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 2wnr_1_B DATA FIRST_RESID 15 DATA SEQUENCE SVREDGRAFD ELRPLKIEAG ILERADGSSY LEFGGNKILV AVYGPREAQI DATA SEQUENCE RKLQRPDRAV IRCRYNMAPF SVEERKRPGP DRRSVEISKI TAEALRPALI DATA SEQUENCE LEKFPRSVID VFIEVLEAEG GTRCAGITAA SVALADAGIP MRDMVVACAA DATA SEQUENCE GKVGDQVVLD LSEEEDKEGQ ADVPVAILPR TREITLLQSD GNLTPEEFER DATA SEQUENCE ALDLAVEGCL RIHEVQKEAL RK 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.618 174.600 0.029 0.000 1.055 15 S CA 0.000 58.206 58.200 0.010 0.000 1.107 15 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 16 V N 4.616 124.545 119.914 0.025 0.000 2.649 16 V HA 0.536 4.654 4.120 -0.003 0.000 0.292 16 V C 0.861 176.970 176.094 0.025 0.000 1.055 16 V CA -0.570 61.747 62.300 0.028 0.000 1.023 16 V CB 0.896 32.730 31.823 0.019 0.000 0.992 16 V HN 0.699 nan 8.190 nan 0.000 0.480 17 R N 2.013 122.529 120.500 0.028 0.000 2.543 17 R HA 0.305 4.644 4.340 -0.003 0.000 0.268 17 R C 1.119 177.424 176.300 0.009 0.000 1.067 17 R CA -0.567 55.544 56.100 0.019 0.000 1.142 17 R CB 1.007 31.319 30.300 0.019 0.000 1.110 17 R HN 0.743 nan 8.270 nan 0.000 0.549 18 E N 0.992 121.194 120.200 0.003 0.000 2.114 18 E HA -0.260 4.088 4.350 -0.003 0.000 0.199 18 E C 0.933 177.531 176.600 -0.003 0.000 1.008 18 E CA 1.953 58.353 56.400 -0.000 0.000 0.810 18 E CB 0.002 29.701 29.700 -0.003 0.000 0.739 18 E HN 0.628 nan 8.360 nan 0.000 0.456 19 D N -1.520 118.875 120.400 -0.008 0.000 2.340 19 D HA 0.030 4.668 4.640 -0.003 0.000 0.220 19 D C 1.231 177.526 176.300 -0.008 0.000 1.039 19 D CA 0.804 54.796 54.000 -0.012 0.000 0.866 19 D CB 0.480 41.266 40.800 -0.024 0.000 0.913 19 D HN 0.270 nan 8.370 nan 0.000 0.523 20 G N 0.071 108.870 108.800 -0.002 0.000 2.213 20 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.226 20 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.226 20 G C 0.376 175.279 174.900 0.006 0.000 0.992 20 G CA -0.197 44.905 45.100 0.003 0.000 0.632 20 G HN 0.422 nan 8.290 nan 0.000 0.511 21 R N 1.095 121.594 120.500 -0.001 0.000 2.679 21 R HA 0.520 4.858 4.340 -0.003 0.000 0.268 21 R C 1.171 177.483 176.300 0.019 0.000 1.044 21 R CA 0.388 56.486 56.100 -0.003 0.000 1.105 21 R CB 0.500 30.787 30.300 -0.023 0.000 0.989 21 R HN 0.570 nan 8.270 nan 0.000 0.447 22 A N 2.441 125.272 122.820 0.018 0.000 2.346 22 A HA 0.051 4.369 4.320 -0.003 0.000 0.255 22 A C 1.002 178.621 177.584 0.058 0.000 1.113 22 A CA -0.141 51.934 52.037 0.063 0.000 0.798 22 A CB -0.051 18.975 19.000 0.043 0.000 1.073 22 A HN 0.869 nan 8.150 nan 0.000 0.502 23 F N -0.224 119.724 119.950 -0.005 0.000 2.234 23 F HA -0.045 4.481 4.527 -0.003 0.000 0.299 23 F C 0.998 176.796 175.800 -0.004 0.000 1.087 23 F CA 1.328 59.325 58.000 -0.006 0.000 1.340 23 F CB -0.168 38.828 39.000 -0.006 0.000 1.031 23 F HN 0.430 nan 8.300 nan 0.000 0.500 24 D N -0.070 119.707 120.400 -1.039 0.000 2.525 24 D HA 0.090 4.728 4.640 -0.003 0.000 0.229 24 D C -0.242 175.833 176.300 -0.375 0.000 1.202 24 D CA -0.307 53.169 54.000 -0.873 0.000 0.828 24 D CB -0.657 39.419 40.800 -1.206 0.000 1.008 24 D HN 0.584 nan 8.370 nan 0.000 0.493 25 E N 0.807 120.870 120.200 -0.229 0.000 2.156 25 E HA 0.331 4.679 4.350 -0.003 0.000 0.279 25 E C -0.364 176.195 176.600 -0.070 0.000 0.965 25 E CA -0.720 55.610 56.400 -0.116 0.000 0.789 25 E CB 1.159 30.814 29.700 -0.075 0.000 1.098 25 E HN 0.152 nan 8.360 nan 0.000 0.397 26 L N 3.729 124.940 121.223 -0.020 0.000 2.452 26 L HA 0.273 4.611 4.340 -0.003 0.000 0.267 26 L C 1.052 177.921 176.870 -0.002 0.000 1.188 26 L CA -0.178 54.689 54.840 0.044 0.000 0.821 26 L CB 0.483 42.644 42.059 0.171 0.000 1.102 26 L HN 0.544 nan 8.230 nan 0.000 0.470 27 R N 1.653 122.082 120.500 -0.118 0.000 2.707 27 R HA 0.201 4.539 4.340 -0.003 0.000 0.270 27 R C -2.210 174.114 176.300 0.039 0.000 1.083 27 R CA -1.474 54.526 56.100 -0.167 0.000 1.182 27 R CB -0.247 29.771 30.300 -0.470 0.000 1.084 27 R HN 0.345 nan 8.270 nan 0.000 0.528 28 P HA -0.057 nan 4.420 nan 0.000 0.265 28 P C -1.152 176.301 177.300 0.255 0.000 1.193 28 P CA 0.267 63.431 63.100 0.108 0.000 0.765 28 P CB 0.489 32.221 31.700 0.053 0.000 0.823 29 L N 3.195 124.539 121.223 0.201 0.000 2.354 29 L HA 0.718 5.056 4.340 -0.003 0.000 0.264 29 L C -0.896 175.987 176.870 0.022 0.000 1.008 29 L CA -0.573 54.350 54.840 0.140 0.000 0.819 29 L CB 1.889 43.945 42.059 -0.005 0.000 1.339 29 L HN 0.198 nan 8.230 nan 0.000 0.420 30 K N 4.705 125.085 120.400 -0.033 0.000 2.575 30 K HA 0.581 4.900 4.320 -0.003 0.000 0.255 30 K C -2.123 174.424 176.600 -0.089 0.000 0.953 30 K CA -0.415 55.847 56.287 -0.042 0.000 0.840 30 K CB 1.517 34.006 32.500 -0.019 0.000 1.303 30 K HN 0.664 nan 8.250 nan 0.000 0.438 31 I N 2.579 123.110 120.570 -0.065 0.000 2.571 31 I HA 0.284 4.452 4.170 -0.003 0.000 0.289 31 I C -0.950 175.160 176.117 -0.012 0.000 1.115 31 I CA -0.669 60.592 61.300 -0.065 0.000 1.045 31 I CB 2.292 40.242 38.000 -0.083 0.000 1.238 31 I HN 0.576 nan 8.210 nan 0.000 0.424 32 E N 4.715 124.934 120.200 0.030 0.000 2.234 32 E HA 0.779 5.127 4.350 -0.003 0.000 0.266 32 E C -1.284 175.351 176.600 0.057 0.000 0.877 32 E CA -0.645 55.789 56.400 0.056 0.000 0.758 32 E CB 2.214 31.973 29.700 0.098 0.000 1.170 32 E HN 0.725 nan 8.360 nan 0.000 0.415 33 A N 2.281 125.120 122.820 0.031 0.000 2.312 33 A HA 0.675 4.993 4.320 -0.003 0.000 0.328 33 A C 0.768 178.363 177.584 0.018 0.000 1.158 33 A CA 0.101 52.151 52.037 0.022 0.000 0.821 33 A CB 0.864 19.867 19.000 0.006 0.000 1.170 33 A HN 1.046 nan 8.150 nan 0.000 0.490 34 G N 0.456 109.263 108.800 0.011 0.000 2.137 34 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.237 34 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.237 34 G C 0.550 175.449 174.900 -0.001 0.000 1.002 34 G CA 0.774 45.873 45.100 -0.002 0.000 0.702 34 G HN 1.620 nan 8.290 nan 0.000 0.515 35 I N -2.260 118.315 120.570 0.010 0.000 2.617 35 I HA 0.390 4.558 4.170 -0.003 0.000 0.256 35 I C 1.332 177.440 176.117 -0.015 0.000 1.167 35 I CA 0.269 61.569 61.300 0.000 0.000 1.469 35 I CB -0.106 37.898 38.000 0.008 0.000 1.098 35 I HN 0.155 nan 8.210 nan 0.000 0.436 36 L N 1.362 122.578 121.223 -0.011 0.000 2.375 36 L HA 0.263 4.601 4.340 -0.003 0.000 0.271 36 L C 1.353 178.212 176.870 -0.019 0.000 1.107 36 L CA -0.116 54.716 54.840 -0.014 0.000 0.806 36 L CB 1.364 43.420 42.059 -0.004 0.000 1.146 36 L HN 0.041 nan 8.230 nan 0.000 0.447 37 E N 1.244 121.438 120.200 -0.010 0.000 2.075 37 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 37 E C 1.921 178.518 176.600 -0.005 0.000 0.969 37 E CA 0.963 57.358 56.400 -0.008 0.000 0.815 37 E CB 0.295 29.994 29.700 -0.001 0.000 0.776 37 E HN 0.367 nan 8.360 nan 0.000 0.457 38 R N 0.926 121.437 120.500 0.018 0.000 2.075 38 R HA 0.266 4.604 4.340 -0.003 0.000 0.226 38 R C 0.696 176.992 176.300 -0.007 0.000 1.114 38 R CA 0.863 56.998 56.100 0.060 0.000 0.972 38 R CB -1.134 29.246 30.300 0.134 0.000 0.869 38 R HN 0.212 nan 8.270 nan 0.000 0.437 39 A N 1.956 124.696 122.820 -0.133 0.000 2.483 39 A HA 0.029 4.347 4.320 -0.003 0.000 0.238 39 A C 0.532 177.871 177.584 -0.408 0.000 1.070 39 A CA -0.157 51.543 52.037 -0.561 0.000 0.770 39 A CB 0.303 19.083 19.000 -0.367 0.000 1.008 39 A HN 0.121 nan 8.150 nan 0.000 0.497 40 D N 0.890 120.972 120.400 -0.530 0.000 2.144 40 D HA 0.100 4.738 4.640 -0.003 0.000 0.200 40 D C 0.943 177.140 176.300 -0.171 0.000 0.978 40 D CA 1.948 55.795 54.000 -0.254 0.000 0.833 40 D CB 0.058 40.736 40.800 -0.202 0.000 0.961 40 D HN 0.708 nan 8.370 nan 0.000 0.470 41 G N -0.939 107.749 108.800 -0.187 0.000 2.696 41 G HA2 0.544 4.502 3.960 -0.003 0.000 0.295 41 G HA3 0.544 4.502 3.960 -0.003 0.000 0.295 41 G C -1.140 173.707 174.900 -0.088 0.000 1.398 41 G CA -0.363 44.675 45.100 -0.104 0.000 0.920 41 G HN 0.110 