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 1p8q_1_A 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 PIHLSFDVEG 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 0.000 176.632 176.600 0.053 0.000 0.988 6 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 6 K CB 0.000 32.528 32.500 0.046 0.000 1.064 7 P HA 0.515 nan 4.420 nan 0.000 0.290 7 P C -0.905 176.412 177.300 0.028 0.000 1.275 7 P CA -0.684 62.445 63.100 0.049 0.000 0.841 7 P CB 0.757 32.473 31.700 0.027 0.000 1.042 8 I N 1.982 122.522 120.570 -0.050 0.000 2.466 8 I HA 0.352 4.519 4.170 -0.005 0.000 0.289 8 I C 0.016 176.066 176.117 -0.111 0.000 1.026 8 I CA -0.551 60.636 61.300 -0.189 0.000 1.078 8 I CB 1.614 39.357 38.000 -0.429 0.000 1.249 8 I HN 0.417 nan 8.210 nan 0.000 0.429 9 E N 6.063 126.218 120.200 -0.076 0.000 2.185 9 E HA 0.480 4.827 4.350 -0.005 0.000 0.261 9 E C -1.282 175.310 176.600 -0.013 0.000 0.879 9 E CA -0.682 55.705 56.400 -0.022 0.000 0.756 9 E CB 1.456 31.164 29.700 0.013 0.000 1.152 9 E HN 0.349 nan 8.360 nan 0.000 0.416 10 I N 5.706 126.278 120.570 0.003 0.000 2.352 10 I HA 0.223 4.390 4.170 -0.005 0.000 0.290 10 I C -0.397 175.745 176.117 0.041 0.000 1.036 10 I CA 0.089 61.399 61.300 0.017 0.000 1.336 10 I CB 0.907 38.915 38.000 0.014 0.000 1.407 10 I HN 0.506 nan 8.210 nan 0.000 0.497 11 I N 6.323 126.905 120.570 0.020 0.000 2.420 11 I HA 0.396 4.563 4.170 -0.005 0.000 0.282 11 I C 0.637 176.776 176.117 0.037 0.000 1.019 11 I CA -0.506 60.794 61.300 -0.000 0.000 1.130 11 I CB 1.416 39.359 38.000 -0.095 0.000 1.262 11 I HN 0.637 nan 8.210 nan 0.000 0.454 12 G N 4.508 113.342 108.800 0.055 0.000 2.380 12 G HA2 0.516 4.472 3.960 -0.005 0.000 0.262 12 G HA3 0.516 4.472 3.960 -0.005 0.000 0.262 12 G C -0.073 174.896 174.900 0.114 0.000 1.243 12 G CA -0.310 44.835 45.100 0.075 0.000 0.865 12 G HN 0.748 nan 8.290 nan 0.000 0.513 13 A N 4.943 127.878 122.820 0.192 0.000 2.802 13 A HA 0.639 4.956 4.320 -0.005 0.000 0.344 13 A C -2.283 175.571 177.584 0.451 0.000 1.215 13 A CA -1.364 50.904 52.037 0.385 0.000 0.821 13 A CB 1.267 20.476 19.000 0.348 0.000 1.099 13 A HN 0.378 nan 8.150 nan 0.000 0.479 14 P HA 0.077 nan 4.420 nan 0.000 0.235 14 P C -0.798 176.778 177.300 0.460 0.000 1.670 14 P CA 0.764 64.080 63.100 0.360 0.000 1.017 14 P CB -0.746 31.107 31.700 0.256 0.000 1.945 15 F N 0.958 121.001 119.950 0.155 0.000 2.556 15 F HA 0.474 4.997 4.527 -0.006 0.000 0.327 15 F C 1.047 176.849 175.800 0.003 0.000 1.059 15 F CA -0.444 57.553 58.000 -0.005 0.000 0.953 15 F CB 1.811 40.619 39.000 -0.321 0.000 1.227 15 F HN -0.040 nan 8.300 nan 0.000 0.478 16 S N 0.779 115.946 115.700 -0.888 0.000 2.760 16 S HA 0.142 4.609 4.470 -0.005 0.000 0.263 16 S C 0.658 174.860 174.600 -0.663 0.000 1.007 16 S CA -0.426 57.447 58.200 -0.544 0.000 1.358 16 S CB -0.115 62.926 63.200 -0.265 0.000 1.228 16 S HN 0.522 nan 8.310 nan 0.000 0.684 17 K N 2.429 122.107 120.400 -1.204 0.000 2.574 17 K HA 0.262 4.579 4.320 -0.005 0.000 0.193 17 K C 1.742 178.192 176.600 -0.251 0.000 1.035 17 K CA 0.813 56.750 56.287 -0.583 0.000 0.982 17 K CB -0.855 31.415 32.500 -0.383 0.000 0.795 17 K HN 0.571 nan 8.250 nan 0.000 0.491 18 G N 0.241 108.913 108.800 -0.212 0.000 2.448 18 G HA2 -0.157 3.799 