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 3ox6_1_F DATA FIRST_RESID 15 DATA SEQUENCE MDRSLRPEEI EELREAFREF DKXXXXXINC RDLGNCMRTM GYMPTEMELI DATA SEQUENCE ELSQQINMNL GGHVDFDDFV ELMGPKLLAE TADMIGVKEL RDAFREFDTN DATA SEQUENCE GDGEISTSEL REAMRALLGH QVGHRDIEEI IRDVDLNGDG RVDFEEFVRM DATA SEQUENCE MSR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.283 176.300 -0.028 0.000 1.140 15 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 15 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 16 D N 1.586 121.973 120.400 -0.022 0.000 2.310 16 D HA -0.028 4.610 4.640 -0.002 0.000 0.212 16 D C 0.346 176.650 176.300 0.007 0.000 0.965 16 D CA 1.280 55.276 54.000 -0.007 0.000 0.879 16 D CB 0.194 40.991 40.800 -0.004 0.000 0.921 16 D HN 0.569 nan 8.370 nan 0.000 0.510 17 R N -2.059 118.444 120.500 0.004 0.000 2.728 17 R HA 0.453 4.792 4.340 -0.002 0.000 0.274 17 R C -0.988 175.316 176.300 0.007 0.000 1.030 17 R CA -0.772 55.339 56.100 0.018 0.000 0.876 17 R CB 0.673 30.992 30.300 0.033 0.000 1.259 17 R HN -0.325 nan 8.270 nan 0.000 0.468 18 S N 0.995 116.704 115.700 0.015 0.000 2.560 18 S HA 0.185 4.653 4.470 -0.002 0.000 0.284 18 S C 0.244 174.849 174.600 0.009 0.000 1.327 18 S CA -0.503 57.701 58.200 0.006 0.000 1.055 18 S CB 0.171 63.380 63.200 0.015 0.000 0.868 18 S HN 0.296 nan 8.310 nan 0.000 0.506 19 L N 3.562 124.785 121.223 -0.000 0.000 2.367 19 L HA 0.291 4.630 4.340 -0.002 0.000 0.275 19 L C 0.994 177.879 176.870 0.025 0.000 1.129 19 L CA -0.127 54.719 54.840 0.011 0.000 0.839 19 L CB 0.323 42.382 42.059 -0.000 0.000 1.133 19 L HN 0.533 nan 8.230 nan 0.000 0.453 20 R N 3.561 124.083 120.500 0.036 0.000 2.577 20 R HA 0.187 4.525 4.340 -0.002 0.000 0.269 20 R C -1.509 174.821 176.300 0.050 0.000 1.084 20 R CA -1.424 54.699 56.100 0.038 0.000 1.163 20 R CB 0.277 30.602 30.300 0.040 0.000 1.100 20 R HN 0.344 nan 8.270 nan 0.000 0.547 21 P HA -0.151 nan 4.420 nan 0.000 0.215 21 P C 0.362 177.700 177.300 0.063 0.000 1.157 21 P CA 1.261 64.393 63.100 0.053 0.000 0.868 21 P CB 0.241 31.965 31.700 0.039 0.000 0.788 22 E N 0.129 120.364 120.200 0.059 0.000 2.114 22 E HA -0.231 4.118 4.350 -0.002 0.000 0.199 22 E C 1.890 178.540 176.600 0.082 0.000 1.008 22 E CA 1.524 57.964 56.400 0.067 0.000 0.810 22 E CB -0.845 28.897 29.700 0.069 0.000 0.739 22 E HN 0.473 nan 8.360 nan 0.000 0.456 23 E N -0.173 120.076 120.200 0.082 0.000 2.152 23 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 23 E C 1.994 178.664 176.600 0.116 0.000 0.983 23 E CA 0.633 57.087 56.400 0.089 0.000 0.818 23 E CB -0.069 29.673 29.700 0.070 0.000 0.758 23 E HN 0.293 nan 8.360 nan 0.000 0.467 24 I N 1.166 121.810 120.570 0.124 0.000 2.546 24 I HA -0.187 3.982 4.170 -0.002 0.000 0.255 24 I C 2.359 178.599 176.117 0.204 0.000 1.163 24 I CA 0.660 62.079 61.300 0.200 0.000 1.457 24 I CB -0.009 38.104 38.000 0.188 0.000 1.092 24 I HN 0.034 nan 8.210 nan 0.000 0.434 25 E N 1.218 121.493 120.200 0.124 0.000 2.031 25 E HA -0.241 4.107 4.350 -0.002 0.000 0.193 25 E C 2.014 178.679 176.600 0.107 0.000 0.994 25 E CA 1.708 58.160 56.400 0.087 0.000 0.800 25 E CB -0.171 29.568 29.700 0.065 0.000 0.752 25 E HN 0.664 nan 8.360 nan 0.000 0.447 26 E N 0.524 120.801 120.200 0.127 0.000 2.208 26 E HA -0.102 4.246 4.350 -0.002 0.000 0.193 26 E C 2.388 179.113 176.600 0.208 0.000 0.988 26 E CA 0.503 56.987 56.400 0.141 0.000 0.828 26 E CB -0.408 29.368 29.700 0.126 0.000 0.763 26 E HN 0.187 nan 8.360 nan 0.000 0.478 27 L N 0.720 122.105 121.223 0.270 0.000 2.083 27 L HA -0.101 4.237 4.340 -0.002 0.000 0.209 27 L C 2.821 179.976 176.870 0.474 0.000 1.083 27 L CA 1.133 56.245 54.840 0.454 0.000 0.752 27 L CB -0.371 41.954 42.059 0.443 0.000 0.899 27 L HN 0.092 nan 8.230 nan 0.000 0.433 28 R N 0.086 120.752 120.500 0.276 0.000 2.081 28 R HA -0.166 4.172 4.340 -0.002 0.000 0.235 28 R C 2.165 178.491 176.300 0.042 0.000 1.131 28 R CA 1.449 57.544 56.100 -0.009 0.000 0.960 28 R CB -0.257 29.921 30.300 -0.203 0.000 0.856 28 R HN 0.495 nan 8.270 nan 0.000 0.436 29 E N 0.355 120.600 120.200 0.074 0.000 2.051 29 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 29 E C 2.040 178.681 176.600 0.069 0.000 0.991 29 E CA 1.221 57.656 56.400 0.059 0.000 0.799 29 E CB -0.122 29.622 29.700 0.073 0.000 0.748 29 E HN 0.333 nan 8.360 nan 0.000 0.449 30 A N 0.986 123.891 122.820 0.141 0.000 1.933 30 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 30 A C 1.981 179.516 177.584 -0.082 0.000 1.175 30 A CA 1.021 53.166 52.037 0.180 0.000 0.628 30 A CB -0.773 18.495 19.000 0.448 0.000 0.814 30 A HN 0.345 nan 8.150 nan 0.000 0.444 31 F N 0.458 120.063 119.950 -0.574 0.000 2.134 31 F HA -0.202 4.324 4.527 -0.003 0.000 0.299 31 F C 2.514 178.158 175.800 -0.260 0.000 1.097 31 F CA 1.844 59.316 58.000 -0.881 0.000 1.264 31 F CB -0.093 38.507 39.000 -0.667 0.000 1.001 31 F HN 0.109 nan 8.300 nan 0.000 0.479 32 R N 0.199 120.560 120.500 -0.232 0.000 2.080 32 R HA -0.231 4.107 4.340 -0.002 0.000 0.236 32 R C 2.311 178.503 176.300 -0.180 0.000 1.137 32 R CA 1.948 57.911 56.100 -0.228 0.000 0.943 32 R CB -0.766 29.475 30.300 -0.099 0.000 0.846 32 R HN 0.447 nan 8.270 nan 0.000 0.431 33 E N 0.273 120.423 120.200 -0.082 0.000 2.038 33 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 33 E C 1.819 178.401 176.600 -0.030 0.000 1.000 33 E CA 1.416 57.798 56.400 -0.030 0.000 0.803 33 E CB -0.193 29.529 29.700 0.036 0.000 0.750 33 E HN 0.255 nan 8.360 nan 0.000 0.448 34 F N 1.916 121.760 119.950 -0.176 0.000 2.065 34 F HA -0.267 4.258 4.527 -0.003 0.000 0.298 34 F C 2.084 177.744 175.800 -0.233 0.000 1.112 34 F CA 2.276 60.185 58.000 -0.150 0.000 1.212 34 F CB -0.315 38.593 39.000 -0.154 0.000 0.975 34 F HN 0.065 nan 8.300 nan 0.000 0.476 35 D N 0.754 120.999 120.400 -0.259 0.000 2.269 35 D HA 0.002 4.640 4.640 -0.002 0.000 0.208 35 D C 1.155 177.297 176.300 -0.264 0.000 0.963 35 D CA 1.118 54.902 54.000 -0.359 0.000 0.864 35 D CB -0.269 40.170 40.800 -0.601 0.000 0.936 35 D HN 0.374 nan 8.370 nan 0.000 0.505 43 N N 4.568 123.258 118.700 -0.017 0.000 2.477 43 N HA 0.348 5.086 4.740 -0.002 0.000 0.284 43 N C 0.354 175.885 175.510 0.034 0.000 1.182 43 N CA -0.921 52.134 53.050 0.008 0.000 0.949 43 N CB 1.525 40.011 38.487 -0.001 0.000 1.204 43 N HN 0.597 nan 8.380 nan 0.000 0.526 44 C N -0.222 119.100 119.300 0.036 0.000 2.413 44 C HA -0.135 4.323 4.460 -0.002 0.000 0.277 44 C C 3.330 178.349 174.990 0.049 0.000 1.265 44 C CA 1.569 60.615 59.018 0.047 0.000 1.752 44 C CB -1.669 26.093 27.740 0.037 0.000 1.998 44 C HN 0.943 nan 8.230 nan 0.000 0.489 45 R N 1.088 121.609 120.500 0.035 0.000 2.097 45 R HA -0.217 4.122 4.340 -0.002 0.000 0.236 45 R C 1.617 177.944 176.300 0.044 0.000 1.135 45 R CA 2.656 58.776 56.100 0.033 0.000 0.934 45 R CB -1.510 28.802 30.300 0.020 0.000 0.846 45 R HN 0.653 nan 8.270 nan 0.000 0.431 46 D N -0.512 119.913 120.400 0.043 0.000 2.240 46 D HA 0.022 4.661 4.640 -0.002 0.000 0.206 46 D C 1.849 178.212 176.300 0.106 0.000 0.963 46 D CA 0.660 54.694 54.000 0.056 0.000 0.863 46 D CB -0.090 40.723 40.800 0.022 0.000 0.973 46 D HN 0.231 nan 8.370 nan 0.000 0.501 47 L N 1.146 122.443 121.223 0.123 0.000 2.013 47 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 47 L C 2.168 179.146 176.870 0.180 0.000 1.073 47 L CA 2.170 57.128 54.840 0.197 0.000 0.753 47 L CB -1.059 41.108 42.059 0.180 0.000 0.890 47 L HN 0.130 nan 8.230 nan 0.000 0.432 48 G N -0.946 107.932 108.800 0.130 0.000 2.446 48 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.217 48 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.217 48 G C 1.468 176.442 174.900 0.122 0.000 1.168 48 G CA 0.937 46.108 45.100 0.118 0.000 0.771 48 G HN 0.478 nan 8.290 nan 0.000 0.551 49 N N 0.075 118.839 118.700 0.107 0.000 2.120 49 N HA -0.139 4.599 4.740 -0.002 0.000 0.188 49 N C 2.290 177.880 175.510 0.133 0.000 1.024 49 N CA 1.413 54.523 53.050 0.100 0.000 0.852 49 N CB -0.830 37.701 38.487 0.073 0.000 1.003 49 N HN 0.445 nan 8.380 nan 0.000 0.424 50 C N 1.104 120.509 119.300 0.173 0.000 2.425 50 C HA 0.004 4.462 4.460 -0.002 0.000 0.277 50 C C 2.572 177.714 174.990 0.254 0.000 1.280 50 C CA 0.516 59.675 59.018 0.235 0.000 1.744 50 C CB -1.044 26.900 27.740 0.339 0.000 1.989 50 C HN 0.360 nan 8.230 nan 0.000 0.491 51 M N 0.151 119.891 119.600 0.233 0.000 2.175 51 M HA -0.072 4.406 4.480 -0.002 0.000 0.264 51 M C 2.601 179.033 176.300 0.220 0.000 1.063 51 M CA 1.734 57.168 55.300 0.224 0.000 1.119 51 M CB -0.467 32.278 32.600 0.242 0.000 1.377 51 M HN 0.389 nan 8.290 nan 0.000 0.415 52 R N -0.542 120.062 120.500 0.175 0.000 2.115 52 R HA -0.060 4.279 4.340 -0.002 0.000 0.230 52 R C 2.142 178.519 176.300 0.128 0.000 1.111 52 R CA 1.479 57.659 56.100 0.134 0.000 0.976 52 R CB -0.588 29.767 30.300 0.091 0.000 0.870 52 R HN 0.315 nan 8.270 nan 0.000 0.445 53 T N 1.804 116.439 114.554 0.136 0.000 2.737 53 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 53 T C 1.574 176.357 174.700 0.137 0.000 1.040 53 T CA 1.821 63.998 62.100 0.127 0.000 1.142 53 T CB -0.115 68.833 68.868 0.134 0.000 0.861 53 T HN 0.371 nan 8.240 nan 0.000 0.456 54 M N -0.168 119.531 119.600 0.166 0.000 2.494 54 M HA 0.502 4.980 4.480 -0.002 0.000 0.232 54 M C 1.312 177.703 176.300 0.151 0.000 1.137 54 M CA 0.334 55.729 55.300 0.159 0.000 1.012 54 M CB 0.176 32.879 32.600 0.171 0.000 1.567 54 M HN 0.141 nan 8.290 nan 0.000 0.486 55 G N 0.895 109.786 108.800 0.151 0.000 2.142 55 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.225 55 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.225 55 G C -0.604 174.402 174.900 0.176 0.000 1.015 55 G CA -0.274 44.907 45.100 0.136 0.000 0.716 55 G HN 0.671 nan 8.290 nan 0.000 0.508 56 Y N 0.194 120.520 120.300 0.043 0.000 2.352 56 Y HA 0.723 5.271 4.550 -0.003 0.000 0.339 56 Y C 0.449 176.365 175.900 0.027 0.000 0.992 56 Y CA -1.301 56.816 58.100 0.029 0.000 1.100 56 Y CB 1.162 39.634 38.460 0.021 0.000 1.192 56 Y HN 0.096 nan 8.280 nan 0.000 0.458 57 M N 9.547 128.835 119.600 -0.520 0.000 2.206 57 M HA 0.290 4.768 4.480 -0.002 0.000 0.353 57 M C -2.446 173.506 176.300 -0.581 0.000 1.242 57 M CA -1.758 53.311 55.300 -0.385 0.000 1.179 57 M CB 0.580 33.029 32.600 -0.251 0.000 1.374 57 M HN 0.418 nan 8.290 nan 0.000 0.427 58 P HA 0.298 nan 4.420 nan 0.000 0.282 58 P C -0.476 176.793 177.300 -0.052 0.000 1.259 58 P CA -0.355 62.682 63.100 -0.105 0.000 0.826 