nan 8.290 nan 0.000 0.492 42 S N -1.041 114.635 115.700 -0.040 0.000 2.588 42 S HA 0.888 5.356 4.470 -0.003 0.000 0.269 42 S C -0.642 173.972 174.600 0.023 0.000 1.157 42 S CA -0.167 58.030 58.200 -0.005 0.000 0.824 42 S CB 1.686 64.883 63.200 -0.006 0.000 1.126 42 S HN 2.150 nan 8.310 nan 0.000 0.464 43 S N 0.361 116.096 115.700 0.057 0.000 2.537 43 S HA 0.696 5.164 4.470 -0.003 0.000 0.271 43 S C -1.965 172.730 174.600 0.159 0.000 1.148 43 S CA -0.765 57.482 58.200 0.079 0.000 0.868 43 S CB 1.392 64.618 63.200 0.042 0.000 1.115 43 S HN 1.352 nan 8.310 nan 0.000 0.461 44 Y N 1.905 122.209 120.300 0.006 0.000 2.361 44 Y HA 0.759 5.308 4.550 -0.002 0.000 0.337 44 Y C -1.457 174.450 175.900 0.012 0.000 0.965 44 Y CA -1.317 56.791 58.100 0.014 0.000 1.091 44 Y CB 1.515 39.985 38.460 0.017 0.000 1.182 44 Y HN 0.978 nan 8.280 nan 0.000 0.450 45 L N 6.111 127.035 121.223 -0.498 0.000 2.381 45 L HA 0.578 4.916 4.340 -0.003 0.000 0.274 45 L C -1.300 175.260 176.870 -0.517 0.000 0.988 45 L CA -0.330 54.275 54.840 -0.393 0.000 0.824 45 L CB 1.449 43.396 42.059 -0.186 0.000 1.263 45 L HN 0.684 nan 8.230 nan 0.000 0.410 46 E N 5.020 125.011 120.200 -0.348 0.000 2.155 46 E HA 0.354 4.702 4.350 -0.003 0.000 0.264 46 E C -1.750 174.888 176.600 0.064 0.000 0.886 46 E CA -0.518 55.778 56.400 -0.174 0.000 0.752 46 E CB 2.317 31.923 29.700 -0.157 0.000 1.133 46 E HN 0.302 nan 8.360 nan 0.000 0.414 47 F N 2.594 122.490 119.950 -0.091 0.000 2.716 47 F HA 0.383 4.908 4.527 -0.004 0.000 0.354 47 F C 0.615 176.397 175.800 -0.030 0.000 1.168 47 F CA -0.252 57.717 58.000 -0.052 0.000 1.045 47 F CB 0.739 39.712 39.000 -0.043 0.000 1.311 47 F HN 0.703 nan 8.300 nan 0.000 0.477 48 G N 3.887 112.660 108.800 -0.045 0.000 2.622 48 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.307 48 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.307 48 G C 1.201 176.087 174.900 -0.023 0.000 1.226 48 G CA 0.342 45.385 45.100 -0.096 0.000 0.997 48 G HN 1.414 nan 8.290 nan 0.000 0.551 49 G N 0.629 109.413 108.800 -0.026 0.000 2.572 49 G HA2 0.087 4.045 3.960 -0.003 0.000 0.216 49 G HA3 0.087 4.045 3.960 -0.003 0.000 0.216 49 G C 0.706 175.629 174.900 0.037 0.000 1.133 49 G CA 0.794 45.901 45.100 0.012 0.000 0.791 49 G HN 0.719 nan 8.290 nan 0.000 0.538 50 N N 1.340 120.064 118.700 0.041 0.000 2.454 50 N HA 0.159 4.897 4.740 -0.003 0.000 0.260 50 N C -0.436 175.104 175.510 0.051 0.000 1.218 50 N CA 0.695 53.786 53.050 0.069 0.000 0.904 50 N CB 0.881 39.436 38.487 0.113 0.000 1.065 50 N HN 0.221 nan 8.380 nan 0.000 0.462 51 K N 2.816 123.257 120.400 0.067 0.000 2.604 51 K HA 0.506 4.824 4.320 -0.003 0.000 0.247 51 K C -0.651 176.019 176.600 0.117 0.000 0.956 51 K CA -0.273 56.059 56.287 0.075 0.000 0.896 51 K CB 1.405 34.040 32.500 0.224 0.000 1.131 51 K HN 0.400 nan 8.250 nan 0.000 0.440 52 I N 3.621 124.209 120.570 0.031 0.000 2.498 52 I HA 0.339 4.507 4.170 -0.003 0.000 0.290 52 I C -1.214 175.014 176.117 0.185 0.000 1.032 52 I CA -1.252 60.098 61.300 0.084 0.000 1.073 52 I CB 1.663 39.685 38.000 0.037 0.000 1.251 52 I HN 0.256 nan 8.210 nan 0.000 0.426 53 L N 7.336 128.682 121.223 0.205 0.000 2.346 53 L HA 0.661 4.999 4.340 -0.003 0.000 0.276 53 L C -0.679 176.273 176.870 0.137 0.000 1.006 53 L CA -0.617 54.359 54.840 0.227 0.000 0.817 53 L CB 1.932 44.100 42.059 0.183 0.000 1.272 53 L HN 0.249 nan 8.230 nan 0.000 0.421 54 V N 3.443 123.433 119.914 0.127 0.000 2.588 54 V HA 0.887 5.005 4.120 -0.003 0.000 0.304 54 V C -0.288 175.871 176.094 0.108 0.000 1.042 54 V CA -0.722 61.645 62.300 0.112 0.000 0.877 54 V CB 1.604 33.475 31.823 0.080 0.000 0.996 54 V HN 0.901 nan 8.190 nan 0.000 0.425 55 A N 4.120 127.037 122.820 0.162 0.000 2.343 55 A HA 0.891 5.209 4.320 -0.003 0.000 0.316 55 A C -0.964 176.698 177.584 0.130 0.000 1.104 55 A CA -0.570 51.558 52.037 0.151 0.000 0.768 55 A CB 1.691 20.862 19.000 0.284 0.000 1.213 55 A HN 0.661 nan 8.150 nan 0.000 0.456 56 V N 2.612 122.503 119.914 -0.039 0.000 2.459 56 V HA 0.464 4.582 4.120 -0.003 0.000 0.295 56 V C -1.196 174.780 176.094 -0.197 0.000 1.029 56 V CA -0.292 61.969 62.300 -0.066 0.000 0.874 56 V CB 1.146 32.927 31.823 -0.071 0.000 0.985 56 V HN 0.806 nan 8.190 nan 0.000 0.438 57 Y N 2.220 122.512 120.300 -0.013 0.000 2.409 57 Y HA 0.817 5.365 4.550 -0.004 0.000 0.343 57 Y C 0.668 176.536 175.900 -0.054 0.000 0.973 57 Y CA 0.474 58.580 58.100 0.009 0.000 1.064 57 Y CB 2.321 40.842 38.460 0.102 0.000 1.207 57 Y HN 0.986 nan 8.280 nan 0.000 0.452 58 G N 2.740 111.577 108.800 0.063 0.000 2.384 58 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.668 58 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.668 58 G C -3.297 171.505 174.900 -0.163 0.000 1.280 58 G CA -1.539 43.532 45.100 -0.048 0.000 0.992 58 G HN 0.390 nan 8.290 nan 0.000 0.512 59 P HA 0.523 nan 4.420 nan 0.000 0.276 59 P C -0.197 176.966 177.300 -0.228 0.000 1.230 59 P CA -0.085 62.799 63.100 -0.360 0.000 0.776 59 P CB 0.627 31.815 31.700 -0.853 0.000 0.888 60 R N 0.262 120.693 120.500 -0.115 0.000 2.774 60 R HA 0.590 4.928 4.340 -0.003 0.000 0.272 60 R C -0.675 175.609 176.300 -0.028 0.000 1.000 60 R CA -1.227 54.840 56.100 -0.055 0.000 0.906 60 R CB 0.885 31.179 30.300 -0.009 0.000 1.227 60 R HN 0.152 nan 8.270 nan 0.000 0.468 61 E N 1.458 121.651 120.200 -0.012 0.000 2.502 61 E HA 0.084 4.433 4.350 -0.003 0.000 0.261 61 E C -0.690 175.912 176.600 0.004 0.000 0.974 61 E CA 0.394 56.795 56.400 0.001 0.000 0.936 61 E CB 0.677 30.380 29.700 0.004 0.000 0.926 61 E HN 0.665 nan 8.360 nan 0.000 0.459 62 A N 5.079 127.905 122.820 0.009 0.000 2.396 62 A HA 0.070 4.388 4.320 -0.003 0.000 0.279 62 A C 0.623 178.212 177.584 0.009 0.000 1.165 62 A CA -0.455 51.587 52.037 0.009 0.000 0.824 62 A CB 0.461 19.468 19.000 0.012 0.000 1.100 62 A HN 0.704 nan 8.150 nan 0.000 0.516 63 Q N 1.653 121.458 119.800 0.008 0.000 2.245 63 Q HA 0.068 4.406 4.340 -0.003 0.000 0.201 63 Q C 0.327 176.331 176.000 0.007 0.000 0.955 63 Q CA 1.050 56.856 55.803 0.006 0.000 0.870 63 Q CB -0.133 28.607 28.738 0.003 0.000 0.945 63 Q HN 0.840 nan 8.270 nan 0.000 0.461 64 I N 1.340 121.916 120.570 0.010 0.000 2.371 64 I HA 0.096 4.264 4.170 -0.003 0.000 0.290 64 I C 1.571 177.694 176.117 0.010 0.000 1.028 64 I CA -0.305 61.001 61.300 0.010 0.000 1.345 64 I CB 1.045 39.053 38.000 0.013 0.000 1.407 64 I HN -0.072 nan 8.210 nan 0.000 0.501 65 R N 5.331 125.836 120.500 0.008 0.000 2.096 65 R HA -0.217 4.121 4.340 -0.003 0.000 0.240 65 R C 1.792 178.098 176.300 0.009 0.000 1.139 65 R CA 2.003 58.108 56.100 0.008 0.000 0.952 65 R CB -0.098 30.206 30.300 0.007 0.000 0.854 65 R HN 0.467 nan 8.270 nan 0.000 0.436 66 K N 0.033 120.439 120.400 0.009 0.000 1.973 66 K HA 0.039 4.357 4.320 -0.003 0.000 0.212 66 K C 0.304 176.910 176.600 0.010 0.000 1.047 66 K CA 1.105 57.398 56.287 0.009 0.000 0.937 66 K CB -0.227 32.278 32.500 0.009 0.000 0.721 66 K HN 0.129 nan 8.250 nan 0.000 0.440 67 L N 2.467 123.697 121.223 0.011 0.000 2.505 67 L HA 0.036 4.374 4.340 -0.003 0.000 0.279 67 L C -0.413 176.465 176.870 0.013 0.000 1.211 67 L CA 0.229 55.076 54.840 0.011 0.000 1.059 67 L CB -0.210 41.855 42.059 0.011 0.000 1.340 67 L HN 0.317 nan 8.230 nan 0.000 0.447 68 Q N 2.563 122.372 119.800 0.014 0.000 2.418 68 Q HA 0.599 4.938 4.340 -0.003 0.000 0.282 68 Q C -1.109 174.901 176.000 0.017 0.000 1.044 68 Q CA -0.982 54.831 55.803 0.017 0.000 0.813 68 Q CB 3.238 31.986 28.738 0.017 0.000 1.428 68 Q HN 0.431 nan 8.270 nan 0.000 0.402 69 R N 0.780 121.292 120.500 0.021 0.000 2.604 69 R HA 0.312 4.650 4.340 -0.003 0.000 0.281 69 R C -2.121 174.192 176.300 0.021 0.000 1.020 69 R CA -1.739 54.373 56.100 0.019 0.000 0.899 69 R CB 1.707 32.017 30.300 0.018 0.000 1.205 69 R HN 0.309 nan 8.270 nan 0.000 0.450 70 P HA -0.132 nan 