3.960 -0.005 0.000 0.218 18 G HA3 -0.157 3.799 3.960 -0.005 0.000 0.218 18 G C 0.143 174.940 174.900 -0.173 0.000 1.135 18 G CA 0.476 45.585 45.100 0.014 0.000 0.784 18 G HN 0.439 nan 8.290 nan 0.000 0.543 19 Q N -1.774 117.851 119.800 -0.292 0.000 2.482 19 Q HA 0.437 4.774 4.340 -0.005 0.000 0.286 19 Q C -2.378 173.478 176.000 -0.239 0.000 1.007 19 Q CA -1.665 53.886 55.803 -0.421 0.000 0.801 19 Q CB 1.593 29.814 28.738 -0.862 0.000 1.455 19 Q HN -0.077 nan 8.270 nan 0.000 0.398 20 P HA -0.200 nan 4.420 nan 0.000 0.216 20 P C -0.450 176.797 177.300 -0.088 0.000 1.150 20 P CA 1.060 64.095 63.100 -0.109 0.000 0.837 20 P CB 0.284 31.938 31.700 -0.077 0.000 0.786 21 R N 0.759 121.210 120.500 -0.083 0.000 2.449 21 R HA 0.368 4.705 4.340 -0.005 0.000 0.296 21 R C 0.961 177.227 176.300 -0.055 0.000 1.047 21 R CA -0.025 56.046 56.100 -0.050 0.000 1.018 21 R CB 0.282 30.568 30.300 -0.023 0.000 0.962 21 R HN 0.130 nan 8.270 nan 0.000 0.428 22 G N 0.201 108.976 108.800 -0.043 0.000 2.425 22 G HA2 0.470 4.427 3.960 -0.005 0.000 0.302 22 G HA3 0.470 4.427 3.960 -0.005 0.000 0.302 22 G C 0.657 175.543 174.900 -0.023 0.000 1.159 22 G CA 0.226 45.300 45.100 -0.043 0.000 0.865 22 G HN 0.676 nan 8.290 nan 0.000 0.515 23 G N -1.041 107.747 108.800 -0.019 0.000 2.796 23 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.198 23 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.198 23 G C 1.487 176.392 174.900 0.009 0.000 1.062 23 G CA 0.823 45.922 45.100 -0.001 0.000 0.752 23 G HN 1.523 nan 8.290 nan 0.000 0.487 24 V N 2.057 121.975 119.914 0.006 0.000 2.439 24 V HA -0.188 3.929 4.120 -0.005 0.000 0.253 24 V C 2.760 178.877 176.094 0.040 0.000 1.074 24 V CA 2.779 65.093 62.300 0.024 0.000 1.076 24 V CB -0.840 30.999 31.823 0.026 0.000 0.664 24 V HN 0.740 nan 8.190 nan 0.000 0.461 25 E N 2.007 122.225 120.200 0.030 0.000 2.204 25 E HA -0.268 4.079 4.350 -0.005 0.000 0.195 25 E C 1.820 178.464 176.600 0.073 0.000 0.990 25 E CA 1.493 57.936 56.400 0.072 0.000 0.821 25 E CB -0.517 29.222 29.700 0.065 0.000 0.750 25 E HN 0.665 nan 8.360 nan 0.000 0.477 26 K N 0.866 121.294 120.400 0.048 0.000 2.555 26 K HA 0.045 4.361 4.320 -0.005 0.000 0.193 26 K C 1.887 178.513 176.600 0.043 0.000 1.032 26 K CA 0.439 56.751 56.287 0.042 0.000 1.004 26 K CB -0.165 32.352 32.500 0.029 0.000 0.804 26 K HN 0.286 nan 8.250 nan 0.000 0.496 27 G N 2.951 111.782 108.800 0.050 0.000 2.639 27 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 27 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 27 G C -1.048 173.878 174.900 0.044 0.000 1.267 27 G CA 0.634 45.762 45.100 0.047 0.000 0.801 27 G HN 0.186 nan 8.290 nan 0.000 0.592 28 P HA -0.092 nan 4.420 nan 0.000 0.219 28 P C 1.942 179.265 177.300 0.037 0.000 1.144 28 P CA 1.876 65.006 63.100 0.049 0.000 0.806 28 P CB -0.110 31.631 31.700 0.068 0.000 0.771 29 A N -0.144 122.699 122.820 0.038 0.000 1.854 29 A HA -0.029 4.288 4.320 -0.005 0.000 0.214 29 A C 2.315 179.912 177.584 0.022 0.000 1.192 29 A CA 1.850 53.904 52.037 0.028 0.000 0.611 29 A CB -1.552 17.465 19.000 0.029 0.000 0.832 29 A HN 0.184 nan 8.150 nan 0.000 0.442 30 A N 0.089 122.923 122.820 0.023 0.000 1.865 30 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 30 A C 2.174 179.767 