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 1p8n_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFAVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.638 176.600 0.063 0.000 0.988 6 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 6 K CB 0.000 32.504 32.500 0.007 0.000 1.064 7 P HA 0.270 nan 4.420 nan 0.000 0.271 7 P C -0.732 176.594 177.300 0.043 0.000 1.216 7 P CA -0.253 62.886 63.100 0.065 0.000 0.771 7 P CB 0.420 32.146 31.700 0.044 0.000 0.864 8 I N 2.818 123.368 120.570 -0.033 0.000 2.439 8 I HA 0.350 4.526 4.170 0.009 0.000 0.285 8 I C 0.195 176.252 176.117 -0.099 0.000 1.021 8 I CA -0.601 60.596 61.300 -0.172 0.000 1.091 8 I CB 1.538 39.297 38.000 -0.402 0.000 1.242 8 I HN 0.355 nan 8.210 nan 0.000 0.439 9 E N 5.666 125.826 120.200 -0.068 0.000 2.238 9 E HA 0.691 5.046 4.350 0.009 0.000 0.267 9 E C -1.540 175.048 176.600 -0.019 0.000 0.887 9 E CA -0.531 55.858 56.400 -0.018 0.000 0.769 9 E CB 1.974 31.688 29.700 0.023 0.000 1.187 9 E HN 0.345 nan 8.360 nan 0.000 0.416 10 I N 4.899 125.474 120.570 0.008 0.000 2.441 10 I HA 0.315 4.491 4.170 0.009 0.000 0.295 10 I C 0.290 176.423 176.117 0.027 0.000 0.994 10 I CA -0.198 61.110 61.300 0.012 0.000 1.144 10 I CB 1.475 39.478 38.000 0.005 0.000 1.314 10 I HN 0.712 nan 8.210 nan 0.000 0.445 11 I N 2.565 123.137 120.570 0.003 0.000 4.682 11 I HA 0.628 4.804 4.170 0.009 0.000 0.229 11 I C 0.576 176.694 176.117 0.002 0.000 0.980 11 I CA 0.166 61.441 61.300 -0.041 0.000 1.588 11 I CB -0.026 37.933 38.000 -0.069 0.000 1.448 11 I HN 0.708 nan 8.210 nan 0.000 0.457 12 G N 0.706 109.533 108.800 0.044 0.000 3.101 12 G HA2 0.383 4.348 3.960 0.009 0.000 0.672 12 G HA3 0.383 4.348 3.960 0.009 0.000 0.672 12 G C -0.854 174.114 174.900 0.114 0.000 1.331 12 G CA -0.348 44.791 45.100 0.066 0.000 0.925 12 G HN 0.822 nan 8.290 nan 0.000 0.596 13 A N 3.306 126.259 122.820 0.221 0.000 3.330 13 A HA 0.718 5.044 4.320 0.009 0.000 0.256 13 A C -2.412 175.510 177.584 0.563 0.000 1.185 13 A CA -0.753 51.572 52.037 0.479 0.000 0.940 13 A CB 1.154 20.379 19.000 0.376 0.000 1.397 13 A HN 0.423 nan 8.150 nan 0.000 0.678 14 P HA 0.070 nan 4.420 nan 0.000 0.233 14 P C -0.583 177.009 177.300 0.486 0.000 1.576 14 P CA 0.859 64.209 63.100 0.417 0.000 0.962 14 P CB -0.872 31.010 31.700 0.303 0.000 1.859 15 F N 1.065 121.093 119.950 0.130 0.000 2.470 15 F HA 0.430 4.954 4.527 -0.005 0.000 0.329 15 F C 1.254 177.034 175.800 -0.034 0.000 1.072 15 F CA -0.222 57.723 58.000 -0.092 0.000 0.989 15 F CB 1.675 40.435 39.000 -0.400 0.000 1.193 15 F HN -0.028 nan 8.300 nan 0.000 0.481 16 S N 0.845 116.064 115.700 -0.802 0.000 2.700 16 S HA 0.135 4.611 4.470 0.009 0.000 0.272 16 S C 0.924 175.148 174.600 -0.627 0.000 1.052 16 S CA -0.401 57.500 58.200 -0.499 0.000 1.317 16 S CB -0.034 63.005 63.200 -0.267 0.000 1.212 16 S HN 0.519 nan 8.310 nan 0.000 0.675 17 K N 2.420 122.132 120.400 -1.147 0.000 2.442 17 K HA 0.238 4.564 4.320 0.009 0.000 0.198 17 K C 1.837 178.301 176.600 -0.226 0.000 1.044 17 K CA 1.028 56.966 56.287 -0.582 0.000 0.948 17 K CB -0.908 31.317 32.500 -0.459 0.000 0.762 17 K HN 0.556 nan 8.250 nan 0.000 0.472 18 G N 0.320 109.043 108.800 -0.128 0.000 2.535 18 G HA2 -0.178 3.788 3.960 0.009 0.000 0.218 18 G HA3 -0.178 3.788 3.960 0.009 0.000 0.218 18 G C 0.194 174.997 174.900 -0.161 0.000 1.122 18 G CA 0.754 45.890 45.100 0.060 0.000 0.769 18 G HN 0.441 nan 8.290 nan 0.000 0.549 19 Q N -2.128 117.501 119.800 -0.286 0.000 2.648 19 Q HA 0.457 4.803 4.340 0.009 0.000 0.300 19 Q C -2.442 173.424 176.000 -0.224 0.000 0.954 19 Q CA -1.393 54.172 55.803 -0.398 0.000 0.757 19 Q CB 1.193 29.430 28.738 -0.834 0.000 1.482 19 Q HN -0.061 nan 8.270 nan 0.000 0.437 20 P HA -0.072 nan 4.420 nan 0.000 0.215 20 P C -0.506 176.741 177.300 -0.088 0.000 1.157 20 P CA 0.845 63.886 63.100 -0.099 0.000 0.856 20 P CB 0.251 31.915 31.700 -0.061 0.000 0.786 21 R N 0.954 121.404 120.500 -0.083 0.000 2.421 21 R HA 0.366 4.712 4.340 0.009 0.000 0.305 21 R C 0.910 177.172 176.300 -0.065 0.000 1.039 21 R CA -0.018 56.048 56.100 -0.056 0.000 1.003 21 R CB 0.044 30.325 30.300 -0.033 0.000 0.959 21 R HN 0.145 nan 8.270 nan 0.000 0.427 22 G N 0.413 109.182 108.800 -0.051 0.000 2.395 22 G HA2 0.459 4.424 3.960 0.009 0.000 0.283 22 G HA3 0.459 4.424 3.960 0.009 0.000 0.283 22 G C 0.680 175.561 174.900 -0.031 0.000 1.178 22 G CA 0.228 45.296 45.100 -0.052 0.000 0.837 22 G HN 0.682 nan 8.290 nan 0.000 0.518 23 G N -0.398 108.386 108.800 -0.028 0.000 3.110 23 G HA2 -0.146 3.820 3.960 0.009 0.000 0.205 23 G HA3 -0.146 3.820 3.960 0.009 0.000 0.205 23 G C 1.385 176.288 174.900 0.004 0.000 1.019 23 G CA 0.840 45.935 45.100 -0.007 0.000 0.826 23 G HN 1.511 nan 8.290 nan 0.000 0.481 24 V N 1.175 121.088 119.914 -0.001 0.000 2.568 24 V HA -0.067 4.059 4.120 0.009 0.000 0.253 24 V C 2.545 178.663 176.094 0.040 0.000 1.072 24 V CA 2.514 64.827 62.300 0.021 0.000 1.084 24 V CB -0.565 31.269 31.823 0.020 0.000 0.676 24 V HN 0.616 nan 8.190 nan 0.000 0.469 25 E N 1.797 122.014 120.200 0.029 0.000 2.338 25 E HA -0.219 4.136 4.350 0.009 0.000 0.197 25 E C 1.790 178.434 176.600 0.073 0.000 1.007 25 E CA 1.223 57.665 56.400 0.070 0.000 0.849 25 E CB -0.407 29.328 29.700 0.058 0.000 0.774 25 E HN 0.674 nan 8.360 nan 0.000 0.506 26 K N 0.665 121.094 120.400 0.047 0.000 2.366 26 K HA 0.058 4.383 4.320 0.009 0.000 0.198 26 K C 2.059 178.686 176.600 0.044 0.000 1.044 26 K CA 0.552 56.864 56.287 0.042 0.000 0.973 26 K CB -0.162 32.354 32.500 0.028 0.000 0.767 26 K HN 0.255 nan 8.250 nan 0.000 0.475 27 G N 3.096 111.926 108.800 0.050 0.000 2.672 27 G HA2 -0.263 3.703 3.960 0.009 0.000 0.218 27 G HA3 -0.263 3.703 3.960 0.009 0.000 0.218 27 G C -1.072 173.857 174.900 0.048 0.000 1.238 27 G CA 0.949 46.078 45.100 0.048 0.000 0.791 27 G HN 0.190 nan 8.290 nan 0.000 0.606 28 P HA -0.240 nan 4.420 nan 0.000 0.218 28 P C 2.292 179.617 177.300 0.041 0.000 1.165 28 P CA 2.672 65.807 63.100 0.057 0.000 0.922 28 P CB -0.333 31.412 31.700 0.076 0.000 0.794 29 A N -0.543 122.301 122.820 0.041 0.000 1.917 29 A HA -0.207 4.118 4.320 0.009 0.000 0.219 29 A C 2.344 179.943 177.584 0.024 0.000 1.182 29 A CA 2.524 54.579 52.037 0.030 0.000 0.633 29 A CB -1.687 17.331 19.000 0.029 0.000 0.819 29 A HN 0.228 nan 8.150 nan 0.000 0.448 30 A N -0.443 122.392 122.820 0.026 0.000 1.940 30 A HA -0.052 4.273 4.320 0.009 0.000 0.219 30 A C 2.167 179.762 177.584 0.018 0.000 1.176 30 A CA 1.568 53.618 52.037 0.021 0.000 0.631 30 A CB -0.555 18.459 19.000 0.023 0.000 0.814 30 A HN 0.494 nan 8.150 nan 0.000 0.446 31 L N -1.428 119.806 121.223 0.019 0.000 2.109 31 L HA -0.102 4.243 4.340 0.009 0.000 0.207 31 L C 2.853 179.730 176.870 0.012 0.000 1.086 31 L CA 0.979 55.827 54.840 0.013 0.000 0.760 31 L CB -0.425 41.642 42.059 0.013 0.000 0.910 31 L HN 0.332 nan 8.230 nan 0.000 0.437 32 R N -0.052 120.457 120.500 0.015 0.000 2.090 32 R HA -0.125 4.221 4.340 0.009 0.000 0.228 32 R C 2.247 178.553 176.300 0.010 0.000 1.110 32 R CA 0.674 56.781 56.100 0.012 0.000 0.973 32 R CB -0.180 30.129 30.300 0.015 0.000 0.869 32 R HN 0.043 nan 8.270 nan 0.000 0.440 33 K N 1.511 121.918 120.400 0.011 0.000 2.089 33 K HA -0.122 4.204 4.320 0.009 0.000 0.210 33 K C 1.515 178.119 176.600 0.007 0.000 1.048 33 K CA 1.896 58.189 56.287 0.009 0.000 0.926 33 K CB -0.423 32.083 32.500 0.011 0.000 0.714 33 K HN 0.164 nan 8.250 nan 0.000 0.448 34 A N -0.640 122.185 122.820 0.008 0.000 2.261 34 A HA 0.296 4.621 4.320 0.009 0.000 0.208 34 A C 1.014 178.600 177.584 0.005 0.000 1.223 34 A CA 0.749 52.790 52.037 0.006 0.000 0.833 34 A CB -0.921 18.083 19.000 0.007 0.000 0.830 34 A HN 0.522 nan 8.150 nan 0.000 0.483 35 G N -0.925 107.877 108.800 0.004 0.000 2.225 35 G HA2 -0.247 3.718 3.960 0.009 0.000 0.264 35 G HA3 -0.247 3.718 3.960 0.009 0.000 0.264 35 G C 0.625 175.526 174.900 0.002 0.000 1.060 35 G CA 0.510 45.611 45.100 0.003 0.000 0.833 35 G HN 1.000 nan 8.290 nan 0.000 0.498 36 L N 0.001 121.225 121.223 0.002 0.000 1.989 36 L HA -0.001 4.344 4.340 0.009 0.000 0.211 36 L C 2.743 179.611 176.870 -0.002 0.000 1.071 36 L CA 2.896 57.736 54.840 0.000 0.000 0.749 36 L CB -0.831 41.229 42.059 0.002 0.000 0.890 36 L HN 0.320 nan 8.230 nan 0.000 0.431 37 V N -0.098 119.814 119.914 -0.004 0.000 2.261 37 V HA -0.266 3.860 4.120 0.009 0.000 0.246 37 V C 2.617 178.705 176.094 -0.010 0.000 1.047 37 V CA 1.911 64.205 62.300 -0.010 0.000 1.015 37 V CB -0.841 30.977 31.823 -0.008 0.000 0.642 37 V HN 0.428 nan 8.190 nan 0.000 0.446 38 E N 0.312 120.509 120.200 -0.005 0.000 2.130 38 E HA -0.214 4.142 4.350 0.009 0.000 0.196 38 E C 2.194 178.793 176.600 -0.001 0.000 0.998 38 E CA 1.326 57.724 56.400 -0.002 0.000 0.806 38 E CB -0.311 29.389 29.700 0.000 0.000 0.738 38 E HN 0.564 nan 8.360 nan 0.000 0.459 39 K N -0.013 120.387 120.400 -0.001 0.000 2.062 39 K HA -0.005 4.320 4.320 0.009 0.000 0.205 39 K C 2.122 178.722 176.600 0.000 0.000 1.051 39 K CA 0.747 57.035 56.287 0.001 0.000 0.941 39 K CB -0.155 32.345 32.500 0.000 0.000 0.719 39 K HN 0.116 nan 8.250 nan 0.000 0.440 40 L N 1.165 122.383 121.223 -0.007 0.000 2.191 40 L HA -0.189 4.157 4.340 0.009 0.000 0.212 40 L C 2.035 178.894 176.870 -0.018 0.000 1.103 40 L CA 1.274 56.102 54.840 -0.021 0.000 0.769 40 L CB -0.188 41.839 42.059 -0.054 0.000 0.908 40 L HN 0.147 nan 8.230 nan 0.000 0.438 41 K N -0.237 120.157 120.400 -0.010 0.000 2.366 41 K HA -0.095 4.230 4.320 0.009 0.000 0.198 41 K C 1.515 178.124 176.600 0.015 0.000 1.044 41 K CA 0.579 56.867 56.287 0.001 0.000 0.973 41 K CB 0.101 32.599 32.500 -0.002 0.000 0.767 41 K HN 0.354 nan 8.250 nan 0.000 0.475 42 E N 0.884 121.094 120.200 0.016 0.000 2.511 42 E HA -0.059 4.297 4.350 0.009 0.000 0.196 42 E C 0.626 177.247 176.600 0.035 0.000 1.066 42 E CA 0.423 56.837 56.400 0.023 0.000 0.871 42 E CB 0.187 29.898 29.700 0.019 0.000 0.863 42 E HN 0.312 nan 8.360 nan 0.000 0.520 43 T N -1.466 113.116 114.554 0.047 0.000 2.862 43 T HA 0.072 4.428 4.350 0.009 0.000 0.276 43 T C 1.068 175.829 174.700 0.102 0.000 0.974 43 T CA -0.678 61.471 62.100 0.081 0.000 0.966 43 T CB 1.335 70.273 68.868 0.117 0.000 1.072 43 T HN 0.105 nan 8.240 nan 0.000 0.538 44 E N -0.847 119.426 120.200 0.121 0.000 2.515 44 E HA -0.012 4.343 4.350 0.009 0.000 0.201 44 E C -0.526 176.051 176.600 -0.038 0.000 1.071 44 E CA 0.274 56.694 56.400 0.034 0.000 0.880 44 E CB -0.424 29.273 29.700 -0.004 0.000 0.828 44 E HN 0.637 nan 8.360 nan 0.000 0.540 45 Y N 0.952 121.235 120.300 -0.028 0.000 2.432 45 Y HA 0.281 4.838 4.550 0.010 0.000 0.322 45 Y C 0.642 176.498 175.900 -0.074 0.000 1.246 45 Y CA -1.135 56.927 58.100 -0.064 0.000 1.268 45 Y CB 0.895 39.266 38.460 -0.148 0.000 1.276 45 Y HN -0.105 nan 8.280 nan 0.000 0.499 46 N N 0.691 119.448 118.700 0.096 0.000 2.425 46 N HA 0.355 5.101 