58 P CB 0.845 32.638 31.700 0.154 0.000 1.064 59 T N -2.305 112.245 114.554 -0.006 0.000 2.874 59 T HA 0.152 4.501 4.350 -0.002 0.000 0.281 59 T C 1.225 175.938 174.700 0.021 0.000 0.994 59 T CA -0.198 61.901 62.100 -0.002 0.000 1.015 59 T CB 0.968 69.838 68.868 0.004 0.000 1.028 59 T HN 0.376 nan 8.240 nan 0.000 0.523 60 E N 0.628 120.837 120.200 0.015 0.000 2.077 60 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 60 E C 1.937 178.553 176.600 0.026 0.000 0.989 60 E CA 1.500 57.913 56.400 0.021 0.000 0.800 60 E CB -0.503 29.205 29.700 0.014 0.000 0.746 60 E HN 0.699 nan 8.360 nan 0.000 0.452 61 M N 0.727 120.340 119.600 0.022 0.000 2.202 61 M HA -0.126 4.352 4.480 -0.002 0.000 0.262 61 M C 1.787 178.106 176.300 0.031 0.000 1.063 61 M CA 1.752 57.065 55.300 0.023 0.000 1.097 61 M CB -0.192 32.419 32.600 0.017 0.000 1.382 61 M HN 0.201 nan 8.290 nan 0.000 0.413 62 E N -0.749 119.477 120.200 0.043 0.000 2.072 62 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 62 E C 1.770 178.404 176.600 0.058 0.000 0.985 62 E CA 1.068 57.503 56.400 0.058 0.000 0.801 62 E CB -0.115 29.645 29.700 0.100 0.000 0.750 62 E HN 0.321 nan 8.360 nan 0.000 0.452 63 L N 0.664 121.923 121.223 0.061 0.000 2.046 63 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 63 L C 2.114 179.015 176.870 0.051 0.000 1.077 63 L CA 1.434 56.313 54.840 0.064 0.000 0.747 63 L CB -0.612 41.484 42.059 0.061 0.000 0.896 63 L HN 0.199 nan 8.230 nan 0.000 0.432 64 I N -0.787 119.806 120.570 0.039 0.000 2.179 64 I HA -0.300 3.868 4.170 -0.002 0.000 0.242 64 I C 2.337 178.472 176.117 0.030 0.000 1.088 64 I CA 1.199 62.518 61.300 0.031 0.000 1.357 64 I CB -0.239 37.775 38.000 0.023 0.000 1.051 64 I HN 0.306 nan 8.210 nan 0.000 0.409 65 E N 0.700 120.916 120.200 0.028 0.000 2.072 65 E HA -0.185 4.163 4.350 -0.002 0.000 0.191 65 E C 2.330 178.945 176.600 0.023 0.000 0.985 65 E CA 1.122 57.535 56.400 0.021 0.000 0.801 65 E CB -0.109 29.601 29.700 0.015 0.000 0.750 65 E HN 0.433 nan 8.360 nan 0.000 0.452 66 L N 0.994 122.235 121.223 0.030 0.000 2.046 66 L HA -0.174 4.164 4.340 -0.002 0.000 0.208 66 L C 2.616 179.524 176.870 0.062 0.000 1.077 66 L CA 1.332 56.192 54.840 0.034 0.000 0.747 66 L CB -0.505 41.574 42.059 0.033 0.000 0.896 66 L HN 0.207 nan 8.230 nan 0.000 0.432 67 S N -1.179 114.563 115.700 0.069 0.000 2.423 67 S HA -0.167 4.302 4.470 -0.002 0.000 0.231 67 S C 1.838 176.471 174.600 0.056 0.000 1.014 67 S CA 0.648 58.895 58.200 0.078 0.000 0.965 67 S CB -0.239 63.001 63.200 0.067 0.000 0.785 67 S HN 0.421 nan 8.310 nan 0.000 0.495 68 Q N 1.033 120.856 119.800 0.040 0.000 2.187 68 Q HA 0.067 4.406 4.340 -0.002 0.000 0.199 68 Q C 2.190 178.205 176.000 0.025 0.000 0.957 68 Q CA 0.950 56.769 55.803 0.027 0.000 0.857 68 Q CB -0.371 28.379 28.738 0.019 0.000 0.929 68 Q HN 0.732 nan 8.270 nan 0.000 0.453 69 Q N 0.162 119.979 119.800 0.028 0.000 2.172 69 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 69 Q C 1.917 177.941 176.000 0.040 0.000 0.964 69 Q CA 0.594 56.411 55.803 0.024 0.000 0.855 69 Q CB 0.192 28.938 28.738 0.013 0.000 0.918 69 Q HN 0.313 nan 8.270 nan 0.000 0.444 70 I N 0.089 120.699 120.570 0.067 0.000 2.206 70 I HA -0.232 3.937 4.170 -0.002 0.000 0.239 70 I C 1.551 177.711 176.117 0.072 0.000 1.078 70 I CA 1.286 62.650 61.300 0.108 0.000 1.367 70 I CB -0.146 37.975 38.000 0.202 0.000 1.078 70 I HN 0.219 nan 8.210 nan 0.000 0.413 71 N N 0.161 118.892 118.700 0.053 0.000 2.250 71 N HA -0.127 4.612 4.740 -0.002 0.000 0.181 71 N C 1.751 177.256 175.510 -0.009 0.000 1.017 71 N CA 0.944 54.003 53.050 0.015 0.000 0.866 71 N CB -0.017 38.478 38.487 0.014 0.000 0.985 71 N HN 0.225 nan 8.380 nan 0.000 0.429 72 M N 0.513 120.114 119.600 0.002 0.000 2.429 72 M HA 0.153 4.631 4.480 -0.002 0.000 0.265 72 M C 0.988 177.284 176.300 -0.006 0.000 1.120 72 M CA 1.210 56.508 55.300 -0.005 0.000 1.173 72 M CB 0.317 32.919 32.600 0.003 0.000 1.343 72 M HN -0.069 nan 8.290 nan 0.000 0.464 73 N N -0.225 118.476 118.700 0.002 0.000 2.376 73 N HA 0.081 4.819 4.740 -0.002 0.000 0.177 73 N C 0.578 176.091 175.510 0.004 0.000 1.024 73 N CA 1.042 54.095 53.050 0.005 0.000 0.893 73 N CB 0.269 38.762 38.487 0.010 0.000 0.980 73 N HN 0.300 nan 8.380 nan 0.000 0.439 74 L N -1.428 119.793 121.223 -0.002 0.000 3.298 74 L HA 0.374 4.712 4.340 -0.002 0.000 0.296 74 L C 1.369 178.165 176.870 -0.123 0.000 1.237 74 L CA 0.139 54.975 54.840 -0.006 0.000 1.038 74 L CB 0.537 42.629 42.059 0.055 0.000 1.423 74 L HN 0.125 nan 8.230 nan 0.000 0.605 75 G N 0.433 109.146 108.800 -0.146 0.000 2.451 75 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.253 75 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.253 75 G C 1.135 175.916 174.900 -0.199 0.000 1.033 75 G CA 0.454 45.405 45.100 -0.248 0.000 0.633 75 G HN 1.113 nan 8.290 nan 0.000 0.537 76 G N -1.812 106.914 108.800 -0.123 0.000 2.200 76 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.145 76 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.145 76 G C -0.092 174.916 174.900 0.181 0.000 1.021 76 G CA 0.557 45.680 45.100 0.039 0.000 0.720 76 G HN 1.180 nan 8.290 nan 0.000 0.494 77 H N 0.677 119.833 119.070 0.144 0.000 2.680 77 H HA 