.660 0.000 0.000 0.329 133 W C -1.694 174.927 176.519 0.170 0.000 1.037 133 W CA -1.810 55.623 57.345 0.146 0.000 1.232 133 W CB 1.301 30.826 29.460 0.107 0.000 1.390 133 W HN -0.024 nan 8.180 nan 0.000 0.465 134 I N 5.774 126.032 120.570 -0.520 0.000 2.389 134 I HA -0.041 4.130 4.170 0.001 0.000 0.295 134 I C -0.304 175.631 176.117 -0.304 0.000 1.117 134 I CA 0.297 61.408 61.300 -0.316 0.000 1.317 134 I CB -0.168 37.625 38.000 -0.346 0.000 1.431 134 I HN 0.218 nan 8.210 nan 0.000 0.521 135 N N 5.837 124.550 118.700 0.021 0.000 2.462 135 N HA 0.166 4.906 4.740 0.001 0.000 0.242 135 N C 0.637 176.104 175.510 -0.071 0.000 1.010 135 N CA -0.487 52.608 53.050 0.075 0.000 0.939 135 N CB 1.167 39.783 38.487 0.216 0.000 1.127 135 N HN 0.273 nan 8.380 nan 0.000 0.509 136 K N 0.980 121.305 120.400 -0.126 0.000 2.283 136 K HA -0.064 4.256 4.320 0.001 0.000 0.202 136 K C 0.642 177.110 176.600 -0.221 0.000 1.048 136 K CA 0.867 57.063 56.287 -0.152 0.000 0.948 136 K CB 0.107 32.530 32.500 -0.127 0.000 0.742 136 K HN 0.558 nan 8.250 nan 0.000 0.458 137 D N -0.683 119.485 120.400 -0.387 0.000 2.133 137 D HA -0.205 4.435 4.640 0.001 0.000 0.195 137 D C 0.956 176.813 176.300 -0.738 0.000 0.997 137 D CA 1.251 54.811 54.000 -0.733 0.000 0.840 137 D CB -0.153 39.891 40.800 -1.260 0.000 0.947 137 D HN 0.450 nan 8.370 nan 0.000 0.452 138 W N 0.593 121.849 121.300 -0.074 0.000 3.239 138 W HA 0.217 4.877 4.660 -0.000 0.000 0.368 138 W C 0.147 176.603 176.519 -0.104 0.000 1.154 138 W CA -0.831 56.449 57.345 -0.109 0.000 1.860 138 W CB 0.052 29.409 29.460 -0.171 0.000 1.094 138 W HN -0.188 nan 8.180 nan 0.000 0.643 139 N N 1.412 120.120 118.700 0.014 0.000 2.735 139 N HA -0.164 4.576 4.740 0.001 0.000 0.248 139 N C -0.870 174.588 175.510 -0.085 0.000 1.083 139 N CA 1.316 54.340 53.050 -0.044 0.000 0.703 139 N CB -1.490 36.979 38.487 -0.029 0.000 1.005 139 N HN 0.208 nan 8.380 nan 0.000 0.550 140 D N 1.233 121.586 120.400 -0.080 0.000 2.455 140 D HA 0.109 4.750 4.640 0.001 0.000 0.241 140 D C -1.557 174.524 176.300 -0.365 0.000 1.138 140 D CA -0.454 53.425 54.000 -0.203 0.000 0.877 140 D CB 0.450 41.227 40.800 -0.039 0.000 1.187 140 D HN 0.221 nan 8.370 nan 0.000 0.451 141 P HA 0.058 nan 4.420 nan 0.000 0.269 141 P C -2.292 174.542 177.300 -0.777 0.000 1.217 141 P CA -1.051 61.635 63.100 -0.690 0.000 0.783 141 P CB -0.106 31.127 31.700 -0.779 0.000 0.898 142 P HA 0.083 nan 4.420 nan 0.000 0.246 142 P C -1.058 176.059 177.300 -0.306 0.000 1.686 142 P CA 0.330 63.178 63.100 -0.419 0.000 0.867 142 P CB -0.944 30.624 31.700 -0.220 0.000 1.733 143 Y N -4.234 116.097 120.300 0.052 0.000 2.677 143 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 143 Y C -2.998 173.043 175.900 0.234 0.000 1.196 143 Y CA -3.938 54.226 58.100 0.107 0.000 1.059 143 Y CB -0.528 37.996 38.460 0.107 0.000 1.315 143 Y HN -0.314 nan 8.280 nan 0.000 0.455 144 P HA 0.081 nan 4.420 nan 0.000 0.263 144 P C -0.733 176.925 177.300 0.597 0.000 1.175 144 P CA 1.017 64.298 63.100 0.302 0.000 0.761 144 P CB 0.149 31.780 31.700 -0.115 0.000 0.794 145 H N 0.931 120.296 119.070 0.492 0.000 2.990 145 H HA 0.579 5.136 4.556 0.001 0.000 0.343 145 H C -1.048 174.412 175.328 0.219 0.000 1.270 145 H CA -1.091 55.198 56.048 0.402 0.000 1.118 145 H CB 0.702 30.666 29.762 0.338 0.000 1.861 145 H HN 0.162 nan 8.280 nan 0.000 0.544 146 I N 0.551 121.175 120.570 0.090 0.000 2.441 146 I HA 0.584 4.754 4.170 0.001 0.000 0.295 146 I C 0.412 176.498 176.117 -0.052 0.000 0.994 146 I CA -0.367 60.798 61.300 -0.224 0.000 1.144 146 I CB 2.042 39.853 38.000 -0.315 0.000 1.314 146 I HN 0.819 nan 8.210 nan 0.000 0.445 147 G N 5.741 114.470 108.800 -0.119 0.000 2.660 147 G HA2 0.750 4.710 3.960 0.001 0.000 0.294 147 G HA3 0.750 4.710 3.960 0.001 0.000 0.294 147 G C -1.391 173.481 174.900 -0.047 0.000 1.369 147 G CA -0.493 44.606 45.100 -0.000 