4.740 0.009 0.000 0.268 46 N C -1.678 173.836 175.510 0.007 0.000 0.991 46 N CA -0.141 52.927 53.050 0.029 0.000 0.931 46 N CB 1.592 40.085 38.487 0.009 0.000 1.130 46 N HN 0.234 nan 8.380 nan 0.000 0.493 47 V N 3.437 123.341 119.914 -0.016 0.000 2.417 47 V HA 0.429 4.554 4.120 0.009 0.000 0.291 47 V C 0.332 176.409 176.094 -0.028 0.000 1.024 47 V CA -0.716 61.558 62.300 -0.044 0.000 0.861 47 V CB 1.716 33.504 31.823 -0.057 0.000 0.985 47 V HN 0.498 nan 8.190 nan 0.000 0.436 48 R N 3.011 123.496 120.500 -0.025 0.000 2.435 48 R HA 0.317 4.662 4.340 0.009 0.000 0.308 48 R C -1.269 175.032 176.300 0.000 0.000 0.975 48 R CA -0.576 55.517 56.100 -0.012 0.000 0.867 48 R CB 1.377 31.674 30.300 -0.005 0.000 1.171 48 R HN 0.770 nan 8.270 nan 0.000 0.470 49 D N 2.161 122.561 120.400 -0.000 0.000 2.348 49 D HA -0.009 4.637 4.640 0.009 0.000 0.253 49 D C 0.780 177.103 176.300 0.038 0.000 1.161 49 D CA 0.143 54.155 54.000 0.021 0.000 0.876 49 D CB 0.893 41.699 40.800 0.009 0.000 1.160 49 D HN 0.611 nan 8.370 nan 0.000 0.459 50 H N 3.534 122.591 119.070 -0.021 0.000 2.372 50 H HA 0.126 4.689 4.556 0.011 0.000 0.301 50 H C 0.778 176.089 175.328 -0.028 0.000 1.065 50 H CA 1.596 57.630 56.048 -0.023 0.000 1.364 50 H CB 0.315 30.064 29.762 -0.021 0.000 1.406 50 H HN 0.653 nan 8.280 nan 0.000 0.521 51 G N 0.741 109.647 108.800 0.177 0.000 2.462 51 G HA2 -0.150 3.816 3.960 0.009 0.000 0.685 51 G HA3 -0.150 3.816 3.960 0.009 0.000 0.685 51 G C -1.675 173.306 174.900 0.134 0.000 1.295 51 G CA -0.208 44.954 45.100 0.104 0.000 0.941 51 G HN 0.304 nan 8.290 nan 0.000 0.554 52 D N 0.495 120.926 120.400 0.052 0.000 2.225 52 D HA 0.513 5.159 4.640 0.009 0.000 0.248 52 D C 1.032 177.287 176.300 -0.076 0.000 1.096 52 D CA -0.159 53.842 54.000 0.002 0.000 0.863 52 D CB 1.414 42.216 40.800 0.004 0.000 1.156 52 D HN 0.495 nan 8.370 nan 0.000 0.450 53 L N 1.087 122.183 121.223 -0.212 0.000 2.461 53 L HA 0.287 4.633 4.340 0.009 0.000 0.272 53 L C 0.737 177.250 176.870 -0.596 0.000 1.197 53 L CA -0.408 54.174 54.840 -0.431 0.000 0.836 53 L CB 0.429 42.077 42.059 -0.685 0.000 1.105 53 L HN 0.335 nan 8.230 nan 0.000 0.477 54 A N 3.481 126.033 122.820 -0.447 0.000 2.280 54 A HA 0.566 4.892 4.320 0.009 0.000 0.320 54 A C -0.798 176.612 177.584 -0.290 0.000 1.366 54 A CA -0.427 51.438 52.037 -0.287 0.000 0.938 54 A CB -0.258 18.668 19.000 -0.124 0.000 1.157 54 A HN 0.429 nan 8.150 nan 0.000 0.536 55 F N 2.847 122.831 119.950 0.056 0.000 2.421 55 F HA 0.339 4.878 4.527 0.020 0.000 0.358 55 F C 0.830 176.667 175.800 0.062 0.000 1.115 55 F CA -0.649 57.389 58.000 0.063 0.000 1.160 55 F CB 1.122 40.219 39.000 0.161 0.000 1.123 55 F HN 0.441 nan 8.300 nan 0.000 0.508 56 V N 0.614 120.648 119.914 0.201 0.000 2.479 56 V HA 0.179 4.304 4.120 0.009 0.000 0.281 56 V C 0.160 176.336 176.094 0.137 0.000 1.031 56 V CA -0.677 61.696 62.300 0.121 0.000 1.038 56 V CB 0.677 32.536 31.823 0.060 0.000 0.981 56 V HN 0.569 nan 8.190 nan 0.000 0.478 57 D N 3.884 124.354 120.400 0.117 0.000 2.325 57 D HA 0.255 4.901 4.640 0.009 0.000 0.251 57 D C -0.209 176.135 176.300 0.073 0.000 1.196 57 D CA -0.021 54.042 54.000 0.106 0.000 0.866 57 D CB 1.806 42.658 40.800 0.086 0.000 1.101 57 D HN 0.544 nan 8.370 nan 0.000 0.476 58 V N 7.263 127.220 119.914 0.072 0.000 2.415 58 V HA 0.123 4.249 4.120 0.009 0.000 0.267 58 V C -1.602 174.523 176.094 0.051 0.000 1.042 58 V CA -1.107 61.225 62.300 0.053 0.000 1.000 58 V CB 0.683 32.536 31.823 0.049 0.000 1.015 58 V HN 0.458 nan 8.190 nan 0.000 0.478 59 P HA 0.113 nan 4.420 nan 0.000 0.271 59 P C 0.198 177.523 177.300 0.041 0.000 1.218 59 P CA -0.124 62.999 63.100 0.038 0.000 0.780 59 P CB 0.288 32.008 31.700 0.032 0.000 0.901 60 N N 0.424 119.148 118.700 0.040 0.000 2.740 60 N HA -0.188 4.557 4.740 0.009 0.000 0.248 60 N C -0.332 175.211 175.510 0.054 0.000 1.062 60 N CA 0.605 53.681 53.050 0.043 0.000 0.704 60 N CB -1.624 36.886 38.487 0.039 0.000 0.968 60 N HN 0.412 nan 8.380 nan 0.000 0.547 61 D N 0.257 120.693 120.400 0.059 0.000 2.662 61 D HA 0.080 4.725 4.640 0.009 0.000 0.228 61 D C -0.451 175.900 176.300 0.086 0.000 1.093 61 D CA 0.238 54.283 54.000 0.075 0.000 1.075 61 D CB -0.479 40.367 40.800 0.077 0.000 1.122 61 D HN 0.292 nan 8.370 nan 0.000 0.475 62 S N 2.250 118.003 115.700 0.088 0.000 2.563 62 S HA 0.115 4.591 4.470 0.009 0.000 0.284 62 S C -2.104 172.573 174.600 0.127 0.000 1.331 62 S CA -0.786 57.470 58.200 0.093 0.000 1.047 62 S CB 0.659 63.911 63.200 0.088 0.000 0.859 62 S HN 0.383 nan 8.310 nan 0.000 0.514 63 P HA 0.210 nan 4.420 nan 0.000 0.275 63 P C -0.845 176.576 177.300 0.201 0.000 1.228 63 P CA -0.346 62.842 63.100 0.147 0.000 0.786 63 P CB 0.314 32.072 31.700 0.095 0.000 0.927 64 F N 3.690 123.693 119.950 0.089 0.000 2.303 64 F HA 0.196 4.718 4.527 -0.008 0.000 0.368 64 F C 1.247 177.093 175.800 0.077 0.000 1.105 64 F CA 0.314 58.370 58.000 0.095 0.000 1.153 64 F CB -0.214 38.866 39.000 0.133 0.000 1.362 64 F HN 0.513 nan 8.300 nan 0.000 0.511 65 Q N 2.390 122.082 119.800 -0.180 0.000 1.980 65 Q HA -0.364 3.981 4.340 0.009 0.000 0.328 65 Q C 1.052 177.041 176.000 -0.017 0.000 1.949 65 Q CA 2.544 58.255 55.803 -0.153 0.000 0.868 65 Q CB -1.414 27.184 28.738 -0.233 0.000 1.785 65 Q HN 0.728 nan 8.270 nan 0.000 0.713 66 I N 0.130 120.721 120.570 0.035 0.000 3.300 66 I HA 0.047 4.223 4.170 0.009 0.000 0.279 66 I C 0.470 176.641 176.117 0.090 0.000 1.172 66 I CA 0.170 61.501 61.300 0.051 0.000 1.431 66 I CB 0.844 38.868 38.000 0.040 0.000 1.240 66 I HN 0.073 nan 8.210 nan 0.000 0.453 67 V N 3.042 123.044 119.914 0.148 0.000 2.814 67 V HA -0.130 3.995 4.120 0.009 0.000 0.307 67 V C 0.093 176.280 176.094 0.156 0.000 1.089 67 V CA 0.650 63.050 62.300 0.166 0.000 1.212 67 V CB -0.263 31.706 31.823 0.244 0.000 0.912 67 V HN 0.255 nan 8.190 nan 0.000 0.497 68 K N 3.278 123.751 120.400 0.122 0.000 2.208 68 K HA 0.438 4.763 4.320 0.009 0.000 0.247 68 K C 0.390 177.063 176.600 0.121 0.000 0.953 68 K CA -0.897 55.453 56.287 0.104 0.000 0.837 68 K CB 0.913 33.450 32.500 0.060 0.000 1.131 68 K HN 0.660 nan 8.250 nan 0.000 0.431 69 N N 0.968 119.737 118.700 0.115 0.000 2.710 69 N HA -0.144 4.601 4.740 0.009 0.000 0.249 69 N C -1.894 173.731 175.510 0.190 0.000 1.059 69 N CA 0.486 53.614 53.050 0.130 0.000 0.720 69 N CB -0.995 37.552 38.487 0.100 0.000 0.983 69 N HN 0.536 nan 8.380 nan 0.000 0.544 70 P HA -0.177 nan 4.420 nan 0.000 0.215 70 P C 1.398 178.834 177.300 0.226 0.000 1.157 70 P CA 1.325 64.614 63.100 0.316 0.000 0.868 70 P CB 0.114 31.992 31.700 0.296 0.000 0.788 71 R N -0.138 120.440 120.500 0.130 0.000 2.066 71 R HA -0.029 4.317 4.340 0.009 0.000 0.232 71 R C 2.739 179.050 176.300 0.019 0.000 1.131 71 R CA 1.590 57.714 56.100 0.040 0.000 0.955 71 R CB -0.960 29.373 30.300 0.054 0.000 0.851 71 R HN 0.183 nan 8.270 nan 0.000 0.432 72 S N 0.520 116.274 115.700 0.091 0.000 2.359 72 S HA -0.129 4.347 4.470 0.009 0.000 0.224 72 S C 2.156 176.835 174.600 0.133 0.000 1.035 72 S CA 1.411 59.691 58.200 0.134 0.000 1.018 72 S CB -0.235 63.079 63.200 0.190 0.000 0.876 72 S HN 0.074 nan 8.310 nan 0.000 0.448 73 V N 1.576 121.618 119.914 0.213 0.000 2.261 73 V HA -0.169 3.957 4.120 0.009 0.000 0.246 73 V C 2.664 178.659 176.094 -0.165 0.000 1.047 73 V CA 2.041 64.410 62.300 0.115 0.000 1.015 73 V CB -1.552 30.483 31.823 0.353 0.000 0.642 73 V HN 0.597 nan 8.190 nan 0.000 0.446 74 G N -0.258 108.325 108.800 -0.361 0.000 2.440 74 G HA2 -0.359 3.606 3.960 0.009 0.000 0.218 74 G HA3 -0.359 3.606 3.960 0.009 0.000 0.218 74 G C 1.596 176.305 174.900 -0.317 0.000 1.154 74 G CA 1.327 45.919 45.100 -0.848 0.000 0.767 74 G HN 0.470 nan 8.290 nan 0.000 0.552 75 K N 1.125 121.366 120.400 -0.264 0.000 2.097 75 K HA 0.215 4.540 4.320 0.009 0.000 0.205 75 K C 2.630 179.089 176.600 -0.235 0.000 1.050 75 K CA 1.434 57.581 56.287 -0.233 0.000 0.938 75 K CB -0.604 31.825 32.500 -0.119 0.000 0.718 75 K HN 0.180 nan 8.250 nan 0.000 0.442 76 A N 1.039 123.687 122.820 -0.286 0.000 1.855 76 A HA -0.144 4.181 4.320 0.009 0.000 0.215 76 A C 1.980 179.400 177.584 -0.273 0.000 1.191 76 A CA 1.670 53.501 52.037 -0.343 0.000 0.613 76 A CB -0.704 17.554 19.000 -1.236 0.000 0.829 76 A HN 0.404 nan 8.150 nan 0.000 0.442 77 N N -0.305 118.216 118.700 -0.298 0.000 2.104 77 N HA -0.204 4.541 4.740 0.009 0.000 0.190 77 N C 1.819 177.183 175.510 -0.242 0.000 1.024 77 N CA 1.637 54.648 53.050 -0.064 0.000 0.853 77 N CB -0.366 38.266 38.487 0.241 0.000 1.008 77 N HN 0.776 nan 8.380 nan 0.000 0.424 78 E N 1.195 120.953 120.200 -0.737 0.000 2.097 78 E HA -0.256 4.099 4.350 0.009 0.000 0.196 78 E C 1.949 178.128 176.600 -0.701 0.000 1.000 78 E CA 1.238 56.681 56.400 -1.593 0.000 0.804 78 E CB -0.059 28.631 29.700 -1.682 0.000 0.740 78 E HN 0.369 nan 8.360 nan 0.000 0.454 79 Q N -0.095 119.475 119.800 -0.383 0.000 2.167 79 Q HA -0.164 4.182 4.340 0.009 0.000 0.202 79 Q C 2.199 178.138 176.000 -0.103 0.000 0.970 79 Q CA 1.034 56.728 55.803 -0.182 0.000 0.855 79 Q CB 0.020 28.725 28.738 -0.055 0.000 0.911 79 Q HN 0.356 nan 8.270 nan 0.000 0.438 80 L N 0.308 121.499 121.223 -0.053 0.000 2.049 80 L HA 0.097 4.442 4.340 0.009 0.000 0.203 80 L C 2.238 179.105 176.870 -0.004 0.000 1.074 80 L CA 1.982 56.829 54.840 0.012 0.000 0.749 80 L CB -0.936 41.174 42.059 0.085 0.000 0.907 80 L HN 0.189 nan 8.230 nan 0.000 0.439 81 A N -0.242 122.577 122.820 -0.002 0.000 1.986 81 A HA -0.215 4.110 4.320 0.009 0.000 0.220 81 A C 2.414 180.008 177.584 0.017 0.000 1.171 81 A CA 2.050 54.129 52.037 0.070 0.000 0.640 81 A CB -1.155 17.956 19.000 0.185 0.000 0.811 81 A HN 0.601 nan 8.150 nan 0.000 0.451 82 A N -0.775 122.005 122.820 -0.066 0.000 1.898 82 A HA 0.060 4.386 4.320 0.009 0.000 0.216 82 A C 2.221 179.788 177.584 -0.027 0.000 1.181 82 A CA 1.717 53.721 52.037 -0.055 0.000 0.620 82 A CB -0.783 18.155 19.000 -0.102 0.000 0.819 82 A HN 0.414 nan 8.150 nan 0.000 0.442 83 V N -0.512 119.375 119.914 -0.045 0.000 2.379 83 V HA -0.178 3.947 4.120 0.009 0.000 0.245 83 V C 2.546 178.622 176.094 -0.031 0.000 1.044 83 V CA 1.741 64.007 62.300 -0.057 0.000 1.036 83 V CB -0.795 30.931 31.823 -0.162 0.000 0.664 83 V HN 0.336 nan 8.190 nan 0.000 0.453 84 V N 0.612 120.520 119.914 -0.011 0.000 2.287 84 V HA -0.284 3.841 4.120 0.009 0.000 0.248 84 V C 2.792 178.916 176.094 0.051 0.000 1.053 84 V CA 2.156 64.469 62.300 0.023 0.000 1.027 84 V CB -1.209 30.653 31.823 0.065 0.000 0.646 84 V HN 0.553 nan 8.190 nan 0.000 0.447 85 A N -0.298 122.560 122.820 0.064 0.000 1.917 85 A HA -0.294 4.032 4.320 0.009 0.000 0.219 85 A C 2.123 179.740 177.584 0.055 0.000 1.182 85 A CA 2.297 54.379 52.037 0.075 0.000 0.633 85 A CB -0.514 18.527 19.000 0.068 0.000 0.819 85 A HN 0.595 nan 8.150 nan 0.000 0.448 86 E N -0.454 119.769 120.200 0.038 0.000 1.997 86 E HA -0.138 4.218 4.350 0.009 0.000 0.201 86 E C 2.068 178.695 176.600 0.045 0.000 1.011 86 E CA 2.105 58.526 56.400 0.036 0.000 0.847 86 E CB -1.073 28.647 29.700 0.033 0.000 0.787 86 E HN 0.394 nan 8.360 nan 0.000 0.472 87 T N 0.964 115.546 114.554 0.047 0.000 2.653 87 T HA -0.245 4.110 4.350 0.009 0.000 0.267 87 T C 1.703 176.440 174.700 0.062 0.000 1.037 87 T CA 1.894 64.025 62.100 0.052 0.000 1.159 87 T CB -0.329 68.564 68.868 0.042 0.000 0.859 87 T HN 0.226 nan 8.240 nan 0.000 0.449 88 Q N 0.297 120.140 119.800 0.073 0.000 2.226 88 Q HA -0.065 4.280 4.340 0.009 0.000 0.204 88 Q C 2.292 178.359 176.000 0.111 0.000 0.975 88 Q CA 1.013 56.889 55.803 0.123 0.000 0.866 88 Q CB -0.268 28.574 28.738 0.174 0.000 0.915 88 Q HN 0.571 nan 8.270 nan 0.000 0.440 89 K N 0.691 121.130 120.400 0.064 0.000 2.217 89 K HA -0.067 4.259 4.320 0.009 0.000 0.202 89 K C 0.768 177.394 176.600 0.043 0.000 1.051 89 K CA 0.784 57.092 56.287 0.035 0.000 0.952 89 K CB 0.218 32.732 32.500 0.025 0.000 0.736 89 K HN 0.092 nan 8.250 nan 0.000 0.453 90 N N 0.660 119.392 118.700 0.052 0.000 2.362 90 N HA 0.029 4.775 4.740 0.009 0.000 0.204 90 N C 0.178 175.725 175.510 0.062 0.000 1.166 90 N CA 0.865 53.944 53.050 0.048 0.000 0.831 90 N CB 0.742 39.253 38.487 0.041 0.000 1.008 90 N HN 0.410 nan 8.380 nan 0.000 0.472 91 G N 1.556 110.411 108.800 0.091 0.000 2.295 91 G HA2 -0.283 3.682 3.960 0.009 0.000 0.287 91 G HA3 -0.283 3.682 3.960 0.009 0.000 0.287 91 G C 0.258 175.218 174.900 0.100 0.000 1.055 91 G CA 0.994 46.165 45.100 0.118 0.000 0.922 91 G HN 0.487 nan 8.290 nan 0.000 0.503 92 T N -2.291 112.317 114.554 0.091 0.000 2.942 92 T HA 0.765 5.121 4.350 0.009 0.000 0.289 92 T C 0.264 175.001 174.700 0.062 0.000 1.044 92 T CA -1.128 61.012 62.100 0.068 0.000 1.023 92 T CB 2.266 71.160 68.868 0.044 0.000 1.123 92 T HN 0.497 nan 8.240 nan 0.000 0.512 93 I N 2.690 123.285 120.570 0.040 0.000 2.331 93 I HA 0.311 4.486 4.170 0.009 0.000 0.292 93 I C 0.639 176.750 176.117 -0.010 0.000 0.998 93 I CA -0.721 60.596 61.300 0.029 0.000 1.267 93 I CB 1.498 39.532 38.000 0.056 0.000 1.386 93 I HN 0.835 nan 8.210 nan 0.000 0.476 94 S N 6.148 121.838 115.700 -0.017 0.000 2.430 94 S HA 0.518 4.993 4.470 0.009 0.000 0.289 94 S C -0.477 174.132 174.600 0.016 0.000 1.143 94 S CA -0.710 57.482 58.200 -0.014 0.000 1.067 94 S CB 1.125 64.306 63.200 -0.031 0.000 0.964 94 S HN 0.337 nan 8.310 nan 0.000 0.485 95 V N 4.665 124.594 119.914 0.025 0.000 2.293 95 V HA 0.277 4.402 4.120 0.009 0.000 0.275 95 V C -0.181 175.937 176.094 0.040 0.000 1.021 95 V CA -0.801 61.531 62.300 0.054 0.000 0.815 95 V CB 1.122 32.990 31.823 0.075 0.000 1.025 95 V HN 0.836 nan 8.190 nan 0.000 0.448 96 V N 6.847 126.791 119.914 0.050 0.000 2.372 96 V HA 0.268 4.394 4.120 0.009 0.000 0.261 96 V C 0.288 176.423 176.094 0.068 0.000 1.055 96 V CA -0.254 62.087 62.300 0.067 0.000 0.930 96 V CB 0.814 32.701 31.823 0.107 0.000 1.031 96 V HN 0.625 nan 8.190 nan 0.000 0.479 97 L N 5.325 126.587 121.223 0.064 0.000 2.315 97 L HA 0.451 4.797 4.340 0.009 0.000 0.283 97 L C 1.148 178.076 176.870 0.096 0.000 1.089 97 L CA 0.123 55.001 54.840 0.062 0.000 0.833 97 L CB 0.459 42.549 42.059 0.052 0.000 1.170 97 L HN 0.707 nan 8.230 nan 0.000 0.442 98 G N 2.096 110.952 108.800 0.093 0.000 2.507 98 G HA2 0.433 4.398 3.960 0.009 0.000 0.271 98 G HA3 0.433 4.398 3.960 0.009 0.000 0.271 98 G C 0.665 175.640 174.900 0.124 0.000 1.189 98 G CA 0.055 45.230 45.100 0.126 0.000 0.859 98 G HN 0.726 nan 8.290 nan 0.000 0.542 99 G N 0.352 109.245 108.800 0.154 0.000 2.199 99 G HA2 0.159 4.124 3.960 0.009 0.000 0.207 99 G HA3 0.159 4.124 3.960 0.009 0.000 0.207 99 G C 0.475 175.462 174.900 0.145 0.000 1.564 99 G CA 0.749 45.931 45.100 0.136 0.000 1.023 99 G HN 0.968 nan 8.290 nan 0.000 0.445 100 D N -2.773 117.726 120.400 0.165 0.000 2.362 100 D HA -0.003 4.642 4.640 0.009 0.000 0.238 100 D C 0.855 177.345 176.300 0.316 0.000 1.212 100 D CA 0.017 54.150 54.000 0.221 0.000 0.902 100 D CB 0.181 41.077 40.800 0.160 0.000 1.180 100 D HN 0.495 nan 8.370 nan 0.000 0.445 101 H N -0.984 118.238 119.070 0.253 0.000 2.553 101 H HA 0.004 4.567 4.556 0.011 0.000 0.269 101 H C 1.324 176.807 175.328 0.259 0.000 1.011 101 H CA 0.195 56.372 56.048 0.215 0.000 1.150 101 H CB 0.394 30.265 29.762 0.182 0.000 1.339 101 H HN 0.506 nan 8.280 nan 0.000 0.604 102 S N -0.251 115.659 115.700 0.349 0.000 2.436 102 S HA -0.088 4.388 4.470 0.009 0.000 0.228 102 S C 1.866 176.568 174.600 0.171 0.000 1.014 102 S CA 0.160 58.497 58.200 0.229 0.000 0.950 102 S CB 0.001 63.343 63.200 0.236 0.000 0.784 102 S HN 0.272 nan 8.310 nan 0.000 0.504 103 M N 1.807 121.517 119.600 0.183 0.000 2.700 103 M HA 0.232 4.717 4.480 0.009 0.000 0.249 103 M C 2.220 178.635 176.300 0.192 0.000 1.082 103 M CA 0.593 55.965 55.300 0.119 0.000 1.077 103 M CB -1.894 30.774 32.600 0.114 0.000 1.477 103 M HN 0.580 nan 8.290 nan 0.000 0.529 104 A N 1.045 124.010 122.820 0.241 0.000 1.902 104 A HA -0.141 4.185 4.320 0.009 0.000 0.217 104 A C 2.219 179.952 177.584 0.248 0.000 1.181 104 A CA 1.212 53.422 52.037 0.288 0.000 0.623 104 A CB -0.632 18.573 19.000 0.342 0.000 0.818 104 A HN 0.451 nan 8.150 nan 0.000 0.443 105 I N -0.285 120.405 120.570 0.199 0.000 2.091 105 I HA -0.346 3.829 4.170 0.009 0.000 0.240 105 I C 2.666 178.924 176.117 0.236 0.000 1.046 105 I CA 1.693 63.096 61.300 0.172 0.000 1.306 105 I CB -0.858 37.224 38.000 0.138 0.000 1.018 105 I HN 0.422 nan 8.210 nan 0.000 0.404 106 G N -0.930 108.035 108.800 0.275 0.000 2.403 106 G HA2 -0.221 3.745 3.960 0.009 0.000 0.216 106 G HA3 -0.221 3.745 3.960 0.009 0.000 0.216 106 G C 1.746 176.778 174.900 0.220 0.000 1.154 106 G CA 0.862 46.148 45.100 0.308 0.000 0.784 106 G HN 0.387 nan 8.290 nan 0.000 0.538 107 S N 0.026 115.849 115.700 0.205 0.000 2.368 107 S HA -0.029 4.446 4.470 0.009 0.000 0.225 107 S C 2.351 177.061 174.600 0.183 0.000 1.030 107 S CA 1.033 59.366 58.200 0.222 0.000 0.999 107 S CB -0.222 63.153 63.200 0.291 0.000 0.844 107 S HN 0.360 nan 8.310 nan 0.000 0.459 108 I N 0.515 121.137 120.570 0.087 0.000 2.339 108 I HA -0.064 4.112 4.170 0.009 0.000 0.245 108 I C 2.539 178.687 176.117 0.052 0.000 1.096 108 I CA 0.756 61.988 61.300 -0.114 0.000 1.408 108 I CB -0.480 37.443 38.000 -0.129 0.000 1.092 108 I HN 0.244 nan 8.210 nan 0.000 0.423 109 S N 0.989 116.765 115.700 0.126 0.000 2.387 109 S HA -0.185 4.291 4.470 0.009 0.000 0.230 109 S C 2.051 176.767 174.600 0.194 0.000 1.035 109 S CA 1.610 59.910 58.200 0.167 0.000 1.014 109 S CB -0.701 62.654 63.200 0.258 0.000 0.836 109 S HN 0.665 nan 8.310 nan 0.000 0.466 110 G N -0.212 108.710 108.800 0.204 0.000 2.403 110 G HA2 -0.181 3.784 3.960 0.009 0.000 0.216 110 G HA3 -0.181 3.784 3.960 0.009 0.000 0.216 110 G C 1.108 176.133 174.900 0.208 0.000 1.154 110 G CA 0.685 45.892 45.100 0.178 0.000 0.784 110 G HN 0.643 nan 8.290 nan 0.000 0.538 111 H N 0.407 119.535 119.070 0.096 0.000 2.357 111 H HA 0.069 4.630 4.556 0.007 0.000 0.301 111 H C 2.754 178.154 175.328 0.120 0.000 1.082 111 H CA 0.745 56.868 56.048 0.124 0.000 1.342 111 H CB 0.175 29.996 29.762 0.097 0.000 1.389 111 H HN 0.352 nan 8.280 nan 0.000 0.511 112 A N 0.810 123.705 122.820 0.125 0.000 2.121 112 A HA -0.101 4.224 4.320 0.009 0.000 0.218 112 A C 2.299 179.919 177.584 0.059 0.000 1.154 112 A CA 0.713 52.773 52.037 0.038 0.000 0.679 112 A CB -0.301 18.707 19.000 0.014 0.000 0.795 112 A HN 0.428 nan 8.150 nan 0.000 0.458 113 R N -0.905 119.648 120.500 0.089 0.000 2.073 113 R HA -0.047 4.298 4.340 0.009 0.000 0.229 113 R C 1.853 178.165 176.300 0.020 0.000 1.120 113 R CA 1.533 57.670 56.100 0.062 0.000 0.967 113 R CB -0.305 30.044 30.300 0.082 0.000 0.862 113 R HN 0.400 nan 8.270 nan 0.000 0.436 114 V N -0.241 119.685 119.914 0.021 0.000 2.535 114 V HA -0.078 4.048 4.120 0.009 0.000 0.246 114 V C 0.630 176.515 176.094 -0.349 0.000 1.045 114 V CA 1.113 63.332 62.300 -0.135 0.000 1.058 114 V CB -0.200 31.573 31.823 -0.085 0.000 0.689 114 V HN 0.328 nan 8.190 nan 0.000 0.461 115 H N 0.402 119.511 119.070 0.065 0.000 2.569 115 H HA 0.248 4.809 4.556 0.008 0.000 0.247 115 H C -1.912 173.384 175.328 -0.053 0.000 1.346 115 H CA -1.504 54.547 56.048 0.005 0.000 1.502 115 H CB 1.230 30.989 29.762 -0.004 0.000 1.512 115 H HN 0.242 nan 8.280 nan 0.000 0.502 116 P HA -0.136 nan 4.420 nan 0.000 0.222 116 P C 0.943 178.246 177.300 0.005 0.000 1.147 116 P CA 1.062 64.171 63.100 0.014 0.000 0.790 116 P CB 0.387 32.093 31.700 0.009 0.000 0.780 117 D N -0.056 120.356 120.400 0.021 0.000 2.340 117 D HA -0.012 4.633 4.640 0.009 0.000 0.220 117 D C 1.115 177.410 176.300 -0.008 0.000 1.039 117 D CA -0.167 53.837 54.000 0.007 0.000 0.866 117 D CB -0.818 39.992 40.800 0.018 0.000 0.913 117 D HN 0.099 nan 8.370 nan 0.000 0.523 118 L N 1.070 122.275 121.223 -0.030 0.000 2.453 118 L HA 0.147 4.492 4.340 0.009 0.000 0.274 118 L C 0.255 177.111 176.870 -0.023 0.000 1.270 118 L CA -1.317 53.482 54.840 -0.068 0.000 0.822 118 L CB -0.514 41.410 42.059 -0.226 0.000 1.091 118 L HN 0.279 nan 8.230 nan 0.000 0.546 119 C N -1.364 117.946 119.300 0.017 0.000 3.080 119 C HA 0.947 5.413 4.460 0.009 0.000 0.307 119 C C -0.357 174.712 174.990 0.131 0.000 1.311 119 C CA -0.846 58.211 59.018 0.064 0.000 1.533 119 C CB 1.084 28.871 27.740 0.078 0.000 1.970 119 C HN 0.850 nan 8.230 nan 0.000 0.467 120 V N 2.077 122.076 119.914 0.142 0.000 2.531 120 V HA 0.497 4.622 4.120 0.009 0.000 0.301 120 V C -0.391 175.822 176.094 0.198 0.000 1.034 120 V CA -0.279 62.155 62.300 0.222 0.000 0.865 120 V CB 1.541 33.502 31.823 0.231 0.000 0.995 120 V HN 0.836 nan 8.190 nan 0.000 0.424 121 I N 4.368 125.074 120.570 0.227 0.000 2.328 121 I HA 0.297 4.472 4.170 0.009 0.000 0.287 121 I C -0.674 175.582 176.117 0.233 0.000 1.012 121 I CA -0.184 61.219 61.300 0.172 0.000 1.195 121 I CB 1.099 39.168 38.000 0.116 0.000 1.350 121 I HN 0.642 nan 8.210 nan 0.000 0.464 122 W N 8.056 129.357 121.300 0.002 0.000 2.283 122 W HA 0.458 5.116 4.660 -0.003 0.000 0.317 122 W C -1.393 175.165 176.519 0.066 0.000 1.042 122 W CA -0.518 56.871 57.345 0.074 0.000 1.348 122 W CB 1.574 31.075 29.460 0.067 0.000 1.216 122 W HN 0.107 nan 8.180 nan 0.000 0.404 123 V N 6.975 126.784 119.914 -0.175 0.000 2.294 123 V HA 0.222 4.347 4.120 0.009 0.000 0.272 123 V C -0.048 175.783 176.094 -0.439 0.000 1.027 123 V CA 0.006 62.072 62.300 -0.390 0.000 0.823 123 V CB 0.879 32.118 31.823 -0.974 0.000 1.030 123 V HN 0.475 nan 8.190 nan 0.000 0.457 124 D N 3.329 123.660 120.400 -0.116 0.000 2.643 124 D HA 0.543 5.189 4.640 0.009 0.000 0.283 124 D C 0.382 176.640 176.300 -0.069 0.000 1.242 124 D CA -0.099 53.868 54.000 -0.055 0.000 0.863 124 D CB 2.879 43.804 40.800 0.208 0.000 1.382 124 D HN 0.331 nan 8.370 nan 0.000 0.444 125 A N 0.506 123.186 122.820 -0.234 