177.584 0.015 0.000 1.191 30 A CA 1.661 53.709 52.037 0.018 0.000 0.623 30 A CB -0.885 18.127 19.000 0.020 0.000 0.826 30 A HN 0.486 nan 8.150 nan 0.000 0.444 31 L N -1.061 120.171 121.223 0.015 0.000 2.051 31 L HA -0.281 4.056 4.340 -0.005 0.000 0.214 31 L C 2.923 179.799 176.870 0.009 0.000 1.076 31 L CA 1.870 56.716 54.840 0.009 0.000 0.758 31 L CB -0.612 41.451 42.059 0.008 0.000 0.890 31 L HN 0.386 nan 8.230 nan 0.000 0.433 32 R N 0.003 120.511 120.500 0.012 0.000 2.075 32 R HA -0.177 4.160 4.340 -0.005 0.000 0.232 32 R C 2.354 178.659 176.300 0.008 0.000 1.126 32 R CA 1.216 57.322 56.100 0.010 0.000 0.963 32 R CB -0.287 30.020 30.300 0.012 0.000 0.858 32 R HN 0.098 nan 8.270 nan 0.000 0.435 33 K N 1.137 121.542 120.400 0.009 0.000 2.103 33 K HA -0.089 4.227 4.320 -0.005 0.000 0.207 33 K C 1.653 178.258 176.600 0.007 0.000 1.048 33 K CA 1.645 57.937 56.287 0.008 0.000 0.930 33 K CB -0.305 32.201 32.500 0.009 0.000 0.716 33 K HN 0.177 nan 8.250 nan 0.000 0.444 34 A N -0.543 122.281 122.820 0.007 0.000 2.209 34 A HA 0.216 4.533 4.320 -0.005 0.000 0.212 34 A C 1.139 178.726 177.584 0.005 0.000 1.158 34 A CA 0.886 52.927 52.037 0.007 0.000 0.742 34 A CB -0.713 18.291 19.000 0.007 0.000 0.790 34 A HN 0.511 nan 8.150 nan 0.000 0.472 35 G N -1.183 107.620 108.800 0.004 0.000 2.248 35 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.252 35 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.252 35 G C 0.506 175.408 174.900 0.002 0.000 1.085 35 G CA 0.376 45.478 45.100 0.003 0.000 0.845 35 G HN 0.818 nan 8.290 nan 0.000 0.494 36 L N 0.091 121.315 121.223 0.002 0.000 2.017 36 L HA 0.030 4.367 4.340 -0.005 0.000 0.208 36 L C 2.770 179.640 176.870 -0.001 0.000 1.073 36 L CA 2.786 57.626 54.840 0.001 0.000 0.745 36 L CB -0.686 41.375 42.059 0.003 0.000 0.894 36 L HN 0.366 nan 8.230 nan 0.000 0.432 37 V N -0.272 119.640 119.914 -0.003 0.000 2.261 37 V HA -0.266 3.851 4.120 -0.005 0.000 0.246 37 V C 2.563 178.652 176.094 -0.009 0.000 1.047 37 V CA 1.841 64.136 62.300 -0.009 0.000 1.015 37 V CB -0.825 30.993 31.823 -0.007 0.000 0.642 37 V HN 0.386 nan 8.190 nan 0.000 0.446 38 E N 0.495 120.693 120.200 -0.004 0.000 2.097 38 E HA -0.226 4.121 4.350 -0.005 0.000 0.196 38 E C 2.183 178.783 176.600 -0.001 0.000 1.000 38 E CA 1.490 57.888 56.400 -0.002 0.000 0.804 38 E CB -0.353 29.347 29.700 0.000 0.000 0.740 38 E HN 0.584 nan 8.360 nan 0.000 0.454 39 K N 0.083 120.483 120.400 0.000 0.000 2.025 39 K HA -0.044 4.272 4.320 -0.005 0.000 0.207 39 K C 2.220 178.822 176.600 0.003 0.000 1.049 39 K CA 0.883 57.171 56.287 0.003 0.000 0.933 39 K CB -0.238 32.264 32.500 0.003 0.000 0.714 39 K HN 0.064 nan 8.250 nan 0.000 0.438 40 L N 1.418 122.639 121.223 -0.004 0.000 2.042 40 L HA -0.250 4.087 4.340 -0.005 0.000 0.210 40 L C 2.276 179.137 176.870 -0.016 0.000 1.076 40 L CA 1.483 56.313 54.840 -0.017 0.000 0.749 40 L CB -0.273 41.756 42.059 -0.051 0.000 0.893 40 L HN 0.172 nan 8.230 nan 0.000 0.432 41 K N -0.100 120.293 120.400 -0.012 0.000 2.103 41 K HA -0.213 4.104 4.320 -0.005 0.000 0.207 41 K C 1.689 178.295 176.600 0.011 0.000 1.048 41 K CA 1.396 57.681 56.287 -0.003 0.000 0.930 41 K CB -0.133 32.364 32.500 -0.005 0.000 0.716 41 K HN 0.398 nan 8.250 nan 0.000 0.444 42 