0.000 0.912 147 G HN 0.425 nan 8.290 nan 0.000 0.479 148 I N 1.356 121.911 120.570 -0.024 0.000 2.389 148 I HA 0.270 4.440 4.170 0.001 0.000 0.288 148 I C -1.126 174.989 176.117 -0.003 0.000 0.999 148 I CA -0.769 60.530 61.300 -0.002 0.000 1.129 148 I CB 1.999 40.003 38.000 0.007 0.000 1.288 148 I HN 0.211 nan 8.210 nan 0.000 0.444 149 D N 6.729 127.157 120.400 0.047 0.000 2.303 149 D HA 0.352 4.992 4.640 0.001 0.000 0.236 149 D C -0.543 175.818 176.300 0.101 0.000 1.068 149 D CA -0.147 53.896 54.000 0.072 0.000 0.830 149 D CB 2.462 43.354 40.800 0.155 0.000 1.109 149 D HN 0.025 nan 8.370 nan 0.000 0.496 150 V N 3.924 123.884 119.914 0.076 0.000 2.326 150 V HA 0.178 4.299 4.120 0.001 0.000 0.281 150 V C 0.251 176.404 176.094 0.099 0.000 1.015 150 V CA -0.825 61.528 62.300 0.088 0.000 0.823 150 V CB 0.821 32.686 31.823 0.071 0.000 1.009 150 V HN 0.518 nan 8.190 nan 0.000 0.436 151 N N 1.857 120.648 118.700 0.151 0.000 2.713 151 N HA -0.187 4.553 4.740 0.001 0.000 0.251 151 N C 0.032 175.654 175.510 0.187 0.000 1.117 151 N CA 1.653 54.807 53.050 0.174 0.000 0.770 151 N CB -0.761 37.781 38.487 0.092 0.000 1.137 151 N HN 0.840 nan 8.380 nan 0.000 0.566 152 S N -1.344 114.431 115.700 0.124 0.000 2.552 152 S HA 0.495 4.965 4.470 0.001 0.000 0.272 152 S C 0.197 174.416 174.600 -0.635 0.000 1.150 152 S CA -0.703 57.337 58.200 -0.268 0.000 0.849 152 S CB 0.853 63.964 63.200 -0.147 0.000 1.113 152 S HN -0.006 nan 8.310 nan 0.000 0.458 153 I N 3.544 123.396 120.570 -1.196 0.000 3.291 153 I HA 0.313 4.483 4.170 0.001 0.000 0.279 153 I C 0.018 175.910 176.117 -0.375 0.000 1.294 153 I CA 0.744 61.473 61.300 -0.951 0.000 1.428 153 I CB 0.066 37.314 38.000 -1.254 0.000 1.070 153 I HN 0.460 nan 8.210 nan 0.000 0.478 154 V N 2.013 121.780 119.914 -0.246 0.000 2.372 154 V HA 0.213 4.334 4.120 0.001 0.000 0.261 154 V C 0.683 176.733 176.094 -0.074 0.000 1.055 154 V CA -0.461 61.793 62.300 -0.077 0.000 0.930 154 V CB 0.049 31.857 31.823 -0.025 0.000 1.031 154 V HN 0.218 nan 8.190 nan 0.000 0.479 155 S N 3.537 119.209 115.700 -0.046 0.000 2.549 155 S HA 0.053 4.523 4.470 0.001 0.000 0.286 155 S C 1.405 175.962 174.600 -0.072 0.000 1.314 155 S CA -0.279 57.895 58.200 -0.042 0.000 1.062 155 S CB 1.419 64.613 63.200 -0.009 0.000 0.865 155 S HN 0.795 nan 8.310 nan 0.000 0.498 156 V N -0.038 119.810 119.914 -0.110 0.000 2.970 156 V HA 0.409 4.529 4.120 0.001 0.000 0.260 156 V C 0.635 176.563 176.094 -0.276 0.000 1.100 156 V CA 0.978 63.172 62.300 -0.176 0.000 1.122 156 V CB -1.492 30.202 31.823 -0.215 0.000 0.721 156 V HN 0.912 nan 8.190 nan 0.000 0.483 157 A N -0.045 122.637 122.820 -0.231 0.000 2.577 157 A HA 0.732 5.053 4.320 0.001 0.000 0.297 157 A C -0.299 177.260 177.584 -0.042 0.000 1.060 157 A CA 0.186 52.129 52.037 -0.157 0.000 0.697 157 A CB 1.312 20.167 19.000 -0.242 0.000 1.281 157 A HN 0.769 nan 8.150 nan 0.000 0.402 158 T N -1.613 112.956 114.554 0.024 0.000 2.841 158 T HA 0.884 5.235 4.350 0.001 0.000 0.296 158 T C -0.434 174.349 174.700 0.137 0.000 1.166 158 T CA -0.351 61.805 62.100 0.094 0.000 1.007 158 T CB 1.920 70.857 68.868 0.115 0.000 1.253 158 T HN 1.551 nan 8.240 nan 0.000 0.511 159 T N -0.223 114.443 114.554 0.187 0.000 2.900 159 T HA 0.549 4.900 4.350 0.001 0.000 0.303 159 T C -0.861 173.979 174.700 0.232 0.000 1.142 159 T CA -0.835 61.375 62.100 0.185 0.000 1.007 159 T CB 1.859 70.824 68.868 0.163 0.000 1.156 159 T HN 0.911 nan 8.240 nan 0.000 0.490 160 R N 1.973 122.534 120.500 0.102 0.000 2.537 160 R HA 0.232 4.572 4.340 0.001 0.000 0.280 160 R C -1.207 175.242 176.300 0.248 0.000 1.058 160 R CA -0.325 55.744 56.100 -0.053 0.000 1.057 160 R CB 0.357 30.389 30.300 -0.447 0.000 0.973 160 R HN 0.559 nan 8.270 nan 0.000 0.438 161 W N 5.596 126.907 121.300 0.019 0.000 2.318 161 W HA 0.258 4.919 4.660 0.001 0.000 0.315 161 W C -0.860 175.651 176.519 -0.014 0.000 