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 3k35_1_C DATA FIRST_RESID 13 DATA SEQUENCE KGKCGLPEIF DPPEELERKV WELARLVWQS SSVVFHTGAG ISTASGIPDF DATA SEQUENCE RGPHGVWTME ERGLAPKFDT TFESARPTQT HMALVQLERV GLLRFLVSQN DATA SEQUENCE VDGLHVRSGF PRDKLAELHG NMFVEECAKC KTQYVRDTVV GTMGLKATGR DATA SEQUENCE LCTVXXXXXX XACRGELRDT ILDWEDSLPD RDLALADEAS RNADLSITLG DATA SEQUENCE TSLQIRPSGN LPLATKRRGG RLVIVNLQPT KHDRHADLRI HGYVDEVMTR DATA SEQUENCE LMKHLGLEIP AWDGPRVLER ALPPLPRPPT PK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.513 176.600 -0.145 0.000 0.988 13 K CA 0.000 56.042 56.287 -0.409 0.000 0.838 13 K CB 0.000 32.303 32.500 -0.329 0.000 1.064 14 G N 0.138 108.894 108.800 -0.073 0.000 2.660 14 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.215 14 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.215 14 G C -0.806 174.112 174.900 0.030 0.000 1.345 14 G CA 0.007 45.113 45.100 0.011 0.000 0.877 14 G HN 0.775 nan 8.290 nan 0.000 0.549 15 K N -0.237 120.194 120.400 0.052 0.000 2.262 15 K HA 0.557 4.875 4.320 -0.003 0.000 0.282 15 K C -0.307 176.349 176.600 0.094 0.000 1.066 15 K CA -0.383 55.936 56.287 0.052 0.000 0.901 15 K CB 0.993 33.512 32.500 0.031 0.000 1.089 15 K HN 0.616 nan 8.250 nan 0.000 0.476 16 C N 1.354 120.715 119.300 0.102 0.000 2.493 16 C HA 0.571 5.029 4.460 -0.003 0.000 0.326 16 C C 1.287 176.339 174.990 0.102 0.000 1.200 16 C CA -0.443 58.660 59.018 0.142 0.000 1.739 16 C CB 0.755 28.610 27.740 0.191 0.000 2.300 16 C HN 1.099 nan 8.230 nan 0.000 0.500 17 G N 2.395 111.256 108.800 0.102 0.000 2.225 17 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.267 17 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.267 17 G C 0.043 174.976 174.900 0.055 0.000 1.024 17 G CA 0.017 45.165 45.100 0.081 0.000 0.784 17 G HN 0.749 nan 8.290 nan 0.000 0.507 18 L N 0.123 121.373 121.223 0.043 0.000 2.499 18 L HA 0.219 4.557 4.340 -0.003 0.000 0.281 18 L C -1.330 175.545 176.870 0.007 0.000 1.234 18 L CA -1.466 53.388 54.840 0.022 0.000 0.839 18 L CB 0.215 42.283 42.059 0.015 0.000 1.104 18 L HN -0.002 nan 8.230 nan 0.000 0.500 19 P HA 0.120 nan 4.420 nan 0.000 0.275 19 P C -0.976 176.280 177.300 -0.073 0.000 1.228 19 P CA -0.334 62.756 63.100 -0.017 0.000 0.786 19 P CB 0.568 32.262 31.700 -0.010 0.000 0.927 20 E N 1.305 121.437 120.200 -0.114 0.000 2.319 20 E HA 0.451 4.799 4.350 -0.003 0.000 0.268 20 E C -0.250 176.050 176.600 -0.500 0.000 1.050 20 E CA -0.439 55.768 56.400 -0.323 0.000 0.878 20 E CB 0.708 30.162 29.700 -0.410 0.000 1.066 20 E HN 0.336 nan 8.360 nan 0.000 0.406 21 I N 1.646 121.783 120.570 -0.721 0.000 2.608 21 I HA 0.363 4.531 4.170 -0.003 0.000 0.295 21 I C -1.141 174.500 176.117 -0.795 0.000 1.049 21 I CA -0.710 60.186 61.300 -0.673 0.000 1.063 21 I CB 1.261 38.781 38.000 -0.801 0.000 1.248 21 I HN 0.363 nan 8.210 nan 0.000 0.424 22 F N 2.669 122.569 119.950 -0.084 0.000 2.536 22 F HA 0.352 4.878 4.527 -0.002 0.000 0.322 22 F C -0.248 175.560 175.800 0.013 0.000 1.144 22 F CA -0.989 57.007 58.000 -0.007 0.000 0.924 22 F CB 1.232 40.237 39.000 0.008 0.000 1.181 22 F HN 0.291 nan 8.300 nan 0.000 0.438 23 D N 5.474 125.993 120.400 0.198 0.000 2.383 23 D HA 0.137 4.775 4.640 -0.003 0.000 0.252 23 D C -2.005 174.388 176.300 0.155 0.000 1.166 23 D CA -0.709 53.381 54.000 0.150 0.000 0.879 23 D CB 0.926 41.808 40.800 0.137 0.000 1.164 23 D HN 0.191 nan 8.370 nan 0.000 0.462 24 P HA 0.111 nan 4.420 nan 0.000 0.272 24 P C -2.084 175.268 177.300 0.086 0.000 1.240 24 P CA -1.114 62.041 63.100 0.092 0.000 0.791 24 P CB 0.342 32.082 31.700 0.066 0.000 0.978 25 P HA -0.225 nan 4.420 nan 0.000 0.214 25 P C 1.816 179.160 177.300 0.074 0.000 1.169 25 P CA 2.706 65.849 63.100 0.071 0.000 0.908 25 P CB -0.566 31.165 31.700 0.051 0.000 0.791 26 E N 0.361 120.598 120.200 0.061 0.000 2.110 26 E HA -0.254 4.094 4.350 -0.003 0.000 0.193 26 E C 1.880 178.522 176.600 0.071 0.000 0.988 26 E CA 1.602 58.038 56.400 0.060 0.000 0.804 26 E CB -1.492 28.234 29.700 0.043 0.000 0.745 26 E HN 0.491 nan 8.360 nan 0.000 0.458 27 E N -0.650 119.593 120.200 0.071 0.000 2.150 27 E HA -0.046 4.302 4.350 -0.003 0.000 0.193 27 E C 2.205 178.860 176.600 0.093 0.000 0.985 27 E CA 0.963 57.408 56.400 0.075 0.000 0.814 27 E CB -0.076 29.666 29.700 0.069 0.000 0.752 27 E HN 0.433 nan 8.360 nan 0.000 0.466 28 L N 1.443 122.727 121.223 0.102 0.000 2.056 28 L HA -0.144 4.195 4.340 -0.003 0.000 0.207 28 L C 2.158 179.111 176.870 0.137 0.000 1.078 28 L CA 1.737 56.647 54.840 0.117 0.000 0.749 28 L CB -0.159 41.974 42.059 0.124 0.000 0.901 28 L HN -0.097 nan 8.230 nan 0.000 0.433 29 E N -0.376 119.910 120.200 0.143 0.000 2.058 29 E HA -0.216 4.133 4.350 -0.003 0.000 0.194 29 E C 2.466 179.187 176.600 0.203 0.000 0.997 29 E CA 1.458 57.975 56.400 0.195 0.000 0.801 29 E CB -0.109 29.688 29.700 0.162 0.000 0.746 29 E HN 0.228 nan 8.360 nan 0.000 0.450 30 R N 0.024 120.612 120.500 0.146 0.000 2.096 30 R HA -0.103 4.235 4.340 -0.003 0.000 0.240 30 R C 2.443 178.841 176.300 0.164 0.000 1.139 30 R CA 1.926 58.114 56.100 0.147 0.000 0.952 30 R CB -0.729 29.632 30.300 0.103 0.000 0.854 30 R HN 0.336 nan 8.270 nan 0.000 0.436 31 K N -0.267 120.209 120.400 0.127 0.000 2.057 31 K HA -0.040 4.278 4.320 -0.003 0.000 0.207 31 K C 2.180 178.832 176.600 0.087 0.000 1.049 31 K CA 1.625 57.969 56.287 0.096 0.000 0.931 31 K CB -0.339 32.209 32.500 0.080 0.000 0.714 31 K HN 0.124 nan 8.250 nan 0.000 0.440 32 V N 0.837 120.828 119.914 0.128 0.000 2.407 32 V HA -0.240 3.879 4.120 -0.003 0.000 0.248 32 V C 1.932 178.057 176.094 0.050 0.000 1.055 32 V CA 1.393 63.772 62.300 0.131 0.000 1.049 32 V CB -0.550 31.417 31.823 0.239 0.000 0.662 32 V HN 0.549 nan 8.190 nan 0.000 0.455 33 W N 1.288 122.491 121.300 -0.162 0.000 2.363 33 W HA -0.234 4.423 4.660 -0.004 0.000 0.296 33 W C 2.384 178.829 176.519 -0.124 0.000 1.212 33 W CA 2.176 59.327 57.345 -0.324 0.000 1.260 33 W CB 0.064 29.369 29.460 -0.258 0.000 1.131 33 W HN 0.391 nan 8.180 nan 0.000 0.530 34 E N 0.971 121.159 120.200 -0.019 0.000 2.106 34 E HA -0.232 4.116 4.350 -0.003 0.000 0.192 34 E C 2.120 178.631 176.600 -0.149 0.000 0.984 34 E CA 1.462 57.818 56.400 -0.073 0.000 0.806 34 E CB -0.848 28.869 29.700 0.030 0.000 0.750 34 E HN 0.199 nan 8.360 nan 0.000 0.458 35 L N 0.314 121.460 121.223 -0.129 0.000 2.046 35 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 35 L C 2.183 178.894 176.870 -0.266 0.000 1.077 35 L CA 2.208 56.961 54.840 -0.146 0.000 0.747 35 L CB -1.093 40.918 42.059 -0.080 0.000 0.896 35 L HN 0.184 nan 8.230 nan 0.000 0.432 36 A N -0.136 122.441 122.820 -0.405 0.000 1.865 36 A HA -0.252 4.066 4.320 -0.003 0.000 0.217 36 A C 2.386 179.579 177.584 -0.652 0.000 1.191 36 A CA 2.009 53.604 52.037 -0.735 0.000 0.623 36 A CB -0.610 17.823 19.000 -0.944 0.000 0.826 36 A HN 0.526 nan 8.150 nan 0.000 0.444 37 R N -0.575 119.664 120.500 -0.435 0.000 2.094 37 R HA -0.158 4.180 4.340 -0.003 0.000 0.239 37 R C 2.143 178.417 176.300 -0.044 0.000 1.137 37 R CA 1.742 57.775 56.100 -0.112 0.000 0.943 37 R CB -0.767 29.429 30.300 -0.172 0.000 0.850 37 R HN 0.529 nan 8.270 nan 0.000 0.433 38 L N 0.360 121.515 121.223 -0.112 0.000 2.042 38 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 38 L C 2.510 179.329 176.870 -0.084 0.000 1.076 38 L CA 1.078 55.870 54.840 -0.080 0.000 0.749 38 L CB -0.503 41.498 42.059 -0.096 0.000 0.893 38 L HN 0.060 nan 8.230 nan 0.000 0.432 39 V N -1.351 118.464 119.914 -0.165 0.000 2.295 39 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 39 V C 2.290 178.336 176.094 -0.080 0.000 1.049 39 V CA 1.691 63.888 62.300 -0.172 0.000 1.024 39 V CB -0.577 31.079 31.823 -0.278 0.000 0.648 39 V HN 0.508 nan 8.190 nan 0.000 0.447 40 W N 0.396 121.647 121.300 -0.083 0.000 2.335 40 W HA -0.172 4.486 4.660 -0.003 0.000 0.311 40 W C 2.565 179.052 176.519 -0.053 0.000 1.213 40 W CA 1.537 58.840 57.345 -0.070 0.000 1.274 40 W CB -0.938 28.459 29.460 -0.106 0.000 1.148 40 W HN 0.367 nan 8.180 nan 0.000 0.498 41 Q N -0.470 119.433 119.800 0.171 0.000 2.378 41 Q HA -0.020 4.319 4.340 -0.003 0.000 0.205 41 Q C 0.713 176.742 176.000 0.049 0.000 0.954 41 Q CA 0.488 56.342 55.803 0.086 0.000 0.901 41 Q CB -0.062 28.708 28.738 0.053 0.000 0.981 41 Q HN -0.082 nan 8.270 nan 0.000 0.483 42 S N -0.124 115.597 115.700 0.035 0.000 2.562 42 S HA 0.098 4.566 4.470 -0.003 0.000 0.275 42 S C 0.816 175.430 174.600 0.023 0.000 1.281 42 S CA -0.433 57.774 58.200 0.012 0.000 1.045 42 S CB 1.655 64.845 63.200 -0.016 0.000 0.962 42 S HN 0.251 nan 8.310 nan 0.000 0.503 43 S N 1.926 117.635 115.700 0.016 0.000 2.425 43 S HA 0.067 4.536 4.470 -0.003 0.000 0.225 43 S C 0.710 175.323 174.600 0.021 0.000 1.024 43 S CA 0.556 58.768 58.200 0.020 0.000 0.951 43 S CB 0.097 63.305 63.200 0.013 0.000 0.796 43 S HN 0.578 nan 8.310 nan 0.000 0.498 44 S N 0.980 116.688 115.700 0.013 0.000 2.775 44 S HA 0.589 5.057 4.470 -0.003 0.000 0.277 44 S C -1.272 173.334 174.600 0.009 0.000 1.156 44 S CA -0.634 57.577 58.200 0.019 0.000 1.081 44 S CB 1.253 64.460 63.200 0.013 0.000 1.054 44 S HN 0.178 nan 8.310 nan 0.000 0.482 45 V N 5.443 125.371 119.914 0.023 0.000 2.394 45 V HA 0.587 4.705 4.120 -0.003 0.000 0.282 45 V C -0.278 175.828 176.094 0.019 0.000 1.031 45 V CA -0.550 61.741 62.300 -0.015 0.000 0.881 45 V CB 1.560 33.382 31.823 -0.001 0.000 0.982 45 V HN 0.692 nan 8.190 nan 0.000 0.451 46 V N 5.693 125.568 119.914 -0.065 0.000 2.487 46 V HA 0.521 4.639 4.120 -0.003 0.000 0.298 46 V C -0.631 175.338 176.094 -0.209 0.000 1.028 46 V CA -0.530 