E N 0.758 120.965 120.200 0.012 0.000 2.515 42 E HA -0.079 4.268 4.350 -0.005 0.000 0.201 42 E C 0.719 177.336 176.600 0.029 0.000 1.071 42 E CA 0.591 57.002 56.400 0.019 0.000 0.880 42 E CB -0.050 29.659 29.700 0.016 0.000 0.828 42 E HN 0.391 nan 8.360 nan 0.000 0.540 43 T N -1.604 112.976 114.554 0.043 0.000 2.880 43 T HA 0.104 4.451 4.350 -0.005 0.000 0.279 43 T C 0.835 175.591 174.700 0.093 0.000 0.990 43 T CA -0.849 61.297 62.100 0.078 0.000 0.938 43 T CB 1.256 70.201 68.868 0.128 0.000 1.206 43 T HN 0.115 nan 8.240 nan 0.000 0.573 44 E N -0.279 119.990 120.200 0.115 0.000 2.335 44 E HA 0.109 4.456 4.350 -0.005 0.000 0.191 44 E C -1.053 175.477 176.600 -0.117 0.000 1.150 44 E CA -0.364 56.034 56.400 -0.004 0.000 1.001 44 E CB -0.516 29.151 29.700 -0.054 0.000 1.127 44 E HN 0.603 nan 8.360 nan 0.000 0.462 45 Y N 0.141 120.410 120.300 -0.052 0.000 2.536 45 Y HA 0.318 4.864 4.550 -0.007 0.000 0.347 45 Y C 0.228 176.068 175.900 -0.099 0.000 1.000 45 Y CA -1.425 56.619 58.100 -0.094 0.000 1.051 45 Y CB 1.460 39.802 38.460 -0.196 0.000 1.259 45 Y HN -0.025 nan 8.280 nan 0.000 0.468 46 N N 1.446 120.189 118.700 0.071 0.000 2.422 46 N HA 0.291 5.028 4.740 -0.005 0.000 0.264 46 N C -1.320 174.185 175.510 -0.009 0.000 1.063 46 N CA -0.078 52.981 53.050 0.015 0.000 0.959 46 N CB 1.503 39.991 38.487 0.002 0.000 1.087 46 N HN 0.258 nan 8.380 nan 0.000 0.483 47 V N 3.265 123.164 119.914 -0.026 0.000 2.370 47 V HA 0.390 4.507 4.120 -0.005 0.000 0.279 47 V C 0.599 176.673 176.094 -0.032 0.000 1.029 47 V CA -0.691 61.578 62.300 -0.052 0.000 0.870 47 V CB 1.360 33.149 31.823 -0.057 0.000 0.984 47 V HN 0.451 nan 8.190 nan 0.000 0.451 48 R N 2.792 123.274 120.500 -0.029 0.000 2.439 48 R HA 0.321 4.658 4.340 -0.005 0.000 0.310 48 R C -1.338 174.966 176.300 0.006 0.000 0.955 48 R CA -0.571 55.524 56.100 -0.009 0.000 0.853 48 R CB 1.506 31.808 30.300 0.003 0.000 1.171 48 R HN 0.758 nan 8.270 nan 0.000 0.449 49 D N 2.481 122.885 120.400 0.006 0.000 2.380 49 D HA 0.016 4.653 4.640 -0.005 0.000 0.230 49 D C 0.754 177.081 176.300 0.044 0.000 1.154 49 D CA 0.005 54.020 54.000 0.024 0.000 0.859 49 D CB 0.730 41.534 40.800 0.007 0.000 1.045 49 D HN 0.607 nan 8.370 nan 0.000 0.495 50 H N 3.751 122.807 119.070 -0.022 0.000 2.547 50 H HA 0.081 4.634 4.556 -0.006 0.000 0.272 50 H C 0.879 176.189 175.328 -0.031 0.000 0.989 50 H CA 1.383 57.416 56.048 -0.025 0.000 1.214 50 H CB 0.385 30.134 29.762 -0.021 0.000 1.389 50 H HN 0.691 nan 8.280 nan 0.000 0.577 51 G N 0.650 109.516 108.800 0.110 0.000 2.582 51 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.222 51 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.222 51 G C -1.432 173.519 174.900 0.085 0.000 1.311 51 G CA -0.161 44.974 45.100 0.058 0.000 0.915 51 G HN 0.376 nan 8.290 nan 0.000 0.528 52 D N 0.922 121.339 120.400 0.029 0.000 2.392 52 D HA 0.548 5.185 4.640 -0.005 0.000 0.228 52 D C 1.024 177.266 176.300 -0.097 0.000 1.074 52 D CA -0.379 53.617 54.000 -0.006 0.000 0.838 52 D CB 0.999 41.797 40.800 -0.003 0.000 1.067 52 D HN 0.581 nan 8.370 nan 0.000 0.511 53 L N 1.388 122.496 121.223 -0.191 0.000 2.543 53 L HA 0.197 4.534 4.340 -0.005 0.000 0.285 53 L C 0.653 177.130 176.870 -0.655 0.000 1.236 53 L CA -0.104 54.464 