1.033 161 W CA -1.345 55.915 57.345 -0.140 0.000 1.275 161 W CB 0.633 29.985 29.460 -0.180 0.000 1.250 161 W HN 0.668 nan 8.180 nan 0.000 0.421 162 E N 3.610 123.986 120.200 0.293 0.000 2.414 162 E HA -0.098 4.252 4.350 0.001 0.000 0.263 162 E C 1.158 177.640 176.600 -0.197 0.000 1.000 162 E CA 0.319 56.759 56.400 0.067 0.000 0.914 162 E CB 0.868 30.653 29.700 0.141 0.000 0.948 162 E HN 0.556 nan 8.360 nan 0.000 0.444 163 N N 2.574 121.191 118.700 -0.139 0.000 2.091 163 N HA -0.214 4.527 4.740 0.001 0.000 0.193 163 N C 0.830 176.235 175.510 -0.175 0.000 1.021 163 N CA 0.959 53.913 53.050 -0.160 0.000 0.862 163 N CB 0.029 38.563 38.487 0.078 0.000 1.018 163 N HN 0.443 nan 8.380 nan 0.000 0.429 164 D N 0.282 120.618 120.400 -0.107 0.000 2.312 164 D HA -0.066 4.575 4.640 0.001 0.000 0.211 164 D C 1.011 177.192 176.300 -0.198 0.000 0.964 164 D CA 0.817 54.758 54.000 -0.098 0.000 0.877 164 D CB -0.043 40.726 40.800 -0.053 0.000 0.924 164 D HN 0.291 nan 8.370 nan 0.000 0.515 165 D N 0.112 120.321 120.400 -0.319 0.000 2.269 165 D HA 0.048 4.689 4.640 0.001 0.000 0.220 165 D C 2.065 178.069 176.300 -0.493 0.000 0.962 165 D CA 0.548 54.277 54.000 -0.452 0.000 0.884 165 D CB -0.010 40.551 40.800 -0.397 0.000 1.023 165 D HN 0.034 nan 8.370 nan 0.000 0.484 166 A N 0.535 122.719 122.820 -1.060 0.000 1.908 166 A HA -0.189 4.131 4.320 0.001 0.000 0.218 166 A C 1.181 178.190 177.584 -0.958 0.000 1.181 166 A CA 1.359 52.384 52.037 -1.686 0.000 0.627 166 A CB -0.738 16.991 19.000 -2.119 0.000 0.818 166 A HN 0.275 nan 8.150 nan 0.000 0.445 167 Y N -0.789 119.330 120.300 -0.302 0.000 2.636 167 Y HA 0.379 4.930 4.550 0.001 0.000 0.260 167 Y C 1.999 177.848 175.900 -0.085 0.000 1.177 167 Y CA -0.544 57.472 58.100 -0.140 0.000 1.209 167 Y CB -0.488 37.914 38.460 -0.096 0.000 1.166 167 Y HN 0.231 nan 8.280 nan 0.000 0.531 168 G N -0.926 107.862 108.800 -0.020 0.000 2.813 168 G HA2 -0.018 3.943 3.960 0.001 0.000 0.209 168 G HA3 -0.018 3.943 3.960 0.001 0.000 0.209 168 G C 0.845 175.765 174.900 0.034 0.000 1.150 168 G CA 0.499 45.598 45.100 -0.002 0.000 0.785 168 G HN 0.171 nan 8.290 nan 0.000 0.535 169 S N -0.469 115.271 115.700 0.067 0.000 3.581 169 S HA -0.172 4.298 4.470 0.001 0.000 0.354 169 S C 0.646 175.302 174.600 0.094 0.000 1.059 169 S CA 0.660 58.912 58.200 0.087 0.000 1.060 169 S CB -1.583 61.643 63.200 0.043 0.000 0.908 169 S HN 0.519 nan 8.310 nan 0.000 0.475 170 S N 0.295 116.072 115.700 0.127 0.000 2.651 170 S HA 0.642 5.113 4.470 0.001 0.000 0.291 170 S C 0.542 175.202 174.600 0.099 0.000 1.141 170 S CA -0.860 57.419 58.200 0.131 0.000 1.027 170 S CB 1.027 64.339 63.200 0.186 0.000 1.043 170 S HN 0.397 nan 8.310 nan 0.000 0.530 171 I N 1.945 122.527 120.570 0.020 0.000 2.588 171 I HA 0.332 4.502 4.170 0.001 0.000 0.283 171 I C 0.444 176.393 176.117 -0.280 0.000 1.119 171 I CA -0.011 61.217 61.300 -0.120 0.000 1.419 171 I CB 0.444 38.405 38.000 -0.065 0.000 1.394 171 I HN 0.637 nan 8.210 nan 0.000 0.562 172 A N 4.777 127.204 122.820 -0.654 0.000 2.374 172 A HA 0.787 5.107 4.320 0.001 0.000 0.317 172 A C -0.453 176.658 177.584 -0.788 0.000 1.094 172 A CA -0.485 50.960 52.037 -0.987 0.000 0.765 172 A CB 1.413 19.517 19.000 -1.493 0.000 1.268 172 A HN 0.620 nan 8.150 nan 0.000 0.438 173 T N 1.455 115.667 114.554 -0.571 0.000 2.792 173 T HA 0.663 5.014 4.350 0.001 0.000 0.280 173 T C -0.147 174.319 174.700 -0.390 0.000 0.990 173 T CA 0.040 61.899 62.100 -0.402 0.000 0.960 173 T CB 1.404 70.127 68.868 -0.243 0.000 0.939 173 T HN 1.175 nan 8.240 nan 0.000 0.439 174 A N 3.159 125.651 122.820 -0.546 0.000 2.350 174 A HA 0.734 5.055 4.320 0.001 0.000 0.324 174 A C -0.831 176.466 177.584 -0.479 0.000 1.118 174 A CA -0.753 50.987 52.037 -0.495 0.000 0.783 174 A CB 0.899 19.429 19.000 -0.784 0.000 1.236 174 A HN 0.909 nan 8.150 nan 0.000 0.457 175 H N 1.748 120.797 119.070 -0.036 0.000 2.658 175 H HA 0.476 5.032 4.556 0.000 0.000 0.337 175 H C -1.295 174.139 175.328 0.177 0.000 1.009 175 H CA -0.155 55.984 56.048 0.152 0.000 1.231 175 H CB 1.590 31.488 29.762 0.226 0.000 1.508 175 H HN 0.525 nan 8.280 nan 0.000 0.517 176 I N 3.078 123.838 120.570 0.318 0.000 2.436 176 I HA 0.184 4.354 4.170 0.001 0.000 0.289 176 I C 0.074 176.402 176.117 0.351 0.000 1.010 176 I CA -0.567 60.906 61.300 0.289 0.000 1.098 176 I CB 2.063 40.203 38.000 0.233 0.000 1.266 176 I HN 0.505 nan 8.210 nan 0.000 0.434 177 T N 2.174 116.866 114.554 0.230 0.000 2.876 177 T HA 0.559 4.909 4.350 0.001 0.000 0.289 177 T C -1.175 173.465 174.700 -0.100 0.000 1.014 177 T CA -0.798 61.359 62.100 0.095 0.000 0.986 177 T CB 1.989 70.885 68.868 0.046 0.000 1.021 177 T HN 0.378 nan 8.240 nan 0.000 0.458 178 Y N 1.846 121.795 120.300 -0.584 0.000 2.338 178 Y HA 0.501 5.050 4.550 -0.001 0.000 0.333 178 Y C -1.209 174.478 175.900 -0.354 0.000 0.968 178 Y CA -1.385 56.353 58.100 -0.603 0.000 1.123 178 Y CB 1.724 39.483 38.460 -1.169 0.000 1.165 178 Y HN 0.838 nan 8.280 nan 0.000 0.452 179 D N 4.740 124.686 120.400 -0.756 0.000 2.373 179 D HA 0.343 4.984 4.640 0.001 0.000 0.227 179 D C 0.375 176.136 176.300 -0.899 0.000 1.091 179 D CA 0.155 53.809 54.000 -0.577 0.000 0.840 179 D CB 1.841 42.438 40.800 -0.338 0.000 1.060 179 D HN 0.793 nan 8.370 nan 0.000 0.502 180 A N 4.483 126.929 122.820 -0.624 0.000 2.168 180 A HA -0.073 4.247 4.320 0.001 0.000 0.215 180 A C 1.867 179.342 177.584 -0.183 0.000 1.152 180 A CA 0.740 52.550 52.037 -0.378 0.000 0.716 180 A CB 0.082 19.083 19.000 0.002 0.000 0.794 180 A HN 0.449 nan 8.150 nan 0.000 0.465 181 R N 0.251 120.648 120.500 -0.171 0.000 2.075 181 R HA -0.002 4.338 4.340 0.001 0.000 0.220 181 R C 2.228 178.460 176.300 -0.113 0.000 1.118 181 R CA 1.622 57.662 56.100 -0.099 0.000 0.986 181 R CB -0.461 29.795 30.300 -0.073 0.000 0.884 181 R HN 0.561 nan 8.270 nan 0.000 0.439 182 S N 0.430 116.037 115.700 -0.156 0.000 2.575 182 S HA 0.124 4.594 4.470 0.001 0.000 0.215 182 S C -0.099 174.423 174.600 -0.131 0.000 0.966 182 S CA -0.350 57.774 58.200 -0.127 0.000 0.911 182 S CB 0.167 63.296 63.200 -0.118 0.000 0.780 182 S HN 0.061 nan 8.310 nan 0.000 0.514 183 K N 0.621 120.903 120.400 -0.197 0.000 3.162 183 K HA -0.131 4.190 4.320 0.001 0.000 0.268 183 K C -0.692 175.896 176.600 -0.019 0.000 1.062 183 K CA 0.540 56.770 56.287 -0.093 0.000 0.769 183 K CB -2.754 29.767 32.500 0.035 0.000 1.274 183 K HN 0.608 nan 8.250 nan 0.000 0.478 184 I N 0.821 121.292 120.570 -0.165 0.000 2.433 184 I HA 0.311 4.482 4.170 0.001 0.000 0.292 184 I C -0.065 176.084 176.117 0.054 0.000 1.001 184 I CA -1.310 59.964 61.300 -0.043 0.000 1.119 184 I CB 1.530 39.477 38.000 -0.089 0.000 1.289 184 I HN 0.027 nan 8.210 nan 0.000 0.438 185 L N 6.336 127.667 121.223 0.181 0.000 2.305 185 L HA 0.559 4.899 4.340 0.001 0.000 0.284 185 L C -0.508 176.449 176.870 0.145 0.000 1.013 185 L CA 0.304 55.276 54.840 0.220 0.000 0.819 185 L CB 1.670 43.885 42.059 0.260 0.000 1.227 185 L HN 0.503 nan 8.230 nan 0.000 0.417 186 T N 4.167 118.791 114.554 0.117 0.000 2.841 186 T HA 0.677 5.027 4.350 0.001 0.000 0.283 186 T C -0.957 173.825 174.700 0.136 0.000 1.000 186 T CA -0.434 61.728 62.100 0.104 0.000 0.977 186 T CB 1.711 70.612 68.868 0.056 0.000 0.979 186 T HN 0.291 nan 8.240 nan 0.000 0.446 187 V N 4.002 123.996 119.914 0.134 0.000 2.495 187 V HA 0.659 4.780 4.120 0.001 0.000 0.298 187 V C -0.831 175.354 176.094 0.152 0.000 1.031 187 V CA -0.890 61.503 62.300 0.156 0.000 0.871 187 V CB 1.641 33.537 31.823 0.122 0.000 0.988 187 V HN 0.693 nan 8.190 nan 0.000 0.432 188 L N 5.897 127.227 121.223 0.178 0.000 2.381 188 L HA 0.782 5.123 4.340 0.001 0.000 0.274 188 L C -1.294 175.683 176.870 0.179 0.000 0.988 188 L CA -0.419 54.524 54.840 0.172 0.000 0.824 188 L CB 1.605 43.749 42.059 