61.743 62.300 -0.045 0.000 0.860 46 V CB 1.689 33.494 31.823 -0.029 0.000 0.991 46 V HN 0.655 nan 8.190 nan 0.000 0.427 47 F N 2.891 122.736 119.950 -0.173 0.000 2.422 47 F HA 0.600 5.125 4.527 -0.003 0.000 0.333 47 F C 0.269 175.859 175.800 -0.351 0.000 1.095 47 F CA -0.293 57.606 58.000 -0.170 0.000 1.038 47 F CB 1.425 40.336 39.000 -0.149 0.000 1.156 47 F HN 0.508 nan 8.300 nan 0.000 0.483 48 H N -0.269 118.873 119.070 0.120 0.000 2.727 48 H HA 0.437 4.992 4.556 -0.002 0.000 0.330 48 H C -0.437 174.921 175.328 0.051 0.000 0.986 48 H CA -0.820 55.259 56.048 0.051 0.000 1.251 48 H CB 1.393 31.172 29.762 0.029 0.000 1.493 48 H HN 0.560 nan 8.280 nan 0.000 0.515 49 T N 0.627 115.245 114.554 0.106 0.000 2.912 49 T HA 0.826 5.174 4.350 -0.003 0.000 0.288 49 T C 0.534 175.285 174.700 0.085 0.000 1.030 49 T CA -0.718 61.438 62.100 0.092 0.000 1.020 49 T CB 2.287 71.217 68.868 0.104 0.000 1.056 49 T HN 0.624 nan 8.240 nan 0.000 0.480 50 G N -0.331 108.513 108.800 0.075 0.000 3.135 50 G HA2 0.623 4.582 3.960 -0.003 0.000 0.278 50 G HA3 0.623 4.582 3.960 -0.003 0.000 0.278 50 G C 0.902 175.853 174.900 0.084 0.000 1.302 50 G CA -0.381 44.773 45.100 0.091 0.000 0.880 50 G HN 0.995 nan 8.290 nan 0.000 0.574 51 A N -0.807 122.091 122.820 0.130 0.000 2.070 51 A HA 0.142 4.460 4.320 -0.003 0.000 0.220 51 A C 2.433 180.025 177.584 0.013 0.000 1.159 51 A CA 2.364 54.458 52.037 0.095 0.000 0.656 51 A CB -0.908 18.178 19.000 0.143 0.000 0.800 51 A HN 1.274 nan 8.150 nan 0.000 0.453 52 G N 0.870 109.679 108.800 0.016 0.000 2.448 52 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.219 52 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.219 52 G C 1.402 176.290 174.900 -0.019 0.000 1.127 52 G CA 1.078 46.172 45.100 -0.010 0.000 0.766 52 G HN 0.944 nan 8.290 nan 0.000 0.552 53 I N -2.245 118.302 120.570 -0.038 0.000 3.176 53 I HA 0.208 4.377 4.170 -0.003 0.000 0.275 53 I C 1.606 177.700 176.117 -0.038 0.000 1.298 53 I CA 0.993 62.236 61.300 -0.095 0.000 1.445 53 I CB 0.382 38.237 38.000 -0.242 0.000 1.075 53 I HN -0.052 nan 8.210 nan 0.000 0.482 54 S N 0.215 115.919 115.700 0.007 0.000 2.559 54 S HA 0.038 4.507 4.470 -0.003 0.000 0.226 54 S C 1.766 176.340 174.600 -0.044 0.000 1.000 54 S CA 0.577 58.797 58.200 0.034 0.000 0.948 54 S CB 0.120 63.349 63.200 0.047 0.000 0.870 54 S HN 0.708 nan 8.310 nan 0.000 0.497 55 T N 0.531 115.053 114.554 -0.054 0.000 2.867 55 T HA 0.055 4.403 4.350 -0.003 0.000 0.268 55 T C 1.807 176.472 174.700 -0.058 0.000 1.057 55 T CA 1.018 63.069 62.100 -0.082 0.000 1.136 55 T CB -0.362 68.469 68.868 -0.061 0.000 0.874 55 T HN 0.286 nan 8.240 nan 0.000 0.466 56 A N 1.665 124.471 122.820 -0.024 0.000 2.209 56 A HA 0.180 4.499 4.320 -0.003 0.000 0.212 56 A C 2.447 180.003 177.584 -0.047 0.000 1.158 56 A CA 1.199 53.221 52.037 -0.025 0.000 0.742 56 A CB -0.702 18.295 19.000 -0.005 0.000 0.790 56 A HN 0.678 nan 8.150 nan 0.000 0.472 57 S N -2.359 113.305 115.700 -0.060 0.000 2.556 57 S HA 0.406 4.875 4.470 -0.003 0.000 0.216 57 S C 1.295 175.844 174.600 -0.085 0.000 0.970 57 S CA 1.063 59.215 58.200 -0.081 0.000 0.912 57 S CB 0.001 63.137 63.200 -0.107 0.000 0.790 57 S HN 1.757 nan 8.310 nan 0.000 0.504 58 G N 0.862 109.601 108.800 -0.102 0.000 2.179 58 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.220 58 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.220 58 G C -0.099 174.664 174.900 -0.229 0.000 0.990 58 G CA -0.038 44.989 45.100 -0.123 0.000 0.646 58 G HN 0.555 nan 8.290 nan 0.000 0.517 59 I N 3.300 123.703 120.570 -0.278 0.000 2.325 59 I HA 0.337 4.505 4.170 -0.003 0.000 0.291 59 I C -1.674 174.122 176.117 -0.535 0.000 1.019 59 I CA -2.367 58.623 61.300 -0.515 0.000 1.302 59 I CB 1.519 39.352 38.000 -0.277 0.000 1.401 59 I HN -0.087 nan 8.210 nan 0.000 0.485 60 P HA 0.129 nan 4.420 nan 0.000 0.274 60 P C -1.174 175.792 177.300 -0.557 0.000 1.231 60 P CA -0.355 62.410 63.100 -0.558 0.000 0.790 60 P CB 0.738 32.082 31.700 -0.593 0.000 0.951 61 D N 0.797 120.957 120.400 -0.399 0.000 2.469 61 D HA 0.138 4.777 4.640 -0.003 0.000 0.278 61 D C 0.589 176.530 176.300 -0.598 0.000 1.231 61 D CA -0.117 53.637 54.000 -0.410 0.000 1.075 61 D CB -0.207 40.512 40.800 -0.135 0.000 1.121 61 D HN 0.233 nan 8.370 nan 0.000 0.571 62 F N -1.679 118.148 119.950 -0.206 0.000 2.437 62 F HA 0.323 4.848 4.527 -0.004 0.000 0.288 62 F C 2.195 177.894 175.800 -0.168 0.000 1.085 62 F CA 0.024 57.789 58.000 -0.392 0.000 1.430 62 F CB 0.278 38.982 39.000 -0.492 0.000 1.120 62 F HN 0.022 nan 8.300 nan 0.000 0.556 63 R N -0.238 120.353 120.500 0.152 0.000 2.509 63 R HA 0.252 4.590 4.340 -0.003 0.000 0.297 63 R C 1.006 177.370 176.300 0.106 0.000 0.951 63 R CA -0.035 56.176 56.100 0.186 0.000 1.103 63 R CB 0.462 30.902 30.300 0.234 0.000 1.283 63 R HN 0.168 nan 8.270 nan 0.000 0.534 64 G N 1.842 110.674 108.800 0.053 0.000 2.712 64 G HA2 0.035 3.993 3.960 -0.003 0.000 0.258 64 G HA3 0.035 3.993 3.960 -0.003 0.000 0.258 64 G C -1.637 173.298 174.900 0.058 0.000 1.241 64 G CA -0.895 44.221 45.100 0.027 0.000 0.923 64 G HN -0.162 nan 8.290 nan 0.000 0.548 65 P HA -0.103 nan 4.420 nan 0.000 0.217 65 P C 0.812 178.288 177.300 0.293 0.000 1.148 65 P CA 1.444 64.615 63.100 0.119 0.000 0.828 65 P CB 0.028 31.750 31.700 0.037 0.000 0.783 66 H N -2.403 116.664 119.070 -0.004 0.000 2.581 66 H HA 0.310 4.864 4.556 -0.003 0.000 0.275 66 H C 1.163 176.451 175.328 -0.066 0.000 1.126 66 H CA -0.799 55.235 56.048 -0.024 0.000 1.097 66 H CB 0.351 30.093 29.762 -0.032 0.000 1.626 66 H HN 0.076 nan 8.280 nan 0.000 0.565 67 G N 0.471 109.297 108.800 0.043 0.000 2.732 67 G HA2 0.026 3.984 3.960 -0.003 0.000 0.244 67 G HA3 0.026 3.984 3.960 -0.003 0.000 0.244 67 G C 1.296 176.144 174.900 -0.087 0.000 1.226 67 G CA -0.325 44.728 45.100 -0.080 0.000 0.860 67 G HN 0.107 nan 8.290 nan 0.000 0.583 68 V N -0.000 119.754 119.914 -0.266 0.000 2.252 68 V HA -0.257 3.861 4.120 -0.003 0.000 0.249 68 V C 2.350 178.508 176.094 0.107 0.000 1.056 68 V CA 2.279 64.443 62.300 -0.228 0.000 1.022 68 V CB -0.962 30.512 31.823 -0.581 0.000 0.641 68 V HN 0.827 nan 8.190 nan 0.000 0.445 69 W N -0.088 121.335 121.300 0.205 0.000 2.418 69 W HA -0.119 4.538 4.660 -0.004 0.000 0.292 69 W C 2.641 179.221 176.519 0.102 0.000 1.213 69 W CA 0.757 58.202 57.345 0.167 0.000 1.283 69 W CB -0.723 28.849 29.460 0.185 0.000 1.119 69 W HN 0.150 nan 8.180 nan 0.000 0.542 70 T N 0.740 115.475 114.554 0.302 0.000 2.788 70 T HA -0.196 4.153 4.350 -0.003 0.000 0.268 70 T C 1.820 176.599 174.700 0.131 0.000 1.044 70 T CA 1.204 63.416 62.100 0.186 0.000 1.139 70 T CB -0.249 68.707 68.868 0.147 0.000 0.867 70 T HN -0.053 nan 8.240 nan 0.000 0.454 71 M N 0.993 120.659 119.600 0.111 0.000 2.236 71 M HA 0.086 4.564 4.480 -0.003 0.000 0.266 71 M C 2.299 178.655 176.300 0.094 0.000 1.070 71 M CA 1.065 56.402 55.300 0.061 0.000 1.137 71 M CB -1.083 31.528 32.600 0.017 0.000 1.378 71 M HN 0.356 nan 8.290 nan 0.000 0.426 72 E N 1.133 121.431 120.200 0.164 0.000 2.049 72 E HA -0.228 4.120 4.350 -0.003 0.000 0.198 72 E C 1.490 178.162 176.600 0.119 0.000 1.007 72 E CA 1.539 58.045 56.400 0.176 0.000 0.809 72 E CB -0.012 29.869 29.700 0.302 0.000 0.749 72 E HN 0.531 nan 8.360 nan 0.000 0.450 73 E N -0.370 119.903 120.200 0.122 0.000 2.448 73 E HA -0.174 4.175 4.350 -0.003 0.000 0.203 73 E C 1.665 178.297 176.600 0.053 0.000 1.046 73 E CA 0.344 56.788 56.400 0.074 0.000 0.871 73 E CB 0.033 29.780 29.700 0.078 0.000 0.790 73 E HN 0.117 nan 8.360 nan 0.000 0.545 74 R N -1.039 119.493 120.500 0.053 0.000 2.509 74 R HA 0.073 4.412 4.340 -0.003 0.000 0.297 74 R C 0.704 177.020 176.300 0.026 0.000 0.951 74 R CA 0.553 56.673 56.100 0.033 0.000 1.103 74 R CB 1.087 31.401 30.300 0.024 0.000 1.283 74 R HN 0.226 nan 8.270 nan 0.000 0.534 75 G N 1.828 110.650 108.800 0.036 0.000 2.153 75 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.252 75 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.252 75 G C -0.011 174.904 174.900 0.026 0.000 0.994 75 G CA 0.546 45.665 45.100 0.031 0.000 0.698 75 G HN 0.178 nan 8.290 nan 0.000 0.521 76 L N -0.759 120.479 121.223 0.025 0.000 2.299 76 L HA 0.915 5.253 4.340 -0.003 0.000 0.268 76 L C 0.706 177.594 176.870 0.030 0.000 1.012 76 L CA -0.772 54.075 54.840 0.012 0.000 0.816 76 L CB 1.743 43.788 42.059 -0.023 0.000 1.355 76 L HN 0.266 nan 8.230 nan 0.000 0.457 77 A N 0.465 123.297 122.820 0.019 0.000 2.320 77 A HA 0.834 5.153 4.320 -0.003 0.000 0.334 77 A C -2.530 175.066 177.584 0.020 0.000 1.147 77 A CA -1.497 50.564 52.037 0.039 0.000 0.820 77 A CB 0.577 19.606 19.000 0.047 0.000 1.218 77 A HN 0.429 nan 8.150 nan 0.000 0.482 78 P HA 0.268 nan 4.420 nan 0.000 0.274 78 P C -1.061 176.258 177.300 0.032 0.000 1.237 78 P CA -0.284 62.809 63.100 -0.013 0.000 0.793 78 P CB 0.665 32.333 31.700 -0.054 0.000 0.977 79 K N 1.671 122.053 120.400 -0.029 0.000 2.345 79 K HA 0.444 4.763 4.320 -0.003 0.000 0.255 79 K C -1.238 175.332 176.600 -0.051 0.000 0.934 79 K CA -0.798 55.503 56.287 0.024 0.000 0.801 79 K CB 0.647 33.150 32.500 0.005 0.000 1.137 79 K HN 0.317 nan 8.250 nan 0.000 0.424 80 F N 2.103 121.988 119.950 -0.110 0.000 2.420 80 F HA 0.266 4.791 4.527 -0.002 0.000 0.342 80 F C 1.305 177.038 175.800 -0.112 0.000 1.113 80 F CA -0.401 57.510 58.000 -0.149 0.000 1.059 80 F CB 1.455 40.329 39.000 -0.211 0.000 1.128 80 F HN 0.441 nan 8.300 nan 0.000 0.475 81 D N 1.100 121.515 120.400 0.024 0.000 2.363 81 D HA 0.060 4.698 4.640 -0.003 0.000 0.214 81 D C 0.478 176.783 176.300 0.009 0.000 1.093 81 D CA 