0.425 4.979 4.556 -0.002 0.000 0.224 77 H C -0.034 175.407 175.328 0.188 0.000 1.866 77 H CA -0.527 55.610 56.048 0.148 0.000 1.302 77 H CB 0.687 30.509 29.762 0.100 0.000 1.709 77 H HN 0.112 nan 8.280 nan 0.000 0.537 78 V N 3.357 123.510 119.914 0.397 0.000 2.334 78 V HA 0.026 4.144 4.120 -0.002 0.000 0.267 78 V C 0.105 176.468 176.094 0.447 0.000 1.040 78 V CA -0.818 61.713 62.300 0.385 0.000 0.866 78 V CB 0.269 32.365 31.823 0.454 0.000 1.019 78 V HN 0.674 nan 8.190 nan 0.000 0.468 79 D N 2.784 123.340 120.400 0.259 0.000 2.423 79 D HA 0.147 4.785 4.640 -0.002 0.000 0.255 79 D C 0.959 177.191 176.300 -0.114 0.000 1.174 79 D CA -0.741 53.368 54.000 0.181 0.000 1.008 79 D CB 0.697 41.569 40.800 0.119 0.000 1.101 79 D HN 0.206 nan 8.370 nan 0.000 0.516 80 F N 0.216 119.835 119.950 -0.553 0.000 2.161 80 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 80 F C 1.566 177.153 175.800 -0.354 0.000 1.089 80 F CA 1.568 59.059 58.000 -0.848 0.000 1.282 80 F CB -0.291 38.305 39.000 -0.672 0.000 1.010 80 F HN 0.331 nan 8.300 nan 0.000 0.485 81 D N 0.048 120.250 120.400 -0.330 0.000 2.178 81 D HA -0.164 4.474 4.640 -0.002 0.000 0.201 81 D C 1.726 177.863 176.300 -0.272 0.000 0.980 81 D CA 1.422 55.225 54.000 -0.328 0.000 0.842 81 D CB -0.140 40.570 40.800 -0.151 0.000 0.948 81 D HN 0.414 nan 8.370 nan 0.000 0.472 82 D N 0.160 120.457 120.400 -0.171 0.000 2.085 82 D HA -0.125 4.513 4.640 -0.002 0.000 0.199 82 D C 1.949 178.157 176.300 -0.153 0.000 0.981 82 D CA 0.293 54.226 54.000 -0.111 0.000 0.834 82 D CB -0.708 40.089 40.800 -0.005 0.000 0.992 82 D HN 0.158 nan 8.370 nan 0.000 0.457 83 F N 2.260 122.031 119.950 -0.298 0.000 2.085 83 F HA -0.295 4.231 4.527 -0.001 0.000 0.299 83 F C 2.307 177.907 175.800 -0.333 0.000 1.096 83 F CA 1.323 59.135 58.000 -0.313 0.000 1.227 83 F CB -0.292 38.549 39.000 -0.264 0.000 0.983 83 F HN -0.234 nan 8.300 nan 0.000 0.482 84 V N 0.452 120.151 119.914 -0.359 0.000 2.332 84 V HA -0.280 3.838 4.120 -0.002 0.000 0.248 84 V C 2.304 178.197 176.094 -0.335 0.000 1.055 84 V CA 2.253 64.299 62.300 -0.424 0.000 1.038 84 V CB -0.646 30.773 31.823 -0.673 0.000 0.651 84 V HN 0.353 nan 8.190 nan 0.000 0.450 85 E N -0.212 119.814 120.200 -0.290 0.000 2.208 85 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 85 E C 2.171 178.636 176.600 -0.225 0.000 0.988 85 E CA 0.865 57.135 56.400 -0.217 0.000 0.828 85 E CB -0.068 29.534 29.700 -0.163 0.000 0.763 85 E HN 0.530 nan 8.360 nan 0.000 0.478 86 L N -0.241 120.810 121.223 -0.286 0.000 2.162 86 L HA -0.043 4.295 4.340 -0.002 0.000 0.205 86 L C 2.287 178.921 176.870 -0.393 0.000 1.086 86 L CA 0.675 55.330 54.840 -0.308 0.000 0.778 86 L CB -0.133 41.733 42.059 -0.321 0.000 0.928 86 L HN 0.113 nan 8.230 nan 0.000 0.446 87 M N -1.054 118.224 119.600 -0.536 0.000 2.615 87 M HA 0.168 4.646 4.480 -0.002 0.000 0.262 87 M C 2.299 178.386 176.300 -0.355 0.000 1.198 87 M CA 0.861 55.837 55.300 -0.540 0.000 1.165 87 M CB -1.549 30.543 32.600 -0.847 0.000 1.310 87 M HN 0.155 nan 8.290 nan 0.000 0.494 88 G N 2.580 111.208 108.800 -0.286 0.000 2.599 88 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.219 88 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.219 88 G C -1.024 173.773 174.900 -0.173 0.000 1.193 88 G CA 0.979 45.967 45.100 -0.187 0.000 0.778 88 G HN 0.319 nan 8.290 nan 0.000 0.589 89 P HA 0.028 nan 4.420 nan 0.000 0.218 89 P C 1.671 178.847 177.300 -0.207 0.000 1.149 89 P CA 1.335 64.340 63.100 -0.159 0.000 0.817 89 P CB 0.022 31.633 31.700 -0.148 0.000 0.785 90 K N -0.761 119.433 120.400 -0.343 0.000 2.062 90 K HA -0.042 4.277 4.320 -0.002 0.000 0.205 90 K C 2.010 178.321 176.600 -0.481 0.000 1.051 90 K CA 0.733 56.637 56.287 -0.638 0.000 0.941 90 K CB -0.854 31.066 32.500 -0.966 0.000 0.719 90 K HN 0.059 nan 8.250 nan 0.000 0.440 91 L N 0.907 121.967 121.223 -0.273 0.000 2.012 91 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 91 L C 1.788 178.643 176.870 -0.025 0.000 1.073 91 L CA 1.462 56.248 54.840 -0.091 0.000 0.748 91 L CB -0.091 41.942 42.059 -0.044 0.000 0.891 91 L HN 0.187 nan 8.230 nan 0.000 0.431 92 L N -0.492 120.702 121.223 -0.048 0.000 2.376 92 L HA -0.034 4.305 4.340 -0.002 0.000 0.219 92 L C 2.135 179.009 176.870 0.007 0.000 1.133 92 L CA 0.530 55.364 54.840 -0.010 0.000 0.816 92 L CB -0.507 41.539 42.059 -0.022 0.000 0.933 92 L HN 0.280 nan 8.230 nan 0.000 0.449 93 A N -0.527 122.297 122.820 0.006 0.000 2.327 93 A HA 0.084 4.402 4.320 -0.002 0.000 0.228 93 A C 0.497 178.171 177.584 0.151 0.000 1.275 93 A CA -0.193 51.885 52.037 0.068 0.000 0.875 93 A CB -0.461 18.589 19.000 0.084 0.000 0.925 93 A HN 0.286 nan 8.150 nan 0.000 0.493 94 E N 1.422 121.705 120.200 0.139 0.000 2.316 94 E HA 0.291 4.640 4.350 -0.002 0.000 0.275 94 E C 0.421 177.056 176.600 0.058 0.000 1.029 94 E CA 0.100 56.589 56.400 0.148 0.000 0.871 94 E CB 0.779 30.567 29.700 0.146 0.000 1.022 94 E HN 0.519 nan 8.360 nan 0.000 0.418 95 T N -0.543 114.027 114.554 0.027 0.000 2.936 95 T HA 0.459 4.807 4.350 -0.002 0.000 0.282 95 T C 1.270 175.952 174.700 -0.030 0.000 1.003 95 T CA -0.345 61.743 62.100 -0.020 0.000 1.005 95 T CB 1.619 70.467 68.868 -0.032 0.000 1.097 95 T HN 0.410 