54.840 -0.453 0.000 0.871 53 L CB 0.188 41.823 42.059 -0.706 0.000 1.121 53 L HN 0.365 nan 8.230 nan 0.000 0.501 54 A N 4.371 126.881 122.820 -0.517 0.000 2.256 54 A HA 0.611 4.928 4.320 -0.005 0.000 0.317 54 A C -0.728 176.623 177.584 -0.388 0.000 1.318 54 A CA -0.458 51.370 52.037 -0.347 0.000 0.894 54 A CB -0.053 18.853 19.000 -0.158 0.000 1.165 54 A HN 0.439 nan 8.150 nan 0.000 0.525 55 F N 2.348 122.314 119.950 0.027 0.000 2.410 55 F HA 0.386 4.910 4.527 -0.006 0.000 0.348 55 F C 0.816 176.632 175.800 0.026 0.000 1.106 55 F CA -0.640 57.363 58.000 0.006 0.000 1.163 55 F CB 1.448 40.468 39.000 0.034 0.000 1.129 55 F HN 0.452 nan 8.300 nan 0.000 0.516 56 V N 0.327 120.345 119.914 0.174 0.000 2.488 56 V HA 0.268 4.385 4.120 -0.005 0.000 0.277 56 V C -0.044 176.123 176.094 0.123 0.000 1.046 56 V CA -0.694 61.669 62.300 0.105 0.000 0.986 56 V CB 1.041 32.893 31.823 0.049 0.000 0.989 56 V HN 0.655 nan 8.190 nan 0.000 0.475 57 D N 4.001 124.470 120.400 0.115 0.000 2.339 57 D HA 0.236 4.873 4.640 -0.005 0.000 0.241 57 D C -0.080 176.268 176.300 0.079 0.000 1.183 57 D CA -0.105 53.964 54.000 0.115 0.000 0.859 57 D CB 1.790 42.655 40.800 0.109 0.000 1.067 57 D HN 0.565 nan 8.370 nan 0.000 0.484 58 V N 7.392 127.351 119.914 0.075 0.000 2.452 58 V HA 0.024 4.141 4.120 -0.005 0.000 0.286 58 V C -1.534 174.595 176.094 0.058 0.000 0.995 58 V CA -0.795 61.540 62.300 0.058 0.000 1.116 58 V CB 0.209 32.066 31.823 0.055 0.000 0.954 58 V HN 0.452 nan 8.190 nan 0.000 0.473 59 P HA 0.101 nan 4.420 nan 0.000 0.271 59 P C 0.152 177.480 177.300 0.047 0.000 1.216 59 P CA -0.158 62.969 63.100 0.045 0.000 0.776 59 P CB 0.298 32.020 31.700 0.037 0.000 0.881 60 N N 0.760 119.487 118.700 0.046 0.000 2.727 60 N HA -0.211 4.526 4.740 -0.005 0.000 0.251 60 N C -0.758 174.788 175.510 0.060 0.000 1.040 60 N CA 0.573 53.652 53.050 0.049 0.000 0.712 60 N CB -1.589 36.925 38.487 0.044 0.000 0.912 60 N HN 0.435 nan 8.380 nan 0.000 0.545 61 D N 0.215 120.656 120.400 0.067 0.000 2.483 61 D HA 0.216 4.852 4.640 -0.005 0.000 0.220 61 D C -0.572 175.784 176.300 0.092 0.000 1.173 61 D CA 0.020 54.070 54.000 0.084 0.000 0.964 61 D CB 0.112 40.966 40.800 0.091 0.000 1.046 61 D HN 0.280 nan 8.370 nan 0.000 0.517 62 S N 3.647 119.405 115.700 0.097 0.000 2.565 62 S HA 0.285 4.752 4.470 -0.005 0.000 0.276 62 S C -2.232 172.449 174.600 0.135 0.000 1.326 62 S CA -1.078 57.182 58.200 0.100 0.000 1.045 62 S CB 0.993 64.248 63.200 0.092 0.000 0.918 62 S HN 0.408 nan 8.310 nan 0.000 0.505 63 P HA 0.057 nan 4.420 nan 0.000 0.264 63 P C -0.637 176.771 177.300 0.180 0.000 1.229 63 P CA -0.121 63.063 63.100 0.139 0.000 0.780 63 P CB -0.098 31.652 31.700 0.083 0.000 0.808 64 F N 5.482 125.484 119.950 0.087 0.000 2.541 64 F HA 0.060 4.584 4.527 -0.005 0.000 0.347 64 F C 1.245 177.087 175.800 0.070 0.000 1.242 64 F CA 0.542 58.594 58.000 0.087 0.000 1.123 64 F CB -0.738 38.333 39.000 0.119 0.000 1.354 64 F HN 0.524 nan 8.300 nan 0.000 0.621 65 Q N 2.203 121.865 119.800 -0.231 0.000 1.622 65 Q HA -0.366 3.971 4.340 -0.005 0.000 0.329 65 Q C 1.229 177.188 176.000 -0.068 0.000 0.810 65 Q CA 1.976 57.644 55.803 -0.227 0.000 0.907 65 Q CB -1.445 27.062 28.738 -0.385 0.000 3.016 65 Q HN 0.646 nan 8.270 nan 0.000 0.630 66 I