0.526 54.530 54.000 0.007 0.000 0.837 81 D CB 0.867 41.652 40.800 -0.025 0.000 0.948 81 D HN 0.454 nan 8.370 nan 0.000 0.507 82 T N -0.344 114.228 114.554 0.030 0.000 2.821 82 T HA 0.315 4.664 4.350 -0.003 0.000 0.306 82 T C -0.664 174.029 174.700 -0.011 0.000 1.313 82 T CA -0.524 61.582 62.100 0.010 0.000 1.012 82 T CB 1.774 70.638 68.868 -0.007 0.000 1.298 82 T HN 0.003 nan 8.240 nan 0.000 0.502 83 T N 0.544 115.076 114.554 -0.037 0.000 2.847 83 T HA 0.474 4.823 4.350 -0.003 0.000 0.279 83 T C 1.087 175.755 174.700 -0.052 0.000 0.984 83 T CA -0.433 61.609 62.100 -0.096 0.000 0.988 83 T CB 0.367 69.225 68.868 -0.017 0.000 1.040 83 T HN 0.416 nan 8.240 nan 0.000 0.528 84 F N 0.729 120.716 119.950 0.062 0.000 2.134 84 F HA 0.053 4.578 4.527 -0.003 0.000 0.299 84 F C 2.568 178.561 175.800 0.322 0.000 1.097 84 F CA 1.455 59.552 58.000 0.161 0.000 1.264 84 F CB -0.823 38.193 39.000 0.027 0.000 1.001 84 F HN 0.602 nan 8.300 nan 0.000 0.479 85 E N -0.219 120.246 120.200 0.443 0.000 2.118 85 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 85 E C 2.215 178.979 176.600 0.272 0.000 0.992 85 E CA 1.663 58.319 56.400 0.427 0.000 0.804 85 E CB -0.418 29.446 29.700 0.272 0.000 0.741 85 E HN 0.340 nan 8.360 nan 0.000 0.458 86 S N -0.569 115.240 115.700 0.182 0.000 2.575 86 S HA 0.365 4.833 4.470 -0.003 0.000 0.215 86 S C 0.895 175.555 174.600 0.101 0.000 0.966 86 S CA -0.119 58.160 58.200 0.131 0.000 0.911 86 S CB 0.230 63.480 63.200 0.084 0.000 0.780 86 S HN 0.196 nan 8.310 nan 0.000 0.514 87 A N 2.073 124.945 122.820 0.087 0.000 2.425 87 A HA 0.519 4.837 4.320 -0.003 0.000 0.249 87 A C 0.349 177.860 177.584 -0.122 0.000 1.084 87 A CA -0.517 51.515 52.037 -0.009 0.000 0.781 87 A CB 0.203 19.202 19.000 -0.002 0.000 1.019 87 A HN 0.587 nan 8.150 nan 0.000 0.490 88 R N 2.705 123.066 120.500 -0.231 0.000 2.393 88 R HA 0.433 4.772 4.340 -0.003 0.000 0.310 88 R C -2.781 173.139 176.300 -0.633 0.000 0.968 88 R CA -1.986 53.802 56.100 -0.520 0.000 0.867 88 R CB 0.962 31.117 30.300 -0.240 0.000 1.124 88 R HN 0.419 nan 8.270 nan 0.000 0.450 89 P HA -0.079 nan 4.420 nan 0.000 0.263 89 P C -0.217 176.839 177.300 -0.407 0.000 1.175 89 P CA 0.350 62.941 63.100 -0.848 0.000 0.761 89 P CB 0.564 31.697 31.700 -0.945 0.000 0.794 90 T N -0.067 114.429 114.554 -0.096 0.000 2.698 90 T HA 0.046 4.394 4.350 -0.003 0.000 0.295 90 T C 1.314 176.014 174.700 0.000 0.000 1.007 90 T CA -0.187 61.913 62.100 0.001 0.000 0.980 90 T CB 0.254 69.166 68.868 0.073 0.000 1.036 90 T HN 0.375 nan 8.240 nan 0.000 0.526 91 Q N -0.170 119.624 119.800 -0.009 0.000 2.152 91 Q HA -0.112 4.227 4.340 -0.003 0.000 0.206 91 Q C 2.543 178.528 176.000 -0.024 0.000 0.985 91 Q CA 2.061 57.858 55.803 -0.010 0.000 0.863 91 Q CB -0.637 28.096 28.738 -0.007 0.000 0.904 91 Q HN 0.801 nan 8.270 nan 0.000 0.422 92 T N -0.305 114.221 114.554 -0.047 0.000 2.737 92 T HA -0.152 4.196 4.350 -0.003 0.000 0.265 92 T C 1.310 175.913 174.700 -0.161 0.000 1.038 92 T CA 1.577 63.605 62.100 -0.120 0.000 1.144 92 T CB -0.297 68.474 68.868 -0.161 0.000 0.866 92 T HN 0.405 nan 8.240 nan 0.000 0.434 93 H N 0.615 119.605 119.070 -0.133 0.000 2.319 93 H HA 0.010 4.565 4.556 -0.003 0.000 0.299 93 H C 2.293 177.578 175.328 -0.071 0.000 1.092 93 H CA 1.413 57.379 56.048 -0.136 0.000 1.302 93 H CB -0.154 29.462 29.762 -0.243 0.000 1.373 93 H HN 0.143 nan 8.280 nan 0.000 0.497 94 M N 0.038 119.670 119.600 0.054 0.000 2.229 94 M HA -0.004 4.475 4.480 -0.003 0.000 0.264 94 M C 2.510 178.824 176.300 0.024 0.000 1.063 94 M CA 1.100 56.428 55.300 0.048 0.000 1.114 94 M CB -1.039 31.586 32.600 0.041 0.000 1.387 94 M HN 0.377 nan 8.290 nan 0.000 0.420 95 A N 0.330 123.137 122.820 -0.022 0.000 1.898 95 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 95 A C 2.321 179.852 177.584 -0.089 0.000 1.181 95 A CA 1.150 53.156 52.037 -0.053 0.000 0.620 95 A CB -0.817 18.136 19.000 -0.078 0.000 0.819 95 A HN 0.462 nan 8.150 nan 0.000 0.442 96 L N -0.570 120.573 121.223 -0.133 0.000 2.093 96 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 96 L C 2.500 179.426 176.870 0.094 0.000 1.085 96 L CA 0.867 55.603 54.840 -0.174 0.000 0.755 96 L CB -0.625 41.254 42.059 -0.299 0.000 0.904 96 L HN 0.225 nan 8.230 nan 0.000 0.435 97 V N -0.293 119.724 119.914 0.171 0.000 2.255 97 V HA -0.348 3.770 4.120 -0.003 0.000 0.247 97 V C 2.533 178.657 176.094 0.049 0.000 1.051 97 V CA 2.129 64.540 62.300 0.184 0.000 1.018 97 V CB -0.509 31.405 31.823 0.152 0.000 0.641 97 V HN 0.446 nan 8.190 nan 0.000 0.445 98 Q N -0.123 119.696 119.800 0.031 0.000 2.084 98 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 98 Q C 2.022 178.022 176.000 -0.000 0.000 0.978 98 Q CA 1.806 57.615 55.803 0.010 0.000 0.844 98 Q CB -0.534 28.211 28.738 0.013 0.000 0.898 98 Q HN 0.630 nan 8.270 nan 0.000 0.426 99 L N 0.545 121.762 121.223 -0.011 0.000 2.042 99 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 99 L C 2.596 179.475 176.870 0.016 0.000 1.076 99 L CA 1.649 56.486 54.840 -0.005 0.000 0.749 99 L CB -0.595 41.439 42.059 -0.043 0.000 0.893 99 L HN 0.356 nan 8.230 nan 0.000 0.432 100 E N 0.807 121.014 120.200 0.011 0.000 2.072 100 E HA -0.208 4.141 4.350 -0.003 0.000 0.191 100 E C 2.273 178.831 176.600 -0.070 0.000 0.985 100 E CA 1.221 57.596 56.400 -0.042 0.000 0.801 100 E CB 0.042 29.619 29.700 -0.205 0.000 0.750 100 E HN 0.423 nan 8.360 nan 0.000 0.452 101 R N 0.069 120.532 120.500 -0.063 0.000 2.127 101 R HA -0.118 4.221 4.340 -0.003 0.000 0.238 101 R C 2.250 178.537 176.300 -0.021 0.000 1.134 101 R CA 1.542 57.612 56.100 -0.050 0.000 0.975 101 R CB -0.175 30.105 30.300 -0.033 0.000 0.865 101 R HN 0.189 nan 8.270 nan 0.000 0.447 102 V N -3.863 116.050 119.914 -0.001 0.000 3.483 102 V HA 0.462 4.581 4.120 -0.003 0.000 0.301 102 V C 0.891 177.002 176.094 0.028 0.000 1.389 102 V CA 0.375 62.686 62.300 0.019 0.000 1.101 102 V CB 0.370 32.213 31.823 0.034 0.000 0.971 102 V HN 0.387 nan 8.190 nan 0.000 0.434 103 G N 1.173 109.985 108.800 0.020 0.000 2.132 103 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.234 103 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.234 103 G C 0.225 175.155 174.900 0.050 0.000 0.989 103 G CA 0.393 45.511 45.100 0.031 0.000 0.676 103 G HN 0.571 nan 8.290 nan 0.000 0.522 104 L N -0.338 120.919 121.223 0.056 0.000 2.818 104 L HA 0.596 4.934 4.340 -0.003 0.000 0.243 104 L C 0.581 177.524 176.870 0.123 0.000 1.185 104 L CA 0.033 54.917 54.840 0.072 0.000 0.988 104 L CB 0.704 42.792 42.059 0.048 0.000 1.292 104 L HN 0.290 nan 8.230 nan 0.000 0.519 105 L N -0.286 121.010 121.223 0.122 0.000 2.482 105 L HA 0.354 4.693 4.340 -0.003 0.000 0.269 105 L C 0.638 177.599 176.870 0.152 0.000 0.967 105 L CA -0.484 54.471 54.840 0.191 0.000 0.851 105 L CB 1.637 43.825 42.059 0.214 0.000 1.242 105 L HN -0.078 nan 8.230 nan 0.000 0.404 106 R N 4.013 124.612 120.500 0.164 0.000 2.100 106 R HA 0.266 4.604 4.340 -0.003 0.000 0.220 106 R C -0.730 175.735 176.300 0.276 0.000 1.091 106 R CA 1.354 57.553 56.100 0.165 0.000 0.986 106 R CB 0.170 30.547 30.300 0.127 0.000 0.888 106 R HN 0.505 nan 8.270 nan 0.000 0.444 107 F N -1.315 118.688 119.950 0.089 0.000 2.703 107 F HA 0.428 4.953 4.527 -0.003 0.000 0.308 107 F C -2.078 173.748 175.800 0.043 0.000 1.126 107 F CA -1.362 56.683 58.000 0.075 0.000 0.959 107 F CB 1.423 40.426 39.000 0.006 0.000 1.297 107 F HN -0.162 nan 8.300 nan 0.000 0.441 108 L N 5.164 126.102 121.223 -0.475 0.000 2.406 108 L HA 0.789 5.127 4.340 -0.003 0.000 0.272 108 L C -1.797 174.799 176.870 -0.456 0.000 0.980 108 L CA -0.652 53.923 54.840 -0.442 0.000 0.831 108 L CB 1.726 43.294 42.059 -0.819 0.000 1.253 108 L HN 0.338 nan 8.230 nan 0.000 0.406 109 V N 3.840 123.613 119.914 -0.236 0.000 2.370 109 V HA 0.682 4.801 4.120 -0.003 0.000 0.283 109 V C 0.103 176.123 176.094 -0.123 0.000 1.023 109 V CA -0.328 61.918 62.300 -0.090 0.000 0.857 109 V CB 1.237 33.073 31.823 0.022 0.000 0.985 109 V HN 0.849 nan 8.190 nan 0.000 0.443 110 S N 2.818 118.443 115.700 -0.125 0.000 2.513 110 S HA 0.434 4.902 4.470 -0.003 0.000 0.299 110 S C 0.335 174.868 174.600 -0.111 0.000 1.087 110 S CA -0.564 57.594 58.200 -0.070 0.000 1.012 110 S CB 2.056 65.261 63.200 0.009 0.000 1.044 110 S HN 0.785 nan 8.310 nan 0.000 0.485 111 Q N 1.620 121.344 119.800 -0.128 0.000 2.360 111 Q HA 0.214 4.552 4.340 -0.003 0.000 0.202 111 Q C -0.407 175.558 176.000 -0.060 0.000 0.915 111 Q CA 0.047 55.645 55.803 -0.342 0.000 0.943 111 Q CB 0.182 28.764 28.738 -0.260 0.000 1.064 111 Q HN 0.486 nan 8.270 nan 0.000 0.511 112 N N 0.611 119.344 118.700 0.055 0.000 2.488 112 N HA 0.006 4.744 4.740 -0.003 0.000 0.274 112 N C 0.581 176.164 175.510 0.121 0.000 1.111 112 N CA -0.013 53.119 53.050 0.137 0.000 0.974 112 N CB 1.703 40.274 38.487 0.140 0.000 1.089 112 N HN -0.010 nan 8.380 nan 0.000 0.465 113 V N -1.296 118.698 119.914 0.134 0.000 3.647 113 V HA 0.055 4.173 4.120 -0.003 0.000 0.279 113 V C 0.926 177.019 176.094 -0.001 0.000 1.314 113 V CA 0.252 62.585 62.300 0.055 0.000 1.125 113 V CB -0.495 31.336 31.823 0.013 0.000 0.907 113 V HN 0.496 nan 8.190 nan 0.000 0.434 114 D N 1.311 121.783 120.400 0.120 0.000 2.371 114 D HA 0.111 4.749 4.640 -0.003 0.000 0.221 114 D C 1.818 178.283 176.300 0.275 0.000 0.986 114 D CA 0.949 55.092 54.000 0.238 0.000 0.899 114 D CB -0.420 40.593 40.800 0.356 0.000 0.902 114 D HN 0.820 nan 8.370 nan 0.000 0.530 115 G N 0.035 108.945 108.800 0.183 0.000 2.168 115 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.263 115 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.263 