nan 8.240 nan 0.000 0.532 96 A N 1.419 124.200 122.820 -0.065 0.000 1.940 96 A HA -0.218 4.100 4.320 -0.002 0.000 0.221 96 A C 1.937 179.504 177.584 -0.029 0.000 1.190 96 A CA 2.274 54.272 52.037 -0.065 0.000 0.647 96 A CB -1.211 17.719 19.000 -0.116 0.000 0.821 96 A HN 0.984 nan 8.150 nan 0.000 0.457 97 D N -0.532 119.848 120.400 -0.034 0.000 2.269 97 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 97 D C 1.774 178.065 176.300 -0.016 0.000 0.963 97 D CA 1.282 55.268 54.000 -0.024 0.000 0.864 97 D CB -0.580 40.200 40.800 -0.033 0.000 0.936 97 D HN 0.589 nan 8.370 nan 0.000 0.505 98 M N -0.029 119.562 119.600 -0.016 0.000 2.236 98 M HA 0.124 4.603 4.480 -0.002 0.000 0.266 98 M C 2.135 178.450 176.300 0.024 0.000 1.070 98 M CA 0.806 56.101 55.300 -0.007 0.000 1.137 98 M CB -0.015 32.579 32.600 -0.010 0.000 1.378 98 M HN -0.111 nan 8.290 nan 0.000 0.426 99 I N 0.467 121.057 120.570 0.035 0.000 3.111 99 I HA 0.041 4.209 4.170 -0.002 0.000 0.272 99 I C 0.974 177.131 176.117 0.067 0.000 1.268 99 I CA 0.155 61.491 61.300 0.060 0.000 1.467 99 I CB -0.947 37.092 38.000 0.065 0.000 1.087 99 I HN 0.443 nan 8.210 nan 0.000 0.467 100 G N 0.458 109.291 108.800 0.055 0.000 2.757 100 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.686 100 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.686 100 G C 0.373 175.326 174.900 0.088 0.000 1.452 100 G CA -0.349 44.787 45.100 0.060 0.000 0.922 100 G HN -0.069 nan 8.290 nan 0.000 0.588 101 V N 2.688 122.653 119.914 0.085 0.000 2.237 101 V HA -0.139 3.979 4.120 -0.002 0.000 0.245 101 V C 3.483 179.636 176.094 0.098 0.000 1.046 101 V CA 4.275 66.644 62.300 0.116 0.000 1.007 101 V CB -1.431 30.438 31.823 0.078 0.000 0.638 101 V HN 1.519 nan 8.190 nan 0.000 0.445 102 K N -0.321 120.112 120.400 0.055 0.000 2.103 102 K HA -0.250 4.068 4.320 -0.002 0.000 0.207 102 K C 2.107 178.749 176.600 0.071 0.000 1.048 102 K CA 1.876 58.186 56.287 0.039 0.000 0.930 102 K CB -0.691 31.825 32.500 0.026 0.000 0.716 102 K HN 0.565 nan 8.250 nan 0.000 0.444 103 E N 0.066 120.319 120.200 0.090 0.000 2.107 103 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 103 E C 1.987 178.687 176.600 0.167 0.000 0.982 103 E CA 0.805 57.273 56.400 0.112 0.000 0.809 103 E CB -0.075 29.685 29.700 0.099 0.000 0.756 103 E HN 0.309 nan 8.360 nan 0.000 0.459 104 L N 1.190 122.532 121.223 0.198 0.000 2.197 104 L HA -0.247 4.091 4.340 -0.002 0.000 0.215 104 L C 2.889 180.011 176.870 0.420 0.000 1.095 104 L CA 2.236 57.263 54.840 0.311 0.000 0.764 104 L CB -1.386 40.879 42.059 0.344 0.000 0.897 104 L HN 0.141 nan 8.230 nan 0.000 0.436 105 R N -0.125 120.533 120.500 0.263 0.000 2.096 105 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 105 R C 1.835 178.276 176.300 0.235 0.000 1.127 105 R CA 1.849 58.063 56.100 0.191 0.000 0.968 105 R CB -2.135 28.186 30.300 0.034 0.000 0.861 105 R HN 0.607 nan 8.270 nan 0.000 0.440 106 D N -1.050 119.468 120.400 0.196 0.000 2.349 106 D HA 0.577 5.216 4.640 -0.002 0.000 0.214 106 D C 1.804 178.225 176.300 0.202 0.000 1.063 106 D CA 0.747 54.846 54.000 0.164 0.000 0.847 106 D CB 0.161 41.031 40.800 0.117 0.000 0.933 106 D HN 0.702 nan 8.370 nan 0.000 0.513 107 A N -0.659 122.330 122.820 0.281 0.000 1.973 107 A HA 0.314 4.633 4.320 -0.002 0.000 0.210 107 A C 1.814 179.610 177.584 0.353 0.000 1.200 107 A CA 0.605 52.852 52.037 0.350 0.000 0.707 107 A CB -0.301 18.928 19.000 0.381 0.000 0.862 107 A HN 0.390 nan 8.150 nan 0.000 0.461 108 F N 1.672 121.630 119.950 0.013 0.000 2.026 108 F HA -0.207 4.318 4.527 -0.003 0.000 0.296 108 F C 2.883 178.587 175.800 -0.159 0.000 1.133 108 F CA 2.708 60.395 58.000 -0.522 0.000 1.188 108 F CB -0.813 37.992 39.000 -0.324 0.000 0.968 108 F HN 0.284 nan 8.300 nan 0.000 0.476 109 R N 0.733 121.229 120.500 -0.007 0.000 2.113 109 R HA -0.228 4.111 4.340 -0.002 0.000 0.244 109 R C 2.074 178.349 176.300 -0.041 0.000 1.142 109 R CA 2.087 58.146 56.100 -0.068 0.000 0.953 109 R CB -1.953 28.366 30.300 0.031 0.000 0.860 109 R HN 0.643 nan 8.270 nan 0.000 0.438 110 E N -0.851 119.387 120.200 0.063 0.000 2.171 110 E HA -0.171 4.178 4.350 -0.002 0.000 0.197 110 E C 1.897 178.531 176.600 0.056 0.000 0.997 110 E CA 1.510 57.956 56.400 0.077 0.000 0.810 110 E CB -0.278 29.506 29.700 0.139 0.000 0.738 110 E HN 0.733 nan 8.360 nan 0.000 0.467 111 F N 0.975 120.840 119.950 -0.142 0.000 2.206 111 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 111 F C 1.410 177.044 175.800 -0.277 0.000 1.090 111 F CA 0.189 58.079 58.000 -0.182 0.000 1.323 111 F CB 0.280 39.148 39.000 -0.220 0.000 1.028 111 F HN -0.162 nan 8.300 nan 0.000 0.492 112 D N 0.675 120.935 120.400 -0.232 0.000 2.455 112 D HA 0.103 4.741 4.640 -0.002 0.000 0.234 112 D C 1.301 177.499 176.300 -0.171 0.000 1.224 112 D CA 0.716 54.513 54.000 -0.339 0.000 0.999 112 D CB 0.664 41.105 40.800 -0.598 0.000 1.072 112 D HN 0.384 nan 8.370 nan 0.000 0.514 113 T N 2.700 117.182 114.554 -0.120 0.000 2.777 113 T HA -0.242 4.106 4.350 -0.002 0.000 0.266 113 T C 1.460 176.124 174.700 -0.060 0.000 1.040 113 T CA 1.716 63.768 62.100 -0.080 0.000 1.141 113 T CB -0.320 68.508 68.868 -0.066 0.000 0.868 113 T HN 0.461 nan 8.240 nan 0.000 0.444 114 