0.000 2.238 125 A HA 0.191 4.516 4.320 0.009 0.000 0.210 125 A C 0.023 177.307 177.584 -0.499 0.000 1.179 125 A CA 0.639 52.446 52.037 -0.383 0.000 0.827 125 A CB -0.287 18.425 19.000 -0.481 0.000 0.856 125 A HN 0.515 nan 8.150 nan 0.000 0.488 126 H N -2.413 116.678 119.070 0.036 0.000 2.731 126 H HA 0.427 5.001 4.556 0.031 0.000 0.368 126 H C 1.232 176.544 175.328 -0.026 0.000 1.168 126 H CA 0.002 56.045 56.048 -0.008 0.000 1.181 126 H CB 1.303 31.075 29.762 0.018 0.000 1.743 126 H HN 0.106 nan 8.280 nan 0.000 0.547 127 T N -2.587 111.900 114.554 -0.111 0.000 3.043 127 T HA -0.049 4.306 4.350 0.009 0.000 0.263 127 T C 0.139 174.744 174.700 -0.158 0.000 1.094 127 T CA 0.341 62.144 62.100 -0.494 0.000 1.127 127 T CB -0.195 68.326 68.868 -0.577 0.000 0.905 127 T HN 0.703 nan 8.240 nan 0.000 0.490 128 D N 0.675 121.082 120.400 0.011 0.000 2.697 128 D HA -0.150 4.496 4.640 0.009 0.000 0.235 128 D C -0.146 176.104 176.300 -0.082 0.000 1.167 128 D CA 0.399 54.409 54.000 0.018 0.000 0.656 128 D CB -1.429 39.498 40.800 0.213 0.000 1.025 128 D HN 0.592 nan 8.370 nan 0.000 0.419 129 I N -0.187 120.326 120.570 -0.095 0.000 3.241 129 I HA 0.027 4.202 4.170 0.009 0.000 0.333 129 I C -0.331 175.728 176.117 -0.097 0.000 1.534 129 I CA -0.315 60.923 61.300 -0.103 0.000 0.979 129 I CB 0.136 38.084 38.000 -0.086 0.000 1.497 129 I HN -0.149 nan 8.210 nan 0.000 0.530 130 N N 2.220 120.866 118.700 -0.091 0.000 2.444 130 N HA 0.188 4.933 4.740 0.009 0.000 0.271 130 N C 0.011 175.410 175.510 -0.184 0.000 1.069 130 N CA 0.148 53.139 53.050 -0.098 0.000 0.965 130 N CB 1.479 39.930 38.487 -0.061 0.000 1.092 130 N HN 0.300 nan 8.380 nan 0.000 0.476 131 T N -0.026 114.385 114.554 -0.238 0.000 2.910 131 T HA 0.267 4.622 4.350 0.009 0.000 0.293 131 T C -1.809 172.706 174.700 -0.308 0.000 1.015 131 T CA -1.584 60.224 62.100 -0.487 0.000 1.094 131 T CB 1.496 70.156 68.868 -0.348 0.000 0.968 131 T HN 0.174 nan 8.240 nan 0.000 0.521 132 P HA -0.038 nan 4.420 nan 0.000 0.225 132 P C 0.932 178.239 177.300 0.011 0.000 1.141 132 P CA 0.884 63.942 63.100 -0.070 0.000 0.774 132 P CB -0.091 31.638 31.700 0.049 0.000 0.760 133 L N -2.303 118.913 121.223 -0.011 0.000 2.463 133 L HA 0.064 4.409 4.340 0.009 0.000 0.219 133 L C 1.916 178.783 176.870 -0.005 0.000 1.088 133 L CA 1.359 56.212 54.840 0.021 0.000 0.849 133 L CB -0.713 41.376 42.059 0.050 0.000 1.012 133 L HN 0.077 nan 8.230 nan 0.000 0.468 134 T N -4.715 109.822 114.554 -0.028 0.000 3.023 134 T HA 0.062 4.418 4.350 0.009 0.000 0.253 134 T C 0.931 175.618 174.700 -0.021 0.000 1.038 134 T CA -0.016 62.069 62.100 -0.025 0.000 0.962 134 T CB -0.423 68.430 68.868 -0.026 0.000 1.018 134 T HN 0.182 nan 8.240 nan 0.000 0.521 135 T N 0.692 115.234 114.554 -0.020 0.000 2.900 135 T HA 0.352 4.708 4.350 0.009 0.000 0.307 135 T C 0.935 175.636 174.700 0.001 0.000 1.065 135 T CA -0.506 61.590 62.100 -0.007 0.000 1.105 135 T CB 1.286 70.158 68.868 0.007 0.000 0.979 135 T HN 0.065 nan 8.240 nan 0.000 0.544 136 S N 0.555 116.257 115.700 0.004 0.000 2.502 136 S HA 0.229 4.705 4.470 0.009 0.000 0.215 136 S C 0.840 175.447 174.600 0.012 0.000 1.009 136 S CA -0.187 58.015 58.200 0.004 0.000 0.908 136 S CB 0.103 63.304 63.200 0.001 0.000 0.801 136 S HN 0.991 nan 8.310 nan 0.000 0.505 137 S N 0.098 115.809 115.700 0.019 0.000 2.536 137 S HA 0.636 5.112 4.470 0.009 0.000 0.287 137 S C 0.365 174.988 174.600 0.039 0.000 1.101 137 S CA -0.592 57.624 58.200 0.027 0.000 0.950 137 S CB 1.596 64.815 63.200 0.032 0.000 1.056 137 S HN 0.128 nan 8.310 nan 0.000 0.481 138 G N 1.934 110.761 108.800 0.044 0.000 3.340 138 G HA2 0.115 4.080 3.960 0.009 0.000 0.240 138 G HA3 0.115 4.080 3.960 0.009 0.000 0.240 138 G C -0.075 174.867 174.900 0.069 0.000 1.327 138 G CA -0.517 44.620 45.100 0.062 0.000 1.170 138 G HN 0.678 nan 8.290 nan 0.000 0.520 139 N N 0.504 119.248 118.700 0.074 0.000 2.458 139 N HA 0.188 4.934 4.740 0.009 0.000 0.270 139 N C 1.147 176.747 175.510 0.150 0.000 1.102 139 N CA -0.288 52.822 53.050 0.101 0.000 0.967 139 N CB 2.047 40.605 38.487 0.119 0.000 1.078 139 N HN 0.036 nan 8.380 nan 0.000 0.471 140 L N 1.562 122.864 121.223 0.131 0.000 2.418 140 L HA -0.059 4.287 4.340 0.009 0.000 0.218 140 L C 1.926 178.904 176.870 0.180 0.000 1.125 140 L CA 0.606 55.504 54.840 0.096 0.000 0.835 140 L CB -0.340 41.742 42.059 0.037 0.000 0.953 140 L HN 0.702 nan 8.230 nan 0.000 0.454 141 H N -2.142 116.970 119.070 0.070 0.000 2.546 141 H HA 0.041 4.584 4.556 -0.021 0.000 0.277 141 H C 1.583 176.980 175.328 0.115 0.000 1.004 141 H CA 0.515 56.636 56.048 0.122 0.000 1.231 141 H CB -0.014 29.836 29.762 0.147 0.000 1.382 141 H HN 0.184 nan 8.280 nan 0.000 0.580 142 G N 0.138 108.960 108.800 0.037 0.000 3.707 142 G HA2 0.128 4.094 3.960 0.009 0.000 0.286 142 G HA3 0.128 4.094 3.960 0.009 0.000 0.286 142 G C 0.427 175.314 174.900 -0.022 0.000 1.112 142 G CA -0.319 44.715 45.100 -0.111 0.000 0.861 142 G HN 0.509 nan 8.290 nan 0.000 0.534 143 Q N -1.081 118.731 119.800 0.018 0.000 2.043 143 Q HA 0.069 4.414 4.340 0.009 0.000 0.219 143 Q C -1.409 174.624 176.000 0.056 0.000 0.762 143 Q CA -0.593 55.222 55.803 0.020 0.000 0.943 143 Q CB 0.752 29.531 28.738 0.068 0.000 1.194 143 Q HN 0.141 nan 8.270 nan 0.000 0.447 144 P HA -0.286 nan 4.420 nan 0.000 0.222 144 P C 1.431 178.741 177.300 0.016 0.000 1.159 144 P CA 1.702 64.826 63.100 0.040 0.000 0.920 144 P CB 0.045 31.825 31.700 0.133 0.000 0.793 145 V N -0.761 119.063 119.914 -0.150 0.000 2.490 145 V HA -0.247 3.878 4.120 0.009 0.000 0.250 145 V C 2.402 178.441 176.094 -0.092 0.000 1.061 145 V CA 2.028 64.198 62.300 -0.216 0.000 1.064 145 V CB -1.805 29.784 31.823 -0.390 0.000 0.670 145 V HN 0.146 nan 8.190 nan 0.000 0.461 146 A N -0.383 122.393 122.820 -0.073 0.000 1.972 146 A HA -0.135 4.190 4.320 0.009 0.000 0.219 146 A C 1.905 179.399 177.584 -0.151 0.000 1.169 146 A CA 1.578 53.513 52.037 -0.170 0.000 0.635 146 A CB -0.618 18.144 19.000 -0.396 0.000 0.810 146 A HN 0.502 nan 8.150 nan 0.000 0.446 147 F N -0.612 119.256 119.950 -0.138 0.000 2.710 147 F HA 0.168 4.659 4.527 -0.061 0.000 0.298 147 F C 1.748 177.520 175.800 -0.047 0.000 1.137 147 F CA 0.535 58.506 58.000 -0.048 0.000 1.444 147 F CB -0.066 38.838 39.000 -0.161 0.000 1.111 147 F HN 0.095 nan 8.300 nan 0.000 0.580 148 L N -1.044 120.234 121.223 0.092 0.000 2.408 148 L HA 0.132 4.477 4.340 0.009 0.000 0.215 148 L C 0.732 177.597 176.870 -0.008 0.000 1.081 148 L CA 0.067 54.923 54.840 0.027 0.000 0.840 148 L CB 0.041 42.102 42.059 0.004 0.000 1.002 148 L HN -0.094 nan 8.230 nan 0.000 0.468 149 L N 1.217 122.427 121.223 -0.021 0.000 2.462 149 L HA -0.011 4.335 4.340 0.009 0.000 0.272 149 L C 1.259 178.116 176.870 -0.021 0.000 1.166 149 L CA 0.263 55.085 54.840 -0.030 0.000 0.880 149 L CB 1.006 43.043 42.059 -0.037 0.000 1.142 149 L HN 0.190 nan 8.230 nan 0.000 0.473 150 K N 2.151 122.535 120.400 -0.026 0.000 2.097 150 K HA -0.163 4.162 4.320 0.009 0.000 0.205 150 K C 1.380 177.961 176.600 -0.032 0.000 1.050 150 K CA 1.274 57.543 56.287 -0.030 0.000 0.938 150 K CB 0.165 32.648 32.500 -0.028 0.000 0.718 150 K HN 0.529 nan 8.250 nan 0.000 0.442 151 E N 0.452 120.636 120.200 -0.027 0.000 2.338 151 E HA -0.096 4.260 4.350 0.009 0.000 0.197 151 E C 0.618 177.206 176.600 -0.020 0.000 1.007 151 E CA 0.566 56.950 56.400 -0.026 0.000 0.849 151 E CB 0.134 29.818 29.700 -0.026 0.000 0.774 151 E HN 0.027 nan 8.360 nan 0.000 0.506 152 L N 0.400 121.618 121.223 -0.008 0.000 2.791 152 L HA 0.159 4.505 4.340 0.009 0.000 0.239 152 L C 0.190 177.055 176.870 -0.009 0.000 1.203 152 L CA 0.134 54.992 54.840 0.031 0.000 1.002 152 L CB -0.124 41.980 42.059 0.075 0.000 1.295 152 L HN -0.174 nan 8.230 nan 0.000 0.504 153 K N 0.016 120.366 120.400 -0.083 0.000 2.316 153 K HA 0.442 4.768 4.320 0.009 0.000 0.289 153 K C 1.142 177.602 176.600 -0.233 0.000 1.070 153 K CA 0.695 56.874 56.287 -0.180 0.000 0.928 153 K CB 0.209 32.634 32.500 -0.125 0.000 1.039 153 K HN 0.222 nan 8.250 nan 0.000 0.480 154 G N 3.773 112.321 108.800 -0.419 0.000 2.143 154 G HA2 -0.218 3.748 3.960 0.009 0.000 0.249 154 G HA3 -0.218 3.748 3.960 0.009 0.000 0.249 154 G C 0.548 175.287 174.900 -0.269 0.000 0.981 154 G CA 0.054 44.944 45.100 -0.351 0.000 0.665 154 G HN 0.624 nan 8.290 nan 0.000 0.528 155 K N -0.616 119.635 120.400 -0.247 0.000 2.404 155 K HA 0.330 4.656 4.320 0.009 0.000 0.194 155 K C 0.571 177.218 176.600 0.078 0.000 1.023 155 K CA 0.786 57.057 56.287 -0.027 0.000 1.094 155 K CB 0.010 32.561 32.500 0.085 0.000 0.841 155 K HN 0.811 nan 8.250 nan 0.000 0.523 156 F N -0.236 119.662 119.950 -0.087 0.000 2.668 156 F HA 0.554 5.132 4.527 0.084 0.000 0.309 156 F C -2.909 172.867 175.800 -0.041 0.000 1.117 156 F CA -2.914 55.045 58.000 -0.067 0.000 0.951 156 F CB 0.265 39.191 39.000 -0.122 0.000 1.323 156 F HN -0.266 nan 8.300 nan 0.000 0.451 157 P HA 0.098 nan 4.420 nan 0.000 0.272 157 P C -0.917 176.447 177.300 0.107 0.000 1.230 157 P CA -0.138 63.055 63.100 0.154 0.000 0.788 157 P CB 0.802 32.728 31.700 0.376 0.000 0.949 158 D N 0.788 121.194 120.400 0.011 0.000 2.382 158 D HA 0.101 4.747 4.640 0.009 0.000 0.259 158 D C 0.080 176.230 176.300 -0.250 0.000 1.224 158 D CA 0.156 54.121 54.000 -0.059 0.000 0.894 158 D CB 0.882 41.660 40.800 -0.036 0.000 1.127 158 D HN 0.041 nan 8.370 nan 0.000 0.487 159 V N 5.284 125.110 119.914 -0.146 0.000 2.530 159 V HA 0.124 4.249 4.120 0.009 0.000 0.282 159 V C -1.946 174.121 176.094 -0.046 0.000 1.048 159 V CA -1.582 60.506 62.300 -0.354 0.000 0.997 159 V CB 1.085 32.983 31.823 0.125 0.000 0.987 159 V HN 0.351 nan 8.190 nan 0.000 0.477 160 P HA 0.172 nan 4.420 nan 0.000 0.258 160 P C 0.874 178.203 177.300 0.049 0.000 1.187 160 P CA 1.507 64.602 63.100 -0.008 0.000 0.767 160 P CB 0.263 31.983 31.700 0.032 0.000 0.770 161 G N 2.211 111.012 108.800 0.001 0.000 2.176 161 G HA2 -0.272 3.693 3.960 0.009 0.000 0.232 161 G HA3 -0.272 3.693 3.960 0.009 0.000 0.232 161 G C 0.289 175.014 174.900 -0.291 0.000 0.986 161 G CA -0.501 44.520 45.100 -0.131 0.000 0.643 161 G HN 0.451 nan 8.290 nan 0.000 0.522 162 F N 1.841 121.847 119.950 0.093 0.000 2.791 162 F HA 0.303 4.861 4.527 0.050 0.000 0.308 162 F C 1.999 177.703 175.800 -0.161 0.000 1.138 162 F CA 0.451 58.393 58.000 -0.097 0.000 1.294 162 F CB 0.723 39.742 39.000 0.032 0.000 0.975 162 F HN 0.199 nan 8.300 nan 0.000 0.512 163 S N 0.235 115.975 115.700 0.066 0.000 2.387 163 S HA -0.165 4.310 4.470 0.009 0.000 0.226 163 S C 1.908 176.529 174.600 0.035 0.000 1.026 163 S CA 0.698 58.935 58.200 0.062 0.000 0.972 163 S CB -0.819 62.443 63.200 0.103 0.000 0.814 163 S HN 0.684 nan 8.310 nan 0.000 0.477 164 W N 2.408 123.730 121.300 0.036 0.000 2.525 164 W HA 0.258 4.925 4.660 0.011 0.000 0.259 164 W C -0.238 176.321 176.519 0.066 0.000 1.253 164 W