0.143 0.000 1.263 188 L HN 0.638 nan 8.230 nan 0.000 0.410 189 L N 4.297 125.638 121.223 0.197 0.000 2.349 189 L HA 0.778 5.118 4.340 0.001 0.000 0.278 189 L C -0.920 176.053 176.870 0.172 0.000 0.996 189 L CA 0.295 55.221 54.840 0.144 0.000 0.825 189 L CB 1.975 44.145 42.059 0.185 0.000 1.243 189 L HN 0.698 nan 8.230 nan 0.000 0.412 190 S N 3.884 119.574 115.700 -0.017 0.000 2.526 190 S HA 0.664 5.134 4.470 0.001 0.000 0.293 190 S C -1.360 173.104 174.600 -0.227 0.000 1.092 190 S CA -0.374 57.823 58.200 -0.005 0.000 0.980 190 S CB 1.239 64.445 63.200 0.011 0.000 1.048 190 S HN 0.418 nan 8.310 nan 0.000 0.483 191 Y N 1.042 121.370 120.300 0.047 0.000 2.364 191 Y HA 0.306 4.856 4.550 0.000 0.000 0.340 191 Y C 1.531 177.407 175.900 -0.039 0.000 0.975 191 Y CA -0.807 57.300 58.100 0.012 0.000 1.089 191 Y CB 1.204 39.711 38.460 0.078 0.000 1.192 191 Y HN 0.792 nan 8.280 nan 0.000 0.454 192 E N 1.049 121.261 120.200 0.019 0.000 2.068 192 E HA -0.268 4.082 4.350 0.001 0.000 0.207 192 E C 0.327 176.728 176.600 -0.331 0.000 1.032 192 E CA 1.884 58.179 56.400 -0.175 0.000 0.839 192 E CB -0.010 29.555 29.700 -0.223 0.000 0.758 192 E HN 0.599 nan 8.360 nan 0.000 0.457 193 H N -1.183 117.937 119.070 0.084 0.000 2.502 193 H HA 0.375 4.932 4.556 0.001 0.000 0.268 193 H C 0.125 175.489 175.328 0.060 0.000 1.177 193 H CA 0.400 56.482 56.048 0.057 0.000 0.961 193 H CB 0.524 30.309 29.762 0.039 0.000 1.737 193 H HN 0.201 nan 8.280 nan 0.000 0.569 194 G N 0.235 109.113 108.800 0.130 0.000 3.262 194 G HA2 0.413 4.373 3.960 0.001 0.000 0.229 194 G HA3 0.413 4.373 3.960 0.001 0.000 0.229 194 G C -0.184 174.764 174.900 0.081 0.000 1.280 194 G CA -0.990 44.178 45.100 0.112 0.000 0.951 194 G HN 0.283 nan 8.290 nan 0.000 0.589 195 R N -0.530 120.000 120.500 0.050 0.000 2.543 195 R HA 0.586 4.927 4.340 0.001 0.000 0.268 195 R C -1.257 175.029 176.300 -0.023 0.000 1.067 195 R CA -0.567 55.505 56.100 -0.047 0.000 1.142 195 R CB 0.934 31.127 30.300 -0.179 0.000 1.110 195 R HN 0.298 nan 8.270 nan 0.000 0.549 196 D N -0.143 120.180 120.400 -0.128 0.000 2.340 196 D HA 0.297 4.937 4.640 0.001 0.000 0.243 196 D C -0.985 175.161 176.300 -0.257 0.000 0.988 196 D CA -0.243 53.727 54.000 -0.049 0.000 0.959 196 D CB 1.414 42.218 40.800 0.007 0.000 1.226 196 D HN 0.429 nan 8.370 nan 0.000 0.509 197 Y N -0.026 120.347 120.300 0.121 0.000 2.391 197 Y HA 0.471 5.021 4.550 -0.000 0.000 0.341 197 Y C -0.303 175.644 175.900 0.079 0.000 0.965 197 Y CA -0.903 57.260 58.100 0.105 0.000 1.067 197 Y CB 1.617 40.150 38.460 0.121 0.000 1.199 197 Y HN 0.063 nan 8.280 nan 0.000 0.450 198 I N 4.746 125.437 120.570 0.202 0.000 2.418 198 I HA 0.455 4.625 4.170 0.001 0.000 0.287 198 I C -1.358 174.835 176.117 0.126 0.000 1.008 198 I CA -0.534 60.845 61.300 0.132 0.000 1.104 198 I CB 1.800 39.845 38.000 0.074 0.000 1.264 198 I HN 0.396 nan 8.210 nan 0.000 0.438 199 L N 5.709 127.000 121.223 0.113 0.000 2.476 199 L HA 0.737 5.077 4.340 0.001 0.000 0.269 199 L C -1.049 175.885 176.870 0.106 0.000 0.965 199 L CA 0.266 55.168 54.840 0.103 0.000 0.845 199 L CB 1.909 44.019 42.059 0.085 0.000 1.259 199 L HN 0.555 nan 8.230 nan 0.000 0.403 200 S N 2.773 118.541 115.700 0.114 0.000 2.542 200 S HA 0.789 5.259 4.470 0.001 0.000 0.293 200 S C -1.638 173.072 174.600 0.183 0.000 1.089 200 S CA -0.541 57.731 58.200 0.120 0.000 0.961 200 S CB 1.575 64.817 63.200 0.070 0.000 1.062 200 S HN 0.775 nan 8.310 nan 0.000 0.483 201 H N -0.102 119.003 119.070 0.058 0.000 3.046 201 H HA 0.484 5.040 4.556 0.001 0.000 0.363 201 H C -1.420 173.946 175.328 0.064 0.000 1.203 201 H CA -0.428 55.653 56.048 0.056 0.000 1.169 201 H CB 0.914 30.712 29.762 0.060 0.000 1.851 201 H HN 0.405 nan 8.280 nan 0.000 0.546 202 V N 4.649 124.307 119.914 -0.427 0.000 2.470 202 V HA 0.314 4.435 4.120 0.001 0.000 0.276 202 V C -0.378 175.693 176.094 -0.038 0.000 