4.420 nan 0.000 0.223 70 P C 0.223 177.532 177.300 0.015 0.000 1.151 70 P CA 1.038 64.147 63.100 0.016 0.000 0.787 70 P CB 0.307 32.013 31.700 0.011 0.000 0.788 71 D N -0.564 119.843 120.400 0.013 0.000 2.301 71 D HA -0.003 4.635 4.640 -0.003 0.000 0.206 71 D C 0.954 177.260 176.300 0.010 0.000 0.979 71 D CA 0.510 54.514 54.000 0.007 0.000 0.874 71 D CB 0.241 41.043 40.800 0.003 0.000 0.968 71 D HN 0.284 nan 8.370 nan 0.000 0.510 72 R N -0.938 119.575 120.500 0.023 0.000 2.741 72 R HA 0.671 5.009 4.340 -0.003 0.000 0.274 72 R C -1.500 174.835 176.300 0.059 0.000 1.029 72 R CA -0.974 55.147 56.100 0.035 0.000 0.880 72 R CB 0.775 31.088 30.300 0.022 0.000 1.264 72 R HN -0.059 nan 8.270 nan 0.000 0.465 73 A N 0.638 123.512 122.820 0.090 0.000 2.257 73 A HA 0.675 4.993 4.320 -0.003 0.000 0.289 73 A C -0.007 177.612 177.584 0.058 0.000 1.095 73 A CA -0.290 51.805 52.037 0.097 0.000 0.836 73 A CB 0.954 20.054 19.000 0.167 0.000 1.111 73 A HN 0.890 nan 8.150 nan 0.000 0.497 74 V N -1.135 118.802 119.914 0.039 0.000 2.555 74 V HA 0.688 4.806 4.120 -0.003 0.000 0.302 74 V C -0.687 175.410 176.094 0.005 0.000 1.038 74 V CA -0.735 61.577 62.300 0.019 0.000 0.887 74 V CB 1.118 32.948 31.823 0.013 0.000 0.991 74 V HN 0.556 nan 8.190 nan 0.000 0.434 75 I N 4.461 125.030 120.570 -0.002 0.000 2.308 75 I HA 0.437 4.605 4.170 -0.003 0.000 0.293 75 I C 0.699 176.796 176.117 -0.034 0.000 1.078 75 I CA 0.186 61.472 61.300 -0.023 0.000 1.292 75 I CB 0.487 38.476 38.000 -0.018 0.000 1.423 75 I HN 0.655 nan 8.210 nan 0.000 0.493 76 R N 5.567 126.032 120.500 -0.059 0.000 2.234 76 R HA 0.506 4.844 4.340 -0.003 0.000 0.324 76 R C -1.157 175.073 176.300 -0.116 0.000 1.054 76 R CA -0.292 55.769 56.100 -0.065 0.000 0.912 76 R CB 0.936 31.200 30.300 -0.060 0.000 1.030 76 R HN 0.742 nan 8.270 nan 0.000 0.455 77 C N 4.828 124.092 119.300 -0.061 0.000 2.408 77 C HA 0.546 5.004 4.460 -0.003 0.000 0.321 77 C C -0.641 174.368 174.990 0.030 0.000 1.245 77 C CA -0.703 58.285 59.018 -0.051 0.000 1.523 77 C CB 1.074 28.808 27.740 -0.010 0.000 2.178 77 C HN 0.930 nan 8.230 nan 0.000 0.488 78 R N 4.174 124.724 120.500 0.082 0.000 2.435 78 R HA 0.350 4.688 4.340 -0.003 0.000 0.308 78 R C -1.770 174.663 176.300 0.221 0.000 0.975 78 R CA -0.433 55.779 56.100 0.188 0.000 0.867 78 R CB 1.107 31.583 30.300 0.293 0.000 1.171 78 R HN 0.875 nan 8.270 nan 0.000 0.470 79 Y N 5.069 125.413 120.300 0.073 0.000 2.350 79 Y HA 0.327 4.875 4.550 -0.002 0.000 0.340 79 Y C -0.963 174.969 175.900 0.053 0.000 1.006 79 Y CA -0.232 57.906 58.100 0.062 0.000 1.166 79 Y CB 0.771 39.255 38.460 0.041 0.000 1.168 79 Y HN 0.530 nan 8.280 nan 0.000 0.502 80 N N 6.813 125.332 118.700 -0.301 0.000 2.225 80 N HA 0.397 5.135 4.740 -0.003 0.000 0.298 80 N C -1.697 173.577 175.510 -0.394 0.000 1.076 80 N CA -0.664 52.249 53.050 -0.228 0.000 0.792 80 N CB 1.624 40.056 38.487 -0.092 0.000 1.498 80 N HN 0.768 nan 8.380 nan 0.000 0.474 81 M N 2.188 121.634 119.600 -0.256 0.000 2.336 81 M HA 0.423 4.901 4.480 -0.003 0.000 0.342 81 M C 0.265 176.418 176.300 -0.245 0.000 1.128 81 M CA -0.688 54.468 55.300 -0.239 0.000 1.016 81 M CB 1.876 34.398 32.600 -0.131 0.000 1.665 81 M HN 0.561 nan 8.290 nan 0.000 0.445 82 A N 3.845 126.458 122.820 -0.346 0.000 2.445 82 A HA 0.326 4.644 4.320 -0.003 0.000 0.242 82 A C -1.890 175.345 177.584 -0.582 0.000 1.075 82 A CA -1.130 50.538 52.037 -0.615 0.000 0.777 82 A CB -0.385 17.949 19.000 -1.111 0.000 1.013 82 A HN 0.636 nan 8.150 nan 0.000 0.493 83 P HA -0.142 nan 4.420 nan 0.000 0.219 83 P C 0.674 177.874 177.300 -0.167 0.000 1.146 83 P CA 1.534 64.483 63.100 -0.251 0.000 0.808 83 P CB -0.073 31.555 31.700 -0.121 0.000 0.779 84 F N -2.187 117.766 119.950 0.004 0.000 2.693 84 F HA 0.289 4.814 4.527 -0.004 0.000 0.303 84 F C 1.691 177.498 175.800 0.012 0.000 1.097 84 F CA 0.067 58.072 58.000 0.007 0.000 1.330 84 F CB -1.238 37.766 39.000 0.005 0.000 1.067 84 F HN -0.159 nan 8.300 nan 0.000 0.565 85 S N 0.280 115.957 115.700 -0.039 0.000 2.515 85 S HA 0.099 4.567 4.470 -0.003 0.000 0.231 85 S C 0.605 175.240 174.600 0.058 0.000 0.987 85 S CA 0.449 58.668 58.200 0.032 0.000 0.936 85 S CB -1.041 62.108 63.200 -0.086 0.000 0.766 85 S HN 0.316 nan 8.310 nan 0.000 0.528 86 V N -2.254 117.689 119.914 0.049 0.000 3.141 86 V HA 0.651 4.769 4.120 -0.003 0.000 0.312 86 V C 1.116 177.243 176.094 0.055 0.000 1.157 86 V CA -0.599 61.730 62.300 0.048 0.000 1.041 86 V CB 1.348 33.190 31.823 0.033 0.000 1.071 86 V HN 0.106 nan 8.190 nan 0.000 0.441 87 E N 0.909 121.136 120.200 0.045 0.000 2.049 87 E HA -0.169 4.179 4.350 -0.003 0.000 0.198 87 E C 0.777 177.402 176.600 0.040 0.000 1.007 87 E CA 2.064 58.489 56.400 0.041 0.000 0.809 87 E CB 0.061 29.779 29.700 0.031 0.000 0.749 87 E HN 0.810 nan 8.360 nan 0.000 0.450 88 E N 0.849 121.070 120.200 0.034 0.000 2.156 88 E HA 0.139 4.487 4.350 -0.003 0.000 0.279 88 E C -0.712 175.906 176.600 0.031 0.000 0.965 88 E CA -0.885 55.534 56.400 0.031 0.000 0.789 88 E CB 1.104 30.818 29.700 0.024 0.000 1.098 88 E HN 0.101 nan 8.360 nan 0.000 0.397 89 R N 3.392 123.914 120.500 0.036 0.000 2.485 89 R HA -0.100 4.238 4.340 -0.003 0.000 0.304 89 R C -0.235 176.073 176.300 0.014 0.000 0.934 89 R CA 0.736 56.856 56.100 0.034 0.000 1.102 89 R CB 0.214 30.538 30.300 0.041 0.000 0.906 89 R HN 0.378 nan 8.270 nan 0.000 0.407 90 K N 5.178 125.575 120.400 -0.004 0.000 2.267 90 K HA 0.058 4.376 4.320 -0.003 0.000 0.282 90 K C -0.013 176.574 176.600 -0.022 0.000 1.078 90 K CA -0.468 55.811 56.287 -0.013 0.000 0.903 90 K CB 0.571 33.056 32.500 -0.024 0.000 1.111 90 K HN 0.495 nan 8.250 nan 0.000 0.475 91 R N 5.969 126.464 120.500 -0.009 0.000 2.494 91 R HA 0.010 4.348 4.340 -0.003 0.000 0.291 91 R C -1.968 174.320 176.300 -0.021 0.000 0.953 91 R CA -0.834 55.260 56.100 -0.010 0.000 1.098 91 R CB 0.221 30.520 30.300 -0.002 0.000 0.911 91 R HN 0.443 nan 8.270 nan 0.000 0.407 92 P HA 0.251 nan 4.420 nan 0.000 0.272 92 P C -0.190 177.096 177.300 -0.023 0.000 1.230 92 P CA 0.222 63.297 63.100 -0.041 0.000 0.788 92 P CB 0.937 32.609 31.700 -0.047 0.000 0.949 93 G N 0.907 109.694 108.800 -0.022 0.000 2.440 93 G HA2 0.117 4.075 3.960 -0.003 0.000 0.684 93 G HA3 0.117 4.075 3.960 -0.003 0.000 0.684 93 G C -3.255 171.649 174.900 0.006 0.000 1.309 93 G CA -0.840 44.256 45.100 -0.007 0.000 0.931 93 G HN 0.634 nan 8.290 nan 0.000 0.612 94 P HA 0.493 nan 4.420 nan 0.000 0.288 94 P C -1.005 176.314 177.300 0.032 0.000 1.267 94 P CA -0.337 62.783 63.100 0.034 0.000 0.815 94 P CB 1.652 33.374 31.700 0.037 0.000 0.989 95 D N 1.575 122.001 120.400 0.043 0.000 2.497 95 D HA 0.251 4.889 4.640 -0.003 0.000 0.243 95 D C 0.733 177.053 176.300 0.034 0.000 1.039 95 D CA -0.788 53.232 54.000 0.034 0.000 1.052 95 D CB 1.696 42.516 40.800 0.034 0.000 1.344 95 D HN 0.110 nan 8.370 nan 0.000 0.553 96 R N -0.167 120.346 120.500 0.022 0.000 2.083 96 R HA -0.125 4.213 4.340 -0.003 0.000 0.237 96 R C 2.485 178.790 176.300 0.008 0.000 1.137 96 R CA 1.605 57.713 56.100 0.014 0.000 0.951 96 R CB -0.287 30.018 30.300 0.008 0.000 0.851 96 R HN 0.455 nan 8.270 nan 0.000 0.434 97 R N 0.432 120.938 120.500 0.009 0.000 2.091 97 R HA -0.118 4.220 4.340 -0.003 0.000 0.238 97 R C 2.077 178.360 176.300 -0.029 0.000 1.136 97 R CA 1.919 58.012 56.100 -0.012 0.000 0.959 97 R CB -0.129 30.172 30.300 0.001 0.000 0.856 97 R HN 0.127 nan 8.270 nan 0.000 0.437 98 S N -0.100 115.627 115.700 0.045 0.000 2.368 98 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 98 S C 1.878 176.515 174.600 0.063 0.000 1.030 98 S CA 1.260 59.532 58.200 0.121 0.000 0.999 98 S CB -0.056 63.274 63.200 0.216 0.000 0.844 98 S HN 0.175 nan 8.310 nan 0.000 0.459 99 V N 1.620 121.559 119.914 0.042 0.000 2.343 99 V HA -0.166 3.952 4.120 -0.003 0.000 0.247 99 V