115 G C 0.956 175.816 174.900 -0.068 0.000 0.977 115 G CA 0.626 45.809 45.100 0.138 0.000 0.659 115 G HN 0.449 nan 8.290 nan 0.000 0.533 116 L N -0.651 120.501 121.223 -0.117 0.000 2.179 116 L HA 0.059 4.397 4.340 -0.003 0.000 0.208 116 L C 2.681 179.372 176.870 -0.298 0.000 1.096 116 L CA 1.064 55.682 54.840 -0.369 0.000 0.779 116 L CB -0.423 41.209 42.059 -0.711 0.000 0.922 116 L HN 0.271 nan 8.230 nan 0.000 0.443 117 H N -0.478 118.568 119.070 -0.040 0.000 2.293 117 H HA -0.136 4.418 4.556 -0.003 0.000 0.300 117 H C 2.426 177.767 175.328 0.021 0.000 1.082 117 H CA 1.727 57.771 56.048 -0.007 0.000 1.308 117 H CB -0.283 29.406 29.762 -0.122 0.000 1.375 117 H HN 0.089 nan 8.280 nan 0.000 0.495 118 V N 1.086 121.079 119.914 0.132 0.000 2.282 118 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 118 V C 2.518 178.649 176.094 0.062 0.000 1.057 118 V CA 2.020 64.375 62.300 0.092 0.000 1.032 118 V CB -0.397 31.453 31.823 0.046 0.000 0.645 118 V HN 0.319 nan 8.190 nan 0.000 0.447 119 R N 0.629 121.121 120.500 -0.013 0.000 2.189 119 R HA -0.080 4.259 4.340 -0.003 0.000 0.218 119 R C 2.427 178.891 176.300 0.273 0.000 1.074 119 R CA 1.236 57.365 56.100 0.048 0.000 0.991 119 R CB -0.413 29.841 30.300 -0.076 0.000 0.883 119 R HN 0.706 nan 8.270 nan 0.000 0.457 120 S N -0.671 115.093 115.700 0.106 0.000 2.507 120 S HA -0.005 4.464 4.470 -0.003 0.000 0.235 120 S C 1.513 176.291 174.600 0.298 0.000 0.988 120 S CA 0.771 59.058 58.200 0.144 0.000 0.944 120 S CB 0.142 63.352 63.200 0.017 0.000 0.762 120 S HN 0.507 nan 8.310 nan 0.000 0.526 121 G N 0.104 109.041 108.800 0.227 0.000 2.159 121 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.227 121 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.227 121 G C -0.143 174.831 174.900 0.123 0.000 0.986 121 G CA -0.099 45.091 45.100 0.150 0.000 0.651 121 G HN 0.597 nan 8.290 nan 0.000 0.523 122 F N 3.842 123.812 119.950 0.033 0.000 2.538 122 F HA 0.494 5.020 4.527 -0.002 0.000 0.371 122 F C -1.290 174.488 175.800 -0.037 0.000 1.087 122 F CA -1.749 56.245 58.000 -0.010 0.000 1.250 122 F CB 0.759 39.750 39.000 -0.014 0.000 1.110 122 F HN -0.005 nan 8.300 nan 0.000 0.570 123 P HA 0.038 nan 4.420 nan 0.000 0.266 123 P C -0.116 177.129 177.300 -0.090 0.000 1.215 123 P CA 0.208 63.129 63.100 -0.298 0.000 0.763 123 P CB 0.624 32.069 31.700 -0.425 0.000 0.806 124 R N 2.576 123.079 120.500 0.005 0.000 2.152 124 R HA -0.128 4.210 4.340 -0.003 0.000 0.232 124 R C 1.433 177.747 176.300 0.024 0.000 1.117 124 R CA 1.673 57.801 56.100 0.047 0.000 0.981 124 R CB -0.328 29.993 30.300 0.035 0.000 0.870 124 R HN 0.578 nan 8.270 nan 0.000 0.451 125 D N 0.357 120.757 120.400 0.001 0.000 2.378 125 D HA -0.121 4.517 4.640 -0.003 0.000 0.227 125 D C 0.695 177.034 176.300 0.065 0.000 1.012 125 D CA 0.856 54.879 54.000 0.039 0.000 0.905 125 D CB 0.026 40.842 40.800 0.027 0.000 0.895 125 D HN 0.122 nan 8.370 nan 0.000 0.532 126 K N -0.439 119.932 120.400 -0.049 0.000 2.478 126 K HA 0.219 4.537 4.320 -0.003 0.000 0.205 126 K C -0.502 175.707 176.600 -0.652 0.000 1.033 126 K CA -0.528 55.641 56.287 -0.197 0.000 1.091 126 K CB 0.928 33.359 32.500 -0.115 0.000 0.844 126 K HN 0.031 nan 8.250 nan 0.000 0.507 127 L N 0.823 121.794 121.223 -0.420 0.000 2.356 127 L HA 0.517 4.855 4.340 -0.003 0.000 0.277 127 L C -1.286 175.437 176.870 -0.245 0.000 0.996 127 L CA -0.650 53.921 54.840 -0.449 0.000 0.822 127 L CB 1.569 43.555 42.059 -0.122 0.000 1.256 127 L HN 0.018 nan 8.230 nan 0.000 0.413 128 A N 4.461 127.184 122.820 -0.162 0.000 2.260 128 A HA 0.619 4.937 4.320 -0.003 0.000 0.314 128 A C -0.458 177.125 177.584 -0.002 0.000 1.257 128 A CA -0.494 51.606 52.037 0.106 0.000 0.871 128 A CB 0.208 19.389 19.000 0.300 0.000 1.166 128 A HN 0.727 nan 8.150 nan 0.000 0.522 129 E N 3.735 123.944 120.200 0.014 0.000 2.042 129 E HA 0.231 4.579 4.350 -0.003 0.000 0.260 129 E C 0.154 176.760 176.600 0.010 0.000 0.975 129 E CA -0.258 56.143 56.400 0.002 0.000 0.799 129 E CB 0.845 30.561 29.700 0.027 0.000 1.131 129 E HN 0.711 nan 8.360 nan 0.000 0.423 130 L N 0.900 122.094 121.223 -0.049 0.000 2.217 130 L HA -0.102 4.237 4.340 -0.003 0.000 0.211 130 L C 1.444 178.384 176.870 0.116 0.000 1.107 130 L CA 1.166 55.993 54.840 -0.021 0.000 0.783 130 L CB -0.259 41.727 42.059 -0.122 0.000 0.919 130 L HN 0.565 nan 8.230 nan 0.000 0.442 131 H N -1.178 117.895 119.070 0.005 0.000 2.755 131 H HA 0.358 4.912 4.556 -0.003 0.000 0.273 131 H C 0.985 176.297 175.328 -0.027 0.000 1.055 131 H CA -0.049 55.981 56.048 -0.031 0.000 1.191 131 H CB 0.739 30.464 29.762 -0.061 0.000 1.536 131 H HN 0.345 nan 8.280 nan 0.000 0.529 132 G N 1.405 110.263 108.800 0.096 0.000 2.526 132 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.250 132 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.250 132 G C -1.434 173.495 174.900 0.049 0.000 1.289 132 G CA -0.522 44.611 45.100 0.055 0.000 0.947 132 G HN 0.358 nan 8.290 nan 0.000 0.517 133 N N -0.453 118.267 118.700 0.033 0.000 2.537 133 N HA 0.307 5.045 4.740 -0.003 0.000 0.281 133 N C 1.334 176.848 175.510 0.006 0.000 1.097 133 N CA -0.610 52.472 53.050 0.052 0.000 0.964 133 N CB 1.236 39.782 38.487 0.099 0.000 1.588 133 N HN 0.417 nan 8.380 nan 0.000 0.511 134 M N 2.148 121.683 119.600 -0.108 0.000 2.267 134 M HA -0.021 4.457 4.480 -0.003 0.000 0.263 134 M C 0.651 176.769 176.300 -0.303 0.000 1.063 134 M CA 1.327 56.425 55.300 -0.337 0.000 1.090 134 M CB -0.721 31.404 32.600 -0.792 0.000 1.392 134 M HN 0.492 nan 8.290 nan 0.000 0.422 135 F N -0.694 119.211 119.950 -0.076 0.000 2.765 135 F HA 0.117 4.642 4.527 -0.003 0.000 0.302 135 F C 0.706 176.516 175.800 0.015 0.000 1.111 135 F CA -0.213 57.777 58.000 -0.017 0.000 1.359 135 F CB 0.117 39.123 39.000 0.010 0.000 1.097 135 F HN -0.291 nan 8.300 nan 0.000 0.577 136 V N 1.902 121.910 119.914 0.157 0.000 2.384 136 V HA 0.241 4.359 4.120 -0.003 0.000 0.287 136 V C -0.178 175.974 176.094 0.098 0.000 1.020 136 V CA -0.990 61.392 62.300 0.137 0.000 0.850 136 V CB 1.297 33.190 31.823 0.117 0.000 0.987 136 V HN 0.170 nan 8.190 nan 0.000 0.436 137 E N 3.771 124.047 120.200 0.126 0.000 2.221 137 E HA 0.770 5.118 4.350 -0.003 0.000 0.268 137 E C -0.856 175.847 176.600 0.172 0.000 0.933 137 E CA -0.916 55.544 56.400 0.101 0.000 0.809 137 E CB 2.831 32.554 29.700 0.038 0.000 1.190 137 E HN 0.635 nan 8.360 nan 0.000 0.406 138 E N 1.240 121.516 120.200 0.127 0.000 2.272 138 E HA 0.240 4.588 4.350 -0.003 0.000 0.269 138 E C -1.438 175.235 176.600 0.121 0.000 0.877 138 E CA -0.959 55.527 56.400 0.144 0.000 0.755 138 E CB 2.028 31.782 29.700 0.090 0.000 1.192 138 E HN 0.675 nan 8.360 nan 0.000 0.422 139 C N 3.998 123.392 119.300 0.158 0.000 2.648 139 C HA 0.397 4.855 4.460 -0.003 0.000 0.415 139 C C 1.724 176.756 174.990 0.070 0.000 1.366 139 C CA 0.391 59.479 59.018 0.115 0.000 1.756 139 C CB -0.676 27.154 27.740 0.150 0.000 2.549 139 C HN 0.860 nan 8.230 nan 0.000 0.597 140 A N 4.492 127.340 122.820 0.048 0.000 2.015 140 A HA 0.082 4.400 4.320 -0.003 0.000 0.219 140 A C 2.106 179.710 177.584 0.033 0.000 1.163 140 A CA 2.186 54.244 52.037 0.035 0.000 0.646 140 A CB -0.487 18.527 19.000 0.024 0.000 0.806 140 A HN 1.086 nan 8.150 nan 0.000 0.448 141 K N -0.610 119.812 120.400 0.037 0.000 2.054 141 K HA -0.044 4.274 4.320 -0.003 0.000 0.207 141 K C 2.157 178.778 176.600 0.035 0.000 1.031 141 K CA 1.409 57.715 56.287 0.032 0.000 0.952 141 K CB -1.687 30.832 32.500 0.031 0.000 0.775 141 K HN 1.084 nan 8.250 nan 0.000 0.447 142 C N -0.729 118.597 119.300 0.043 0.000 2.696 142 C HA 0.439 4.898 4.460 -0.003 0.000 0.264 142 C C 1.210 176.222 174.990 0.037 0.000 1.288 142 C CA 0.433 59.474 59.018 0.038 0.000 1.717 142 C CB -0.625 27.138 27.740 0.040 0.000 1.893 142 C HN 0.660 nan 8.230 nan 0.000 0.577 143 K N 0.333 120.762 120.400 0.048 0.000 3.547 143 K HA -0.167 4.151 4.320 -0.003 0.000 0.309 143 K C 0.343 176.967 176.600 0.041 0.000 1.324 143 K CA 1.350 57.664 56.287 0.045 0.000 0.988 143 K CB -2.618 29.901 32.500 0.032 0.000 1.261 143 K HN 0.842 nan 8.250 nan 0.000 0.444 144 T N 0.170 114.745 114.554 0.036 0.000 2.928 144 T HA 0.212 4.560 4.350 -0.003 0.000 0.305 144 T C 0.259 174.950 174.700 -0.015 0.000 1.035 144 T CA -0.125 61.960 62.100 -0.026 0.000 1.145 144 T CB 1.322 70.152 68.868 -0.064 0.000 0.963 144 T HN 0.145 nan 8.240 nan 0.000 0.545 145 Q N 1.440 121.180 119.800 -0.100 0.000 2.266 145 Q HA 0.453 4.791 4.340 -0.003 0.000 0.261 145 Q C -1.409 174.475 176.000 -0.192 0.000 0.985 145 Q CA -0.808 54.984 55.803 -0.018 0.000 0.873 145 Q CB 1.751 30.499 28.738 0.017 0.000 1.306 145 Q HN 0.746 nan 8.270 nan 0.000 0.447 146 Y N 0.067 120.388 120.300 0.035 0.000 2.341 146 Y HA 0.348 4.897 4.550 -0.003 0.000 0.338 146 Y C -0.416 175.517 175.900 0.055 0.000 0.965 146 Y CA -0.897 57.226 58.100 0.039 0.000 1.108 146 Y CB 1.511 39.992 38.460 0.035 0.000 1.180 146 Y HN 0.272 nan 8.280 nan 0.000 0.458 147 V N 5.734 125.744 119.914 0.161 0.000 2.348 147 V HA 0.434 4.553 4.120 -0.003 0.000 0.270 147 V C 0.092 176.286 176.094 0.167 0.000 1.037 147 V CA -0.930 61.458 62.300 0.146 0.000 0.872 147 V CB 0.282 32.153 31.823 0.080 0.000 1.002 147 V HN 0.638 nan 8.190 nan 0.000 0.464 148 R N 2.918 123.548 120.500 0.217 0.000 2.532 148 R HA 0.271 4.609 4.340 -0.003 0.000 0.272 148 R C 0.880 177.341 176.300 0.267 0.000 1.032 148 R CA -0.603 55.625 56.100 0.212 0.000 1.089 148 R CB 0.967 31.377 30.300 0.183 0.000 1.098 148 R HN 0.816 nan 8.270 nan 0.000 0.526 149 D N -0.952 119.572 120.400 