CA -0.275 57.088 57.345 0.029 0.000 1.262 164 W CB -1.083 28.372 29.460 -0.008 0.000 1.122 164 W HN -0.020 nan 8.180 nan 0.000 0.607 165 V N 3.452 122.847 119.914 -0.865 0.000 2.521 165 V HA 0.102 4.228 4.120 0.009 0.000 0.286 165 V C 0.250 176.203 176.094 -0.236 0.000 1.034 165 V CA 0.762 62.614 62.300 -0.748 0.000 1.045 165 V CB 0.780 32.212 31.823 -0.652 0.000 0.974 165 V HN -0.022 nan 8.190 nan 0.000 0.480 166 T N 7.468 121.940 114.554 -0.136 0.000 2.833 166 T HA 0.341 4.696 4.350 0.009 0.000 0.297 166 T C -2.489 172.189 174.700 -0.037 0.000 1.015 166 T CA -1.175 60.894 62.100 -0.052 0.000 0.963 166 T CB 1.394 70.260 68.868 -0.004 0.000 0.955 166 T HN 0.430 nan 8.240 nan 0.000 0.449 167 P HA -0.012 nan 4.420 nan 0.000 0.253 167 P C 0.871 178.161 177.300 -0.016 0.000 1.159 167 P CA -0.023 63.064 63.100 -0.022 0.000 0.779 167 P CB -0.054 31.627 31.700 -0.031 0.000 0.745 168 C N 3.865 123.159 119.300 -0.009 0.000 2.791 168 C HA 0.350 4.816 4.460 0.009 0.000 0.288 168 C C 0.922 175.904 174.990 -0.014 0.000 1.271 168 C CA -0.296 58.718 59.018 -0.006 0.000 1.726 168 C CB -0.726 27.018 27.740 0.006 0.000 2.145 168 C HN 0.518 nan 8.230 nan 0.000 0.572 169 I N 1.733 122.292 120.570 -0.019 0.000 2.646 169 I HA 0.670 4.845 4.170 0.009 0.000 0.299 169 I C -0.321 175.780 176.117 -0.027 0.000 1.036 169 I CA -0.419 60.867 61.300 -0.023 0.000 1.074 169 I CB 1.660 39.645 38.000 -0.025 0.000 1.258 169 I HN 0.296 nan 8.210 nan 0.000 0.430 170 S N 4.128 119.814 115.700 -0.024 0.000 2.690 170 S HA 0.701 5.176 4.470 0.009 0.000 0.291 170 S C 1.269 175.859 174.600 -0.018 0.000 1.138 170 S CA -0.084 58.102 58.200 -0.023 0.000 1.013 170 S CB 1.600 64.787 63.200 -0.021 0.000 1.053 170 S HN 1.158 nan 8.310 nan 0.000 0.539 171 A N 1.553 124.365 122.820 -0.014 0.000 1.958 171 A HA -0.155 4.170 4.320 0.009 0.000 0.221 171 A C 1.959 179.567 177.584 0.040 0.000 1.178 171 A CA 2.043 54.081 52.037 0.000 0.000 0.642 171 A CB -1.040 17.960 19.000 0.000 0.000 0.816 171 A HN 0.759 nan 8.150 nan 0.000 0.453 172 K N 0.435 120.854 120.400 0.032 0.000 2.362 172 K HA -0.054 4.272 4.320 0.009 0.000 0.200 172 K C 0.280 176.897 176.600 0.028 0.000 1.046 172 K CA 1.138 57.450 56.287 0.041 0.000 0.952 172 K CB -0.101 32.376 32.500 -0.038 0.000 0.753 172 K HN 0.555 nan 8.250 nan 0.000 0.466 173 D N -0.327 120.086 120.400 0.023 0.000 2.427 173 D HA 0.117 4.762 4.640 0.009 0.000 0.224 173 D C -0.122 176.212 176.300 0.056 0.000 1.157 173 D CA 0.053 54.069 54.000 0.027 0.000 0.828 173 D CB 0.302 41.102 40.800 -0.001 0.000 0.974 173 D HN 0.164 nan 8.370 nan 0.000 0.498 174 I N 0.087 120.699 120.570 0.069 0.000 2.686 174 I HA 0.329 4.505 4.170 0.009 0.000 0.295 174 I C -1.720 174.387 176.117 -0.018 0.000 1.114 174 I CA -0.837 60.454 61.300 -0.015 0.000 1.038 174 I CB 2.481 40.370 38.000 -0.185 0.000 1.238 174 I HN -0.385 nan 8.210 nan 0.000 0.420 175 V N 6.950 126.836 119.914 -0.046 0.000 2.569 175 V HA 0.396 4.521 4.120 0.009 0.000 0.301 175 V C -1.176 174.926 176.094 0.014 0.000 1.044 175 V CA -0.526 61.775 62.300 0.003 0.000 0.874 175 V CB 1.703 33.593 31.823 0.112 0.000 1.002 175 V HN 0.520 nan 8.190 nan 0.000 0.424 176 Y N 4.623 125.062 120.300 0.231 0.000 2.320 176 Y HA 0.711 5.265 4.550 0.007 0.000 0.324 176 Y C 0.311 176.362 175.900 0.250 0.000 1.190 176 Y CA -0.827 57.427 58.100 0.256 0.000 1.215 176 Y CB 1.316 39.912 38.460 0.227 0.000 1.221 176 Y HN 0.414 nan 8.280 nan 0.000 0.486 177 I N 0.810 121.590 120.570 0.351 0.000 2.610 177 I HA 0.432 4.608 4.170 0.009 0.000 0.289 177 I C 0.396 176.569 176.117 0.093 0.000 1.163 177 I CA -0.320 61.087 61.300 0.178 0.000 1.044 177 I CB 2.272 40.274 38.000 0.003 0.000 1.251 177 I HN 0.762 nan 8.210 nan 0.000 0.424 178 G N 5.135 113.981 108.800 0.077 0.000 2.238 178 G HA2 -0.193 3.773 3.960 0.009 0.000 0.217 178 G HA3 -0.193 3.773 3.960 0.009 0.000 0.217 178 G C 0.311 175.200 174.900 -0.019 0.000 0.996 178 G CA -0.605 44.499 45.100 0.006 0.000 0.632 178 G HN 0.468 nan 8.290 nan 0.000 0.503 179 L N 0.879 122.097 121.223 -0.009 0.000 2.742 179 L HA 0.041 4.386 4.340 0.009 0.000 0.297 179 L C 1.822 178.631 176.870 -0.102 0.000 1.238 179 L CA 1.834 56.615 54.840 -0.098 0.000 0.895 179 L CB 0.147 42.109 42.059 -0.162 0.000 1.166 179 L HN 0.746 nan 8.230 nan 0.000 0.494 180 R N 0.568 120.988 120.500 -0.134 0.000 2.467 180 R HA 0.152 4.497 4.340 0.009 0.000 0.253 180 R C -0.552 175.690 176.300 -0.097 0.000 0.910 180 R CA -0.386 55.651 56.100 -0.104 0.000 1.167 180 R CB 0.319 30.568 30.300 -0.084 0.000 1.748 180 R HN 0.529 nan 8.270 nan 0.000 0.465 181 D N 1.407 121.745 120.400 -0.103 0.000 2.346 181 D HA 0.301 4.947 4.640 0.009 0.000 0.255 181 D C -1.522 174.781 176.300 0.005 0.000 1.276 181 D CA -0.393 53.594 54.000 -0.023 0.000 0.941 181 D CB 1.909 42.748 40.800 0.064 0.000 1.199 181 D HN 0.049 nan 8.370 nan 0.000 0.537 182 V N 3.549 123.434 119.914 -0.047 0.000 2.487 182 V HA 0.382 4.508 4.120 0.009 0.000 0.298 182 V C 0.204 176.279 176.094 -0.031 0.000 1.028 182 V CA -0.993 61.277 62.300 -0.051 0.000 0.860 182 V CB 1.795 33.557 31.823 -0.102 0.000 0.991 182 V HN 0.445 nan 8.190 nan 0.000 0.427 183 D N 5.442 125.837 120.400 -0.009 0.000 2.363 183 D HA 0.152 4.798 4.640 0.009 0.000 0.240 183 D C -1.544 174.770 176.300 0.022 0.000 1.236 183 D CA -1.199 52.800 54.000 -0.001 0.000 0.927 183 D CB 0.951 41.750 40.800 -0.001 0.000 1.150 183 D HN 0.231 nan 8.370 nan 0.000 0.458 184 P HA -0.075 nan 4.420 nan 0.000 0.216 184 P C 1.398 178.753 177.300 0.092 0.000 1.153 184 P CA 1.442 64.572 63.100 0.050 0.000 0.848 184 P CB 0.105 31.812 31.700 0.012 0.000 0.787 185 G N 0.250 109.079 108.800 0.048 0.000 2.511 185 G HA2 -0.265 3.700 3.960 0.009 0.000 0.216 185 G HA3 -0.265 3.700 3.960 0.009 0.000 0.216 185 G C 1.414 176.377 174.900 0.105 0.000 1.218 185 G CA 0.855 45.991 45.100 0.060 0.000 0.788 185 G HN 0.257 nan 8.290 nan 0.000 0.560 186 E N -0.421 119.810 120.200 0.051 0.000 2.048 186 E HA -0.265 4.090 4.350 0.009 0.000 0.202 186 E C 2.190 178.817 176.600 0.045 0.000 1.021 186 E CA 1.231 57.642 56.400 0.019 0.000 0.825 186 E CB -0.501 29.182 29.700 -0.028 0.000 0.756 186 E HN 0.596 nan 8.360 nan 0.000 0.454 187 H N -0.218 118.835 119.070 -0.028 0.000 2.353 187 H HA -0.232 4.326 4.556 0.004 0.000 0.298 187 H C 2.153 177.499 175.328 0.030 0.000 1.103 187 H CA 2.001 58.027 56.048 -0.037 0.000 1.293 187 H CB -0.190 29.550 29.762 -0.037 0.000 1.372 187 H HN 0.225 nan 8.280 nan 0.000 0.501 188 Y N 1.508 121.779 120.300 -0.050 0.000 2.014 188 Y HA -0.302 4.249 4.550 0.001 0.000 0.270 188 Y C 2.816 178.646 175.900 -0.117 0.000 1.145 188 Y CA 2.174 60.218 58.100 -0.093 0.000 1.106 188 Y CB -0.873 37.572 38.460 -0.026 0.000 0.968 188 Y HN 0.145 nan 8.280 nan 0.000 0.484 189 I N 0.753 121.279 120.570 -0.074 0.000 2.091 189 I HA -0.379 3.797 4.170 0.009 0.000 0.240 189 I C 2.588 178.598 176.117 -0.177 0.000 1.046 189 I CA 2.566 63.781 61.300 -0.141 0.000 1.306 189 I CB -1.084 36.908 38.000 -0.013 0.000 1.018 189 I HN 0.520 nan 8.210 nan 0.000 0.404 190 I N -1.234 119.263 120.570 -0.121 0.000 2.850 190 I HA -0.194 3.981 4.170 0.009 0.000 0.266 190 I C 2.188 178.247 176.117 -0.096 0.000 1.257 190 I CA 1.430 62.697 61.300 -0.054 0.000 1.465 190 I CB -0.263 37.745 38.000 0.014 0.000 1.091 190 I HN 0.124 nan 8.210 nan 0.000 0.467 191 K N 0.880 121.123 120.400 -0.262 0.000 2.202 191 K HA 0.112 4.437 4.320 0.009 0.000 0.201 191 K C 2.059 178.503 176.600 -0.261 0.000 1.051 191 K CA 1.242 57.367 56.287 -0.269 0.000 0.977 191 K CB -0.411 31.839 32.500 -0.416 0.000 0.792 191 K HN 0.316 nan 8.250 nan 0.000 0.469 192 T N 1.966 116.289 114.554 -0.384 0.000 2.770 192 T HA -0.043 4.312 4.350 0.009 0.000 0.263 192 T C 1.532 176.114 174.700 -0.197 0.000 1.039 192 T CA 0.851 62.736 62.100 -0.359 0.000 1.142 192 T CB -0.030 68.496 68.868 -0.569 0.000 0.868 192 T HN -0.062 nan 8.240 nan 0.000 0.435 193 L N 0.787 121.914 121.223 -0.160 0.000 2.610 193 L HA 0.315 4.660 4.340 0.009 0.000 0.232 193 L C 1.720 178.555 176.870 -0.058 0.000 1.149 193 L CA 0.431 55.219 54.840 -0.087 0.000 0.872 193 L CB -1.273 40.749 42.059 -0.062 0.000 0.992 193 L HN 0.449 nan 8.230 nan 0.000 0.447 194 G N 0.558 109.315 108.800 -0.072 0.000 2.338 194 G HA2 -0.297 3.668 3.960 0.009 0.000 0.296 194 G HA3 -0.297 3.668 3.960 0.009 0.000 0.296 194 G C 0.383 175.264 174.900 -0.031 0.000 1.040 194 G CA 0.084 45.150 45.100 -0.057 0.000 1.004 194 G HN 0.319 nan 8.290 nan 0.000 0.509 195 I N -0.600 119.971 120.570 0.000 0.000 2.638 195 I HA 0.248 4.423 4.170 0.009 0.000 0.286 195 I C 0.791 176.872 176.117 -0.061 0.000 1.088 195 I CA -0.637 60.682 61.300 0.031 0.000 1.397 195 I CB 1.107 39.181 38.000 0.122 0.000 1.414 195 I HN 0.041 nan 8.210 nan 0.000 0.566 196 K N 6.543 126.843 120.400 -0.165 0.000 2.276 196 K HA 0.274 4.599 4.320 0.009 0.000 0.285 196 K C -1.169 175.336 176.600 -0.159 0.000 1.062 196 K CA -0.002 56.026 56.287 -0.430 0.000 0.918 196 K CB 0.242 32.188 32.500 -0.923 0.000 1.055 196 K HN 0.386 nan 8.250 nan 0.000 0.477 197 Y N 1.436 121.647 120.300 -0.148 0.000 2.644 197 Y HA 0.699 5.257 4.550 0.013 0.000 0.338 197 Y C -1.364 174.418 175.900 -0.195 0.000 1.119 197 Y CA -1.902 56.230 58.100 0.053 0.000 1.060 197 Y CB 1.024 39.571 38.460 0.145 0.000 1.294 197 Y HN 0.272 nan 8.280 nan 0.000 0.472 198 F N 1.719 121.872 119.950 0.338 0.000 2.824 198 F HA 0.471 5.002 4.527 0.006 0.000 0.375 198 F C 0.143 176.055 175.800 0.188 0.000 1.190 198 F CA -0.837 57.286 58.000 0.205 0.000 1.180 198 F CB 1.202 40.241 39.000 0.065 0.000 1.477 198 F HN 0.704 nan 8.300 nan 0.000 0.542 199 S N 1.725 117.609 115.700 0.307 0.000 2.596 199 S HA 0.146 4.622 4.470 0.009 0.000 0.260 199 S C 1.605 176.268 174.600 0.105 0.000 1.336 199 S CA -0.754 57.508 58.200 0.103 0.000 0.993 199 S CB 0.792 63.975 63.200 -0.028 0.000 0.923 199 S HN 0.455 nan 8.310 nan 0.000 0.567 200 M N 1.756 121.384 119.600 0.045 0.000 2.116 200 M HA -0.140 4.345 4.480 0.009 0.000 0.255 200 M C 2.575 178.907 176.300 0.052 0.000 1.075 200 M CA 2.466 57.792 55.300 0.043 0.000 1.087 200 M CB -2.666 29.942 32.600 0.014 0.000 1.340 200 M HN 1.068 nan 8.290 nan 0.000 0.402 201 T N -1.924 112.655 114.554 0.042 0.000 2.759 201 T HA -0.182 4.173 4.350 0.009 0.000 0.269 201 T C 1.652 176.391 174.700 0.064 0.000 1.042 201 T CA 1.788 63.913 62.100 0.042 0.000 1.140 201 T CB -0.286 68.600 68.868 0.030 0.000 0.864 201 T HN 0.286 nan 8.240 nan 0.000 0.455 202 E N 0.661 120.921 120.200 0.101 0.000 2.152 202 E HA 0.059 4.414 4.350 0.009 0.000 0.192 202 E C 2.294 178.991 176.600 0.161 0.000 0.983 202 E CA 0.603 57.080 56.400 0.129 0.000 0.818 202 E CB -0.407 29.383 29.700 0.149 0.000 0.758 202 E HN 0.463 nan 8.360 nan 0.000 0.467 203 V N 1.400 121.400 119.914 0.142 0.000 2.667 203 V HA -0.179 