C 2.461 178.555 176.094 -0.000 0.000 1.051 99 V CA 1.799 64.117 62.300 0.030 0.000 1.036 99 V CB -0.493 31.344 31.823 0.024 0.000 0.654 99 V HN 0.524 nan 8.190 nan 0.000 0.451 100 E N -0.031 120.154 120.200 -0.025 0.000 2.072 100 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 100 E C 2.234 178.790 176.600 -0.072 0.000 0.985 100 E CA 1.470 57.846 56.400 -0.042 0.000 0.801 100 E CB -0.108 29.564 29.700 -0.045 0.000 0.750 100 E HN 0.606 nan 8.360 nan 0.000 0.452 101 I N 0.746 121.232 120.570 -0.140 0.000 2.226 101 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 101 I C 2.502 178.551 176.117 -0.114 0.000 1.100 101 I CA 0.933 62.096 61.300 -0.229 0.000 1.374 101 I CB -0.222 37.413 38.000 -0.609 0.000 1.057 101 I HN 0.054 nan 8.210 nan 0.000 0.413 102 S N 0.457 116.136 115.700 -0.034 0.000 2.370 102 S HA -0.240 4.228 4.470 -0.003 0.000 0.226 102 S C 1.989 176.596 174.600 0.013 0.000 1.033 102 S CA 1.380 59.605 58.200 0.040 0.000 1.011 102 S CB -0.276 62.973 63.200 0.083 0.000 0.852 102 S HN 0.365 nan 8.310 nan 0.000 0.457 103 K N 1.327 121.726 120.400 -0.002 0.000 2.009 103 K HA -0.105 4.213 4.320 -0.003 0.000 0.210 103 K C 2.159 178.753 176.600 -0.009 0.000 1.049 103 K CA 1.745 58.029 56.287 -0.004 0.000 0.929 103 K CB -0.342 32.153 32.500 -0.007 0.000 0.714 103 K HN 0.570 nan 8.250 nan 0.000 0.440 104 I N -1.901 118.657 120.570 -0.021 0.000 2.761 104 I HA -0.068 4.101 4.170 -0.003 0.000 0.261 104 I C 1.474 177.583 176.117 -0.015 0.000 1.198 104 I CA 0.921 62.210 61.300 -0.019 0.000 1.482 104 I CB -0.359 37.625 38.000 -0.026 0.000 1.100 104 I HN -0.033 nan 8.210 nan 0.000 0.445 105 T N 1.767 116.313 114.554 -0.014 0.000 2.770 105 T HA 0.031 4.379 4.350 -0.003 0.000 0.263 105 T C 2.238 176.940 174.700 0.003 0.000 1.039 105 T CA 1.591 63.691 62.100 0.001 0.000 1.142 105 T CB -0.275 68.606 68.868 0.022 0.000 0.868 105 T HN 0.554 nan 8.240 nan 0.000 0.435 106 A N 1.650 124.471 122.820 0.002 0.000 1.940 106 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 106 A C 2.184 179.766 177.584 -0.002 0.000 1.176 106 A CA 1.763 53.798 52.037 -0.003 0.000 0.631 106 A CB -0.567 18.431 19.000 -0.004 0.000 0.814 106 A HN 0.574 nan 8.150 nan 0.000 0.446 107 E N -0.597 119.602 120.200 -0.002 0.000 2.152 107 E HA -0.013 4.335 4.350 -0.003 0.000 0.192 107 E C 2.288 178.887 176.600 -0.002 0.000 0.983 107 E CA 0.719 57.118 56.400 -0.002 0.000 0.818 107 E CB -0.220 29.478 29.700 -0.003 0.000 0.758 107 E HN 0.634 nan 8.360 nan 0.000 0.467 108 A N 0.934 123.752 122.820 -0.003 0.000 1.898 108 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 108 A C 2.115 179.697 177.584 -0.004 0.000 1.181 108 A CA 0.941 52.976 52.037 -0.004 0.000 0.620 108 A CB -0.446 18.552 19.000 -0.003 0.000 0.819 108 A HN 0.126 nan 8.150 nan 0.000 0.442 109 L N -0.973 120.249 121.223 -0.002 0.000 2.156 109 L HA -0.107 4.232 4.340 -0.003 0.000 0.208 109 L C 2.633 179.503 176.870 0.000 0.000 1.095 109 L CA 1.330 56.170 54.840 -0.001 0.000 0.770 109 L CB -0.417 41.641 42.059 -0.000 0.000 0.914 109 L HN 0.492 nan 8.230 nan 0.000 0.439 110 R N 1.274 121.775 120.500 0.001 0.000 2.103 110 R HA -0.174 4.164 4.340 -0.003 0.000 0.242 110 R C -0.647 175.655 176.300 0.003 0.000 1.142 110 R CA 1.830 57.933 56.100 0.004 0.000 0.960 110 R CB -1.628 28.674 30.300 0.004 0.000 0.858 110 R HN 0.187 nan 8.270 nan 0.000 0.439 111 P HA 0.027 nan 4.420 nan 0.000 0.223 111 P C 0.507 177.804 177.300 -0.005 0.000 1.151 111 P CA 1.673 64.770 63.100 -0.004 0.000 0.787 111 P CB -0.041 31.654 31.700 -0.008 0.000 0.788 112 A N -1.136 121.682 122.820 -0.003 0.000 2.119 112 A HA 0.023 4.342 4.320 -0.003 0.000 0.216 112 A C 0.940 178.529 177.584 0.008 0.000 1.152 112 A CA 0.648 52.684 52.037 -0.002 0.000 0.708 112 A CB -0.853 18.145 19.000 -0.003 0.000 0.805 112 A HN 0.145 nan 8.150 nan 0.000 0.460 113 L N 0.193 121.424 121.223 0.014 0.000 2.295 113 L HA 0.423 4.762 4.340 -0.003 0.000 0.285 113 L C -0.560 176.322 176.870 0.021 0.000 1.035 113 L CA -0.545 54.312 54.840 0.028 0.000 0.806 113 L CB 1.670 43.754 42.059 0.042 0.000 1.214 113 L HN 0.112 nan 8.230 nan 0.000 0.426 114 I N 4.486 125.065 120.570 0.016 0.000 2.270 114 I HA 0.025 4.193 4.170 -0.003 0.000 0.300 114 I C 1.093 177.190 176.117 -0.033 0.000 1.186 114 I CA 0.095 61.385 61.300 -0.017 0.000 1.431 114 I CB 0.103 38.082 38.000 -0.036 0.000 1.485 114 I HN 0.676 nan 8.210 nan 0.000 0.650 115 L N 2.871 124.090 121.223 -0.007 0.000 2.209 115 L HA -0.068 4.271 4.340 -0.003 0.000 0.207 115 L C 1.913 178.753 176.870 -0.050 0.000 1.094 115 L CA 0.720 55.574 54.840 0.023 0.000 0.790 115 L CB -0.259 41.833 42.059 0.056 0.000 0.932 115 L HN 0.434 nan 8.230 nan 0.000 0.447 116 E N 0.192 120.351 120.200 -0.068 0.000 2.448 116 E HA -0.240 4.108 4.350 -0.003 0.000 0.203 116 E C 1.740 178.250 176.600 -0.151 0.000 1.046 116 E CA 0.571 56.926 56.400 -0.075 0.000 0.871 116 E CB -0.235 29.430 29.700 -0.059 0.000 0.790 116 E HN 0.133 nan 8.360 nan 0.000 0.545 117 K N 0.084 120.304 120.400 -0.299 0.000 2.063 117 K HA -0.082 4.236 4.320 -0.003 0.000 0.208 117 K C -0.179 176.042 176.600 -0.632 0.000 1.048 117 K CA 1.002 56.923 56.287 -0.611 0.000 0.928 117 K CB -0.026 31.847 32.500 -1.044 0.000 0.713 117 K HN 0.121 nan 8.250 nan 0.000 0.442 118 F N 1.306 121.257 119.950 0.002 0.000 2.449 118 F HA 0.380 4.905 4.527 -0.002 0.000 0.329 118 F C -2.235 173.566 175.800 0.003 0.000 1.245 118 F CA -3.196 54.806 58.000 0.003 0.000 1.193 118 F CB 0.647 39.649 39.000 0.004 0.000 1.425 118 F HN -0.151 nan 8.300 nan 0.000 0.544 119 P HA 0.009 nan 4.420 nan 0.000 0.267 119 P C 0.233 177.585 177.300 0.087 0.000 1.201 119 P CA 0.083 63.231 63.100 0.080 0.000 0.775 119 P CB 0.471 32.199 31.700 0.046 0.000 0.854 120 R N -1.380 119.156 120.500 0.060 0.000 3.416 120 R HA -0.132 4.206 4.340 -0.003 0.000 0.263 120 R C -0.002 176.326 176.300 0.047 0.000 1.053 120 R CA 1.192 57.320 56.100 0.046 0.000 0.705 120 R CB -2.669 27.654 30.300 0.038 0.000 1.124 120 R HN 0.783 nan 8.270 nan 0.000 0.444 121 S N -2.710 113.023 115.700 0.055 0.000 2.625 121 S HA 0.721 5.189 4.470 -0.003 0.000 0.271 121 S C -0.503 174.111 174.600 0.023 0.000 1.161 121 S CA -0.803 57.419 58.200 0.036 0.000 0.820 121 S CB 3.204 66.425 63.200 0.037 0.000 1.137 121 S HN -0.011 nan 8.310 nan 0.000 0.470 122 V N 1.395 121.306 119.914 -0.006 0.000 2.540 122 V HA 0.562 4.680 4.120 -0.003 0.000 0.302 122 V C -0.827 175.245 176.094 -0.036 0.000 1.035 122 V CA -0.612 61.681 62.300 -0.013 0.000 0.873 122 V CB 1.427 33.245 31.823 -0.008 0.000 0.992 122 V HN 0.866 nan 8.190 nan 0.000 0.428 123 I N 3.702 124.249 120.570 -0.038 0.000 2.354 123 I HA 0.368 4.536 4.170 -0.003 0.000 0.286 123 I C -0.467 175.592 176.117 -0.097 0.000 1.007 123 I CA -0.274 60.992 61.300 -0.056 0.000 1.167 123 I CB 1.267 39.242 38.000 -0.041 0.000 1.320 123 I HN 0.542 nan 8.210 nan 0.000 0.458 124 D N 6.453 126.775 120.400 -0.131 0.000 2.225 124 D HA 0.307 4.945 4.640 -0.003 0.000 0.248 124 D C -0.579 175.436 176.300 -0.475 0.000 1.096 124 D CA -0.054 53.724 54.000 -0.369 0.000 0.863 124 D CB 2.652 43.209 40.800 -0.406 0.000 1.156 124 D HN 0.076 nan 8.370 nan 0.000 0.450 125 V N 4.039 123.622 119.914 -0.552 0.000 2.349 125 V HA 0.274 4.392 4.120 -0.003 0.000 0.284 125 V C -0.649 175.230 176.094 -0.358 0.000 1.014 125 V CA -0.758 61.342 62.300 -0.334 0.000 0.826 125 V CB 0.552 32.295 31.823 -0.133 0.000 1.009 125 V HN 0.300 nan 8.190 nan 0.000 0.431 126 F N 5.207 125.213 119.950 0.093 0.000 2.361 126 F HA 0.591 5.117 4.527 -0.002 0.000 0.364 126 F C 0.232 176.064 175.800 0.053 0.000 1.117 126 F CA -0.929 57.116 58.000 0.075 0.000 1.071 126 F CB 1.189 40.246 39.000 0.095 0.000 1.188 126 F HN 0.258 nan 8.300 nan 0.000 0.464 127 I N 4.222 124.909 120.570 0.195 0.000 2.330 