N N -0.074 118.592 118.700 -0.057 0.000 2.415 114 N HA 0.346 5.084 4.740 -0.002 0.000 0.176 114 N C 1.271 176.757 175.510 -0.041 0.000 1.042 114 N CA 0.846 53.872 53.050 -0.040 0.000 0.902 114 N CB -0.047 38.422 38.487 -0.029 0.000 0.986 114 N HN 0.593 nan 8.380 nan 0.000 0.447 115 G N 0.962 109.724 108.800 -0.064 0.000 2.203 115 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.231 115 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.231 115 G C -0.181 174.703 174.900 -0.027 0.000 1.058 115 G CA 0.233 45.297 45.100 -0.059 0.000 0.781 115 G HN 0.691 nan 8.290 nan 0.000 0.496 116 D N -0.436 119.949 120.400 -0.025 0.000 2.491 116 D HA 0.408 5.047 4.640 -0.002 0.000 0.228 116 D C 1.582 177.916 176.300 0.056 0.000 1.183 116 D CA -0.026 53.981 54.000 0.011 0.000 0.827 116 D CB -0.401 40.403 40.800 0.007 0.000 0.989 116 D HN 1.524 nan 8.370 nan 0.000 0.494 117 G N 0.203 109.066 108.800 0.105 0.000 2.168 117 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 117 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 117 G C -0.008 175.115 174.900 0.373 0.000 0.997 117 G CA 0.589 45.863 45.100 0.291 0.000 0.708 117 G HN 0.663 nan 8.290 nan 0.000 0.520 118 E N -1.044 119.275 120.200 0.198 0.000 2.366 118 E HA 0.677 5.025 4.350 -0.002 0.000 0.278 118 E C -0.648 175.965 176.600 0.022 0.000 0.923 118 E CA -0.986 55.515 56.400 0.168 0.000 0.761 118 E CB 1.334 31.091 29.700 0.096 0.000 1.231 118 E HN 0.233 nan 8.360 nan 0.000 0.443 119 I N 3.699 124.311 120.570 0.070 0.000 2.464 119 I HA 0.254 4.423 4.170 -0.002 0.000 0.277 119 I C -0.042 176.114 176.117 0.066 0.000 1.040 119 I CA -0.628 60.684 61.300 0.020 0.000 1.153 119 I CB 1.326 39.352 38.000 0.044 0.000 1.274 119 I HN 0.511 nan 8.210 nan 0.000 0.469 120 S N 2.089 117.811 115.700 0.038 0.000 2.580 120 S HA 0.005 4.473 4.470 -0.002 0.000 0.266 120 S C 1.576 176.205 174.600 0.049 0.000 1.354 120 S CA 0.111 58.335 58.200 0.040 0.000 1.008 120 S CB 0.998 64.210 63.200 0.021 0.000 0.898 120 S HN 0.765 nan 8.310 nan 0.000 0.555 121 T N -0.660 113.922 114.554 0.047 0.000 2.833 121 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 121 T C 1.733 176.456 174.700 0.037 0.000 1.054 121 T CA 1.513 63.644 62.100 0.052 0.000 1.135 121 T CB -1.069 67.830 68.868 0.052 0.000 0.869 121 T HN 0.546 nan 8.240 nan 0.000 0.466 122 S N 1.808 117.520 115.700 0.021 0.000 2.355 122 S HA -0.092 4.377 4.470 -0.002 0.000 0.222 122 S C 2.019 176.612 174.600 -0.011 0.000 1.031 122 S CA 1.455 59.657 58.200 0.003 0.000 0.993 122 S CB -0.402 62.796 63.200 -0.004 0.000 0.859 122 S HN 0.730 nan 8.310 nan 0.000 0.453 123 E N 0.990 121.183 120.200 -0.011 0.000 2.085 123 E HA -0.159 4.189 4.350 -0.002 0.000 0.194 123 E C 2.094 178.677 176.600 -0.029 0.000 0.994 123 E CA 0.959 57.339 56.400 -0.033 0.000 0.801 123 E CB -0.342 29.341 29.700 -0.029 0.000 0.743 123 E HN 0.231 nan 8.360 nan 0.000 0.453 124 L N 1.487 122.738 121.223 0.046 0.000 2.012 124 L HA -0.251 4.087 4.340 -0.002 0.000 0.210 124 L C 2.668 179.546 176.870 0.014 0.000 1.073 124 L CA 2.668 57.569 54.840 0.102 0.000 0.748 124 L CB -1.010 41.139 42.059 0.149 0.000 0.891 124 L HN 0.052 nan 8.230 nan 0.000 0.431 125 R N -0.269 120.233 120.500 0.003 0.000 2.094 125 R HA -0.189 4.149 4.340 -0.002 0.000 0.239 125 R C 1.989 178.248 176.300 -0.068 0.000 1.137 125 R CA 1.876 57.963 56.100 -0.021 0.000 0.943 125 R CB -1.675 28.622 30.300 -0.005 0.000 0.850 125 R HN 0.597 nan 8.270 nan 0.000 0.433 126 E N 0.425 120.577 120.200 -0.081 0.000 2.023 126 E HA -0.139 4.209 4.350 -0.002 0.000 0.196 126 E C 2.466 178.953 176.600 -0.188 0.000 1.003 126 E CA 1.589 57.920 56.400 -0.115 0.000 0.809 126 E CB -1.017 28.619 29.700 -0.107 0.000 0.755 126 E HN 0.633 nan 8.360 nan 0.000 0.449 127 A N 1.686 124.333 122.820 -0.288 0.000 1.892 127 A HA -0.228 4.090 4.320 -0.002 0.000 0.218 127 A C 2.265 179.632 177.584 -0.361 0.000 1.188 127 A CA 2.319 54.024 52.037 -0.553 0.000 0.631 127 A CB -0.489 17.794 19.000 -1.194 0.000 0.822 127 A HN 0.150 nan 8.150 nan 0.000 0.447 128 M N -1.105 118.377 119.600 -0.197 0.000 2.159 128 M HA -0.119 4.359 4.480 -0.002 0.000 0.263 128 M C 2.206 178.406 176.300 -0.167 0.000 1.063 128 M CA 2.020 57.252 55.300 -0.114 0.000 1.110 128 M CB -1.166 31.403 32.600 -0.052 0.000 1.374 128 M HN 0.610 nan 8.290 nan 0.000 0.411 129 R N 1.090 121.488 120.500 -0.170 0.000 2.081 129 R HA -0.036 4.303 4.340 -0.002 0.000 0.235 129 R C 2.103 178.323 176.300 -0.134 0.000 1.131 129 R CA 2.064 58.060 56.100 -0.173 0.000 0.960 129 R CB -0.751 29.477 30.300 -0.120 0.000 0.856 129 R HN 0.252 nan 8.270 nan 0.000 0.436 130 A N 0.626 123.363 122.820 -0.138 0.000 1.902 130 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 130 A C 2.258 179.785 177.584 -0.095 0.000 1.181 130 A CA 1.533 53.499 52.037 -0.118 0.000 0.623 130 A CB -0.565 18.339 19.000 -0.160 0.000 0.818 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 L N -0.847 120.309 121.223 -0.112 0.000 2.007 131 L HA -0.075 4.263 4.340 -0.002 0.000 0.205 131 L C 2.569 179.426 176.870 -0.022 0.000 1.073 131 L CA 0.940 55.752 54.840 -0.046 0.000 0.744 131 L CB -0.388 41.666 42.059 -0.009 0.000 0.898 131 L HN 0.350 nan 8.230 