3.947 4.120 0.009 0.000 0.252 203 V C 1.319 177.444 176.094 0.051 0.000 1.065 203 V CA 1.573 63.929 62.300 0.093 0.000 1.083 203 V CB -0.348 31.513 31.823 0.063 0.000 0.692 203 V HN 0.214 nan 8.190 nan 0.000 0.468 204 D N 0.289 120.718 120.400 0.048 0.000 2.103 204 D HA -0.140 4.506 4.640 0.009 0.000 0.199 204 D C 2.139 178.455 176.300 0.027 0.000 0.978 204 D CA 1.281 55.299 54.000 0.030 0.000 0.829 204 D CB -0.053 40.763 40.800 0.027 0.000 0.981 204 D HN 0.420 nan 8.370 nan 0.000 0.464 205 K N 0.668 121.090 120.400 0.037 0.000 2.025 205 K HA -0.063 4.263 4.320 0.009 0.000 0.207 205 K C 2.127 178.747 176.600 0.033 0.000 1.049 205 K CA 0.849 57.154 56.287 0.031 0.000 0.933 205 K CB 0.020 32.539 32.500 0.033 0.000 0.714 205 K HN 0.091 nan 8.250 nan 0.000 0.438 206 L N -0.522 120.732 121.223 0.051 0.000 2.298 206 L HA 0.237 4.583 4.340 0.009 0.000 0.209 206 L C 0.670 177.549 176.870 0.015 0.000 1.084 206 L CA 0.253 55.122 54.840 0.048 0.000 0.816 206 L CB 0.080 42.197 42.059 0.098 0.000 0.967 206 L HN 0.489 nan 8.230 nan 0.000 0.460 207 G N 0.456 109.256 108.800 0.001 0.000 2.907 207 G HA2 -0.194 3.771 3.960 0.009 0.000 0.686 207 G HA3 -0.194 3.771 3.960 0.009 0.000 0.686 207 G C 0.034 174.885 174.900 -0.081 0.000 1.115 207 G CA -0.299 44.772 45.100 -0.048 0.000 0.760 207 G HN -0.015 nan 8.290 nan 0.000 0.620 208 I N 2.465 122.960 120.570 -0.126 0.000 2.315 208 I HA -0.041 4.134 4.170 0.009 0.000 0.251 208 I C 2.542 178.550 176.117 -0.181 0.000 1.125 208 I CA 3.239 64.450 61.300 -0.147 0.000 1.392 208 I CB -0.606 37.297 38.000 -0.161 0.000 1.065 208 I HN 0.976 nan 8.210 nan 0.000 0.424 209 G N -0.132 108.488 108.800 -0.299 0.000 2.446 209 G HA2 -0.363 3.602 3.960 0.009 0.000 0.217 209 G HA3 -0.363 3.602 3.960 0.009 0.000 0.217 209 G C 1.738 176.626 174.900 -0.020 0.000 1.168 209 G CA 1.091 46.061 45.100 -0.217 0.000 0.771 209 G HN 0.394 nan 8.290 nan 0.000 0.551 210 K N 0.143 120.521 120.400 -0.036 0.000 2.228 210 K HA 0.131 4.457 4.320 0.009 0.000 0.202 210 K C 2.379 178.965 176.600 -0.022 0.000 1.051 210 K CA 0.694 56.984 56.287 0.004 0.000 0.960 210 K CB -0.292 32.221 32.500 0.022 0.000 0.743 210 K HN 0.170 nan 8.250 nan 0.000 0.458 211 V N 0.824 120.678 119.914 -0.100 0.000 2.358 211 V HA -0.224 3.901 4.120 0.009 0.000 0.246 211 V C 2.244 178.039 176.094 -0.499 0.000 1.047 211 V CA 1.502 63.593 62.300 -0.349 0.000 1.035 211 V CB -0.430 31.148 31.823 -0.408 0.000 0.658 211 V HN 0.341 nan 8.190 nan 0.000 0.452 212 M N -0.587 118.830 119.600 -0.305 0.000 2.175 212 M HA -0.144 4.341 4.480 0.009 0.000 0.264 212 M C 2.100 178.227 176.300 -0.290 0.000 1.063 212 M CA 1.455 56.505 55.300 -0.416 0.000 1.119 212 M CB -1.201 31.308 32.600 -0.151 0.000 1.377 212 M HN 0.418 nan 8.290 nan 0.000 0.415 213 E N 0.243 120.418 120.200 -0.043 0.000 2.051 213 E HA -0.189 4.166 4.350 0.009 0.000 0.192 213 E C 1.925 178.568 176.600 0.072 0.000 0.991 213 E CA 1.233 57.681 56.400 0.081 0.000 0.799 213 E CB 0.074 29.825 29.700 0.085 0.000 0.748 213 E HN 0.549 nan 8.360 nan 0.000 0.449 214 E N -0.552 119.666 120.200 0.029 0.000 2.152 214 E HA -0.132 4.223 4.350 0.009 0.000 0.192 214 E C 2.182 178.869 176.600 0.145 0.000 0.983 214 E CA 1.511 57.989 56.400 0.130 0.000 0.818 214 E CB 0.021 29.883 29.700 0.270 0.000 0.758 214 E HN 0.372 nan 8.360 nan 0.000 0.467 215 T N -1.166 113.343 114.554 -0.076 0.000 2.942 215 T HA -0.055 4.300 4.350 0.009 0.000 0.265 215 T C 1.602 176.373 174.700 0.118 0.000 1.062 215 T CA 0.392 62.472 62.100 -0.034 0.000 1.139 215 T CB -0.252 68.413 68.868 -0.339 0.000 0.883 215 T HN -0.044 nan 8.240 nan 0.000 0.468 216 F N 2.850 122.836 119.950 0.060 0.000 2.407 216 F HA 0.179 4.712 4.527 0.010 0.000 0.299 216 F C 2.751 178.591 175.800 0.067 0.000 1.097 216 F CA 0.177 58.208 58.000 0.052 0.000 1.422 216 F CB -0.594 38.416 39.000 0.017 0.000 1.067 216 F HN 0.405 nan 8.300 nan 0.000 0.539 217 S N -2.101 113.762 115.700 0.272 0.000 2.535 217 S HA -0.055 4.421 4.470 0.009 0.000 0.214 217 S C 1.712 176.426 174.600 0.190 0.000 0.980 217 S CA -0.094 58.218 58.200 0.187 0.000 0.907 217 S CB -0.782 62.510 63.200 0.153 0.000 0.790 217 S HN 0.413 nan 8.310 nan 0.000 0.510 218 Y N 1.812 122.174 120.300 0.103 0.000 2.266 218 Y HA 0.398 4.953 4.550 0.008 0.000 0.294 218 Y C 1.760 177.702 175.900 0.070 0.000 1.127 218 Y CA 0.802 58.949 58.100 0.078 0.000 1.140 218 Y CB -0.232 38.282 38.460 0.090 0.000 1.071 218 Y HN 0.182 nan 8.280 nan 0.000 0.525 219 L N -0.143 121.179 121.223 0.165 0.000 2.313 219 L HA -0.036 4.309 4.340 0.009 0.000 0.214 219 L C 1.352 178.242 176.870 0.033 0.000 1.119 219 L CA 0.790 55.664 54.840 0.057 0.000 0.809 219 L CB -0.007 42.174 42.059 0.203 0.000 0.933 219 L HN 0.338 nan 8.230 nan 0.000 0.449 220 L N -2.225 119.044 121.223 0.077 0.000 2.920 220 L HA 0.227 4.572 4.340 0.009 0.000 0.257 220 L C 2.271 179.151 176.870 0.017 0.000 1.150 220 L CA 0.161 55.025 54.840 0.039 0.000 0.959 220 L CB 0.037 42.123 42.059 0.046 0.000 1.321 220 L HN 0.118 nan 8.230 nan 0.000 0.555 221 G N 0.693 109.508 108.800 0.025 0.000 2.505 221 G HA2 -0.280 3.686 3.960 0.009 0.000 0.220 221 G HA3 -0.280 3.686 3.960 0.009 0.000 0.220 221 G C 1.701 176.596 174.900 -0.008 0.000 1.145 221 G CA 0.861 45.971 45.100 0.017 0.000 0.761 221 G HN 0.227 nan 8.290 nan 0.000 0.571 222 R N -0.755 119.728 120.500 -0.029 0.000 2.041 222 R HA 0.168 4.513 4.340 0.009 0.000 0.221 222 R C 0.226 176.510 176.300 -0.026 0.000 1.196 222 R CA 0.600 56.681 56.100 -0.031 0.000 0.969 222 R CB 0.101 30.373 30.300 -0.047 0.000 0.858 222 R HN 0.049 nan 8.270 nan 0.000 0.444 223 K N 1.549 121.930 120.400 -0.031 0.000 2.221 223 K HA 0.259 4.584 4.320 0.009 0.000 0.258 223 K C -0.977 175.610 176.600 -0.022 0.000 0.944 223 K CA -0.795 55.478 56.287 -0.024 0.000 0.823 223 K CB 1.975 34.461 32.500 -0.023 0.000 1.113 223 K HN -0.197 nan 8.250 nan 0.000 0.431 224 K N 3.130 123.517 120.400 -0.021 0.000 2.312 224 K HA 0.190 4.515 4.320 0.009 0.000 0.287 224 K C 0.152 176.741 176.600 -0.019 0.000 1.062 224 K CA -0.196 56.075 56.287 -0.027 0.000 0.934 224 K CB 0.632 33.110 32.500 -0.036 0.000 1.027 224 K HN 0.540 nan 8.250 nan 0.000 0.478 225 R N 2.346 122.837 120.500 -0.016 0.000 2.836 225 R HA 0.580 4.925 4.340 0.009 0.000 0.269 225 R C -2.847 173.441 176.300 -0.019 0.000 1.010 225 R CA -2.454 53.638 56.100 -0.013 0.000 0.930 225 R CB 0.234 30.530 30.300 -0.006 0.000 1.218 225 R HN 0.223 nan 8.270 nan 0.000 0.473 226 P HA 0.080 nan 4.420 nan 0.000 0.264 226 P C -0.543 176.773 177.300 0.027 0.000 1.183 226 P CA 0.340 63.409 63.100 -0.051 0.000 0.763 226 P CB 0.386 31.979 31.700 -0.179 0.000 0.807 227 I N 3.120 123.744 120.570 0.091 0.000 2.339 227 I HA 0.212 4.387 4.170 0.009 0.000 0.290 227 I C 0.360 176.625 176.117 0.247 0.000 0.994 227 I CA -0.522 60.868 61.300 0.150 0.000 1.191 227 I CB 0.820 38.896 38.000 0.126 0.000 1.343 227 I HN 0.405 nan 8.210 nan 0.000 0.458 228 H N 6.772 125.959 119.070 0.195 0.000 2.581 228 H HA 0.413 4.973 4.556 0.007 0.000 0.308 228 H C -1.139 174.313 175.328 0.207 0.000 1.040 228 H CA -0.675 55.535 56.048 0.269 0.000 1.231 228 H CB 1.170 31.128 29.762 0.326 0.000 1.396 228 H HN 0.428 nan 8.280 nan 0.000 0.467 229 L N 4.872 126.021 121.223 -0.124 0.000 2.259 229 L HA 0.340 4.685 4.340 0.009 0.000 0.288 229 L C -0.463 176.356 176.870 -0.085 0.000 1.051 229 L CA 0.052 54.877 54.840 -0.025 0.000 0.824 229 L CB 0.861 42.923 42.059 0.006 0.000 1.206 229 L HN 0.553 nan 8.230 nan 0.000 0.429 230 S N 5.493 121.213 115.700 0.033 0.000 2.415 230 S HA 0.434 4.909 4.470 0.009 0.000 0.313 230 S C -0.798 173.701 174.600 -0.168 0.000 1.067 230 S CA -0.412 57.763 58.200 -0.042 0.000 1.099 230 S CB -0.291 62.845 63.200 -0.106 0.000 0.991 230 S HN 0.445 nan 8.310 nan 0.000 0.491 231 F N 4.367 124.182 119.950 -0.225 0.000 2.436 231 F HA 0.734 5.268 4.527 0.011 0.000 0.340 231 F C 0.173 175.781 175.800 -0.320 0.000 1.113 231 F CA -0.735 57.123 58.000 -0.238 0.000 1.022 231 F CB 1.357 40.256 39.000 -0.169 0.000 1.128 231 F HN 0.634 nan 8.300 nan 0.000 0.466 232 A N 4.488 127.226 122.820 -0.136 0.000 2.313 232 A HA 0.608 4.933 4.320 0.009 0.000 0.323 232 A C 0.063 177.751 177.584 0.173 0.000 1.133 232 A CA -0.478 51.464 52.037 -0.159 0.000 0.847 232 A CB 1.298 20.041 19.000 -0.428 0.000 1.308 232 A HN 0.698 nan 8.150 nan 0.000 0.475 233 V N 0.326 120.302 119.914 0.104 0.000 2.788 233 V HA -0.081 4.045 4.120 0.009 0.000 0.251 233 V C 1.519 177.695 176.094 0.137 0.000 1.068 233 V CA 2.293 64.695 62.300 0.171 0.000 1.090 233 V CB -0.647 31.235 31.823 0.098 0.000 0.710 233 V HN 1.038 nan 8.190 nan 0.000 0.467 234 D N -0.251 120.195 120.400 0.077 0.000 2.348 234 D HA 0.028 4.673 4.640 0.009 0.000 0.248 234 D C 1.597 177.898 176.300 0.001 0.000 1.142 234 D CA 0.882 54.923 54.000 0.069 0.000 0.904 234 D CB -0.282 40.593 40.800 0.125 0.000 0.901 234 D HN 0.347 nan 8.370 nan 0.000 0.523 235 G N -0.385 108.410 108.800 -0.009 0.000 2.744 235 G HA2 0.173 4.138 3.960 0.009 0.000 0.211 235 G HA3 0.173 4.138 3.960 0.009 0.000 0.211 235 G C 0.558 175.459 174.900 0.002 0.000 1.146 235 G CA -0.226 44.821 45.100 -0.088 0.000 0.787 235 G HN 0.264 nan 8.290 nan 0.000 0.534 236 L N 0.198 121.485 121.223 0.107 0.000 2.387 236 L HA 0.353 4.698 4.340 0.009 0.000 0.266 236 L C -0.015 176.981 176.870 0.209 0.000 1.059 236 L CA -1.088 53.861 54.840 0.182 0.000 0.801 236 L CB 1.099 43.307 42.059 0.248 0.000 1.223 236 L HN -0.022 nan 8.230 nan 0.000 0.456 237 D N 1.132 121.722 120.400 0.316 0.000 2.443 237 D HA 0.030 4.676 4.640 0.009 0.000 0.239 237 D C -1.819 174.567 176.300 0.142 0.000 1.136 237 D CA -1.246 52.873 54.000 0.198 0.000 0.879 237 D CB 1.839 42.749 40.800 0.183 0.000 1.195 237 D HN 0.185 nan 8.370 nan 0.000 0.443 238 P HA -0.110 nan 4.420 nan 0.000 0.223 238 P C 1.113 178.379 177.300 -0.056 0.000 1.144 238 P CA 0.584 63.696 63.100 0.018 0.000 0.783 238 P CB 0.276 31.978 31.700 0.004 0.000 0.771 239 V N -2.579 117.212 119.914 -0.205 0.000 3.444 239 V HA -0.090 4.036 4.120 0.009 0.000 0.271 239 V C 1.178 176.932 176.094 -0.566 0.000 1.188 239 V CA 1.513 63.559 62.300 -0.423 0.000 1.168 239 V CB -1.301 30.143 31.823 -0.631 0.000 0.810 239 V HN 0.077 nan 8.190 nan 0.000 0.500 240 F N -0.568 119.410 119.950 0.047 0.000 2.577 240 F HA 0.167 4.698 4.527 0.007 0.000 0.282 240 F C 1.417 177.258 175.800 0.067 0.000 0.957 240 F CA 0.562 58.602 58.000 0.067 0.000 1.168 240 F CB 0.101 39.181 39.000 0.134 0.000 0.958 240 F HN 0.103 nan 8.300 nan 0.000 0.702 241 T N -0.585 114.119 114.554 0.250 0.000 3.401 241 T HA 0.317 4.673 4.350 0.009 0.000 0.341 241 T C -2.129 172.632 174.700 0.100 0.000 1.674 241 T CA -1.772 60.425 62.100 0.163 0.000 1.600 241 T CB 1.068 70.040 68.868 0.173 0.000 0.974 241 T HN -0.100 nan 8.240 nan 0.000 0.672 242 P