127 I HA 0.287 4.455 4.170 -0.003 0.000 0.289 127 I C -0.379 175.730 176.117 -0.014 0.000 1.001 127 I CA -0.520 60.837 61.300 0.095 0.000 1.193 127 I CB 1.074 39.142 38.000 0.113 0.000 1.345 127 I HN 0.393 nan 8.210 nan 0.000 0.461 128 E N 6.489 126.684 120.200 -0.009 0.000 2.145 128 E HA 0.299 4.647 4.350 -0.003 0.000 0.262 128 E C -0.846 175.709 176.600 -0.076 0.000 0.883 128 E CA -0.608 55.751 56.400 -0.067 0.000 0.748 128 E CB 2.622 32.319 29.700 -0.006 0.000 1.140 128 E HN 0.214 nan 8.360 nan 0.000 0.417 129 V N 5.599 125.402 119.914 -0.186 0.000 2.353 129 V HA 0.099 4.218 4.120 -0.003 0.000 0.264 129 V C 1.539 177.594 176.094 -0.065 0.000 1.049 129 V CA 0.010 62.238 62.300 -0.120 0.000 0.896 129 V CB 0.324 32.026 31.823 -0.202 0.000 1.025 129 V HN 0.632 nan 8.190 nan 0.000 0.475 130 L N 2.811 124.066 121.223 0.053 0.000 2.209 130 L HA 0.308 4.646 4.340 -0.003 0.000 0.207 130 L C 0.990 177.969 176.870 0.183 0.000 1.094 130 L CA 0.906 55.834 54.840 0.148 0.000 0.790 130 L CB 0.161 42.373 42.059 0.256 0.000 0.932 130 L HN 0.640 nan 8.230 nan 0.000 0.447 131 E N -0.328 119.952 120.200 0.134 0.000 2.343 131 E HA 0.631 4.979 4.350 -0.003 0.000 0.278 131 E C -1.651 174.997 176.600 0.081 0.000 0.910 131 E CA -0.554 55.917 56.400 0.119 0.000 0.757 131 E CB 2.386 32.166 29.700 0.132 0.000 1.218 131 E HN 0.042 nan 8.360 nan 0.000 0.435 132 A N 3.337 126.199 122.820 0.069 0.000 2.355 132 A HA 0.560 4.878 4.320 -0.003 0.000 0.317 132 A C -0.428 177.187 177.584 0.052 0.000 1.094 132 A CA -0.432 51.645 52.037 0.066 0.000 0.764 132 A CB 1.512 20.554 19.000 0.070 0.000 1.230 132 A HN 0.594 nan 8.150 nan 0.000 0.448 133 E N 1.726 121.952 120.200 0.043 0.000 4.172 133 E HA 0.388 4.736 4.350 -0.003 0.000 0.197 133 E C 0.068 176.668 176.600 0.000 0.000 1.088 133 E CA 0.494 56.903 56.400 0.014 0.000 1.461 133 E CB 0.552 30.250 29.700 -0.004 0.000 1.180 133 E HN 2.019 nan 8.360 nan 0.000 0.419 134 G N -0.444 108.371 108.800 0.026 0.000 2.854 134 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.686 134 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.686 134 G C 0.677 175.599 174.900 0.035 0.000 1.202 134 G CA -0.017 45.096 45.100 0.022 0.000 0.878 134 G HN 0.984 nan 8.290 nan 0.000 0.583 135 G N 0.520 109.354 108.800 0.057 0.000 2.147 135 G HA2 0.017 3.975 3.960 -0.003 0.000 0.244 135 G HA3 0.017 3.975 3.960 -0.003 0.000 0.244 135 G C 1.643 176.627 174.900 0.140 0.000 1.005 135 G CA 1.611 46.765 45.100 0.090 0.000 0.713 135 G HN 2.632 nan 8.290 nan 0.000 0.515 136 T N -1.062 113.578 114.554 0.142 0.000 2.821 136 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 136 T C 2.377 177.204 174.700 0.210 0.000 1.046 136 T CA 1.665 63.887 62.100 0.203 0.000 1.139 136 T CB -0.285 68.750 68.868 0.278 0.000 0.871 136 T HN 0.869 nan 8.240 nan 0.000 0.454 137 R N 0.552 121.116 120.500 0.106 0.000 2.096 137 R HA -0.024 4.314 4.340 -0.003 0.000 0.235 137 R C 2.323 178.657 176.300 0.056 0.000 1.127 137 R CA 1.555 57.667 56.100 0.019 0.000 0.968 137 R CB -1.505 28.729 30.300 -0.109 0.000 0.861 137 R HN 0.432 nan 8.270 nan 0.000 0.440 138 C N 1.204 120.543 119.300 0.065 0.000 2.473 138 C HA 0.103 4.561 4.460 -0.003 0.000 0.279 138 C C 3.239 178.261 174.990 0.054 0.000 1.250 138 C CA 0.953 60.006 59.018 0.057 0.000 1.713 138 C CB -0.943 26.841 27.740 0.074 0.000 2.066 138 C HN 0.731 nan 8.230 nan 0.000 0.474 139 A N 0.918 123.793 122.820 0.092 0.000 1.927 139 A HA -0.107 4.211 4.320 -0.003 0.000 0.220 139 A C 2.364 179.973 177.584 0.041 0.000 1.185 139 A CA 2.446 54.513 52.037 0.049 0.000 0.639 139 A CB -1.398 17.689 19.000 0.144 0.000 0.820 139 A HN 0.610 nan 8.150 nan 0.000 0.451 140 G N -0.257 108.605 108.800 0.102 0.000 2.440 140 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 140 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 140 G C 1.527 176.472 174.900 0.075 0.000 1.154 140 G CA 1.176 46.348 45.100 0.120 0.000 0.767 140 G HN 0.518 nan 8.290 nan 0.000 0.552 141 I N 0.631 121.234 120.570 0.055 0.000 2.252 141 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 141 I C 2.974 179.095 176.117 0.008 0.000 1.102 141 I CA 1.291 62.609 61.300 0.029 0.000 1.385 141 I CB -0.457 37.554 38.000 0.017 0.000 1.064 141 I HN 0.083 nan 8.210 nan 0.000 0.414 142 T N 0.880 115.427 114.554 -0.011 0.000 2.684 142 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 142 T C 2.040 176.721 174.700 -0.032 0.000 1.036 142 T CA 1.647 63.724 62.100 -0.039 0.000 1.148 142 T CB -0.311 68.497 68.868 -0.101 0.000 0.863 142 T HN 0.479 nan 8.240 nan 0.000 0.436 143 A N 1.140 123.945 122.820 -0.026 0.000 1.969 143 A HA 0.273 4.591 4.320 -0.003 0.000 0.218 143 A C 2.603 180.193 177.584 0.010 0.000 1.169 143 A CA 1.621 53.651 52.037 -0.013 0.000 0.635 143 A CB -0.933 18.064 19.000 -0.004 0.000 0.810 143 A HN 0.498 nan 8.150 nan 0.000 0.445 144 A N -0.730 122.101 122.820 0.019 0.000 1.902 144 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 144 A C 2.462 180.052 177.584 0.010 0.000 1.181 144 A CA 2.068 54.118 52.037 0.020 0.000 0.623 144 A CB -1.012 18.003 19.000 0.026 0.000 0.818 144 A HN 0.527 nan 8.150 nan 0.000 0.443 145 S N -0.646 115.060 115.700 0.009 0.000 2.383 145 S HA -0.139 4.329 4.470 -0.003 0.000 0.229 145 S C 1.880 176.488 174.600 0.013 0.000 1.030 145 S CA 1.711 59.917 58.200 0.012 0.000 1.002 145 S CB -0.463 62.746 63.200 0.016 0.000 0.829 145 S HN 0.312 nan 8.310 nan 0.000 0.467 146 V N 1.805 121.724 119.914 0.008 0.000 2.379 146 V HA -0.061 4.057 4.120 -0.003 0.000 0.245 146 V C 2.808 178.904 176.094 0.003 0.000 1.044 146 V CA 1.591 63.894 62.300 0.004 0.000 1.036 146 V CB -1.315 30.506 31.823 -0.003 0.000 0.664 146 V HN 0.587 nan 8.190 nan 0.000 0.453 147 A N -0.064 122.759 122.820 0.004 0.000 1.902 147 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 147 A C 2.147 179.723 177.584 -0.014 0.000 1.181 147 A CA 1.519 53.554 52.037 -0.003 0.000 0.623 147 A CB -0.523 18.481 19.000 0.007 0.000 0.818 147 A HN 0.374 nan 8.150 nan 0.000 0.443 148 L N -0.477 120.741 121.223 -0.007 0.000 2.012 148 L HA -0.169 4.170 4.340 -0.003 0.000 0.210 148 L C 2.972 179.842 176.870 -0.000 0.000 1.073 148 L CA 2.118 56.954 54.840 -0.007 0.000 0.748 148 L CB -1.599 40.462 42.059 0.003 0.000 0.891 148 L HN 0.445 nan 8.230 nan 0.000 0.431 149 A N -0.775 122.049 122.820 0.005 0.000 1.898 149 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 149 A C 2.127 179.711 177.584 0.001 0.000 1.181 149 A CA 1.634 53.677 52.037 0.009 0.000 0.620 149 A CB -0.685 18.323 19.000 0.013 0.000 0.819 149 A HN 0.427 nan 8.150 nan 0.000 0.442 150 D N 0.060 120.456 120.400 -0.007 0.000 2.182 150 D HA -0.047 4.591 4.640 -0.003 0.000 0.201 150 D C 1.792 178.076 176.300 -0.026 0.000 0.986 150 D CA 1.389 55.380 54.000 -0.015 0.000 0.847 150 D CB -0.152 40.639 40.800 -0.016 0.000 0.942 150 D HN 0.346 nan 8.370 nan 0.000 0.467 151 A N -0.808 121.992 122.820 -0.033 0.000 2.167 151 A HA 0.371 4.689 4.320 -0.003 0.000 0.214 151 A C 1.848 179.416 177.584 -0.026 0.000 1.151 151 A CA 1.115 53.123 52.037 -0.048 0.000 0.735 151 A CB -0.541 18.419 19.000 -0.065 0.000 0.802 151 A HN 0.490 nan 8.150 nan 0.000 0.467 152 G N -0.696 108.101 108.800 -0.004 0.000 2.149 152 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.235 152 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.235 152 G C -0.052 174.876 174.900 0.046 0.000 1.018 152 G CA 0.065 45.175 45.100 0.018 0.000 0.728 152 G HN 0.328 nan 8.290 nan 0.000 0.508 153 I N 1.813 122.408 120.570 0.043 0.000 2.533 153 I HA 0.198 4.366 4.170 -0.003 0.000 0.284 153 I C -1.462 174.713 176.117 0.097 0.000 1.109 153 I CA -2.551 58.802 61.300 0.088 0.000 1.412 153 I CB 0.153 38.189 38.000 0.060 0.000 1.396 153 I HN -0.023 nan 8.210 nan 0.000 0.543 154 P HA 0.213 