N 0.576 121.123 120.570 -0.039 0.000 2.731 66 I HA -0.003 4.164 4.170 -0.005 0.000 0.260 66 I C 0.717 176.873 176.117 0.064 0.000 1.138 66 I CA 0.249 61.556 61.300 0.011 0.000 1.461 66 I CB 0.420 38.423 38.000 0.004 0.000 1.128 66 I HN 0.166 nan 8.210 nan 0.000 0.438 67 V N 4.074 124.059 119.914 0.118 0.000 2.555 67 V HA -0.150 3.966 4.120 -0.005 0.000 0.299 67 V C 0.322 176.521 176.094 0.175 0.000 1.012 67 V CA 0.832 63.238 62.300 0.177 0.000 1.180 67 V CB -0.833 31.172 31.823 0.302 0.000 0.887 67 V HN 0.265 nan 8.190 nan 0.000 0.476 68 K N 4.694 125.173 120.400 0.131 0.000 2.110 68 K HA 0.397 4.714 4.320 -0.005 0.000 0.263 68 K C 0.606 177.290 176.600 0.140 0.000 0.975 68 K CA -0.814 55.542 56.287 0.115 0.000 0.895 68 K CB 0.641 33.178 32.500 0.062 0.000 1.060 68 K HN 0.664 nan 8.250 nan 0.000 0.448 69 N N 0.961 119.742 118.700 0.136 0.000 2.710 69 N HA -0.145 4.592 4.740 -0.005 0.000 0.249 69 N C -1.778 173.862 175.510 0.217 0.000 1.059 69 N CA 0.533 53.673 53.050 0.151 0.000 0.720 69 N CB -1.040 37.518 38.487 0.118 0.000 0.983 69 N HN 0.579 nan 8.380 nan 0.000 0.544 70 P HA -0.197 nan 4.420 nan 0.000 0.215 70 P C 1.300 178.775 177.300 0.292 0.000 1.153 70 P CA 1.407 64.751 63.100 0.407 0.000 0.853 70 P CB 0.101 32.021 31.700 0.367 0.000 0.788 71 R N -0.079 120.520 120.500 0.164 0.000 2.075 71 R HA -0.005 4.332 4.340 -0.005 0.000 0.232 71 R C 2.739 179.042 176.300 0.005 0.000 1.126 71 R CA 1.567 57.704 56.100 0.063 0.000 0.963 71 R CB -0.881 29.463 30.300 0.073 0.000 0.858 71 R HN 0.206 nan 8.270 nan 0.000 0.435 72 S N 0.529 116.272 115.700 0.072 0.000 2.368 72 S HA -0.077 4.390 4.470 -0.005 0.000 0.224 72 S C 2.084 176.683 174.600 -0.002 0.000 1.029 72 S CA 1.109 59.361 58.200 0.088 0.000 0.988 72 S CB -0.062 63.262 63.200 0.207 0.000 0.838 72 S HN 0.065 nan 8.310 nan 0.000 0.462 73 V N 1.437 121.397 119.914 0.076 0.000 2.667 73 V HA -0.036 4.081 4.120 -0.005 0.000 0.252 73 V C 2.453 178.306 176.094 -0.401 0.000 1.065 73 V CA 1.683 63.965 62.300 -0.030 0.000 1.083 73 V CB -1.124 30.883 31.823 0.307 0.000 0.692 73 V HN 0.585 nan 8.190 nan 0.000 0.468 74 G N -0.358 108.070 108.800 -0.620 0.000 2.464 74 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.217 74 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.217 74 G C 1.580 176.279 174.900 -0.334 0.000 1.138 74 G CA 0.682 45.254 45.100 -0.881 0.000 0.793 74 G HN 0.443 nan 8.290 nan 0.000 0.539 75 K N 1.103 121.315 120.400 -0.313 0.000 2.186 75 K HA 0.350 4.667 4.320 -0.005 0.000 0.202 75 K C 2.544 178.943 176.600 -0.334 0.000 1.052 75 K CA 1.148 57.266 56.287 -0.281 0.000 0.965 75 K CB -0.446 31.961 32.500 -0.155 0.000 0.746 75 K HN 0.096 nan 8.250 nan 0.000 0.457 76 A N 1.141 123.660 122.820 -0.502 0.000 1.873 76 A HA -0.139 4.178 4.320 -0.005 0.000 0.215 76 A C 1.960 179.231 177.584 -0.522 0.000 1.186 76 A CA 1.715 53.269 52.037 -0.805 0.000 0.616 76 A CB -0.667 17.141 19.000 -1.987 0.000 0.823 76 A HN 0.372 nan 8.150 nan 0.000 0.442 77 N N -0.499 117.945 118.700 -0.427 0.000 2.188 77 N HA -0.149 4.588 4.740 -0.005 0.000 0.184 77 N C 1.789 177.035 175.510 -0.440 0.000 1.018 77 N CA 1.415 54.370 53.050 -0.160 0.000 0.858 77 N CB -0.273 38.334 38.487 0.200 0.000 0.989 77 N HN 0.781 nan 8.380 nan 