HA 0.139 nan 4.420 nan 0.000 0.221 242 P C 0.868 178.193 177.300 0.042 0.000 1.155 242 P CA 0.275 63.398 63.100 0.038 0.000 0.812 242 P CB -0.021 31.687 31.700 0.013 0.000 0.801 243 A N 0.892 123.739 122.820 0.044 0.000 3.052 243 A HA 0.353 4.678 4.320 0.009 0.000 0.266 243 A C 0.051 177.665 177.584 0.049 0.000 1.855 243 A CA 0.386 52.447 52.037 0.040 0.000 1.473 243 A CB -1.444 17.577 19.000 0.035 0.000 1.038 243 A HN 0.219 nan 8.150 nan 0.000 0.619 244 T N -1.655 112.932 114.554 0.056 0.000 2.883 244 T HA 0.541 4.897 4.350 0.009 0.000 0.301 244 T C 1.190 175.932 174.700 0.071 0.000 1.158 244 T CA -0.044 62.097 62.100 0.069 0.000 1.007 244 T CB 1.731 70.651 68.868 0.088 0.000 1.186 244 T HN 0.323 nan 8.240 nan 0.000 0.499 245 G N 0.177 109.027 108.800 0.085 0.000 2.551 245 G HA2 0.165 4.131 3.960 0.009 0.000 0.216 245 G HA3 0.165 4.131 3.960 0.009 0.000 0.216 245 G C 0.526 175.487 174.900 0.103 0.000 1.137 245 G CA 0.162 45.310 45.100 0.080 0.000 0.798 245 G HN 0.708 nan 8.290 nan 0.000 0.536 246 T N 2.562 117.202 114.554 0.143 0.000 3.516 246 T HA 0.324 4.679 4.350 0.009 0.000 0.245 246 T C -2.664 172.157 174.700 0.202 0.000 1.077 246 T CA -0.976 61.225 62.100 0.169 0.000 1.222 246 T CB 1.499 70.461 68.868 0.156 0.000 1.045 246 T HN 0.121 nan 8.240 nan 0.000 0.585 247 P HA 0.268 nan 4.420 nan 0.000 0.267 247 P C -0.680 176.666 177.300 0.077 0.000 1.200 247 P CA -0.071 63.084 63.100 0.091 0.000 0.772 247 P CB 1.131 32.868 31.700 0.063 0.000 0.855 248 V N 3.123 123.061 119.914 0.039 0.000 2.733 248 V HA 0.174 4.300 4.120 0.009 0.000 0.306 248 V C 0.571 176.666 176.094 0.003 0.000 1.084 248 V CA -1.020 61.289 62.300 0.015 0.000 0.905 248 V CB 1.986 33.795 31.823 -0.023 0.000 1.010 248 V HN 0.532 nan 8.190 nan 0.000 0.424 249 V N 1.328 121.244 119.914 0.003 0.000 2.924 249 V HA 0.793 4.918 4.120 0.009 0.000 0.305 249 V C 1.051 177.146 176.094 0.001 0.000 1.073 249 V CA 0.586 62.886 62.300 0.000 0.000 1.098 249 V CB 0.619 32.439 31.823 -0.005 0.000 1.000 249 V HN 2.087 nan 8.190 nan 0.000 0.484 250 G N 1.928 110.735 108.800 0.012 0.000 2.370 250 G HA2 0.106 4.072 3.960 0.009 0.000 0.268 250 G HA3 0.106 4.072 3.960 0.009 0.000 0.268 250 G C 0.253 175.171 174.900 0.030 0.000 1.122 250 G CA 0.044 45.157 45.100 0.020 0.000 0.963 250 G HN 1.792 nan 8.290 nan 0.000 0.500 251 G N -1.203 107.632 108.800 0.059 0.000 2.753 251 G HA2 0.761 4.726 3.960 0.009 0.000 0.285 251 G HA3 0.761 4.726 3.960 0.009 0.000 0.285 251 G C 0.458 175.422 174.900 0.107 0.000 1.344 251 G CA -1.259 43.881 45.100 0.066 0.000 1.050 251 G HN 0.739 nan 8.290 nan 0.000 0.532 252 L N 0.733 122.007 121.223 0.084 0.000 2.485 252 L HA 0.218 4.563 4.340 0.009 0.000 0.275 252 L C 1.247 178.184 176.870 0.111 0.000 1.207 252 L CA -0.172 54.709 54.840 0.069 0.000 0.855 252 L CB 0.927 43.000 42.059 0.025 0.000 1.114 252 L HN 0.454 nan 8.230 nan 0.000 0.485 253 S N 0.981 116.708 115.700 0.046 0.000 2.614 253 S HA 0.043 4.519 4.470 0.009 0.000 0.265 253 S C 0.835 175.130 174.600 -0.508 0.000 1.303 253 S CA -0.313 57.828 58.200 -0.099 0.000 1.000 253 S CB 0.496 63.706 63.200 0.016 0.000 0.935 253 S HN 0.524 nan 8.310 nan 0.000 0.551 254 Y N 2.847 122.296 120.300 -1.419 0.000 2.256 254 Y HA -0.097 4.458 4.550 0.009 0.000 0.288 254 Y C 2.251 177.920 175.900 -0.385 0.000 1.155 254 Y CA 1.862 59.413 58.100 -0.915 0.000 1.203 254 Y CB -0.055 37.823 38.460 -0.970 0.000 0.980 254 Y HN 0.670 nan 8.280 nan 0.000 0.530 255 R N 0.086 120.450 120.500 -0.227 0.000 2.073 255 R HA -0.119 4.227 4.340 0.009 0.000 0.229 255 R C 2.170 178.409 176.300 -0.101 0.000 1.120 255 R CA 1.789 57.818 56.100 -0.119 0.000 0.967 255 R CB -0.220 30.070 30.300 -0.017 0.000 0.862 255 R HN 0.467 nan 8.270 nan 0.000 0.436 256 E N -0.376 119.771 120.200 -0.090 0.000 2.106 256 E HA -0.092 4.264 4.350 0.009 0.000 0.192 256 E C 2.069 178.666 176.600 -0.004 0.000 0.984 256 E CA 0.934 57.321 56.400 -0.022 0.000 0.806 256 E CB -0.141 29.543 29.700 -0.028 0.000 0.750 256 E HN 0.460 nan 8.360 nan 0.000 0.458 257 G N 1.761 110.509 108.800 -0.086 0.000 2.514 257 G HA2 -0.275 3.690 3.960 0.009 0.000 0.217 257 G HA3 -0.275 3.690 3.960 0.009 0.000 0.217 257 G C 1.583 176.425 174.900 -0.097 0.000 1.198 257 G CA 0.674 45.754 45.100 -0.032 0.000 0.780 257 G HN 0.086 nan 8.290 nan 0.000 0.565 258 L N -1.117 119.946 121.223 -0.267 0.000 2.017 258 L HA -0.102 4.243 4.340 0.009 0.000 0.208 258 L C 2.604 179.412 176.870 -0.103 0.000 1.073 258 L CA 1.430 56.119 54.840 -0.251 0.000 0.745 258 L CB -0.554 41.304 42.059 -0.336 0.000 0.894 258 L HN 0.297 nan 8.230 nan 0.000 0.432 259 Y N 0.876 121.099 120.300 -0.128 0.000 2.151 259 Y HA -0.317 4.238 4.550 0.008 0.000 0.284 259 Y C 2.424 178.298 175.900 -0.043 0.000 1.166 259 Y CA 1.720 59.779 58.100 -0.069 0.000 1.163 259 Y CB -0.220 38.203 38.460 -0.063 0.000 0.974 259 Y HN 0.045 nan 8.280 nan 0.000 0.511 260 I N -0.497 120.098 120.570 0.041 0.000 2.163 260 I HA -0.367 3.809 4.170 0.009 0.000 0.243 260 I C 2.427 178.516 176.117 -0.047 0.000 1.085 260 I CA 2.074 63.368 61.300 -0.010 0.000 1.347 260 I CB -0.826 37.206 38.000 0.053 0.000 1.044 260 I HN 0.386 nan 8.210 nan 0.000 0.408 261 T N -2.225 112.294 114.554 -0.058 0.000 2.904 261 T HA -0.086 4.270 4.350 0.009 0.000 0.267 261 T C 1.588 176.222 174.700 -0.110 0.000 1.059 261 T CA 0.849 62.891 62.100 -0.098 0.000 1.137 261 T CB -0.335 68.418 68.868 -0.192 0.000 0.879 261 T HN 0.400 nan 8.240 nan 0.000 0.467 262 E N 0.783 120.889 120.200 -0.156 0.000 2.208 262 E HA -0.069 4.287 4.350 0.009 0.000 0.193 262 E C 2.275 178.810 176.600 -0.109 0.000 0.988 262 E CA 0.717 57.040 56.400 -0.129 0.000 0.828 262 E CB 0.022 29.617 29.700 -0.175 0.000 0.763 262 E HN 0.467 nan 8.360 nan 0.000 0.478 263 E N 0.413 120.495 120.200 -0.197 0.000 2.299 263 E HA -0.028 4.328 4.350 0.009 0.000 0.193 263 E C 1.968 178.650 176.600 0.136 0.000 0.998 263 E CA 0.400 56.766 56.400 -0.058 0.000 0.851 263 E CB 0.192 29.857 29.700 -0.059 0.000 0.795 263 E HN 0.355 nan 8.360 nan 0.000 0.492 264 I N 0.111 120.774 120.570 0.155 0.000 2.584 264 I HA -0.213 3.963 4.170 0.009 0.000 0.255 264 I C 2.271 178.399 176.117 0.020 0.000 1.145 264 I CA 0.532 61.929 61.300 0.163 0.000 1.462 264 I CB -0.164 37.928 38.000 0.153 0.000 1.102 264 I HN 0.049 nan 8.210 nan 0.000 0.433 265 Y N 2.298 122.540 120.300 -0.096 0.000 2.293 265 Y HA -0.158 4.397 4.550 0.008 0.000 0.291 265 Y C 2.212 178.073 175.900 -0.065 0.000 1.137 265 Y CA 1.415 59.461 58.100 -0.090 0.000 1.202 265 Y CB -0.231 38.169 38.460 -0.099 0.000 0.990 265 Y HN -0.042 nan 8.280 nan 0.000 0.537 266 K N -0.464 119.781 120.400 -0.260 0.000 2.283 266 K HA -0.105 4.220 4.320 0.009 0.000 0.202 266 K C 1.940 178.335 176.600 -0.341 0.000 1.048 266 K CA 1.534 57.617 56.287 -0.340 0.000 0.948 266 K CB -0.228 32.167 32.500 -0.175 0.000 0.742 266 K HN 0.533 nan 8.250 nan 0.000 0.458 267 T N -2.796 111.551 114.554 -0.344 0.000 3.055 267 T HA 0.043 4.399 4.350 0.009 0.000 0.265 267 T C 1.598 176.152 174.700 -0.245 0.000 1.111 267 T CA 0.645 62.533 62.100 -0.353 0.000 1.118 267 T CB -0.111 68.478 68.868 -0.464 0.000 0.909 267 T HN 0.310 nan 8.240 nan 0.000 0.501 268 G N 1.270 109.928 108.800 -0.237 0.000 2.200 268 G HA2 -0.259 3.706 3.960 0.009 0.000 0.267 268 G HA3 -0.259 3.706 3.960 0.009 0.000 0.267 268 G C 0.579 175.441 174.900 -0.063 0.000 0.993 268 G CA 0.705 45.715 45.100 -0.149 0.000 0.701 268 G HN 0.599 nan 8.290 nan 0.000 0.524 269 L N -0.758 120.421 121.223 -0.074 0.000 2.640 269 L HA 0.406 4.751 4.340 0.009 0.000 0.230 269 L C 1.241 178.124 176.870 0.021 0.000 1.123 269 L CA -0.628 54.190 54.840 -0.036 0.000 0.900 269 L CB 0.262 42.279 42.059 -0.070 0.000 1.146 269 L HN 0.272 nan 8.230 nan 0.000 0.484 270 L N -0.575 120.676 121.223 0.047 0.000 2.513 270 L HA -0.040 4.306 4.340 0.009 0.000 0.272 270 L C 1.058 178.006 176.870 0.130 0.000 1.187 270 L CA 0.961 55.852 54.840 0.086 0.000 0.895 270 L CB 1.118 43.215 42.059 0.064 0.000 1.147 270 L HN -0.057 nan 8.230 nan 0.000 0.483 271 S N 2.279 118.077 115.700 0.163 0.000 2.741 271 S HA 0.470 4.945 4.470 0.009 0.000 0.245 271 S C 0.369 175.011 174.600 0.070 0.000 1.083 271 S CA 0.314 58.622 58.200 0.180 0.000 0.873 271 S CB 0.152 63.532 63.200 0.299 0.000 0.814 271 S HN 0.854 nan 8.310 nan 0.000 0.476 272 G N 1.149 110.023 108.800 0.124 0.000 2.638 272 G HA2 0.666 4.631 3.960 0.009 0.000 0.302 272 G HA3 0.666 4.631 3.960 0.009 0.000 0.302 272 G C -1.960 172.787 174.900 -0.255 0.000 1.365 272 G CA -0.407 44.641 45.100 -0.087 0.000 0.987 272 G HN 0.329 nan 8.290 nan 0.000 0.495 273 L N 1.185 122.286 121.223 -0.203 0.000 2.409 273 L HA 0.597 4.943 4.340 0.009 0.000 0.262 273 L C -1.557 175.250 176.870 -0.105 0.000 0.992 273 L CA -0.929 53.804 54.840 -0.178 0.000 0.817 273 L CB 2.684 44.712 42.059 -0.052 0.000 1.350 273 L HN 0.402 nan 8.230 nan 0.000 0.411 274 D N 5.228 125.583 120.400 -0.074 0.000 2.620 274 D HA 0.372 5.018 4.640 0.009 0.000 0.252 274 D C -0.426 175.880 176.300 0.010 0.000 1.207 274 D CA -0.171 53.838 54.000 0.015 0.000 0.884 274 D CB 2.528 43.377 40.800 0.082 0.000 1.262 274 D HN 0.211 nan 8.370 nan 0.000 0.552 275 I N 3.537 124.106 120.570 -0.002 0.000 2.377 275 I HA 0.218 4.393 4.170 0.009 0.000 0.282 275 I C 0.070 176.181 176.117 -0.010 0.000 1.091 275 I CA -0.240 61.041 61.300 -0.032 0.000 1.207 275 I CB -0.147 37.820 38.000 -0.055 0.000 1.429 275 I HN 0.173 nan 8.210 nan 0.000 0.491 276 M N 3.535 123.107 119.600 -0.046 0.000 2.613 276 M HA 0.402 4.888 4.480 0.009 0.000 0.301 276 M C 1.035 177.297 176.300 -0.063 0.000 1.205 276 M CA -0.271 54.990 55.300 -0.065 0.000 0.950 276 M CB 0.850 33.348 32.600 -0.170 0.000 1.585 276 M HN 0.290 nan 8.290 nan 0.000 0.490 277 E N -1.243 118.955 120.200 -0.003 0.000 3.547 277 E HA -0.136 4.220 4.350 0.009 0.000 0.300 277 E C -0.636 175.993 176.600 0.047 0.000 0.857 277 E CA 0.394 56.819 56.400 0.041 0.000 1.039 277 E CB -2.076 27.645 29.700 0.035 0.000 1.524 277 E HN 0.535 nan 8.360 nan 0.000 0.457 278 V N 2.409 122.346 119.914 0.038 0.000 2.409 278 V HA 0.036 4.161 4.120 0.009 0.000 0.270 278 V C 0.788 176.906 176.094 0.041 0.000 1.019 278 V CA 0.178 62.502 62.300 0.039 0.000 1.066 278 V CB 0.499 32.340 31.823 0.030 0.000 1.021 278 V HN 0.127 nan 8.190 nan 0.000 0.476 279 N N 7.550 126.274 118.700 0.040 0.000 2.546 279 N HA 0.334 5.079 4.740 0.009 0.000 0.238 279 N C -1.889 173.637 175.510 0.027 0.000 0.984 279 N CA -2.030 51.040 53.050 0.032 0.000 0.935 279 N CB 2.377 40.883 38.487 0.031 0.000 1.122 279 N HN 0.188 nan 8.380 nan 0.000 0.510 280 P HA -0.102 nan 4.420 nan 0.000 0.215 280 P C 1.199 178.508 177.300 0.016 0.000 1.157 280 P CA 1.647 64.758 63.100 0.020 0.000 0.863 280 P CB 0.087 31.799 31.700 0.019 0.000 0.787 281 T N -3.216 111.346 114.554 0.013 