0.207 0.000 2.347 149 D HA -0.072 4.566 4.640 -0.003 0.000 0.215 149 D C 0.046 176.566 176.300 0.367 0.000 0.976 149 D CA 0.500 54.626 54.000 0.210 0.000 0.884 149 D CB 0.160 41.030 40.800 0.117 0.000 0.915 149 D HN 0.501 nan 8.370 nan 0.000 0.526 150 T N -2.073 112.690 114.554 0.347 0.000 2.901 150 T HA 0.535 4.884 4.350 -0.003 0.000 0.293 150 T C 0.245 174.915 174.700 -0.050 0.000 1.084 150 T CA -0.664 61.566 62.100 0.218 0.000 1.008 150 T CB 1.902 70.822 68.868 0.087 0.000 1.170 150 T HN 0.146 nan 8.240 nan 0.000 0.509 151 V N 1.051 120.709 119.914 -0.426 0.000 2.763 151 V HA 0.250 4.368 4.120 -0.003 0.000 0.306 151 V C 1.661 177.613 176.094 -0.236 0.000 1.059 151 V CA 0.136 62.092 62.300 -0.573 0.000 1.138 151 V CB 0.232 31.717 31.823 -0.563 0.000 0.940 151 V HN 1.068 nan 8.190 nan 0.000 0.489 152 V N 1.389 121.192 119.914 -0.185 0.000 2.970 152 V HA 0.365 4.483 4.120 -0.003 0.000 0.260 152 V C 1.916 177.962 176.094 -0.081 0.000 1.100 152 V CA 1.340 63.587 62.300 -0.089 0.000 1.122 152 V CB -1.056 30.735 31.823 -0.053 0.000 0.721 152 V HN 2.320 nan 8.190 nan 0.000 0.483 153 G N 0.556 109.295 108.800 -0.101 0.000 2.232 153 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.226 153 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.226 153 G C 0.384 175.250 174.900 -0.056 0.000 0.996 153 G CA 0.553 45.609 45.100 -0.073 0.000 0.626 153 G HN 1.304 nan 8.290 nan 0.000 0.509 154 T N -1.359 113.161 114.554 -0.056 0.000 2.924 154 T HA 0.826 5.174 4.350 -0.003 0.000 0.291 154 T C -0.215 174.457 174.700 -0.046 0.000 1.045 154 T CA -0.716 61.360 62.100 -0.040 0.000 1.015 154 T CB 2.451 71.302 68.868 -0.027 0.000 1.103 154 T HN 0.345 nan 8.240 nan 0.000 0.496 155 M N 0.906 120.489 119.600 -0.029 0.000 2.644 155 M HA 0.629 5.107 4.480 -0.003 0.000 0.304 155 M C 0.807 177.100 176.300 -0.012 0.000 1.215 155 M CA -0.460 54.824 55.300 -0.027 0.000 0.871 155 M CB 2.354 34.943 32.600 -0.020 0.000 1.740 155 M HN 1.229 nan 8.290 nan 0.000 0.464 156 G N 1.231 110.022 108.800 -0.016 0.000 2.131 156 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.201 156 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.201 156 G C 0.130 175.027 174.900 -0.004 0.000 1.000 156 G CA -0.157 44.939 45.100 -0.007 0.000 0.680 156 G HN 0.886 nan 8.290 nan 0.000 0.514 157 L N -2.151 119.068 121.223 -0.007 0.000 3.717 157 L HA -0.206 4.132 4.340 -0.003 0.000 0.414 157 L C 0.951 177.822 176.870 0.002 0.000 1.228 157 L CA 1.593 56.433 54.840 -0.000 0.000 0.918 157 L CB -1.758 40.303 42.059 0.004 0.000 1.865 157 L HN 0.531 nan 8.230 nan 0.000 0.922 158 K N 0.525 120.924 120.400 -0.002 0.000 2.090 158 K HA 0.758 5.077 4.320 -0.003 0.000 0.249 158 K C 0.713 177.310 176.600 -0.006 0.000 0.995 158 K CA -0.056 56.230 56.287 -0.002 0.000 0.914 158 K CB 0.978 33.477 32.500 -0.003 0.000 1.057 158 K HN 0.230 nan 8.250 nan 0.000 0.462 159 A N 0.832 123.648 122.820 -0.006 0.000 2.488 159 A HA 0.047 4.365 4.320 -0.003 0.000 0.249 159 A C 1.034 178.607 177.584 -0.018 0.000 1.083 159 A CA 0.075 52.105 52.037 -0.011 0.000 0.768 159 A CB -0.178 18.816 19.000 -0.010 0.000 1.017 159 A HN 0.861 nan 8.150 nan 0.000 0.496 160 T N -0.408 114.130 114.554 -0.026 0.000 3.065 160 T HA 0.403 4.751 4.350 -0.003 0.000 0.252 160 T C 1.380 176.059 174.700 -0.036 0.000 1.099 160 T CA 1.093 63.172 62.100 -0.033 0.000 1.063 160 T CB 0.092 68.935 68.868 -0.042 0.000 0.948 160 T HN 2.316 nan 8.240 nan 0.000 0.506 161 G N 1.291 110.069 108.800 -0.035 0.000 2.232 161 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.226 161 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.226 161 G C 0.229 175.103 174.900 -0.045 0.000 0.996 161 G CA -0.245 44.835 45.100 -0.034 0.000 0.626 161 G HN 0.673 nan 8.290 nan 0.000 0.509 162 R N -0.085 120.377 120.500 -0.064 0.000 2.528 162 R HA 0.714 5.053 4.340 -0.003 0.000 0.271 162 R C -0.096 176.145 176.300 -0.100 0.000 1.056 162 R CA -0.562 55.483 56.100 -0.092 0.000 1.117 162 R CB 0.719 30.938 30.300 -0.134 0.000 1.085 162 R HN 0.120 nan 8.270 nan 0.000 0.530 163 L N 0.736 121.896 121.223 -0.106 0.000 2.333 163 L HA 0.349 4.687 4.340 -0.003 0.000 0.269 163 L C 0.040 176.839 176.870 -0.118 0.000 1.010 163 L CA -0.912 53.877 54.840 -0.084 0.000 0.818 163 L CB 1.422 43.455 42.059 -0.044 0.000 1.306 163 L HN 0.755 nan 8.230 nan 0.000 0.430 164 C N 1.612 120.877 119.300 -0.058 0.000 2.642 164 C HA 0.297 4.755 4.460 -0.003 0.000 0.420 164 C C 1.593 176.610 174.990 0.046 0.000 1.349 164 C CA 0.329 59.352 59.018 0.009 0.000 1.821 164 C CB -0.179 27.619 27.740 0.096 0.000 2.637 164 C HN 0.939 nan 8.230 nan 0.000 0.605 165 T N 2.680 117.311 114.554 0.128 0.000 3.182 165 T HA 0.257 4.606 4.350 -0.003 0.000 0.277 165 T C 0.184 174.960 174.700 0.128 0.000 1.013 165 T CA -0.277 61.889 62.100 0.110 0.000 0.900 165 T CB -0.463 68.461 68.868 0.094 0.000 1.098 165 T HN 0.457 nan 8.240 nan 0.000 0.543 175 C N 2.302 121.624 119.300 0.037 0.000 2.413 175 C HA 0.015 4.473 4.460 -0.003 0.000 0.276 175 C C 1.990 176.998 174.990 0.030 0.000 1.248 175 C CA 2.184 61.224 59.018 0.037 0.000 1.742 175 C CB -1.040 26.732 27.740 0.053 0.000 2.017 175 C HN 1.247 nan 8.230 nan 0.000 0.481 176 R N -0.847 119.670 120.500 0.029 0.000 3.994 176 R HA -0.158 4.180 4.340 -0.003 0.000 0.403 176 R C 0.654 176.961 176.300 0.011 0.000 1.126 176 R CA 0.462 56.571 56.100 0.014 0.000 1.143 176 R CB -1.903 28.402 30.300 0.010 0.000 1.695 176 R HN 0.765 nan 8.270 nan 0.000 0.555 177 G N 1.167 109.981 108.800 0.023 0.000 2.474 177 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.233 177 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.233 177 G C -0.307 174.598 174.900 0.008 0.000 1.278 177 G CA -0.108 45.005 45.100 0.022 0.000 0.861 177 G HN 0.370 nan 8.290 nan 0.000 0.567 178 E N 1.018 121.221 120.200 0.005 0.000 2.351 178 E HA 0.103 4.451 4.350 -0.003 0.000 0.266 178 E C 0.256 176.853 176.600 -0.005 0.000 1.031 178 E CA -0.268 56.128 56.400 -0.006 0.000 0.911 178 E CB 0.227 29.926 29.700 -0.001 0.000 0.986 178 E HN 0.279 nan 8.360 nan 0.000 0.446 179 L N 5.455 126.660 121.223 -0.030 0.000 2.371 179 L HA 0.415 4.753 4.340 -0.003 0.000 0.272 179 L C 0.554 177.415 176.870 -0.015 0.000 1.124 179 L CA -0.247 54.576 54.840 -0.028 0.000 0.816 179 L CB 0.819 42.816 42.059 -0.102 0.000 1.129 179 L HN 0.540 nan 8.230 nan 0.000 0.448 180 R N 0.428 120.931 120.500 0.006 0.000 2.837 180 R HA 0.360 4.698 4.340 -0.003 0.000 0.271 180 R C -1.158 175.148 176.300 0.010 0.000 0.993 180 R CA -1.052 55.051 56.100 0.004 0.000 0.931 180 R CB 1.767 32.073 30.300 0.009 0.000 1.206 180 R HN 0.712 nan 8.270 nan 0.000 0.474 181 D N -0.836 119.564 120.400 -0.002 0.000 2.371 181 D HA 0.013 4.651 4.640 -0.003 0.000 0.242 181 D C 0.604 176.908 176.300 0.006 0.000 1.218 181 D CA -0.368 53.630 54.000 -0.004 0.000 0.945 181 D CB 0.735 41.519 40.800 -0.027 0.000 1.137 181 D HN 0.594 nan 8.370 nan 0.000 0.464 182 T N -2.326 112.233 114.554 0.007 0.000 3.129 182 T HA 0.216 4.564 4.350 -0.003 0.000 0.267 182 T C 0.559 175.261 174.700 0.004 0.000 1.018 182 T CA -0.576 61.534 62.100 0.016 0.000 0.903 182 T CB -0.127 68.763 68.868 0.036 0.000 1.067 182 T HN 0.304 nan 8.240 nan 0.000 0.549 183 I N 3.384 123.943 120.570 -0.019 0.000 2.421 183 I HA 0.245 4.413 4.170 -0.003 0.000 0.291 183 I C 0.603 176.692 176.117 -0.046 0.000 1.089 183 I CA -1.195 60.084 61.300 -0.035 0.000 1.354 183 I CB -0.216 37.751 38.000 -0.056 0.000 1.413 183 I HN 0.304 nan 8.210 nan 0.000 0.513 184 L N 5.531 126.717 121.223 -0.061 0.000 2.499 184 L HA 0.035 4.373 4.340 -0.003 0.000 0.273 184 L C 0.850 177.621 176.870 -0.165 0.000 1.195 184 L CA 0.270 55.050 54.840 -0.101 0.000 0.882 184 L CB 0.158 42.137 42.059 -0.133 0.000 1.133 184 L HN 0.531 nan 8.230 nan 0.000 0.483 185 D N 1.621 121.950 120.400 -0.118 0.000 2.451 185 D HA 0.036 4.675 4.640 -0.003 0.000 0.259 185 D C 0.652 176.855 176.300 -0.161 0.000 1.201 185 D CA -0.293 53.631 54.000 -0.126 0.000 1.028 185 D CB 0.766 41.568 40.800 0.002 0.000 1.095 185 D HN 0.334 nan 8.370 nan 0.000 0.539 186 W N -0.078 121.213 121.300 -0.016 0.000 2.338 186 W HA -0.131 4.528 4.660 -0.003 0.000 0.304 186 W C 2.456 178.950 176.519 -0.041 0.000 1.212 186 W CA 1.792 59.112 57.345 -0.040 0.000 1.264 186 W CB -0.294 29.140 29.460 -0.044 0.000 1.142 186 W HN 0.641 nan 8.180 nan 0.000 0.512 187 E N 0.085 120.398 120.200 0.188 0.000 2.371 187 E HA -0.041 4.308 4.350 -0.003 0.000 0.194 187 E C 0.345 176.980 176.600 0.059 0.000 1.012 187 E CA 0.837 57.303 56.400 0.110 0.000 0.860 187 E CB -0.576 29.174 29.700 0.083 0.000 0.811 187 E HN 0.089 nan 8.360 nan 0.000 0.502 188 D N 1.553 121.971 120.400 0.030 0.000 2.417 188 D HA 0.143 4.781 4.640 -0.003 0.000 0.250 188 D C 0.470 176.774 176.300 0.005 0.000 1.166 188 D CA 0.403 54.408 54.000 0.008 0.000 0.881 188 D CB 1.347 42.139 40.800 -0.014 0.000 1.164 188 D HN 0.427 nan 8.370 nan 0.000 0.467 189 S N 1.797 117.507 115.700 0.017 0.000 2.593 189 S HA 0.242 4.710 4.470 -0.003 0.000 0.269 189 S C 0.313 174.929 174.600 0.027 0.000 1.334 189 S CA -0.925 57.289 58.200 0.023 0.000 1.015 189 S CB 0.771 63.987 63.200 0.027 0.000 0.912 189 S HN 0.233 nan 8.310 nan 0.000 0.541 190 L N 2.385 123.633 121.223 0.043 0.000 2.461 190 L HA 0.310 4.648 4.340 -0.003 0.000 0.272 190 L C -1.778 175.123 176.870 0.053 0.000 1.197 190 L CA -1.351 53.528 54.840 0.064 0.000 0.836 190 L CB -0.693 41.421 42.059 0.092 0.000 1.105 190 L HN 0.566 nan 8.230 nan 0.000 0.477 191 P HA -0.025 nan 4.420 nan 0.000 0.262 191 P C -0.159 177.169 