nan 0.000 0.435 132 L N -0.732 120.456 121.223 -0.058 0.000 2.093 132 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 132 L C 1.498 178.419 176.870 0.084 0.000 1.085 132 L CA 1.145 55.974 54.840 -0.018 0.000 0.755 132 L CB -0.648 41.293 42.059 -0.196 0.000 0.904 132 L HN 0.616 nan 8.230 nan 0.000 0.435 133 G N -0.404 108.409 108.800 0.021 0.000 2.148 133 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.203 133 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.203 133 G C 0.133 175.122 174.900 0.150 0.000 0.993 133 G CA 0.097 45.246 45.100 0.081 0.000 0.661 133 G HN 0.608 nan 8.290 nan 0.000 0.518 134 H N -2.404 116.659 119.070 -0.011 0.000 2.917 134 H HA 0.641 5.195 4.556 -0.003 0.000 0.299 134 H C -0.655 174.669 175.328 -0.007 0.000 1.418 134 H CA -0.569 55.474 56.048 -0.008 0.000 1.138 134 H CB 0.568 30.327 29.762 -0.005 0.000 1.830 134 H HN 0.159 nan 8.280 nan 0.000 0.514 135 Q N 1.167 120.995 119.800 0.047 0.000 2.311 135 Q HA 0.395 4.734 4.340 -0.002 0.000 0.272 135 Q C -1.025 174.968 176.000 -0.011 0.000 1.012 135 Q CA -0.115 55.688 55.803 -0.000 0.000 0.891 135 Q CB 0.636 29.408 28.738 0.056 0.000 1.201 135 Q HN 0.449 nan 8.270 nan 0.000 0.391 136 V N 4.351 124.229 119.914 -0.060 0.000 2.435 136 V HA 0.571 4.689 4.120 -0.002 0.000 0.290 136 V C 0.744 176.851 176.094 0.023 0.000 1.030 136 V CA -0.419 61.864 62.300 -0.029 0.000 0.881 136 V CB 1.375 33.156 31.823 -0.071 0.000 0.983 136 V HN 0.966 nan 8.190 nan 0.000 0.445 137 G N 2.240 111.063 108.800 0.039 0.000 2.647 137 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.234 137 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.234 137 G C 0.943 175.872 174.900 0.047 0.000 1.252 137 G CA 0.500 45.625 45.100 0.041 0.000 0.846 137 G HN 1.045 nan 8.290 nan 0.000 0.589 138 H N 1.167 120.244 119.070 0.012 0.000 2.436 138 H HA -0.053 4.502 4.556 -0.002 0.000 0.294 138 H C 2.583 177.918 175.328 0.013 0.000 1.048 138 H CA 1.507 57.561 56.048 0.011 0.000 1.353 138 H CB -0.116 29.651 29.762 0.009 0.000 1.414 138 H HN 0.563 nan 8.280 nan 0.000 0.536 139 R N 1.910 122.053 120.500 -0.595 0.000 2.080 139 R HA -0.153 4.185 4.340 -0.002 0.000 0.236 139 R C 1.996 178.203 176.300 -0.156 0.000 1.137 139 R CA 1.821 57.673 56.100 -0.413 0.000 0.943 139 R CB -1.421 28.694 30.300 -0.308 0.000 0.846 139 R HN 0.534 nan 8.270 nan 0.000 0.431 140 D N 0.810 121.156 120.400 -0.090 0.000 2.116 140 D HA -0.135 4.504 4.640 -0.002 0.000 0.193 140 D C 1.967 178.261 176.300 -0.010 0.000 0.998 140 D CA 1.562 55.543 54.000 -0.032 0.000 0.836 140 D CB -0.149 40.647 40.800 -0.007 0.000 0.951 140 D HN 0.366 nan 8.370 nan 0.000 0.449 141 I N 1.363 121.935 120.570 0.003 0.000 2.286 141 I HA -0.173 3.995 4.170 -0.002 0.000 0.248 141 I C 2.103 178.239 176.117 0.031 0.000 1.115 141 I CA 1.095 62.413 61.300 0.030 0.000 1.392 141 I CB -0.866 37.165 38.000 0.051 0.000 1.065 141 I HN 0.111 nan 8.210 nan 0.000 0.418 142 E N 0.174 120.384 120.200 0.016 0.000 2.274 142 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 142 E C 1.934 178.537 176.600 0.006 0.000 0.996 142 E CA 0.315 56.726 56.400 0.019 0.000 0.840 142 E CB 0.042 29.756 29.700 0.022 0.000 0.772 142 E HN 0.479 nan 8.360 nan 0.000 0.491 143 E N 0.972 121.168 120.200 -0.008 0.000 2.047 143 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 143 E C 2.144 178.749 176.600 0.008 0.000 0.987 143 E CA 0.653 57.050 56.400 -0.005 0.000 0.799 143 E CB 0.042 29.735 29.700 -0.012 0.000 0.752 143 E HN 0.247 nan 8.360 nan 0.000 0.449 144 I N 1.249 121.829 120.570 0.016 0.000 2.142 144 I HA -0.308 3.861 4.170 -0.002 0.000 0.240 144 I C 2.465 178.602 176.117 0.033 0.000 1.078 144 I CA 0.725 62.041 61.300 0.027 0.000 1.343 144 I CB -0.293 37.732 38.000 0.042 0.000 1.046 144 I HN 0.159 nan 8.210 nan 0.000 0.405 145 I N 0.670 121.265 120.570 0.041 0.000 2.118 145 I HA -0.350 3.818 4.170 -0.002 0.000 0.241 145 I C 2.702 178.838 176.117 0.033 0.000 1.070 145 I CA 1.711 63.038 61.300 0.045 0.000 1.327 145 I CB -1.208 36.822 38.000 0.049 0.000 1.034 145 I HN 0.314 nan 8.210 nan 0.000 0.405 146 R N 0.777 121.291 120.500 0.024 0.000 2.094 146 R HA -0.223 4.116 4.340 -0.002 0.000 0.239 146 R C 1.863 178.171 176.300 0.013 0.000 1.137 146 R CA 2.184 58.294 56.100 0.017 0.000 0.943 146 R CB -0.138 30.169 30.300 0.011 0.000 0.850 146 R HN 0.321 nan 8.270 nan 0.000 0.433 147 D N -0.808 119.598 120.400 0.010 0.000 2.264 147 D HA -0.084 4.555 4.640 -0.002 0.000 0.208 147 D C 1.505 177.805 176.300 0.001 0.000 0.966 147 D CA 0.842 54.844 54.000 0.003 0.000 0.864 147 D CB 0.279 41.079 40.800 -0.000 0.000 0.933 147 D HN 0.127 nan 8.370 nan 0.000 0.499 148 V N 0.053 119.973 119.914 0.010 0.000 3.523 148 V HA -0.007 4.112 4.120 -0.002 0.000 0.255 148 V C 0.137 176.241 176.094 0.018 0.000 1.226 148 V CA -0.006 62.299 62.300 0.008 0.000 1.092 148 V CB 0.558 32.393 31.823 0.019 0.000 0.817 148 V HN -0.013 nan 8.190 nan 0.000 0.458 149 D N 0.830 121.246 120.400 0.026 0.000 2.422 149 D HA 0.183 4.822 4.640 -0.002 0.000 0.227 149 D C 0.540 176.852 176.300 0.020 0.000 1.190 149 D CA 0.106 54.125 54.000 0.031 0.000 0.905 149 D CB 0.407 41.230 40.800 0.038 0.000 1.034 149 D HN 0.250 nan 