nan 4.420 nan 0.000 0.266 154 P C -0.770 176.562 177.300 0.054 0.000 1.215 154 P CA 0.074 63.220 63.100 0.076 0.000 0.763 154 P CB 0.550 32.283 31.700 0.055 0.000 0.806 155 M N 2.979 122.600 119.600 0.035 0.000 2.464 155 M HA 0.376 4.854 4.480 -0.003 0.000 0.308 155 M C 1.572 177.881 176.300 0.015 0.000 1.127 155 M CA -0.739 54.577 55.300 0.026 0.000 0.913 155 M CB 3.255 35.871 32.600 0.028 0.000 1.689 155 M HN 0.244 nan 8.290 nan 0.000 0.445 156 R N -0.100 120.405 120.500 0.008 0.000 2.200 156 R HA 0.200 4.538 4.340 -0.003 0.000 0.208 156 R C -0.177 176.125 176.300 0.004 0.000 1.033 156 R CA 0.722 56.824 56.100 0.002 0.000 1.000 156 R CB 0.268 30.565 30.300 -0.005 0.000 0.906 156 R HN 0.640 nan 8.270 nan 0.000 0.462 157 D N -1.038 119.364 120.400 0.004 0.000 2.692 157 D HA 0.222 4.861 4.640 -0.003 0.000 0.290 157 D C -1.498 174.807 176.300 0.007 0.000 1.281 157 D CA -0.812 53.189 54.000 0.001 0.000 0.804 157 D CB 1.375 42.157 40.800 -0.031 0.000 1.331 157 D HN -0.062 nan 8.370 nan 0.000 0.432 158 M N 0.657 120.264 119.600 0.011 0.000 2.227 158 M HA 0.493 4.971 4.480 -0.003 0.000 0.316 158 M C -0.853 175.422 176.300 -0.043 0.000 1.144 158 M CA -0.202 55.114 55.300 0.025 0.000 1.121 158 M CB 1.381 34.076 32.600 0.159 0.000 1.440 158 M HN 0.163 nan 8.290 nan 0.000 0.473 159 V N 2.994 122.895 119.914 -0.020 0.000 2.555 159 V HA 0.771 4.889 4.120 -0.003 0.000 0.302 159 V C -1.036 175.041 176.094 -0.028 0.000 1.038 159 V CA -0.810 61.467 62.300 -0.037 0.000 0.887 159 V CB 1.565 33.377 31.823 -0.019 0.000 0.991 159 V HN 0.658 nan 8.190 nan 0.000 0.434 160 V N 3.538 123.422 119.914 -0.049 0.000 2.841 160 V HA 0.971 5.089 4.120 -0.003 0.000 0.310 160 V C -0.447 175.626 176.094 -0.035 0.000 1.090 160 V CA 0.002 62.282 62.300 -0.034 0.000 0.930 160 V CB 2.043 33.850 31.823 -0.027 0.000 1.014 160 V HN 1.235 nan 8.190 nan 0.000 0.425 161 A N 4.549 127.352 122.820 -0.030 0.000 2.469 161 A HA 0.972 5.290 4.320 -0.003 0.000 0.299 161 A C -0.912 176.668 177.584 -0.006 0.000 1.098 161 A CA -0.216 51.812 52.037 -0.014 0.000 0.737 161 A CB 1.818 20.817 19.000 -0.001 0.000 1.312 161 A HN 1.835 nan 8.150 nan 0.000 0.414 162 C N 0.421 119.732 119.300 0.019 0.000 3.283 162 C HA 0.752 5.210 4.460 -0.003 0.000 0.359 162 C C -0.410 174.613 174.990 0.055 0.000 1.160 162 C CA 0.365 59.419 59.018 0.060 0.000 1.232 162 C CB 0.625 28.394 27.740 0.049 0.000 1.571 162 C HN 1.836 nan 8.230 nan 0.000 0.522 163 A N 2.887 125.754 122.820 0.079 0.000 2.312 163 A HA 0.930 5.248 4.320 -0.003 0.000 0.326 163 A C 0.050 177.653 177.584 0.030 0.000 1.172 163 A CA 0.363 52.428 52.037 0.047 0.000 0.821 163 A CB 1.063 20.093 19.000 0.050 0.000 1.166 163 A HN 2.091 nan 8.150 nan 0.000 0.493 164 A N 0.880 123.706 122.820 0.010 0.000 2.309 164 A HA 1.015 5.333 4.320 -0.003 0.000 0.317 164 A C 0.381 177.974 177.584 0.014 0.000 1.134 164 A CA -0.080 51.959 52.037 0.003 0.000 0.866 164 A CB 1.381 20.370 19.000 -0.019 0.000 1.329 164 A HN 2.298 nan 8.150 nan 0.000 0.477 165 G N -0.778 108.035 108.800 0.021 0.000 2.494 165 G HA2 0.521 4.479 3.960 -0.003 0.000 0.308 165 G HA3 0.521 4.479 3.960 -0.003 0.000 0.308 165 G C -1.496 173.427 174.900 0.039 0.000 1.263 165 G CA -0.177 44.942 45.100 0.031 0.000 0.840 165 G HN 0.820 nan 8.290 nan 0.000 0.479 166 K N -0.929 119.494 120.400 0.038 0.000 2.513 166 K HA 0.651 4.969 4.320 -0.003 0.000 0.251 166 K C -0.811 175.807 176.600 0.030 0.000 0.939 166 K CA -0.641 55.669 56.287 0.038 0.000 0.793 166 K CB 2.499 35.022 32.500 0.039 0.000 1.241 166 K HN 0.638 nan 8.250 nan 0.000 0.431 167 V N 2.279 122.210 119.914 0.028 0.000 3.442 167 V HA 0.352 4.470 4.120 -0.003 0.000 0.205 167 V C 0.633 176.738 176.094 0.017 0.000 1.320 167 V CA 1.004 63.317 62.300 0.021 0.000 1.306 167 V CB 1.010 32.844 31.823 0.019 0.000 1.267 167 V HN 0.810 nan 8.190 nan 0.000 0.538 168 G N 0.281 109.092 108.800 0.018 0.000 3.639 168 G HA2 0.256 4.214 3.960 -0.003 0.000 0.279 168 G HA3 0.256 4.214 3.960 -0.003 0.000 0.279 168 G C 0.113 175.017 174.900 0.007 0.000 1.312 168 G CA 0.555 45.662 45.100 0.012 0.000 1.355 168 G HN 0.609 nan 8.290 nan 0.000 0.595 169 D N -1.045 119.360 120.400 0.009 0.000 3.059 169 D HA -0.169 4.470 4.640 -0.003 0.000 0.220 169 D C 0.545 176.846 176.300 0.002 0.000 1.169 169 D CA 1.385 55.388 54.000 0.005 0.000 0.902 169 D CB -0.748 40.052 40.800 -0.000 0.000 1.116 169 D HN 0.623 nan 8.370 nan 0.000 0.417 170 Q N 0.369 120.174 119.800 0.008 0.000 2.333 170 Q HA 0.453 4.791 4.340 -0.003 0.000 0.267 170 Q C -0.670 175.351 176.000 0.035 0.000 1.012 170 Q CA -0.686 55.120 55.803 0.006 0.000 0.824 170 Q CB 1.966 30.708 28.738 0.006 0.000 1.290 170 Q HN -0.044 nan 8.270 nan 0.000 0.449 171 V N 5.158 125.095 119.914 0.038 0.000 2.439 171 V HA 0.227 4.345 4.120 -0.003 0.000 0.271 171 V C 0.250 176.441 176.094 0.160 0.000 1.040 171 V CA -0.037 62.307 62.300 0.073 0.000 1.002 171 V CB 0.424 32.281 31.823 0.056 0.000 1.000 171 V HN 0.597 nan 8.190 nan 0.000 0.477 172 V N 4.213 124.208 119.914 0.135 0.000 3.126 172 V HA 0.797 4.915 4.120 -0.003 0.000 0.314 172 V C -0.900 175.231 176.094 0.060 0.000 1.138 172 V CA -1.219 61.174 62.300 0.156 0.000 1.034 172 V CB 2.178 34.071 31.823 0.117 0.000 1.075 172 V HN 0.584 nan 8.190 nan 0.000 0.442 173 L N 2.230 123.452 121.223 -0.002 0.000 2.307 173 L HA 0.768 5.106 4.340 -0.003 0.000 0.284 173 L C -0.276 176.577 176.870 -0.029 0.000 1.023 173 L CA 0.631 55.450 54.840 -0.036 0.000 0.810 173 L CB 0.780 42.776 42.059 -0.104 0.000 1.231 173 L HN 1.155 nan 8.230 nan 0.000 0.423 174 D N 3.290 123.687 120.400 -0.005 0.000 3.908 174 D HA -0.216 4.422 4.640 -0.003 0.000 0.237 174 D C -1.237 175.025 176.300 -0.063 0.000 1.091 174 D CA 0.479 54.472 54.000 -0.011 0.000 1.147 174 D CB -0.356 40.445 40.800 0.002 0.000 0.857 174 D HN 0.465 nan 8.370 nan 0.000 0.410 175 L N 2.711 123.912 121.223 -0.037 0.000 2.367 175 L HA 0.360 4.698 4.340 -0.003 0.000 0.275 175 L C 0.872 177.701 176.870 -0.068 0.000 1.129 175 L CA 0.242 55.060 54.840 -0.037 0.000 0.839 175 L CB 0.963 43.017 42.059 -0.009 0.000 1.133 175 L HN 0.498 nan 8.230 nan 0.000 0.453 176 S N 2.405 118.061 115.700 -0.072 0.000 2.603 176 S HA 0.144 4.612 4.470 -0.003 0.000 0.268 176 S C 1.044 175.617 174.600 -0.044 0.000 1.317 176 S CA -0.015 58.136 58.200 -0.082 0.000 1.012 176 S CB 0.634 63.788 63.200 -0.078 0.000 0.926 176 S HN 0.742 nan 8.310 nan 0.000 0.539 177 E N 0.440 120.618 120.200 -0.037 0.000 2.160 177 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 177 E C 1.621 178.216 176.600 -0.008 0.000 0.991 177 E CA 1.478 57.871 56.400 -0.012 0.000 0.810 177 E CB -0.192 29.506 29.700 -0.003 0.000 0.742 177 E HN 0.797 nan 8.360 nan 0.000 0.466 178 E N 1.032 121.224 120.200 -0.013 0.000 2.051 178 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 178 E C 1.594 178.190 176.600 -0.005 0.000 0.991 178 E CA 1.666 58.061 56.400 -0.007 0.000 0.799 178 E CB -0.015 29.679 29.700 -0.010 0.000 0.748 178 E HN 0.363 nan 8.360 nan 0.000 0.449 179 E N -0.042 120.152 120.200 -0.010 0.000 2.472 179 E HA -0.146 4.202 4.350 -0.003 0.000 0.200 179 E C 1.048 177.648 176.600 0.000 0.000 1.046 179 E CA 0.536 56.933 56.400 -0.005 0.000 0.871 179 E CB 0.037 29.732 29.700 -0.009 0.000 0.806 179 E HN 0.252 nan 8.360 nan 0.000 0.533 180 D N 0.831 121.231 120.400 0.000 0.000 2.249 180 D HA -0.082 4.556 4.640 -0.003 0.000 0.205 180 D C 1.722 178.027 176.300 0.008 0.000 0.962 180 D CA 0.654 54.658 54.000 0.006 0.000 0.860 180 D CB 0.269 41.073 40.800 0.007 0.000 0.955 180 D HN 0.065 nan 8.370 nan 0.000 0.505 181 K N 0.680 121.084 120.400 0.007 0.000 1.965 181 K HA -0.085 4.233 4.320 -0.003 0.000 0.214 181 K C 1.539 178.144 176.600 0.008 0.000 1.042 181 K CA 1.060 57.352 56.287 0.008 0.000 0.950 181 K CB 0.094 