0.000 3.051 281 T HA -0.049 4.306 4.350 0.009 0.000 0.269 281 T C 1.406 176.111 174.700 0.009 0.000 1.127 281 T CA 0.791 62.897 62.100 0.009 0.000 1.107 281 T CB -1.125 67.746 68.868 0.005 0.000 0.898 281 T HN 0.043 nan 8.240 nan 0.000 0.517 282 L N 0.992 122.223 121.223 0.013 0.000 2.611 282 L HA 0.388 4.733 4.340 0.009 0.000 0.229 282 L C 1.433 178.312 176.870 0.015 0.000 1.137 282 L CA -0.547 54.302 54.840 0.015 0.000 0.901 282 L CB -0.204 41.867 42.059 0.021 0.000 1.098 282 L HN 0.358 nan 8.230 nan 0.000 0.456 283 G N -0.400 108.408 108.800 0.014 0.000 2.390 283 G HA2 0.158 4.124 3.960 0.009 0.000 0.270 283 G HA3 0.158 4.124 3.960 0.009 0.000 0.270 283 G C 0.522 175.426 174.900 0.007 0.000 1.211 283 G CA -0.399 44.708 45.100 0.012 0.000 0.842 283 G HN 0.132 nan 8.290 nan 0.000 0.519 284 K N -0.198 120.204 120.400 0.004 0.000 2.432 284 K HA 0.048 4.373 4.320 0.009 0.000 0.196 284 K C 1.047 177.646 176.600 -0.001 0.000 1.038 284 K CA 0.979 57.267 56.287 0.000 0.000 0.986 284 K CB 0.172 32.671 32.500 -0.002 0.000 0.782 284 K HN 0.668 nan 8.250 nan 0.000 0.485 285 T N -4.061 110.493 114.554 -0.001 0.000 2.889 285 T HA 0.239 4.595 4.350 0.009 0.000 0.315 285 T C -2.706 171.994 174.700 0.000 0.000 1.291 285 T CA -1.836 60.263 62.100 -0.002 0.000 1.028 285 T CB 1.991 70.856 68.868 -0.005 0.000 1.235 285 T HN -0.329 nan 8.240 nan 0.000 0.491 286 P HA -0.111 nan 4.420 nan 0.000 0.218 286 P C 1.354 178.655 177.300 0.002 0.000 1.146 286 P CA 1.323 64.424 63.100 0.002 0.000 0.813 286 P CB 0.176 31.877 31.700 0.001 0.000 0.778 287 E N 1.105 121.304 120.200 -0.001 0.000 2.031 287 E HA -0.231 4.124 4.350 0.009 0.000 0.193 287 E C 1.764 178.364 176.600 -0.000 0.000 0.994 287 E CA 1.662 58.060 56.400 -0.003 0.000 0.800 287 E CB -1.186 28.510 29.700 -0.008 0.000 0.752 287 E HN 0.244 nan 8.360 nan 0.000 0.447 288 E N 0.215 120.416 120.200 0.000 0.000 2.160 288 E HA -0.162 4.193 4.350 0.009 0.000 0.195 288 E C 2.245 178.854 176.600 0.015 0.000 0.991 288 E CA 1.527 57.929 56.400 0.005 0.000 0.810 288 E CB -0.083 29.619 29.700 0.003 0.000 0.742 288 E HN 0.254 nan 8.360 nan 0.000 0.466 289 V N 1.202 121.124 119.914 0.013 0.000 2.283 289 V HA -0.215 3.911 4.120 0.009 0.000 0.243 289 V C 2.389 178.493 176.094 0.018 0.000 1.039 289 V CA 2.051 64.361 62.300 0.017 0.000 1.016 289 V CB -0.890 30.941 31.823 0.013 0.000 0.650 289 V HN 0.261 nan 8.190 nan 0.000 0.449 290 T N -0.179 114.382 114.554 0.012 0.000 2.570 290 T HA -0.301 4.055 4.350 0.009 0.000 0.266 290 T C 2.023 176.732 174.700 0.015 0.000 1.071 290 T CA 2.193 64.299 62.100 0.010 0.000 1.172 290 T CB -0.324 68.546 68.868 0.003 0.000 0.864 290 T HN 0.329 nan 8.240 nan 0.000 0.421 291 R N 0.168 120.677 120.500 0.014 0.000 2.154 291 R HA -0.198 4.148 4.340 0.009 0.000 0.236 291 R C 2.660 178.991 176.300 0.052 0.000 1.121 291 R CA 2.414 58.529 56.100 0.024 0.000 0.915 291 R CB -0.973 29.342 30.300 0.024 0.000 0.856 291 R HN 0.396 nan 8.270 nan 0.000 0.431 292 T N 0.577 115.166 114.554 0.058 0.000 2.570 292 T HA -0.204 4.151 4.350 0.009 0.000 0.266 292 T C 1.935 176.668 174.700 0.055 0.000 1.071 292 T CA 2.033 64.176 62.100 0.072 0.000 1.172 292 T CB -0.532 68.371 68.868 0.059 0.000 0.864 292 T HN 0.083 nan 8.240 nan 0.000 0.421 293 V N 2.361 122.297 119.914 0.036 0.000 2.250 293 V HA -0.270 3.856 4.120 0.009 0.000 0.250 293 V C 2.486 178.594 176.094 0.024 0.000 1.060 293 V CA 2.074 64.389 62.300 0.024 0.000 1.030 293 V CB -0.884 30.950 31.823 0.018 0.000 0.643 293 V HN 0.420 nan 8.190 nan 0.000 0.445 294 N N 0.248 118.965 118.700 0.029 0.000 2.094 294 N HA -0.174 4.572 4.740 0.009 0.000 0.191 294 N C 1.996 177.548 175.510 0.069 0.000 1.023 294 N CA 2.114 55.184 53.050 0.033 0.000 0.857 294 N CB -0.588 37.910 38.487 0.018 0.000 1.013 294 N HN 0.739 nan 8.380 nan 0.000 0.426 295 T N -2.630 111.991 114.554 0.111 0.000 3.067 295 T HA 0.241 4.597 4.350 0.009 0.000 0.261 295 T C 1.719 176.439 174.700 0.032 0.000 1.110 295 T CA 0.781 63.011 62.100 0.216 0.000 1.113 295 T CB -0.072 69.007 68.868 0.351 0.000 0.917 295 T HN 0.136 nan 8.240 nan 0.000 0.499 296 A N 0.691 123.505 122.820 -0.009 0.000 1.970 296 A HA 0.290 4.615 4.320 0.009 0.000 0.216 296 A C 2.448 179.967 177.584 -0.108 0.000 1.170 296 A CA 0.956 52.938 52.037 -0.092 0.000 0.645 296 A CB -0.609 18.362 19.000 -0.048 0.000 0.816 296 A HN 0.416 nan 8.150 nan 0.000 0.447 297 V N -0.264 119.620 119.914 -0.051 0.000 2.407 297 V HA -0.144 3.981 4.120 0.009 0.000 0.245 297 V C 3.032 179.088 176.094 -0.065 0.000 1.041 297 V CA 1.661 63.934 62.300 -0.045 0.000 1.040 297 V CB -0.986 30.829 31.823 -0.012 0.000 0.671 297 V HN 0.569 nan 8.190 nan 0.000 0.455 298 A N -0.025 122.770 122.820 -0.041 0.000 1.883 298 A HA -0.185 4.141 4.320 0.009 0.000 0.217 298 A C 2.217 179.696 177.584 -0.176 0.000 1.186 298 A CA 1.876 53.880 52.037 -0.056 0.000 0.624 298 A CB -0.617 18.421 19.000 0.063 0.000 0.822 298 A HN 0.478 nan 8.150 nan 0.000 0.444 299 L N -0.616 120.452 121.223 -0.260 0.000 2.012 299 L HA -0.223 4.122 4.340 0.009 0.000 0.210 299 L C 2.873 179.528 176.870 -0.359 0.000 1.073 299 L CA 1.947 56.550 54.840 -0.395 0.000 0.748 299 L CB -1.163 40.520 42.059 -0.627 0.000 0.891 299 L HN 0.413 nan 8.230 nan 0.000 0.431 300 T N 0.471 114.853 114.554 -0.287 0.000 2.580 300 T HA -0.231 4.125 4.350 0.009 0.000 0.265 300 T C 1.933 176.503 174.700 -0.217 0.000 1.063 300 T CA 1.484 63.446 62.100 -0.231 0.000 1.170 300 T CB -0.541 68.273 68.868 -0.090 0.000 0.863 300 T HN 0.198 nan 8.240 nan 0.000 0.418 301 L N 1.072 122.227 121.223 -0.113 0.000 2.137 301 L HA -0.166 4.180 4.340 0.009 0.000 0.213 301 L C 2.842 179.599 176.870 -0.190 0.000 1.085 301 L CA 1.191 55.983 54.840 -0.080 0.000 0.760 301 L CB -0.685 41.338 42.059 -0.059 0.000 0.893 301 L HN 0.307 nan 8.230 nan 0.000 0.434 302 S N -1.049 114.504 115.700 -0.245 0.000 2.406 302 S HA -0.160 4.316 4.470 0.009 0.000 0.228 302 S C 2.041 176.422 174.600 -0.365 0.000 1.020 302 S CA 1.042 59.078 58.200 -0.273 0.000 0.965 302 S CB -0.234 62.823 63.200 -0.240 0.000 0.798 302 S HN 0.529 nan 8.310 nan 0.000 0.488 303 C N 0.804 119.810 119.300 -0.490 0.000 2.422 303 C HA 0.129 4.594 4.460 0.009 0.000 0.286 303 C C 0.914 175.391 174.990 -0.855 0.000 1.412 303 C CA 0.236 58.843 59.018 -0.686 0.000 1.786 303 C CB -1.660 25.470 27.740 -1.018 0.000 1.835 303 C HN 0.612 nan 8.230 nan 0.000 0.533 304 F N -0.127 119.602 119.950 -0.370 0.000 2.881 304 F HA 0.474 5.006 4.527 0.009 0.000 0.343 304 F C 1.328 176.712 175.800 -0.694 0.000 1.233 304 F CA 0.269 57.965 58.000 -0.506 0.000 1.262 304 F CB -0.241 38.407 39.000 -0.587 0.000 0.980 304 F HN 0.219 nan 8.300 nan 0.000 0.506 305 G N -0.410 107.588 108.800 -1.336 0.000 2.561 305 G HA2 -0.251 3.715 3.960 0.009 0.000 0.203 305 G HA3 -0.251 3.715 3.960 0.009 0.000 0.203 305 G C 0.421 175.021 174.900 -0.500 0.000 1.101 305 G CA -0.277 44.098 45.100 -1.209 0.000 0.711 305 G HN 0.175 nan 8.290 nan 0.000 0.511 306 T N 3.419 117.798 114.554 -0.292 0.000 2.778 306 T HA 0.389 4.745 4.350 0.009 0.000 0.282 306 T C 0.297 174.913 174.700 -0.140 0.000 0.983 306 T CA 0.896 62.901 62.100 -0.158 0.000 1.193 306 T CB 0.677 69.479 68.868 -0.109 0.000 0.938 306 T HN 0.515 nan 8.240 nan 0.000 0.523 307 K N 2.373 122.724 120.400 -0.082 0.000 2.156 307 K HA 0.368 4.694 4.320 0.009 0.000 0.250 307 K C 1.194 177.780 176.600 -0.022 0.000 0.955 307 K CA -1.009 55.252 56.287 -0.042 0.000 0.855 307 K CB 1.525 34.021 32.500 -0.007 0.000 1.101 307 K HN 0.401 nan 8.250 nan 0.000 0.434 308 R N 1.185 121.680 120.500 -0.007 0.000 2.235 308 R HA -0.132 4.214 4.340 0.009 0.000 0.213 308 R C 1.670 177.980 176.300 0.018 0.000 1.059 308 R CA 1.268 57.374 56.100 0.011 0.000 0.997 308 R CB 0.045 30.361 30.300 0.026 0.000 0.884 308 R HN 0.728 nan 8.270 nan 0.000 0.462 309 E N 0.202 120.413 120.200 0.019 0.000 2.112 309 E HA 0.058 4.413 4.350 0.009 0.000 0.190 309 E C 0.711 177.321 176.600 0.016 0.000 0.979 309 E CA 0.734 57.148 56.400 0.023 0.000 0.814 309 E CB 0.237 29.955 29.700 0.030 0.000 0.762 309 E HN 0.177 nan 8.360 nan 0.000 0.460 310 G N -0.221 108.583 108.800 0.008 0.000 2.347 310 G HA2 0.157 4.123 3.960 0.009 0.000 0.321 310 G HA3 0.157 4.123 3.960 0.009 0.000 0.321 310 G C -1.918 172.977 174.900 -0.008 0.000 1.412 310 G CA -0.667 44.434 45.100 0.002 0.000 0.990 310 G HN 0.167 nan 8.290 nan 0.000 0.637 311 N N 0.233 118.925 118.700 -0.013 0.000 2.369 311 N HA 0.595 5.340 4.740 0.009 0.000 0.287 311 N C -0.774 174.737 175.510 0.003 0.000 1.067 311 N CA -0.991 52.036 53.050 -0.038 0.000 0.888 311 N CB 1.732 40.199 38.487 -0.033 0.000 1.616 311 N HN 0.808 nan 8.380 nan 0.000 0.482 312 H N -0.496 118.579 119.070 0.009 0.000 2.768 312 H HA 0.477 5.039 4.556 0.009 0.000 0.371 312 H C -1.117 174.300 175.328 0.149 0.000 1.151 312 H CA -0.939 55.134 56.048 0.041 0.000 1.165 312 H CB 1.756 31.502 29.762 -0.027 0.000 1.722 312 H HN 0.273 nan 8.280 nan 0.000 0.543 313 K N 2.989 123.631 120.400 0.405 0.000 2.379 313 K HA 0.212 4.538 4.320 0.009 0.000 0.284 313 K C -2.373 174.397 176.600 0.284 0.000 1.044 313 K CA -1.417 55.022 56.287 0.254 0.000 0.974 313 K CB 0.432 33.055 32.500 0.204 0.000 0.962 313 K HN 0.405 nan 8.250 nan 0.000 0.474 314 P HA -0.070 nan 4.420 nan 0.000 0.266 314 P C -0.718 176.640 177.300 0.096 0.000 1.193 314 P CA 0.611 63.794 63.100 0.138 0.000 0.770 314 P CB 0.456 32.194 31.700 0.063 0.000 0.836 315 E N -1.958 118.292 120.200 0.083 0.000 3.799 315 E HA -0.187 4.169 4.350 0.009 0.000 0.320 315 E C -0.479 176.105 176.600 -0.026 0.000 0.760 315 E CA 1.082 57.497 56.400 0.025 0.000 1.153 315 E CB -1.896 27.809 29.700 0.009 0.000 1.589 315 E HN 0.448 nan 8.360 nan 0.000 0.448 316 T N 1.196 115.720 114.554 -0.050 0.000 2.743 316 T HA 0.260 4.616 4.350 0.009 0.000 0.292 316 T C -0.469 174.040 174.700 -0.318 0.000 0.972 316 T CA -0.488 61.463 62.100 -0.248 0.000 0.967 316 T CB 1.048 69.653 68.868 -0.438 0.000 0.926 316 T HN 0.101 nan 8.240 nan 0.000 0.459 317 D N 2.076 122.334 120.400 -0.236 0.000 2.422 317 D HA 0.147 4.793 4.640 0.009 0.000 0.227 317 D C 0.271 176.463 176.300 -0.181 0.000 1.190 317 D CA -0.329 53.589 54.000 -0.137 0.000 0.905 317 D CB 0.236 40.992 40.800 -0.073 0.000 1.034 317 D HN 0.504 nan 8.370 nan 0.000 0.507 318 Y N 2.389 122.661 120.300 -0.048 0.000 2.680 318 Y HA 0.067 4.622 4.550 0.009 0.000 0.303 318 Y C 0.647 176.530 175.900 -0.028 0.000 1.166 318 Y CA 0.318 58.397 58.100 -0.036 0.000 1.344 318 Y CB -0.074 38.357 38.460 -0.048 0.000 1.002 318 Y HN 0.348 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.266 121.223 0.071 0.000 2.949 319 L HA 0.000 4.345 4.340 0.009 0.000 0.249 319 L CA 0.000 54.865 54.840 0.042 0.000 0.813 319 L CB 0.000 42.078 42.059 0.032 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502