177.300 0.047 0.000 1.199 191 P CA 0.063 63.193 63.100 0.049 0.000 0.763 191 P CB 0.661 32.393 31.700 0.053 0.000 0.790 192 D N 3.030 123.452 120.400 0.038 0.000 2.183 192 D HA -0.124 4.514 4.640 -0.003 0.000 0.203 192 D C 1.981 178.299 176.300 0.030 0.000 0.969 192 D CA 0.872 54.891 54.000 0.032 0.000 0.842 192 D CB -0.025 40.790 40.800 0.025 0.000 0.957 192 D HN 0.305 nan 8.370 nan 0.000 0.484 193 R N 0.184 120.705 120.500 0.034 0.000 2.073 193 R HA -0.133 4.205 4.340 -0.003 0.000 0.234 193 R C 1.278 177.607 176.300 0.049 0.000 1.134 193 R CA 2.013 58.135 56.100 0.035 0.000 0.952 193 R CB -0.147 30.176 30.300 0.039 0.000 0.850 193 R HN 0.132 nan 8.270 nan 0.000 0.433 194 D N 0.377 120.815 120.400 0.065 0.000 2.097 194 D HA -0.169 4.469 4.640 -0.003 0.000 0.197 194 D C 1.762 178.111 176.300 0.080 0.000 0.984 194 D CA 1.134 55.190 54.000 0.094 0.000 0.826 194 D CB -0.098 40.755 40.800 0.090 0.000 0.973 194 D HN 0.111 nan 8.370 nan 0.000 0.460 195 L N 0.889 122.147 121.223 0.058 0.000 2.012 195 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 195 L C 2.065 178.943 176.870 0.014 0.000 1.073 195 L CA 1.778 56.645 54.840 0.046 0.000 0.748 195 L CB -0.923 41.163 42.059 0.046 0.000 0.891 195 L HN 0.039 nan 8.230 nan 0.000 0.431 196 A N -0.481 122.341 122.820 0.004 0.000 1.892 196 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 196 A C 2.258 179.798 177.584 -0.074 0.000 1.188 196 A CA 2.244 54.267 52.037 -0.025 0.000 0.631 196 A CB -1.020 17.971 19.000 -0.015 0.000 0.822 196 A HN 0.524 nan 8.150 nan 0.000 0.447 197 L N -0.924 120.252 121.223 -0.077 0.000 2.083 197 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 197 L C 3.074 179.671 176.870 -0.453 0.000 1.083 197 L CA 0.970 55.673 54.840 -0.228 0.000 0.752 197 L CB -0.654 41.343 42.059 -0.102 0.000 0.899 197 L HN 0.436 nan 8.230 nan 0.000 0.433 198 A N -0.052 122.654 122.820 -0.190 0.000 1.902 198 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 198 A C 1.973 179.493 177.584 -0.107 0.000 1.181 198 A CA 1.979 53.954 52.037 -0.103 0.000 0.623 198 A CB -0.480 18.571 19.000 0.085 0.000 0.818 198 A HN 0.351 nan 8.150 nan 0.000 0.443 199 D N -0.719 119.632 120.400 -0.081 0.000 2.084 199 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 199 D C 1.938 178.178 176.300 -0.099 0.000 0.990 199 D CA 1.548 55.512 54.000 -0.060 0.000 0.826 199 D CB -0.398 40.376 40.800 -0.042 0.000 0.971 199 D HN 0.735 nan 8.370 nan 0.000 0.453 200 E N 0.698 120.809 120.200 -0.147 0.000 2.058 200 E HA -0.207 4.142 4.350 -0.003 0.000 0.194 200 E C 1.998 178.486 176.600 -0.186 0.000 0.997 200 E CA 1.309 57.615 56.400 -0.157 0.000 0.801 200 E CB -0.024 29.571 29.700 -0.175 0.000 0.746 200 E HN 0.150 nan 8.360 nan 0.000 0.450 201 A N 0.532 123.160 122.820 -0.319 0.000 1.883 201 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 201 A C 2.421 179.938 177.584 -0.111 0.000 1.186 201 A CA 2.001 53.866 52.037 -0.287 0.000 0.624 201 A CB -0.716 17.941 19.000 -0.571 0.000 0.822 201 A HN 0.321 nan 8.150 nan 0.000 0.444 202 S N -0.629 115.032 115.700 -0.065 0.000 2.368 202 S HA -0.144 4.324 4.470 -0.003 0.000 0.225 202 S C 2.080 176.673 174.600 -0.011 0.000 1.030 202 S CA 1.473 59.691 58.200 0.030 0.000 0.999 202 S CB -0.290 62.971 63.200 0.102 0.000 0.844 202 S HN 0.594 nan 8.310 nan 0.000 0.459 203 R N 1.470 121.946 120.500 -0.040 0.000 2.081 203 R HA 0.044 4.383 4.340 -0.003 0.000 0.235 203 R C 1.591 177.866 176.300 -0.041 0.000 1.131 203 R CA 1.425 57.499 56.100 -0.043 0.000 0.960 203 R CB -0.241 30.030 30.300 -0.049 0.000 0.856 203 R HN 0.282 nan 8.270 nan 0.000 0.436 204 N N 0.256 118.928 118.700 -0.047 0.000 2.463 204 N HA 0.035 4.774 4.740 -0.003 0.000 0.181 204 N C -0.178 175.316 175.510 -0.026 0.000 1.078 204 N CA 0.495 53.522 53.050 -0.038 0.000 0.902 204 N CB 0.143 38.603 38.487 -0.046 0.000 0.970 204 N HN 0.151 nan 8.380 nan 0.000 0.451 205 A N 1.245 124.052 122.820 -0.021 0.000 2.440 205 A HA 0.120 4.438 4.320 -0.003 0.000 0.251 205 A C 0.586 178.158 177.584 -0.019 0.000 1.089 205 A CA -0.331 51.699 52.037 -0.013 0.000 0.779 205 A CB 0.231 19.230 19.000 -0.001 0.000 1.022 205 A HN 0.247 nan 8.150 nan 0.000 0.492 206 D N 0.717 121.105 120.400 -0.020 0.000 2.339 206 D HA 0.208 4.847 4.640 -0.003 0.000 0.217 206 D C -0.162 176.116 176.300 -0.037 0.000 1.050 206 D CA 0.125 54.111 54.000 -0.025 0.000 0.856 206 D CB 0.052 40.842 40.800 -0.018 0.000 0.922 206 D HN 0.229 nan 8.370 nan 0.000 0.518 207 L N 0.137 121.331 121.223 -0.048 0.000 2.541 207 L HA 0.448 4.786 4.340 -0.003 0.000 0.266 207 L C -1.488 175.322 176.870 -0.100 0.000 0.966 207 L CA -0.404 54.388 54.840 -0.081 0.000 0.871 207 L CB 2.177 44.173 42.059 -0.105 0.000 1.232 207 L HN -0.222 nan 8.230 nan 0.000 0.408 208 S N 5.659 121.315 115.700 -0.074 0.000 2.462 208 S HA 0.746 5.214 4.470 -0.003 0.000 0.294 208 S C -0.409 174.119 174.600 -0.120 0.000 1.144 208 S CA -0.311 57.871 58.200 -0.031 0.000 1.088 208 S CB 0.929 64.200 63.200 0.118 0.000 1.009 208 S HN 0.486 nan 8.310 nan 0.000 0.484 209 I N 3.112 123.542 120.570 -0.234 0.000 2.410 209 I HA 0.289 4.457 4.170 -0.003 0.000 0.286 209 I C 0.358 176.447 176.117 -0.046 0.000 1.009 209 I CA -0.522 60.603 61.300 -0.292 0.000 1.111 209 I CB 1.913 39.476 38.000 -0.729 0.000 1.262 209 I HN 0.553 nan 8.210 nan 0.000 0.443 210 T N 5.428 119.997 114.554 0.026 0.000 2.875 210 T HA 0.764 5.112 4.350 -0.003 0.000 0.284 210 T C -0.583 174.167 174.700 0.084 0.000 0.995 210 T CA -0.630 61.526 62.100 0.094 0.000 1.060 210 T CB 1.153 70.037 68.868 0.027 0.000 0.967 210 T HN 0.388 nan 8.240 nan 0.000 0.476 211 L N 2.810 124.099 121.223 0.109 0.000 2.404 211 L HA 0.619 4.958 4.340 -0.003 0.000 0.272 211 L C 1.062 177.952 176.870 0.033 0.000 0.980 211 L CA -0.926 53.956 54.840 0.069 0.000 0.836 211 L CB 1.684 43.797 42.059 0.091 0.000 1.238 211 L HN 1.122 nan 8.230 nan 0.000 0.408 212 G N 1.408 110.209 108.800 0.002 0.000 2.273 212 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.280 212 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.280 212 G C 0.086 175.001 174.900 0.025 0.000 1.047 212 G CA 0.814 45.913 45.100 -0.003 0.000 0.869 212 G HN 0.655 nan 8.290 nan 0.000 0.502 213 T N -1.316 113.255 114.554 0.028 0.000 2.861 213 T HA 0.621 4.969 4.350 -0.003 0.000 0.287 213 T C 1.486 176.202 174.700 0.026 0.000 1.003 213 T CA 0.671 62.800 62.100 0.049 0.000 0.977 213 T CB 1.258 70.166 68.868 0.066 0.000 0.996 213 T HN 0.999 nan 8.240 nan 0.000 0.448 214 S N 4.183 119.908 115.700 0.041 0.000 2.561 214 S HA 0.074 4.542 4.470 -0.003 0.000 0.225 214 S C 1.378 175.974 174.600 -0.008 0.000 0.977 214 S CA 0.329 58.541 58.200 0.019 0.000 0.926 214 S CB -1.000 62.229 63.200 0.049 0.000 0.769 214 S HN 0.930 nan 8.310 nan 0.000 0.533 215 L N -0.463 120.767 121.223 0.010 0.000 4.001 215 L HA -0.286 4.052 4.340 -0.003 0.000 0.413 215 L C 1.376 178.211 176.870 -0.059 0.000 1.185 215 L CA 0.949 55.782 54.840 -0.012 0.000 0.963 215 L CB -2.237 39.810 42.059 -0.019 0.000 1.976 215 L HN 0.446 nan 8.230 nan 0.000 0.939 216 Q N -0.283 119.516 119.800 -0.001 0.000 2.424 216 Q HA 0.180 4.518 4.340 -0.003 0.000 0.204 216 Q C 0.581 176.612 176.000 0.051 0.000 0.933 216 Q CA 0.346 56.151 55.803 0.003 0.000 0.929 216 Q CB 0.749 29.512 28.738 0.043 0.000 1.037 216 Q HN 0.425 nan 8.270 nan 0.000 0.511 217 I N 2.451 123.074 120.570 0.090 0.000 2.339 217 I HA 0.217 4.385 4.170 -0.003 0.000 0.290 217 I C 0.206 176.395 176.117 0.121 0.000 0.994 217 I CA -0.441 60.932 61.300 0.122 0.000 1.191 217 I CB 1.190 39.280 38.000 0.151 0.000 1.343 217 I HN 0.144 nan 8.210 nan 0.000 0.458 218 R N 7.994 128.558 120.500 0.107 0.000 2.536 218 R HA 0.608 4.946 4.340 -0.003 0.000 0.279 218 R C -1.933 174.431 176.300 0.107 0.000 1.001 218 R CA -1.115 55.047 56.100 0.104 0.000 1.027 218 R CB 0.702 31.054 30.300 0.086 0.000 1.096 218 R HN 0.309 nan 8.270 nan 0.000 0.502 219 P HA 0.065 nan 4.420 nan 0.000 0.241 219 P C 0.399 177.757 177.300 0.096 0.000 1.191 219 P CA 0.290 63.443 63.100 0.088 0.000 0.771 219 P CB 0.394 32.136 31.700 0.069 0.000 0.929 220 S N 0.802 116.579 115.700 0.128 0.000 2.370 220 S HA -0.083 4.385 4.470 -0.003 0.000 0.226 220 S C 2.201 176.853 174.600 0.086 0.000 1.033 220 S CA 1.602 59.867 58.200 0.109 0.000 1.011 220 S CB -1.124 62.140 63.200 0.107 0.000 0.852 220 S HN 0.393 nan 8.310 nan 0.000 0.457 221 G N 1.697 110.558 108.800 0.101 0.000 2.509 221 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.218 221 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.218 221 G C 1.196 176.196 174.900 0.167 0.000 1.124 221 G CA 0.395 45.557 45.100 0.103 0.000 0.776 221 G HN 0.413 nan 8.290 nan 0.000 0.547 222 N N 0.100 118.874 118.700 0.124 0.000 2.392 222 N HA 0.112 4.850 4.740 -0.003 0.000 0.177 222 N C 2.158 177.625 175.510 -0.072 0.000 1.066 222 N CA -0.040 53.041 53.050 0.052 0.000 0.895 222 N CB 0.074 38.593 38.487 0.053 0.000 0.988 222 N HN 0.256 nan 8.380 nan 0.000 0.457 223 L N 1.250 122.445 121.223 -0.048 0.000 2.043 223 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 223 L C -0.591 176.181 176.870 -0.164 0.000 1.075 223 L CA 1.658 56.466 54.840 -0.053 0.000 0.752 223 L CB -1.627 40.475 42.059 0.072 0.000 0.891 223 L HN 0.083 nan 8.230 nan 0.000 0.432 224 P HA -0.169 nan 4.420 nan 0.000 0.218 224 P C 1.770 178.930 177.300 -0.233 0.000 1.148 224 P CA 1.279 64.122 63.100 -0.429 0.000 0.822 224 P CB 0.000 31.408 31.700 -0.487 0.000 0.784 225 L N -1.596 119.467 121.223 -0.267 0.000 2.362 225 L HA -0.065 4.274 4.340 -0.003 