0.000 0.426 78 E N 1.296 120.934 120.200 -0.936 0.000 2.038 78 E HA -0.256 4.090 4.350 -0.005 0.000 0.195 78 E C 1.966 178.061 176.600 -0.842 0.000 1.000 78 E CA 1.277 56.595 56.400 -1.804 0.000 0.803 78 E CB -0.076 28.666 29.700 -1.597 0.000 0.750 78 E HN 0.340 nan 8.360 nan 0.000 0.448 79 Q N 0.113 119.634 119.800 -0.466 0.000 2.096 79 Q HA -0.211 4.126 4.340 -0.005 0.000 0.204 79 Q C 2.341 178.255 176.000 -0.143 0.000 0.982 79 Q CA 1.620 57.288 55.803 -0.224 0.000 0.850 79 Q CB -0.183 28.511 28.738 -0.073 0.000 0.901 79 Q HN 0.397 nan 8.270 nan 0.000 0.422 80 L N 0.808 121.979 121.223 -0.087 0.000 1.976 80 L HA -0.062 4.275 4.340 -0.005 0.000 0.209 80 L C 2.344 179.185 176.870 -0.049 0.000 1.071 80 L CA 2.404 57.233 54.840 -0.018 0.000 0.746 80 L CB -1.227 40.864 42.059 0.054 0.000 0.890 80 L HN 0.252 nan 8.230 nan 0.000 0.432 81 A N -0.243 122.538 122.820 -0.066 0.000 1.971 81 A HA -0.276 4.041 4.320 -0.005 0.000 0.222 81 A C 2.449 180.022 177.584 -0.019 0.000 1.182 81 A CA 2.524 54.570 52.037 0.014 0.000 0.649 81 A CB -1.367 17.681 19.000 0.081 0.000 0.818 81 A HN 0.701 nan 8.150 nan 0.000 0.458 82 A N -0.780 121.980 122.820 -0.099 0.000 1.855 82 A HA 0.012 4.329 4.320 -0.005 0.000 0.215 82 A C 2.227 179.783 177.584 -0.048 0.000 1.191 82 A CA 1.836 53.828 52.037 -0.074 0.000 0.613 82 A CB -0.996 17.936 19.000 -0.114 0.000 0.829 82 A HN 0.509 nan 8.150 nan 0.000 0.442 83 V N -0.309 119.561 119.914 -0.074 0.000 2.407 83 V HA -0.204 3.913 4.120 -0.005 0.000 0.248 83 V C 2.522 178.560 176.094 -0.094 0.000 1.055 83 V CA 1.868 64.103 62.300 -0.108 0.000 1.049 83 V CB -0.787 30.901 31.823 -0.225 0.000 0.662 83 V HN 0.353 nan 8.190 nan 0.000 0.455 84 V N 0.353 120.237 119.914 -0.051 0.000 2.358 84 V HA -0.193 3.924 4.120 -0.005 0.000 0.246 84 V C 2.731 178.846 176.094 0.035 0.000 1.047 84 V CA 1.852 64.148 62.300 -0.006 0.000 1.035 84 V CB -1.055 30.794 31.823 0.044 0.000 0.658 84 V HN 0.542 nan 8.190 nan 0.000 0.452 85 A N 0.016 122.866 122.820 0.049 0.000 1.902 85 A HA -0.268 4.049 4.320 -0.005 0.000 0.217 85 A C 2.160 179.774 177.584 0.050 0.000 1.181 85 A CA 2.157 54.237 52.037 0.071 0.000 0.623 85 A CB -0.499 18.538 19.000 0.061 0.000 0.818 85 A HN 0.569 nan 8.150 nan 0.000 0.443 86 E N 0.160 120.376 120.200 0.027 0.000 2.012 86 E HA -0.193 4.153 4.350 -0.005 0.000 0.197 86 E C 2.241 178.862 176.600 0.035 0.000 1.007 86 E CA 2.829 59.245 56.400 0.027 0.000 0.816 86 E CB -0.750 28.963 29.700 0.022 0.000 0.762 86 E HN 0.638 nan 8.360 nan 0.000 0.451 87 T N -1.328 113.243 114.554 0.028 0.000 2.788 87 T HA -0.172 4.175 4.350 -0.005 0.000 0.268 87 T C 1.852 176.579 174.700 0.046 0.000 1.044 87 T CA 1.284 63.405 62.100 0.036 0.000 1.139 87 T CB -0.307 68.572 68.868 0.018 0.000 0.867 87 T HN 0.066 nan 8.240 nan 0.000 0.454 88 Q N 1.005 120.838 119.800 0.055 0.000 2.124 88 Q HA -0.067 4.270 4.340 -0.005 0.000 0.202 88 Q C 2.337 178.414 176.000 0.128 0.000 0.977 88 Q CA 1.426 57.292 55.803 0.105 0.000 0.850 88 Q CB -0.361 28.469 28.738 0.154 0.000 0.901 88 Q HN 0.677 nan 8.270 nan 0.000 0.429 89 K N 0.685 121.132 120.400 0.078 0.000 2.026 89 K HA -0.106 4.210 4.320 -0.005 0.000 0.208 89 K C 1.212 177.841 176.600 0.047 0.000 1.048 89 K CA 1.075 57.390 56.287 0.047 