32.598 32.500 0.007 0.000 0.733 181 K HN -0.167 nan 8.250 nan 0.000 0.441 182 E N 0.636 120.840 120.200 0.007 0.000 2.516 182 E HA 0.003 4.351 4.350 -0.003 0.000 0.199 182 E C 0.361 176.967 176.600 0.010 0.000 1.069 182 E CA 0.423 56.828 56.400 0.008 0.000 0.876 182 E CB -0.070 29.634 29.700 0.007 0.000 0.843 182 E HN 0.443 nan 8.360 nan 0.000 0.530 183 G N 1.145 109.952 108.800 0.011 0.000 2.365 183 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.249 183 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.249 183 G C 0.547 175.457 174.900 0.017 0.000 1.288 183 G CA -0.289 44.819 45.100 0.014 0.000 0.887 183 G HN 0.112 nan 8.290 nan 0.000 0.524 184 Q N 0.458 120.270 119.800 0.020 0.000 2.389 184 Q HA 0.348 4.686 4.340 -0.003 0.000 0.204 184 Q C 0.901 176.918 176.000 0.029 0.000 0.944 184 Q CA 0.945 56.762 55.803 0.022 0.000 0.908 184 Q CB 0.352 29.103 28.738 0.022 0.000 1.002 184 Q HN 0.699 nan 8.270 nan 0.000 0.493 185 A N 0.397 123.236 122.820 0.033 0.000 2.590 185 A HA 0.463 4.781 4.320 -0.003 0.000 0.296 185 A C -2.044 175.566 177.584 0.044 0.000 1.050 185 A CA -0.761 51.302 52.037 0.044 0.000 0.697 185 A CB 1.518 20.555 19.000 0.060 0.000 1.277 185 A HN 0.025 nan 8.150 nan 0.000 0.411 186 D N 0.149 120.579 120.400 0.049 0.000 2.787 186 D HA 0.605 5.244 4.640 -0.003 0.000 0.246 186 D C -1.191 175.148 176.300 0.064 0.000 1.150 186 D CA -0.048 53.979 54.000 0.045 0.000 0.864 186 D CB 2.025 42.845 40.800 0.033 0.000 1.481 186 D HN 0.429 nan 8.370 nan 0.000 0.509 187 V N 4.642 124.590 119.914 0.056 0.000 2.383 187 V HA 0.376 4.494 4.120 -0.003 0.000 0.264 187 V C -2.337 173.781 176.094 0.041 0.000 1.001 187 V CA -1.456 60.885 62.300 0.069 0.000 0.828 187 V CB 0.708 32.559 31.823 0.046 0.000 1.069 187 V HN 0.472 nan 8.190 nan 0.000 0.451 188 P HA 0.317 nan 4.420 nan 0.000 0.271 188 P C -0.596 176.721 177.300 0.029 0.000 1.216 188 P CA 0.128 63.247 63.100 0.032 0.000 0.776 188 P CB 1.313 33.028 31.700 0.025 0.000 0.881 189 V N 1.888 121.812 119.914 0.016 0.000 2.760 189 V HA 0.740 4.858 4.120 -0.003 0.000 0.309 189 V C -0.303 175.792 176.094 0.001 0.000 1.077 189 V CA -0.840 61.464 62.300 0.008 0.000 0.910 189 V CB 2.030 33.846 31.823 -0.011 0.000 1.008 189 V HN 0.673 nan 8.190 nan 0.000 0.424 190 A N 5.277 128.096 122.820 -0.002 0.000 2.371 190 A HA 1.007 5.325 4.320 -0.003 0.000 0.311 190 A C -0.831 176.741 177.584 -0.021 0.000 1.068 190 A CA -0.541 51.489 52.037 -0.012 0.000 0.744 190 A CB 1.359 20.354 19.000 -0.008 0.000 1.239 190 A HN 1.171 nan 8.150 nan 0.000 0.435 191 I N -1.020 119.528 120.570 -0.038 0.000 3.042 191 I HA 0.682 4.850 4.170 -0.003 0.000 0.310 191 I C -1.205 174.867 176.117 -0.074 0.000 1.117 191 I CA -1.198 60.072 61.300 -0.049 0.000 1.003 191 I CB 1.983 39.950 38.000 -0.054 0.000 1.228 191 I HN 0.428 nan 8.210 nan 0.000 0.443 192 L N 3.770 124.948 121.223 -0.075 0.000 2.259 192 L HA 0.387 4.725 4.340 -0.003 0.000 0.288 192 L C -1.742 175.046 176.870 -0.137 0.000 1.051 192 L CA -1.391 53.388 54.840 -0.101 0.000 0.824 192 L CB 0.895 42.915 42.059 -0.065 0.000 1.206 192 L HN 0.453 nan 8.230 nan 0.000 0.429 193 P HA -0.218 nan 4.420 nan 0.000 0.216 193 P C 1.561 178.770 177.300 -0.151 0.000 1.157 193 P CA 1.375 64.302 63.100 -0.288 0.000 0.880 193 P CB 0.117 31.374 31.700 -0.738 0.000 0.791 194 R N -0.558 119.871 120.500 -0.119 0.000 2.066 194 R HA -0.089 4.249 4.340 -0.003 0.000 0.232 194 R C 1.886 178.162 176.300 -0.039 0.000 1.131 194 R CA 2.284 58.352 56.100 -0.052 0.000 0.955 194 R CB -0.714 29.567 30.300 -0.031 0.000 0.851 194 R HN 0.261 nan 8.270 nan 0.000 0.432 195 T N -2.128 112.400 114.554 -0.043 0.000 3.044 195 T HA 0.171 4.519 4.350 -0.003 0.000 0.250 195 T C 0.547 175.229 174.700 -0.030 0.000 1.081 195 T CA -0.220 61.862 62.100 -0.030 0.000 1.040 195 T CB 0.294 69.147 68.868 -0.025 0.000 0.962 195 T HN 0.249 nan 8.240 nan 0.000 0.506 196 R N 0.359 120.833 120.500 -0.043 0.000 3.994 196 R HA -0.135 4.203 4.340 -0.003 0.000 0.403 196 R C -0.572 175.710 176.300 -0.031 0.000 1.126 196 R CA 0.828 56.904 56.100 -0.040 0.000 1.143 196 R CB -2.603 27.680 30.300 -0.028 0.000 1.695 196 R HN 0.656 nan 8.270 nan 0.000 0.555 197 E N 1.169 121.351 120.200 -0.029 0.000 2.417 197 E HA 0.110 4.458 4.350 -0.003 0.000 0.261 197 E C 0.448 177.036 176.600 -0.019 0.000 1.000 197 E CA 0.121 56.509 56.400 -0.020 0.000 0.919 197 E CB 0.360 30.049 29.700 -0.019 0.000 0.955 197 E HN 0.170 nan 8.360 nan 0.000 0.455 198 I N 3.093 123.659 120.570 -0.008 0.000 2.471 198 I HA -0.032 4.136 4.170 -0.003 0.000 0.286 198 I C 1.312 177.428 176.117 -0.000 0.000 1.079 198 I CA 0.360 61.658 61.300 -0.002 0.000 1.398 198 I CB 1.035 39.043 38.000 0.014 0.000 1.403 198 I HN 0.580 nan 8.210 nan 0.000 0.530 199 T N 6.119 120.671 114.554 -0.004 0.000 2.964 199 T HA 0.321 4.669 4.350 -0.003 0.000 0.249 199 T C -0.055 174.645 174.700 0.000 0.000 1.000 199 T CA 0.070 62.167 62.100 -0.005 0.000 0.992 199 T CB 0.321 69.182 68.868 -0.012 0.000 1.087 199 T HN 0.425 nan 8.240 nan 0.000 0.489 200 L N 1.531 122.756 121.223 0.003 0.000 2.409 200 L HA 0.814 5.152 4.340 -0.003 0.000 0.262 200 L C -2.237 174.646 176.870 0.022 0.000 0.992 200 L CA -0.997 53.848 54.840 0.008 0.000 0.817 200 L CB 2.289 44.349 42.059 0.003 0.000 1.350 200 L HN 0.082 nan 8.230 nan 0.000 0.411 201 L N 3.322 124.564 121.223 0.032 0.000 2.676 201 L HA 0.512 4.850 4.340 -0.003 0.000 0.262 201 L C -1.585 175.322 176.870 0.062 0.000 0.932 201 L CA 0.169 55.046 54.840 0.062 0.000 0.932 201 L CB 2.122 44.237 42.059 0.093 0.000 1.355 201 L HN 0.762 nan 8.230 nan 0.000 0.421 202 Q N 1.941 121.785 119.800 0.073 0.000 2.528 202 Q HA 0.878 5.216 4.340 -0.003 0.000 0.289 202 Q C -1.504 174.558 176.000 0.105 0.000 1.091 202 Q CA -1.056 54.784 55.803 0.063 0.000 0.797 202 Q CB 2.670 31.425 28.738 0.030 0.000 1.466 202 Q HN 0.630 nan 8.270 nan 0.000 0.436 203 S N 0.611 116.357 115.700 0.078 0.000 2.543 203 S HA 0.489 4.957 4.470 -0.003 0.000 0.273 203 S C -1.993 172.634 174.600 0.045 0.000 1.152 203 S CA -0.625 57.633 58.200 0.096 0.000 0.910 203 S CB 1.212 64.494 63.200 0.137 0.000 1.105 203 S HN 0.685 nan 8.310 nan 0.000 0.465 204 D N 2.431 122.859 120.400 0.046 0.000 2.727 204 D HA 0.840 5.478 4.640 -0.003 0.000 0.264 204 D C 1.063 177.383 176.300 0.033 0.000 1.101 204 D CA 0.338 54.354 54.000 0.027 0.000 1.122 204 D CB 0.365 41.177 40.800 0.019 0.000 1.390 204 D HN 1.368 nan 8.370 nan 0.000 0.606 205 G N 0.130 108.943 108.800 0.022 0.000 2.509 205 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.259 205 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.259 205 G C -0.529 174.384 174.900 0.022 0.000 1.169 205 G CA 0.264 45.378 45.100 0.023 0.000 0.953 205 G HN 0.939 nan 8.290 nan 0.000 0.563 206 N N -0.443 118.274 118.700 0.029 0.000 2.571 206 N HA 0.625 5.364 4.740 -0.003 0.000 0.286 206 N C -0.984 174.550 175.510 0.040 0.000 1.138 206 N CA -0.440 52.626 53.050 0.026 0.000 0.859 206 N CB 0.867 39.365 38.487 0.017 0.000 1.414 206 N HN 0.666 nan 8.380 nan 0.000 0.529 207 L N 1.567 122.820 121.223 0.051 0.000 2.381 207 L HA 0.612 4.950 4.340 -0.003 0.000 0.268 207 L C 0.473 177.380 176.870 0.063 0.000 0.997 207 L CA -0.996 53.891 54.840 0.079 0.000 0.818 207 L CB 2.134 44.285 42.059 0.153 0.000 1.310 207 L HN 0.519 nan 8.230 nan 0.000 0.416 208 T N -1.650 112.943 114.554 0.065 0.000 2.868 208 T HA 0.251 4.599 4.350 -0.003 0.000 0.292 208 T C -2.005 172.749 174.700 0.090 0.000 1.028 208 T CA -1.619 60.514 62.100 0.053 0.000 1.059 208 T CB 1.204 70.096 68.868 0.040 0.000 0.991 208 T HN 0.327 nan 8.240 nan 0.000 0.531 209 P HA -0.119 nan 4.420 nan 0.000 0.218 209 P C 1.488 178.877 177.300 0.148 0.000 1.146 209 P CA 0.747 63.907 63.100 0.100 0.000 0.813 209 P CB 0.114 31.843 31.700 0.047 