0.000 0.219 225 L C 2.282 179.025 176.870 -0.213 0.000 1.134 225 L CA 0.982 55.637 54.840 -0.308 0.000 0.807 225 L CB -0.971 40.807 42.059 -0.468 0.000 0.927 225 L HN -0.022 nan 8.230 nan 0.000 0.447 226 A N -0.212 122.520 122.820 -0.146 0.000 2.014 226 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 226 A C 2.357 179.893 177.584 -0.079 0.000 1.163 226 A CA 1.730 53.708 52.037 -0.098 0.000 0.652 226 A CB -0.547 18.415 19.000 -0.063 0.000 0.808 226 A HN 0.320 nan 8.150 nan 0.000 0.449 227 T N -0.145 114.366 114.554 -0.071 0.000 2.737 227 T HA -0.126 4.222 4.350 -0.003 0.000 0.265 227 T C 2.039 176.698 174.700 -0.068 0.000 1.038 227 T CA 1.808 63.877 62.100 -0.053 0.000 1.144 227 T CB -0.147 68.702 68.868 -0.031 0.000 0.866 227 T HN 0.491 nan 8.240 nan 0.000 0.434 228 K N 1.351 121.693 120.400 -0.097 0.000 2.026 228 K HA -0.049 4.269 4.320 -0.003 0.000 0.208 228 K C 2.638 179.182 176.600 -0.094 0.000 1.048 228 K CA 1.616 57.844 56.287 -0.099 0.000 0.929 228 K CB -0.378 32.035 32.500 -0.145 0.000 0.713 228 K HN 0.243 nan 8.250 nan 0.000 0.439 229 R N 0.933 121.365 120.500 -0.113 0.000 2.193 229 R HA 0.021 4.360 4.340 -0.003 0.000 0.229 229 R C 1.595 177.857 176.300 -0.063 0.000 1.110 229 R CA 1.558 57.602 56.100 -0.093 0.000 0.988 229 R CB -0.858 29.380 30.300 -0.104 0.000 0.871 229 R HN 0.087 nan 8.270 nan 0.000 0.458 230 R N -0.797 119.669 120.500 -0.057 0.000 2.609 230 R HA 0.213 4.551 4.340 -0.003 0.000 0.326 230 R C 0.884 177.163 176.300 -0.035 0.000 1.090 230 R CA 0.304 56.378 56.100 -0.043 0.000 1.072 230 R CB 0.153 30.428 30.300 -0.041 0.000 1.330 230 R HN 0.646 nan 8.270 nan 0.000 0.572 231 G N -0.271 108.508 108.800 -0.036 0.000 2.175 231 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.244 231 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.244 231 G C 0.537 175.421 174.900 -0.028 0.000 0.982 231 G CA -0.016 45.067 45.100 -0.028 0.000 0.641 231 G HN 0.585 nan 8.290 nan 0.000 0.527 232 G N -0.636 108.143 108.800 -0.034 0.000 2.543 232 G HA2 0.618 4.576 3.960 -0.003 0.000 0.290 232 G HA3 0.618 4.576 3.960 -0.003 0.000 0.290 232 G C 0.077 174.955 174.900 -0.037 0.000 1.310 232 G CA -0.658 44.422 45.100 -0.034 0.000 1.025 232 G HN 0.359 nan 8.290 nan 0.000 0.502 233 R N -1.115 119.362 120.500 -0.039 0.000 2.643 233 R HA 0.547 4.885 4.340 -0.003 0.000 0.272 233 R C -1.290 174.978 176.300 -0.053 0.000 0.995 233 R CA -0.842 55.233 56.100 -0.041 0.000 1.032 233 R CB 1.652 31.928 30.300 -0.040 0.000 1.126 233 R HN 0.325 nan 8.270 nan 0.000 0.505 234 L N 1.050 122.245 121.223 -0.047 0.000 2.381 234 L HA 0.425 4.763 4.340 -0.003 0.000 0.274 234 L C -1.240 175.600 176.870 -0.051 0.000 0.988 234 L CA -0.670 54.137 54.840 -0.054 0.000 0.824 234 L CB 2.136 44.167 42.059 -0.045 0.000 1.263 234 L HN 0.290 nan 8.230 nan 0.000 0.410 235 V N 6.288 126.160 119.914 -0.071 0.000 2.459 235 V HA 0.534 4.653 4.120 -0.003 0.000 0.295 235 V C -0.040 176.019 176.094 -0.059 0.000 1.029 235 V CA -0.435 61.825 62.300 -0.067 0.000 0.874 235 V CB 1.671 33.439 31.823 -0.091 0.000 0.985 235 V HN 0.609 nan 8.190 nan 0.000 0.438 236 I N 4.657 125.194 120.570 -0.055 0.000 2.418 236 I HA 0.477 4.645 4.170 -0.003 0.000 0.287 236 I C -0.847 175.210 176.117 -0.100 0.000 1.008 236 I CA -0.722 60.539 61.300 -0.065 0.000 1.104 236 I CB 2.043 40.006 38.000 -0.061 0.000 1.264 236 I HN 0.283 nan 8.210 nan 0.000 0.438 237 V N 5.602 125.468 119.914 -0.080 0.000 2.378 237 V HA 0.538 4.656 4.120 -0.003 0.000 0.288 237 V C -0.557 175.464 176.094 -0.122 0.000 1.016 237 V CA -0.503 61.739 62.300 -0.096 0.000 0.840 237 V CB 1.405 33.213 31.823 -0.025 0.000 0.994 237 V HN 0.797 nan 8.190 nan 0.000 0.431 238 N N 2.721 121.290 118.700 -0.217 0.000 2.710 238 N HA 0.418 5.156 4.740 -0.003 0.000 0.257 238 N C 0.217 175.573 175.510 -0.257 0.000 1.140 238 N CA -0.676 52.253 53.050 -0.201 0.000 0.953 238 N CB 1.765 40.152 38.487 -0.167 0.000 1.664 238 N HN 0.374 nan 8.380 nan 0.000 0.497 239 L N 0.756 121.856 121.223 -0.206 0.000 2.005 239 L HA 0.010 4.349 4.340 -0.003 0.000 0.207 239 L C 0.915 177.714 176.870 -0.119 0.000 1.072 239 L CA 1.204 55.894 54.840 -0.250 0.000 0.744 239 L CB -0.229 41.612 42.059 -0.364 0.000 0.895 239 L HN 0.558 nan 8.230 nan 0.000 0.433 240 Q N -0.336 119.407 119.800 -0.094 0.000 2.318 240 Q HA 0.207 4.545 4.340 -0.003 0.000 0.222 240 Q C -2.123 173.906 176.000 0.048 0.000 1.003 240 Q CA -1.979 53.807 55.803 -0.029 0.000 0.936 240 Q CB 0.199 28.920 28.738 -0.029 0.000 1.204 240 Q HN -0.017 nan 8.270 nan 0.000 0.524 241 P HA -0.064 nan 4.420 nan 0.000 0.270 241 P C -0.721 176.580 177.300 0.002 0.000 1.227 241 P CA 0.165 63.304 63.100 0.064 0.000 0.788 241 P CB 0.448 32.167 31.700 0.033 0.000 0.926 242 T N -3.125 111.419 114.554 -0.017 0.000 2.916 242 T HA 0.331 4.679 4.350 -0.003 0.000 0.292 242 T C 0.907 175.566 174.700 -0.069 0.000 1.064 242 T CA -0.890 61.185 62.100 -0.041 0.000 1.011 242 T CB 1.468 70.311 68.868 -0.042 0.000 1.152 242 T HN 0.320 nan 8.240 nan 0.000 0.510 243 K N -0.447 119.862 120.400 -0.152 0.000 2.211 243 K HA -0.143 4.175 4.320 -0.003 0.000 0.204 243 K C 0.567 177.014 176.600 -0.255 0.000 1.047 243 K CA 1.309 57.435 56.287 -0.267 0.000 0.935 243 K CB -0.136 32.094 32.500 -0.451 0.000 0.728 243 K HN 0.651 nan 8.250 nan 0.000 0.452 244 H N 0.166 119.253 119.070 0.028 0.000 2.512 244 H HA 0.103 4.657 4.556 -0.004 0.000 0.276 244 H C 0.338 175.674 175.328 0.013 0.000 1.126 244 H CA -0.276 55.813 56.048 0.069 0.000 1.060 244 H CB 0.629 30.466 29.762 0.124 0.000 1.646 244 H HN 0.231 nan 8.280 nan 0.000 0.571 245 D N 1.250 121.685 120.400 0.059 0.000 2.158 245 D HA -0.194 4.444 4.640 -0.003 0.000 0.197 245 D C 2.355 178.645 176.300 -0.018 0.000 0.995 245 D CA 0.962 54.972 54.000 0.018 0.000 0.846 245 D CB 0.068 40.875 40.800 0.011 0.000 0.941 245 D HN 0.517 nan 8.370 nan 0.000 0.456 246 R N 0.436 120.878 120.500 -0.097 0.000 2.200 246 R HA -0.157 4.181 4.340 -0.003 0.000 0.234 246 R C 1.101 177.255 176.300 -0.245 0.000 1.127 246 R CA 1.278 57.254 56.100 -0.206 0.000 0.989 246 R CB -0.524 29.581 30.300 -0.324 0.000 0.869 246 R HN 0.363 nan 8.270 nan 0.000 0.459 247 H N 0.233 119.316 119.070 0.021 0.000 2.575 247 H HA 0.329 4.886 4.556 0.001 0.000 0.267 247 H C 0.513 175.827 175.328 -0.022 0.000 0.966 247 H CA 0.386 56.426 56.048 -0.014 0.000 1.165 247 H CB 0.330 30.060 29.762 -0.053 0.000 1.433 247 H HN 0.300 nan 8.280 nan 0.000 0.544 248 A N 1.274 124.141 122.820 0.079 0.000 2.440 248 A HA 0.031 4.349 4.320 -0.003 0.000 0.251 248 A C 0.906 178.502 177.584 0.020 0.000 1.089 248 A CA -0.206 51.850 52.037 0.033 0.000 0.779 248 A CB 0.462 19.468 19.000 0.010 0.000 1.022 248 A HN 0.229 nan 8.150 nan 0.000 0.492 249 D N 0.110 120.513 120.400 0.005 0.000 2.249 249 D HA 0.055 4.694 4.640 -0.003 0.000 0.205 249 D C -0.147 176.153 176.300 -0.000 0.000 0.962 249 D CA 1.104 55.105 54.000 0.001 0.000 0.860 249 D CB 0.230 41.025 40.800 -0.008 0.000 0.955 249 D HN 0.340 nan 8.370 nan 0.000 0.505 250 L N 0.288 121.506 121.223 -0.008 0.000 2.464 250 L HA 0.433 4.772 4.340 -0.003 0.000 0.266 250 L C -1.382 175.480 176.870 -0.014 0.000 0.965 250 L CA -0.733 54.103 54.840 -0.007 0.000 0.833 250 L CB 2.185 44.234 42.059 -0.017 0.000 1.296 250 L HN -0.332 nan 8.230 nan 0.000 0.405 251 R N 5.119 125.616 120.500 -0.004 0.000 2.483 251 R HA 0.714 5.052 4.340 -0.003 0.000 0.303 251 R C -1.939 174.348 176.300 -0.022 0.000 0.987 251 R CA -0.398 55.685 56.100 -0.027 0.000 0.881 251 R CB 0.839 31.137 30.300 -0.005 0.000 1.177 251 R HN 0.678 nan 8.270 nan 0.000 0.451 252 I N 4.376 124.896 120.570 -0.084 0.000 2.378 252 I HA 0.332 4.501 4.170 -0.003 0.000 0.291 252 I C -0.101 175.911 176.117 -0.175 0.000 0.992 252 I CA -0.774 60.493 61.300 -0.055 0.000 1.154 252 I CB 1.588 39.579 38.000 -0.014 0.000 1.315 252 I HN 0.466 nan 8.210 nan 0.000 0.448 253 H N 5.224 124.269 119.070 -0.041 0.000 2.673 253 H HA 0.640 5.194 4.556 -0.003 0.000 0.293 253 H C -0.013 175.266 175.328 -0.083 0.000 1.065 253 H CA -0.261 55.722 56.048 -0.108 0.000 1.236 253 H CB 1.594 31.273 29.762 -0.138 0.000 1.389 253 H HN 0.880 nan 8.280 nan 0.000 0.481 254 G N 1.981 110.756 108.800 -0.043 0.000 2.466 254 G HA2 0.161 4.119 3.960 -0.003 0.000 0.291 254 G HA3 0.161 4.119 3.960 -0.003 0.000 0.291 254 G C -1.790 173.056 174.900 -0.089 0.000 1.460 254 G CA -0.888 44.215 45.100 0.004 0.000 0.791 254 G HN 0.279 nan 8.290 nan 0.000 0.505 255 Y N 1.009 121.365 120.300 0.094 0.000 2.544 255 Y HA 0.197 4.746 4.550 -0.001 0.000 0.330 255 Y C 2.212 178.129 175.900 0.029 0.000 1.136 255 Y CA 0.503 58.637 58.100 0.056 0.000 1.417 255 Y CB 1.216 39.712 38.460 0.062 0.000 1.229 255 Y HN 0.480 nan 8.280 nan 0.000 0.532 256 V N -0.586 119.398 119.914 0.116 0.000 2.332 256 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 256 V C 1.428 177.560 176.094 0.064 0.000 1.055 256 V CA 2.173 64.510 62.300 0.062 0.000 1.038 256 V CB -0.218 31.612 31.823 0.013 0.000 0.651 256 V HN 0.694 nan 8.190 nan 0.000 0.450 257 D N 0.285 120.731 120.400 0.077 0.000 2.117 257 D HA -0.179 4.460 4.640 -0.003 0.000 0.197 257 D C 2.173 178.505 176.300 0.054 0.000 0.987 257 D CA 1.893 55.918 54.000 0.042 0.000 0.829 257 D CB -0.215 40.600 40.800 0.025 0.000 0.961 257 D HN 0.772 nan 8.370 nan 0.000 0.460 258 E N 0.462 120.720 120.200 0.096 0.000 2.051 258 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 258 E C 2.104 178.756 176.600 0.087 0.000 0.991 258 E CA 0.815 57.270 56.400 0.092 0.000 0.799 258 E CB 0.164 29.947 29.700 0.138 0.000 