8.370 nan 0.000 0.507 150 L N 3.410 124.643 121.223 0.016 0.000 2.728 150 L HA 0.248 4.586 4.340 -0.002 0.000 0.235 150 L C 1.058 177.934 176.870 0.011 0.000 1.197 150 L CA -0.187 54.658 54.840 0.008 0.000 0.992 150 L CB -0.362 41.696 42.059 -0.002 0.000 1.263 150 L HN 0.344 nan 8.230 nan 0.000 0.484 151 N N -1.260 117.451 118.700 0.018 0.000 2.081 151 N HA 0.051 4.789 4.740 -0.002 0.000 0.230 151 N C 0.954 176.476 175.510 0.020 0.000 1.351 151 N CA 0.438 53.499 53.050 0.018 0.000 0.840 151 N CB 0.482 38.981 38.487 0.021 0.000 1.189 151 N HN 0.060 nan 8.380 nan 0.000 0.503 152 G N 2.061 110.874 108.800 0.021 0.000 2.168 152 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.257 152 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.257 152 G C 0.316 175.231 174.900 0.024 0.000 0.997 152 G CA 0.725 45.837 45.100 0.021 0.000 0.708 152 G HN 0.672 nan 8.290 nan 0.000 0.520 153 D N -0.163 120.254 120.400 0.029 0.000 2.328 153 D HA 0.319 4.957 4.640 -0.002 0.000 0.226 153 D C 1.786 178.107 176.300 0.034 0.000 1.066 153 D CA 0.496 54.514 54.000 0.030 0.000 0.861 153 D CB -0.698 40.122 40.800 0.033 0.000 0.912 153 D HN 1.507 nan 8.370 nan 0.000 0.521 154 G N -0.678 108.144 108.800 0.036 0.000 2.175 154 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.265 154 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.265 154 G C 0.502 175.431 174.900 0.049 0.000 0.979 154 G CA 0.744 45.868 45.100 0.040 0.000 0.663 154 G HN 0.872 nan 8.290 nan 0.000 0.533 155 R N -1.342 119.191 120.500 0.055 0.000 2.867 155 R HA 0.899 5.237 4.340 -0.002 0.000 0.268 155 R C -0.546 175.806 176.300 0.088 0.000 1.014 155 R CA 0.045 56.187 56.100 0.070 0.000 0.946 155 R CB 1.499 31.839 30.300 0.066 0.000 1.208 155 R HN 1.045 nan 8.270 nan 0.000 0.477 156 V N 3.125 123.109 119.914 0.118 0.000 2.313 156 V HA 0.298 4.416 4.120 -0.002 0.000 0.278 156 V C -0.670 175.549 176.094 0.209 0.000 1.017 156 V CA -0.859 61.534 62.300 0.154 0.000 0.823 156 V CB 0.648 32.585 31.823 0.190 0.000 1.010 156 V HN 1.046 nan 8.190 nan 0.000 0.443 157 D N 2.727 123.227 120.400 0.167 0.000 2.387 157 D HA 0.135 4.774 4.640 -0.002 0.000 0.251 157 D C 1.045 177.427 176.300 0.136 0.000 1.141 157 D CA -0.734 53.375 54.000 0.182 0.000 0.987 157 D CB 0.725 41.596 40.800 0.119 0.000 1.116 157 D HN 0.233 nan 8.370 nan 0.000 0.491 158 F N -0.049 119.791 119.950 -0.183 0.000 2.115 158 F HA -0.223 4.303 4.527 -0.002 0.000 0.300 158 F C 2.021 177.719 175.800 -0.168 0.000 1.092 158 F CA 1.935 59.630 58.000 -0.509 0.000 1.245 158 F CB -0.077 38.552 39.000 -0.617 0.000 0.995 158 F HN 0.489 nan 8.300 nan 0.000 0.481 159 E N 0.026 120.159 120.200 -0.113 0.000 2.077 159 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 159 E C 2.120 178.624 176.600 -0.160 0.000 0.989 159 E CA 1.634 57.942 56.400 -0.154 0.000 0.800 159 E CB -0.147 29.540 29.700 -0.022 0.000 0.746 159 E HN 0.607 nan 8.360 nan 0.000 0.452 160 E N -0.353 119.807 120.200 -0.066 0.000 2.150 160 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 160 E C 1.790 178.364 176.600 -0.044 0.000 0.985 160 E CA 0.753 57.134 56.400 -0.033 0.000 0.814 160 E CB -0.172 29.548 29.700 0.033 0.000 0.752 160 E HN 0.210 nan 8.360 nan 0.000 0.466 161 F N 0.862 120.690 119.950 -0.203 0.000 2.146 161 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 161 F C 1.994 177.603 175.800 -0.318 0.000 1.096 161 F CA 0.940 58.809 58.000 -0.218 0.000 1.275 161 F CB -0.132 38.792 39.000 -0.127 0.000 1.008 161 F HN -0.207 nan 8.300 nan 0.000 0.480 162 V N 0.858 120.481 119.914 -0.484 0.000 2.407 162 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 162 V C 2.403 178.280 176.094 -0.361 0.000 1.055 162 V CA 2.090 64.082 62.300 -0.513 0.000 1.049 162 V CB -0.648 30.849 31.823 -0.544 0.000 0.662 162 V HN 0.277 nan 8.190 nan 0.000 0.455 163 R N -1.026 119.310 120.500 -0.273 0.000 2.193 163 R HA 0.038 4.376 4.340 -0.002 0.000 0.213 163 R C 2.238 178.425 176.300 -0.188 0.000 1.055 163 R CA 0.896 56.884 56.100 -0.186 0.000 0.995 163 R CB -0.253 29.971 30.300 -0.127 0.000 0.893 163 R HN 0.431 nan 8.270 nan 0.000 0.459 164 M N -0.359 119.092 119.600 -0.248 0.000 2.279 164 M HA -0.115 4.363 4.480 -0.002 0.000 0.264 164 M C 0.779 176.922 176.300 -0.262 0.000 1.062 164 M CA 1.489 56.642 55.300 -0.245 0.000 1.099 164 M CB 0.277 32.686 32.600 -0.319 0.000 1.394 164 M HN 0.047 nan 8.290 nan 0.000 0.426 165 M N -0.513 118.891 119.600 -0.327 0.000 2.673 165 M HA 0.187 4.666 4.480 -0.002 0.000 0.334 165 M C -0.715 175.484 176.300 -0.169 0.000 1.211 165 M CA 0.013 55.160 55.300 -0.254 0.000 0.962 165 M CB 0.762 33.167 32.600 -0.326 0.000 1.343 165 M HN -0.184 nan 8.290 nan 0.000 0.511 166 S N -0.504 115.108 115.700 -0.146 0.000 2.568 166 S HA 0.680 5.149 4.470 -0.002 0.000 0.293 166 S C -0.084 174.468 174.600 -0.079 0.000 1.089 166 S CA -1.012 57.126 58.200 -0.104 0.000 0.945 166 S CB 2.220 65.355 63.200 -0.107 0.000 1.077 166 S HN 0.303 nan 8.310 nan 0.000 0.485 167 R N 0.000 120.464 120.500 -0.060 0.000 2.786 167 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 167 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 167 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535