1.040 202 V CA 0.052 62.235 62.300 -0.194 0.000 1.008 202 V CB 0.748 32.436 31.823 -0.224 0.000 0.990 202 V HN 0.493 nan 8.190 nan 0.000 0.477 203 V N 5.301 125.283 119.914 0.113 0.000 2.653 203 V HA 0.407 4.527 4.120 0.001 0.000 0.298 203 V C -1.041 175.165 176.094 0.185 0.000 1.097 203 V CA -0.655 61.740 62.300 0.158 0.000 0.908 203 V CB 2.116 34.059 31.823 0.200 0.000 1.024 203 V HN 0.889 nan 8.190 nan 0.000 0.435 204 D N 5.743 126.205 120.400 0.104 0.000 2.393 204 D HA 0.208 4.848 4.640 0.001 0.000 0.232 204 D C 0.920 177.223 176.300 0.004 0.000 1.192 204 D CA -0.242 53.809 54.000 0.085 0.000 0.882 204 D CB 1.646 42.447 40.800 0.001 0.000 1.038 204 D HN 0.450 nan 8.370 nan 0.000 0.499 205 L N 3.965 125.184 121.223 -0.007 0.000 2.131 205 L HA -0.084 4.257 4.340 0.001 0.000 0.210 205 L C 2.384 179.166 176.870 -0.147 0.000 1.092 205 L CA 1.385 56.163 54.840 -0.103 0.000 0.759 205 L CB -0.858 41.039 42.059 -0.270 0.000 0.903 205 L HN 0.544 nan 8.230 nan 0.000 0.435 206 A N -1.188 121.419 122.820 -0.356 0.000 2.019 206 A HA -0.207 4.113 4.320 0.001 0.000 0.219 206 A C 2.323 179.423 177.584 -0.805 0.000 1.164 206 A CA 1.541 52.924 52.037 -1.090 0.000 0.644 206 A CB -0.341 18.058 19.000 -1.002 0.000 0.805 206 A HN 0.392 nan 8.150 nan 0.000 0.449 207 K N -0.728 119.449 120.400 -0.372 0.000 2.361 207 K HA 0.067 4.387 4.320 0.001 0.000 0.196 207 K C 1.407 177.951 176.600 -0.092 0.000 1.039 207 K CA 1.000 57.157 56.287 -0.217 0.000 1.001 207 K CB 0.334 32.756 32.500 -0.130 0.000 0.795 207 K HN 0.504 nan 8.250 nan 0.000 0.495 208 V N -2.478 117.405 119.914 -0.051 0.000 3.635 208 V HA 0.304 4.424 4.120 0.001 0.000 0.266 208 V C 0.406 176.540 176.094 0.065 0.000 1.316 208 V CA -0.265 62.045 62.300 0.015 0.000 1.060 208 V CB -0.024 31.812 31.823 0.021 0.000 0.820 208 V HN -0.067 nan 8.190 nan 0.000 0.447 209 L N 1.909 123.202 121.223 0.117 0.000 2.333 209 L HA 0.623 4.963 4.340 0.001 0.000 0.269 209 L C -2.410 174.686 176.870 0.378 0.000 1.010 209 L CA -2.196 52.756 54.840 0.185 0.000 0.818 209 L CB 2.567 44.713 42.059 0.144 0.000 1.306 209 L HN -0.041 nan 8.230 nan 0.000 0.430 210 P HA 0.024 nan 4.420 nan 0.000 0.271 210 P C -0.345 176.853 177.300 -0.170 0.000 1.233 210 P CA -0.221 62.945 63.100 0.110 0.000 0.789 210 P CB 0.637 32.334 31.700 -0.005 0.000 0.951 211 Q N -0.184 119.144 119.800 -0.786 0.000 2.234 211 Q HA -0.112 4.228 4.340 0.001 0.000 0.206 211 Q C 0.355 175.994 176.000 -0.601 0.000 0.980 211 Q CA 1.476 56.517 55.803 -1.270 0.000 0.869 211 Q CB -0.111 27.988 28.738 -1.065 0.000 0.912 211 Q HN 0.450 nan 8.270 nan 0.000 0.436 212 K N 0.550 120.767 120.400 -0.305 0.000 2.443 212 K HA 0.426 4.746 4.320 0.001 0.000 0.252 212 K C -0.911 175.626 176.600 -0.106 0.000 0.933 212 K CA -0.395 55.802 56.287 -0.150 0.000 0.792 212 K CB 2.684 35.143 32.500 -0.068 0.000 1.185 212 K HN -0.095 nan 8.250 nan 0.000 0.425 213 V N -0.573 119.287 119.914 -0.090 0.000 3.113 213 V HA 0.664 4.784 4.120 0.001 0.000 0.316 213 V C -0.590 175.441 176.094 -0.104 0.000 1.125 213 V CA -1.294 60.953 62.300 -0.087 0.000 1.026 213 V CB 1.826 33.593 31.823 -0.093 0.000 1.080 213 V HN 0.852 nan 8.190 nan 0.000 0.444 214 R N 1.913 122.352 120.500 -0.102 0.000 2.532 214 R HA 0.850 5.190 4.340 0.001 0.000 0.295 214 R C -0.658 175.473 176.300 -0.282 0.000 0.968 214 R CA -0.693 55.332 56.100 -0.125 0.000 0.916 214 R CB 1.718 31.985 30.300 -0.055 0.000 1.124 214 R HN 0.937 nan 8.270 nan 0.000 0.463 215 I N -1.395 118.948 120.570 -0.378 0.000 2.603 215 I HA 0.919 5.089 4.170 0.001 0.000 0.300 215 I C -0.179 175.443 176.117 -0.825 0.000 1.017 215 I CA -0.876 60.002 61.300 -0.703 0.000 1.098 215 I CB 2.368 40.050 38.000 -0.529 0.000 1.279 215 I HN 0.903 nan 8.210 nan 0.000 0.437 216 G N 3.385 111.211 108.800 -1.624 0.000 2.340 216 G HA2 0.485 4.445 3.960 0.001 0.000 0.299 216 G HA3 0.485 4.445 3.960 