0.748 258 E HN -0.006 nan 8.360 nan 0.000 0.449 259 V N 1.217 121.189 119.914 0.097 0.000 2.287 259 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 259 V C 2.490 178.624 176.094 0.067 0.000 1.053 259 V CA 1.728 64.079 62.300 0.085 0.000 1.027 259 V CB -0.415 31.452 31.823 0.074 0.000 0.646 259 V HN 0.425 nan 8.190 nan 0.000 0.447 260 M N -0.777 118.851 119.600 0.046 0.000 2.254 260 M HA -0.085 4.394 4.480 -0.003 0.000 0.265 260 M C 2.287 178.597 176.300 0.016 0.000 1.066 260 M CA 1.551 56.865 55.300 0.023 0.000 1.123 260 M CB -1.555 31.037 32.600 -0.013 0.000 1.388 260 M HN 0.372 nan 8.290 nan 0.000 0.425 261 T N 0.813 115.379 114.554 0.019 0.000 2.652 261 T HA -0.137 4.211 4.350 -0.003 0.000 0.267 261 T C 1.994 176.699 174.700 0.009 0.000 1.039 261 T CA 1.408 63.515 62.100 0.012 0.000 1.153 261 T CB -0.160 68.715 68.868 0.011 0.000 0.863 261 T HN 0.374 nan 8.240 nan 0.000 0.428 262 R N 0.276 120.790 120.500 0.023 0.000 2.096 262 R HA -0.029 4.310 4.340 -0.003 0.000 0.235 262 R C 2.383 178.716 176.300 0.054 0.000 1.127 262 R CA 0.972 57.078 56.100 0.010 0.000 0.968 262 R CB -0.550 29.792 30.300 0.071 0.000 0.861 262 R HN 0.250 nan 8.270 nan 0.000 0.440 263 L N 0.584 121.861 121.223 0.090 0.000 2.017 263 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 263 L C 2.072 178.960 176.870 0.032 0.000 1.073 263 L CA 1.807 56.698 54.840 0.086 0.000 0.745 263 L CB -0.306 41.773 42.059 0.034 0.000 0.894 263 L HN 0.093 nan 8.230 nan 0.000 0.432 264 M N -0.506 119.100 119.600 0.010 0.000 2.159 264 M HA -0.225 4.254 4.480 -0.003 0.000 0.263 264 M C 2.312 178.628 176.300 0.027 0.000 1.063 264 M CA 1.659 56.962 55.300 0.005 0.000 1.110 264 M CB -1.187 31.414 32.600 0.002 0.000 1.374 264 M HN 0.300 nan 8.290 nan 0.000 0.411 265 K N -0.223 120.182 120.400 0.008 0.000 2.009 265 K HA -0.182 4.137 4.320 -0.003 0.000 0.210 265 K C 1.840 178.477 176.600 0.062 0.000 1.049 265 K CA 1.715 57.999 56.287 -0.005 0.000 0.929 265 K CB -0.208 32.237 32.500 -0.092 0.000 0.714 265 K HN 0.403 nan 8.250 nan 0.000 0.440 266 H N -0.326 118.827 119.070 0.138 0.000 2.387 266 H HA -0.069 4.485 4.556 -0.003 0.000 0.299 266 H C 1.696 177.162 175.328 0.230 0.000 1.099 266 H CA 1.590 57.783 56.048 0.243 0.000 1.315 266 H CB 0.062 29.951 29.762 0.212 0.000 1.380 266 H HN 0.118 nan 8.280 nan 0.000 0.513 267 L N -0.701 120.610 121.223 0.146 0.000 2.478 267 L HA 0.050 4.388 4.340 -0.003 0.000 0.223 267 L C 1.470 178.497 176.870 0.262 0.000 1.140 267 L CA 0.484 55.392 54.840 0.114 0.000 0.842 267 L CB 0.019 42.007 42.059 -0.118 0.000 0.953 267 L HN 0.528 nan 8.230 nan 0.000 0.452 268 G N 0.838 109.763 108.800 0.209 0.000 2.198 268 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.257 268 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.257 268 G C -0.074 174.892 174.900 0.109 0.000 1.042 268 G CA -0.046 45.151 45.100 0.163 0.000 0.791 268 G HN 0.246 nan 8.290 nan 0.000 0.502 269 L N -0.299 120.972 121.223 0.081 0.000 2.346 269 L HA 0.570 4.909 4.340 -0.003 0.000 0.274 269 L C 0.450 177.344 176.870 0.040 0.000 1.007 269 L CA -1.078 53.796 54.840 0.056 0.000 0.818 269 L CB 1.588 43.672 42.059 0.042 0.000 1.284 269 L HN 0.180 nan 8.230 nan 0.000 0.424 270 E N 2.568 122.789 120.200 0.035 0.000 2.313 270 E HA 0.386 4.734 4.350 -0.003 0.000 0.272 270 E C -0.765 175.850 176.600 0.025 0.000 1.038 270 E CA -0.537 55.880 56.400 0.029 0.000 0.863 270 E CB 1.925 31.643 29.700 0.029 0.000 1.060 270 E HN 0.392 nan 8.360 nan 0.000 0.402 271 I N 4.632 125.217 120.570 0.024 0.000 2.337 271 I HA 0.132 4.300 4.170 -0.003 0.000 0.291 271 I C -1.706 174.433 176.117 0.038 0.000 1.046 271 I CA -1.878 59.437 61.300 0.025 0.000 1.324 271 I CB 0.329 38.340 38.000 0.019 0.000 1.409 271 I HN 0.275 nan 8.210 nan 0.000 0.494 272 P HA 0.186 nan 4.420 nan 0.000 0.272 272 P C -0.542 176.809 177.300 0.085 0.000 1.230 272 P CA -0.490 62.645 63.100 0.058 0.000 0.788 272 P CB 0.719 32.455 31.700 0.060 0.000 0.949 273 A N 1.389 124.257 122.820 0.081 0.000 2.445 273 A HA 0.216 4.534 4.320 -0.003 0.000 0.242 273 A C -0.797 176.893 177.584 0.178 0.000 1.075 273 A CA -0.252 51.847 52.037 0.104 0.000 0.777 273 A CB -0.292 18.741 19.000 0.055 0.000 1.013 273 A HN 0.693 nan 8.150 nan 0.000 0.493 274 W N 2.124 123.419 121.300 -0.008 0.000 2.361 274 W HA 0.514 5.172 4.660 -0.002 0.000 0.314 274 W C -0.916 175.593 176.519 -0.017 0.000 1.041 274 W CA -0.660 56.677 57.345 -0.014 0.000 1.241 274 W CB 1.393 30.841 29.460 -0.020 0.000 1.279 274 W HN 0.646 nan 8.180 nan 0.000 0.436 275 D N 4.960 125.109 120.400 -0.419 0.000 2.970 275 D HA 0.439 5.077 4.640 -0.003 0.000 0.282 275 D C 0.578 176.382 176.300 -0.826 0.000 1.291 275 D CA 1.018 54.725 54.000 -0.488 0.000 0.967 275 D CB -0.217 40.431 40.800 -0.253 0.000 1.017 275 D HN 0.726 nan 8.370 nan 0.000 0.512 276 G N 2.154 109.968 108.800 -1.644 0.000 2.781 276 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.683 276 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.683 276 G C -2.625 171.603 174.900 -1.120 0.000 1.390 276 G CA -0.998 43.197 45.100 -1.508 0.000 0.850 276 G HN 0.246 nan 8.290 nan 0.000 0.557 277 P HA 0.460 nan 4.420 nan 0.000 0.267 277 P C -0.206 177.061 177.300 -0.055 0.000 1.205 277 P CA 0.000 63.127 63.100 0.044 0.000 0.765 277 P CB 0.845 32.581 31.700 0.059 0.000 0.828 278 R N 1.793 122.312 120.500 0.031 0.000 2.564 278 R HA 0.469 4.807 4.340 -0.003 0.000 0.284 278 R C -0.637 175.683 176.300 0.034 0.000 1.031 278 R CA -0.814 55.286 56.100 -0.001 0.000 0.904 278 R CB 1.717 32.003 30.300 -0.023 0.000 1.199 278 R HN 0.338 nan 8.270 nan 0.000 0.443 279 V N 3.468 123.389 119.914 0.011 0.000 2.370 279 V HA 0.521 4.639 4.120 -0.003 0.000 0.283 279 V C -0.412 175.685 176.094 0.005 0.000 1.023 279 V CA -0.735 61.574 62.300 0.016 0.000 0.857 279 V CB 1.436 33.264 31.823 0.009 0.000 0.985 279 V HN 0.611 nan 8.190 nan 0.000 0.443 280 L N 4.468 125.695 121.223 0.006 0.000 2.298 280 L HA 0.567 4.905 4.340 -0.003 0.000 0.284 280 L C 1.116 177.973 176.870 -0.023 0.000 1.013 280 L CA 0.401 55.230 54.840 -0.019 0.000 0.824 280 L CB 1.413 43.448 42.059 -0.040 0.000 1.221 280 L HN 0.558 nan 8.230 nan 0.000 0.418 281 E N 3.977 124.162 120.200 -0.025 0.000 2.107 281 E HA 0.035 4.383 4.350 -0.003 0.000 0.191 281 E C -0.054 176.526 176.600 -0.034 0.000 0.982 281 E CA 0.989 57.376 56.400 -0.023 0.000 0.809 281 E CB 0.178 29.865 29.700 -0.022 0.000 0.756 281 E HN 0.569 nan 8.360 nan 0.000 0.459 282 R N -0.511 119.961 120.500 -0.047 0.000 2.621 282 R HA 0.577 4.915 4.340 -0.003 0.000 0.284 282 R C -0.736 175.516 176.300 -0.081 0.000 0.998 282 R CA -0.495 55.573 56.100 -0.054 0.000 0.895 282 R CB 2.155 32.435 30.300 -0.033 0.000 1.195 282 R HN -0.035 nan 8.270 nan 0.000 0.450 283 A N 3.485 126.244 122.820 -0.101 0.000 2.386 283 A HA 0.413 4.731 4.320 -0.003 0.000 0.248 283 A C -0.103 177.433 177.584 -0.079 0.000 1.082 283 A CA -0.241 51.720 52.037 -0.126 0.000 0.789 283 A CB 0.364 19.273 19.000 -0.152 0.000 1.025 283 A HN 0.591 nan 8.150 nan 0.000 0.490 284 L N 1.331 122.508 121.223 -0.078 0.000 2.400 284 L HA 0.408 4.746 4.340 -0.003 0.000 0.264 284 L C -1.786 175.059 176.870 -0.040 0.000 1.061 284 L CA -2.034 52.776 54.840 -0.050 0.000 0.799 284 L CB 0.695 42.726 42.059 -0.047 0.000 1.240 284 L HN 0.494 nan 8.230 nan 0.000 0.461 285 P HA 0.105 nan 4.420 nan 0.000 0.269 285 P C -2.526 174.764 177.300 -0.017 0.000 1.217 285 P CA -0.752 62.338 63.100 -0.016 0.000 0.783 285 P CB -0.542 31.153 31.700 -0.010 0.000 0.898 286 P HA 0.121 nan 4.420 nan 0.000 0.271 286 P C -0.122 177.178 177.300 0.001 0.000 1.216 286 P CA 0.067 63.164 63.100 -0.004 0.000 0.776 286 P CB 0.388 32.093 31.700 0.009 0.000 0.881 287 L N 3.861 125.084 121.223 0.001 0.000 2.476 287 L HA 0.218 4.556 4.340 -0.003 0.000 0.264 287 L C -1.686 175.195 176.870 0.018 0.000 1.224 287 L CA -1.762 53.082 54.840 0.007 0.000 0.821 287 L CB -0.646 41.417 42.059 0.006 0.000 1.101 287 L HN 0.275 nan 8.230 nan 0.000 0.488 288 P HA 0.169 nan 4.420 nan 0.000 0.269 288 P C -1.326 175.999 177.300 0.041 0.000 1.215 288 P CA -0.223 62.894 63.100 0.029 0.000 0.780 288 P CB 0.531 32.246 31.700 0.025 0.000 0.898 289 R N 0.983 121.516 120.500 0.055 0.000 2.774 289 R HA 0.749 5.088 4.340 -0.003 0.000 0.272 289 R C -2.858 173.496 176.300 0.090 0.000 1.000 289 R CA -2.104 54.043 56.100 0.079 0.000 0.906 289 R CB -0.393 29.965 30.300 0.096 0.000 1.227 289 R HN 0.132 nan 8.270 nan 0.000 0.468 290 P HA 0.158 nan 4.420 nan 0.000 0.269 290 P C -2.339 175.016 177.300 0.092 0.000 1.209 290 P CA -0.780 62.385 63.100 0.107 0.000 0.776 290 P CB 0.081 31.869 31.700 0.145 0.000 0.876 291 P HA 0.023 nan 4.420 nan 0.000 0.269 291 P C -0.558 176.661 177.300 -0.136 0.000 1.215 291 P CA 0.015 63.098 63.100 -0.027 0.000 0.780 291 P CB 0.269 31.949 31.700 -0.034 0.000 0.898 292 T N 3.810 118.218 114.554 -0.243 0.000 2.916 292 T HA 0.233 4.582 4.350 -0.003 0.000 0.303 292 T C -1.814 172.551 174.700 -0.559 0.000 1.025 292 T CA -0.464 61.265 62.100 -0.618 0.000 1.142 292 T CB -0.745 67.865 68.868 -0.431 0.000 0.947 292 T HN 0.388 nan 8.240 nan 0.000 0.544 293 P HA 0.210 nan 4.420 nan 0.000 0.270 293 P C 0.346 177.485 177.300 -0.268 0.000 1.223 293 P CA -0.466 62.375 63.100 -0.432 0.000 0.785 293 P CB 0.596 32.038 31.700 -0.429 0.000 0.923 294 K N 0.000 120.328 120.400 -0.120 0.000 2.780 294 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 294 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 294 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543