0.000 0.778 210 E N 0.330 120.587 120.200 0.095 0.000 2.072 210 E HA -0.184 4.164 4.350 -0.003 0.000 0.190 210 E C 1.778 178.424 176.600 0.076 0.000 0.982 210 E CA 1.205 57.649 56.400 0.074 0.000 0.803 210 E CB -0.187 29.539 29.700 0.043 0.000 0.755 210 E HN 0.291 nan 8.360 nan 0.000 0.453 211 E N -0.312 119.938 120.200 0.084 0.000 2.077 211 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 211 E C 1.966 178.621 176.600 0.092 0.000 0.989 211 E CA 1.095 57.539 56.400 0.074 0.000 0.800 211 E CB -0.298 29.447 29.700 0.074 0.000 0.746 211 E HN 0.220 nan 8.360 nan 0.000 0.452 212 F N 2.054 122.011 119.950 0.013 0.000 2.102 212 F HA -0.200 4.326 4.527 -0.003 0.000 0.298 212 F C 2.259 178.069 175.800 0.016 0.000 1.105 212 F CA 1.813 59.821 58.000 0.014 0.000 1.239 212 F CB -0.077 38.928 39.000 0.009 0.000 0.991 212 F HN -0.075 nan 8.300 nan 0.000 0.474 213 E N 0.071 120.282 120.200 0.019 0.000 2.097 213 E HA -0.289 4.059 4.350 -0.003 0.000 0.196 213 E C 2.397 178.915 176.600 -0.136 0.000 1.000 213 E CA 1.506 57.862 56.400 -0.074 0.000 0.804 213 E CB -0.118 29.613 29.700 0.052 0.000 0.740 213 E HN 0.408 nan 8.360 nan 0.000 0.454 214 R N -0.214 120.242 120.500 -0.074 0.000 2.070 214 R HA -0.131 4.207 4.340 -0.003 0.000 0.233 214 R C 2.374 178.620 176.300 -0.090 0.000 1.137 214 R CA 1.502 57.574 56.100 -0.048 0.000 0.945 214 R CB -0.331 29.968 30.300 -0.002 0.000 0.845 214 R HN 0.204 nan 8.270 nan 0.000 0.430 215 A N 0.723 123.455 122.820 -0.147 0.000 1.898 215 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 215 A C 2.028 179.474 177.584 -0.231 0.000 1.181 215 A CA 1.026 52.973 52.037 -0.151 0.000 0.620 215 A CB -0.545 18.378 19.000 -0.128 0.000 0.819 215 A HN 0.261 nan 8.150 nan 0.000 0.442 216 L N 0.353 121.312 121.223 -0.439 0.000 1.990 216 L HA -0.224 4.114 4.340 -0.003 0.000 0.213 216 L C 1.701 178.460 176.870 -0.185 0.000 1.072 216 L CA 2.686 57.297 54.840 -0.382 0.000 0.755 216 L CB -0.685 41.050 42.059 -0.539 0.000 0.889 216 L HN 0.364 nan 8.230 nan 0.000 0.432 217 D N -0.872 119.439 120.400 -0.148 0.000 2.144 217 D HA -0.169 4.469 4.640 -0.003 0.000 0.199 217 D C 2.172 178.442 176.300 -0.050 0.000 0.984 217 D CA 1.222 55.177 54.000 -0.075 0.000 0.834 217 D CB -0.191 40.581 40.800 -0.047 0.000 0.955 217 D HN 0.284 nan 8.370 nan 0.000 0.465 218 L N 0.809 122.004 121.223 -0.046 0.000 2.093 218 L HA 0.000 4.338 4.340 -0.003 0.000 0.208 218 L C 2.112 178.956 176.870 -0.044 0.000 1.085 218 L CA 1.353 56.175 54.840 -0.029 0.000 0.755 218 L CB -0.745 41.316 42.059 0.003 0.000 0.904 218 L HN -0.047 nan 8.230 nan 0.000 0.435 219 A N -1.374 121.414 122.820 -0.052 0.000 1.898 219 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 219 A C 2.274 179.838 177.584 -0.034 0.000 1.181 219 A CA 1.788 53.803 52.037 -0.038 0.000 0.620 219 A CB -1.014 17.958 19.000 -0.046 0.000 0.819 219 A HN 0.251 nan 8.150 nan 0.000 0.442 220 V N 0.232 120.119 119.914 -0.045 0.000 2.392 220 V HA -0.283 3.835 4.120 -0.003 0.000 0.249 220 V C 2.418 178.494 176.094 -0.030 0.000 1.059 220 V CA 2.316 64.593 62.300 -0.038 0.000 1.051 220 V CB -0.789 31.009 31.823 -0.042 0.000 0.658 220 V HN 0.631 nan 8.190 nan 0.000 0.455 221 E N 0.042 120.224 120.200 -0.030 0.000 2.077 221 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 221 E C 2.324 178.910 176.600 -0.023 0.000 0.989 221 E CA 1.206 57.591 56.400 -0.026 0.000 0.800 221 E CB -0.456 29.224 29.700 -0.034 0.000 0.746 221 E HN 0.664 nan 8.360 nan 0.000 0.452 222 G N 0.821 109.607 108.800 -0.023 0.000 2.418 222 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 222 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 222 G C 1.727 176.624 174.900 -0.004 0.000 1.158 222 G CA 0.951 46.047 45.100 -0.007 0.000 0.771 222 G HN 0.304 nan 8.290 nan 0.000 0.545 223 C N 0.457 119.751 119.300 -0.011 0.000 2.413 223 C HA -0.014 4.444 4.460 -0.003 0.000 0.276 223 C C 2.907 177.901 174.990 0.007 0.000 1.236 223 C CA 0.729 59.738 59.018 -0.016 0.000 1.735 223 C CB -1.183 26.537 27.740 -0.032 0.000 2.031 223 C HN 0.435 nan 8.230 nan 0.000 0.474 224 L N 0.084 121.310 121.223 0.006 0.000 2.083 224 L HA -0.157 4.182 4.340 -0.003 0.000 0.209 224 L C 2.904 179.810 176.870 0.059 0.000 1.083 224 L CA 1.456 56.320 54.840 0.040 0.000 0.752 224 L CB -0.686 41.383 42.059 0.018 0.000 0.899 224 L HN 0.366 nan 8.230 nan 0.000 0.433 225 R N 0.139 120.651 120.500 0.021 0.000 2.073 225 R HA -0.063 4.276 4.340 -0.003 0.000 0.229 225 R C 2.304 178.603 176.300 -0.002 0.000 1.120 225 R CA 1.249 57.353 56.100 0.007 0.000 0.967 225 R CB -0.275 30.022 30.300 -0.005 0.000 0.862 225 R HN 0.320 nan 8.270 nan 0.000 0.436 226 I N -0.341 120.223 120.570 -0.010 0.000 2.394 226 I HA -0.254 3.914 4.170 -0.003 0.000 0.251 226 I C 2.361 178.473 176.117 -0.007 0.000 1.136 226 I CA 1.091 62.359 61.300 -0.053 0.000 1.425 226 I CB -0.333 37.599 38.000 -0.113 0.000 1.079 226 I HN 0.202 nan 8.210 nan 0.000 0.425 227 H N 1.611 120.642 119.070 -0.065 0.000 2.387 227 H HA -0.177 4.377 4.556 -0.003 0.000 0.299 227 H C 2.032 177.333 175.328 -0.045 0.000 1.099 227 H CA 1.644 57.661 56.048 -0.052 0.000 1.315 227 H CB 0.058 29.797 29.762 -0.039 0.000 1.380 227 H HN 0.208 nan 8.280 nan 0.000 0.513 228 E N -0.094 120.031 120.200 -0.124 0.000 2.118 228 E HA -0.113 4.235 4.350 -0.003 0.000 0.195 228 E C 2.542 179.057 176.600 -0.141 0.000 0.992 228 E CA 1.208 57.509 56.400 -0.164 0.000 0.804 228 E CB -0.390 29.262 29.700 -0.080 0.000 0.741 228 E HN 0.422 nan 8.360 nan 0.000 0.458 229 V N 1.461 121.313 119.914 -0.103 0.000 2.453 229 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 229 V C 2.419 178.455 176.094 -0.096 0.000 1.048 229 V CA 1.472 63.718 62.300 -0.091 0.000 1.049 229 V CB -0.566 31.203 31.823 -0.090 0.000 0.672 229 V HN 0.208 nan 8.190 nan 0.000 0.457 230 Q N 0.211 119.950 119.800 -0.102 0.000 2.020 230 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 230 Q C 2.399 178.334 176.000 -0.109 0.000 0.982 230 Q CA 1.585 57.340 55.803 -0.080 0.000 0.838 230 Q CB -0.239 28.492 28.738 -0.013 0.000 0.899 230 Q HN 0.595 nan 8.270 nan 0.000 0.423 231 K N 0.383 120.659 120.400 -0.207 0.000 2.097 231 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 231 K C 1.987 178.520 176.600 -0.111 0.000 1.049 231 K CA 1.207 57.382 56.287 -0.186 0.000 0.933 231 K CB -0.025 32.305 32.500 -0.283 0.000 0.717 231 K HN 0.077 nan 8.250 nan 0.000 0.442 232 E N 1.210 121.349 120.200 -0.102 0.000 2.152 232 E HA -0.061 4.287 4.350 -0.003 0.000 0.192 232 E C 1.736 178.308 176.600 -0.047 0.000 0.983 232 E CA 1.168 57.528 56.400 -0.067 0.000 0.818 232 E CB -0.086 29.578 29.700 -0.061 0.000 0.758 232 E HN 0.245 nan 8.360 nan 0.000 0.467 233 A N 0.449 123.241 122.820 -0.048 0.000 1.902 233 A HA -0.110 4.209 4.320 -0.003 0.000 0.217 233 A C 2.276 179.846 177.584 -0.023 0.000 1.181 233 A CA 1.378 53.397 52.037 -0.030 0.000 0.623 233 A CB -0.715 18.267 19.000 -0.030 0.000 0.818 233 A HN 0.336 nan 8.150 nan 0.000 0.443 234 L N -1.246 119.960 121.223 -0.028 0.000 2.141 234 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 234 L C 2.767 179.625 176.870 -0.020 0.000 1.094 234 L CA 1.182 56.010 54.840 -0.020 0.000 0.763 234 L CB -0.408 41.639 42.059 -0.020 0.000 0.908 234 L HN 0.405 nan 8.230 nan 0.000 0.437 235 R N 0.710 121.194 120.500 -0.027 0.000 2.105 235 R HA -0.109 4.229 4.340 -0.003 0.000 0.239 235 R C 0.987 177.277 176.300 -0.017 0.000 1.135 235 R CA 0.913 56.999 56.100 -0.024 0.000 0.967 235 R CB 0.079 30.360 30.300 -0.031 0.000 0.861 235 R HN 0.280 nan 8.270 nan 0.000 0.442 236 K N 0.000 120.391 120.400 -0.016 0.000 2.780 236 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 236 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 236 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543