0.001 0.000 0.299 216 G C -2.051 171.912 174.900 -1.560 0.000 1.291 216 G CA -0.813 43.479 45.100 -1.346 0.000 0.841 216 G HN 0.492 nan 8.290 nan 0.000 0.500 217 F N 0.576 120.220 119.950 -0.511 0.000 2.469 217 F HA 0.800 5.328 4.527 0.001 0.000 0.332 217 F C 0.632 176.453 175.800 0.036 0.000 1.103 217 F CA -0.697 57.131 58.000 -0.285 0.000 0.979 217 F CB 2.521 41.246 39.000 -0.459 0.000 1.137 217 F HN 0.427 nan 8.300 nan 0.000 0.463 218 S N 1.735 117.578 115.700 0.238 0.000 2.536 218 S HA 0.926 5.396 4.470 0.001 0.000 0.287 218 S C -1.125 173.497 174.600 0.036 0.000 1.101 218 S CA -0.374 57.863 58.200 0.061 0.000 0.950 218 S CB 1.277 64.375 63.200 -0.169 0.000 1.056 218 S HN 0.905 nan 8.310 nan 0.000 0.481 219 A N 2.287 125.111 122.820 0.006 0.000 2.498 219 A HA 0.935 5.255 4.320 0.001 0.000 0.298 219 A C -0.238 177.363 177.584 0.029 0.000 1.075 219 A CA -0.479 51.569 52.037 0.018 0.000 0.714 219 A CB 1.656 20.652 19.000 -0.008 0.000 1.299 219 A HN 1.219 nan 8.150 nan 0.000 0.407 220 G N -0.058 108.775 108.800 0.055 0.000 2.719 220 G HA2 0.693 4.654 3.960 0.001 0.000 0.298 220 G HA3 0.693 4.654 3.960 0.001 0.000 0.298 220 G C -0.815 174.126 174.900 0.069 0.000 1.433 220 G CA 0.077 45.233 45.100 0.093 0.000 1.034 220 G HN 1.835 nan 8.290 nan 0.000 0.517 221 V N 0.292 120.231 119.914 0.042 0.000 2.960 221 V HA 1.040 5.160 4.120 0.001 0.000 0.315 221 V C 0.830 176.917 176.094 -0.011 0.000 1.087 221 V CA 0.051 62.341 62.300 -0.016 0.000 0.982 221 V CB 1.053 32.838 31.823 -0.063 0.000 1.039 221 V HN 2.516 nan 8.190 nan 0.000 0.437 222 G N 1.415 110.201 108.800 -0.023 0.000 2.512 222 G HA2 0.153 4.113 3.960 0.001 0.000 0.210 222 G HA3 0.153 4.113 3.960 0.001 0.000 0.210 222 G C -1.092 173.807 174.900 -0.002 0.000 1.295 222 G CA 0.437 45.493 45.100 -0.073 0.000 0.934 222 G HN 2.579 nan 8.290 nan 0.000 0.554 223 Y N -2.590 117.619 120.300 -0.151 0.000 2.609 223 Y HA 0.613 5.163 4.550 0.001 0.000 0.336 223 Y C 0.118 175.985 175.900 -0.056 0.000 1.129 223 Y CA -0.355 57.674 58.100 -0.118 0.000 1.040 223 Y CB 0.983 39.361 38.460 -0.138 0.000 1.310 223 Y HN 0.813 nan 8.280 nan 0.000 0.460 224 D N 0.126 120.582 120.400 0.093 0.000 2.792 224 D HA -0.225 4.416 4.640 0.001 0.000 0.231 224 D C -0.574 175.798 176.300 0.120 0.000 1.160 224 D CA 1.997 56.057 54.000 0.100 0.000 0.697 224 D CB -0.700 40.232 40.800 0.219 0.000 1.070 224 D HN 0.885 nan 8.370 nan 0.000 0.426 225 E N -2.566 117.661 120.200 0.045 0.000 2.390 225 E HA 0.666 5.017 4.350 0.001 0.000 0.280 225 E C -1.434 175.175 176.600 0.015 0.000 0.992 225 E CA -1.127 55.326 56.400 0.089 0.000 0.790 225 E CB 2.531 32.262 29.700 0.052 0.000 1.248 225 E HN -0.041 nan 8.360 nan 0.000 0.447 226 V N 1.182 121.104 119.914 0.014 0.000 2.851 226 V HA 0.519 4.640 4.120 0.001 0.000 0.307 226 V C -1.472 174.478 176.094 -0.241 0.000 1.129 226 V CA -0.156 62.055 62.300 -0.148 0.000 0.932 226 V CB 2.409 34.106 31.823 -0.209 0.000 1.024 226 V HN 0.898 nan 8.190 nan 0.000 0.426 227 T N 6.818 121.210 114.554 -0.269 0.000 2.795 227 T HA 0.638 4.989 4.350 0.001 0.000 0.282 227 T C -1.285 173.197 174.700 -0.364 0.000 0.980 227 T CA 0.094 62.075 62.100 -0.198 0.000 1.012 227 T CB 0.773 69.583 68.868 -0.096 0.000 0.936 227 T HN 0.529 nan 8.240 nan 0.000 0.457 228 Y N 2.559 122.888 120.300 0.048 0.000 2.352 228 Y HA 0.484 5.035 4.550 0.001 0.000 0.339 228 Y C 0.182 176.071 175.900 -0.019 0.000 0.992 228 Y CA -1.505 56.593 58.100 -0.002 0.000 1.100 228 Y CB 0.904 39.376 38.460 0.020 0.000 1.192 228 Y HN 0.385 nan 8.280 nan 0.000 0.458 229 I N 5.064 125.639 120.570 0.008 0.000 2.315 229 I HA 0.155 4.325 4.170 0.001 0.000 0.291 229 I C 0.616 176.838 176.117 0.174 0.000 1.006 229 I CA -0.160 61.097 61.300 -0.071 0.000 1.265 229 I CB 1.333 38.995 38.000 -0.564 0.000 1.387 229 I HN 0.794 nan 8.210 nan 0.000 0.475 230 L N 4.293 125.666 121.223 0.251 0.000 2.416 230 L HA 0.104 4.444 4.340 0.001 0.000 0.216 230 L C 0.669 177.689 176.870 0.251 0.000 1.098 230 L CA 0.412 55.408 54.840 0.260 0.000 0.840 230 L CB -0.100 42.046 42.059 0.146 0.000 0.981 230 L HN 0.772 nan 8.230 nan 0.000 0.462 231 S N -2.393 113.491 115.700 0.307 0.000 2.565 231 S HA 0.532 5.002 4.470 0.001 0.000 0.269 231 S C -2.127 172.788 174.600 0.524 0.000 1.153 231 S CA -0.737 57.554 58.200 0.152 0.000 0.835 231 S CB 2.337 65.607 63.200 0.117 0.000 1.122 231 S HN 0.133 nan 8.310 nan 0.000 0.462 232 W N 1.938 123.441 121.300 0.339 0.000 3.405 232 W HA 0.606 5.266 4.660 -0.000 0.000 0.329 232 W C -1.861 174.966 176.519 0.513 0.000 1.142 232 W CA -0.610 57.087 57.345 0.585 0.000 1.235 232 W CB 1.270 31.270 29.460 0.900 0.000 1.341 232 W HN 1.106 nan 8.180 nan 0.000 0.481 233 H N 4.979 124.215 119.070 0.277 0.000 2.600 233 H HA 0.694 5.250 4.556 0.000 0.000 0.357 233 H C -2.057 172.966 175.328 -0.508 0.000 1.106 233 H CA -0.760 55.174 56.048 -0.189 0.000 1.193 233 H CB 1.630 31.333 29.762 -0.100 0.000 1.594 233 H HN 0.229 nan 8.280 nan 0.000 0.526 234 F N 6.187 125.016 119.950 -1.868 0.000 2.569 234 F HA 0.495 5.022 4.527 0.000 0.000 0.312 234 F C -2.268 172.837 175.800 -1.159 0.000 1.109 234 F CA -0.987 56.097 58.000 -1.527 0.000 0.919 234 F CB 1.262 39.221 39.000 -1.735 0.000 1.211 234 F HN 0.532 nan 8.300 nan 0.000 0.446 235 F N 5.081 124.247 119.950 -1.306 0.000 2.561 235 F HA 0.673 5.200 4.527 0.000 0.000 0.313 235 F C -1.344 174.126 175.800 -0.550 0.000 1.126 235 F CA -0.350 57.279 58.000 -0.620 0.000 0.918 235 F CB 1.733 40.612 39.000 -0.200 0.000 1.199 235 F HN 0.496 nan 8.300 nan 0.000 0.444 236 S N 3.489 118.633 115.700 -0.927 0.000 2.542 236 S HA 0.810 5.280 4.470 0.001 0.000 0.293 236 S C -0.813 173.371 174.600 -0.694 0.000 1.089 236 S CA -0.715 57.201 58.200 -0.474 0.000 0.961 236 S CB 1.897 65.122 63.200 0.042 0.000 1.062 236 S HN 0.861 nan 8.310 nan 0.000 0.483 237 T N 1.565 115.959 114.554 -0.266 0.000 2.916 237 T HA 0.496 4.847 4.350 0.001 0.000 0.298 237 T C -0.271 174.468 174.700 0.064 0.000 1.031 237 T CA -0.617 61.421 62.100 -0.102 0.000 0.993 237 T CB 0.894 69.844 68.868 0.136 0.000 1.045 237 T HN 0.423 nan 8.240 nan 0.000 0.454 238 L N 2.696 123.970 121.223 0.085 0.000 2.591 238 L HA 0.344 4.684 4.340 0.001 0.000 0.228 238 L C 0.670 177.600 176.870 0.101 0.000 1.133 238 L CA 0.369 55.287 54.840 0.129 0.000 0.880 238 L CB -0.744 41.392 42.059 0.128 0.000 1.033 238 L HN 0.678 nan 8.230 nan 0.000 0.450 239 D N 0.746 121.198 120.400 0.086 0.000 2.877 239 D HA 0.180 4.820 4.640 0.001 0.000 0.220 239 D C 1.535 177.865 176.300 0.050 0.000 1.089 239 D CA 1.505 55.546 54.000 0.069 0.000 0.811 239 D CB 0.309 41.153 40.800 0.074 0.000 1.162 239 D HN 0.365 nan 8.370 nan 0.000 0.513 240 G N 2.185 111.008 108.800 0.039 0.000 2.212 240 G HA2 -0.311 3.649 3.960 0.001 0.000 0.266 240 G HA3 -0.311 3.649 3.960 0.001 0.000 0.266 240 G C 0.711 175.632 174.900 0.034 0.000 0.978 240 G CA 0.807 45.923 45.100 0.026 0.000 0.632 240 G HN 0.828 nan 8.290 nan 0.000 0.537 241 T N -2.237 112.351 114.554 0.057 0.000 3.221 241 T HA 0.496 4.847 4.350 0.001 0.000 0.246 241 T C 1.005 175.752 174.700 0.078 0.000 0.952 241 T CA 0.427 62.570 62.100 0.072 0.000 0.994 241 T CB 0.050 68.981 68.868 0.104 0.000 1.127 241 T HN 0.466 nan 8.240 nan 0.000 0.549 242 N N 0.295 119.028 118.700 0.056 0.000 2.929 242 N HA -0.154 4.587 4.740 0.001 0.000 0.234 242 N C 0.053 175.590 175.510 0.045 0.000 0.908 242 N CA 1.599 54.677 53.050 0.046 0.000 0.993 242 N CB -0.453 38.062 38.487 0.047 0.000 1.075 242 N HN 0.601 nan 8.380 nan 0.000 0.603 243 K N 0.000 120.433 120.400 0.055 0.000 2.780 243 K HA 0.000 4.320 4.320 0.001 0.000 0.191 243 K CA 0.000 56.315 56.287 0.046 0.000 0.838 243 K CB 0.000 32.527 32.500 0.046 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543