0.000 0.929 89 K CB 0.066 32.585 32.500 0.030 0.000 0.713 89 K HN 0.148 nan 8.250 nan 0.000 0.439 90 N N 0.193 118.921 118.700 0.048 0.000 2.609 90 N HA -0.054 4.683 4.740 -0.005 0.000 0.190 90 N C 0.834 176.374 175.510 0.051 0.000 1.157 90 N CA 1.184 54.259 53.050 0.041 0.000 0.918 90 N CB 0.316 38.825 38.487 0.037 0.000 0.978 90 N HN 0.531 nan 8.380 nan 0.000 0.448 91 G N 0.543 109.388 108.800 0.075 0.000 2.143 91 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.249 91 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.249 91 G C 0.279 175.225 174.900 0.077 0.000 0.981 91 G CA 0.702 45.857 45.100 0.091 0.000 0.665 91 G HN 0.548 nan 8.290 nan 0.000 0.528 92 T N -1.076 113.515 114.554 0.061 0.000 2.907 92 T HA 0.724 5.070 4.350 -0.005 0.000 0.284 92 T C 0.543 175.258 174.700 0.024 0.000 1.004 92 T CA -0.920 61.204 62.100 0.040 0.000 1.063 92 T CB 1.859 70.743 68.868 0.025 0.000 0.992 92 T HN 0.472 nan 8.240 nan 0.000 0.483 93 I N 3.441 124.018 120.570 0.013 0.000 2.441 93 I HA 0.227 4.394 4.170 -0.005 0.000 0.287 93 I C 0.937 177.040 176.117 -0.023 0.000 1.049 93 I CA -0.517 60.780 61.300 -0.004 0.000 1.381 93 I CB 1.100 39.127 38.000 0.044 0.000 1.409 93 I HN 0.845 nan 8.210 nan 0.000 0.523 94 S N 5.788 121.469 115.700 -0.032 0.000 2.554 94 S HA 0.617 5.084 4.470 -0.005 0.000 0.278 94 S C -0.470 174.154 174.600 0.040 0.000 1.242 94 S CA -0.749 57.445 58.200 -0.010 0.000 1.051 94 S CB 1.860 65.047 63.200 -0.022 0.000 0.986 94 S HN 0.343 nan 8.310 nan 0.000 0.502 95 V N 3.369 123.309 119.914 0.043 0.000 2.385 95 V HA 0.272 4.389 4.120 -0.005 0.000 0.277 95 V C -0.454 175.670 176.094 0.049 0.000 1.012 95 V CA -0.743 61.600 62.300 0.072 0.000 0.832 95 V CB 1.232 33.124 31.823 0.115 0.000 1.028 95 V HN 0.852 nan 8.190 nan 0.000 0.436 96 V N 6.222 126.171 119.914 0.057 0.000 2.488 96 V HA 0.340 4.457 4.120 -0.005 0.000 0.277 96 V C 0.216 176.342 176.094 0.052 0.000 1.046 96 V CA -0.254 62.084 62.300 0.064 0.000 0.986 96 V CB 1.337 33.219 31.823 0.098 0.000 0.989 96 V HN 0.595 nan 8.190 nan 0.000 0.475 97 L N 4.862 126.119 121.223 0.058 0.000 2.276 97 L HA 0.539 4.876 4.340 -0.005 0.000 0.286 97 L C 1.009 177.925 176.870 0.076 0.000 1.061 97 L CA -0.241 54.628 54.840 0.049 0.000 0.807 97 L CB 0.959 43.047 42.059 0.047 0.000 1.177 97 L HN 0.745 nan 8.230 nan 0.000 0.429 98 G N 2.000 110.834 108.800 0.056 0.000 2.403 98 G HA2 0.391 4.348 3.960 -0.005 0.000 0.259 98 G HA3 0.391 4.348 3.960 -0.005 0.000 0.259 98 G C 0.659 175.616 174.900 0.096 0.000 1.244 98 G CA 0.055 45.204 45.100 0.081 0.000 0.849 98 G HN 0.783 nan 8.290 nan 0.000 0.532 99 G N 1.936 110.818 108.800 0.137 0.000 2.277 99 G HA2 0.193 4.150 3.960 -0.005 0.000 0.379 99 G HA3 0.193 4.150 3.960 -0.005 0.000 0.379 99 G C 0.493 175.468 174.900 0.126 0.000 1.354 99 G CA 0.465 45.641 45.100 0.126 0.000 1.158 99 G HN 0.975 nan 8.290 nan 0.000 0.629 100 D N -2.982 117.500 120.400 0.138 0.000 2.335 100 D HA -0.038 4.599 4.640 -0.005 0.000 0.236 100 D C 1.024 177.483 176.300 0.264 0.000 1.297 100 D CA 0.338 54.456 54.000 0.197 0.000 0.906 100 D CB 0.148 41.074 40.800 0.209 0.000 1.164 100 D HN 0.525 nan 8.370 nan 0.000 0.469 101 H N -1.736 117.454 119.070 0.200 0.000 2.555 101 H HA -0.012 4.541 4.556 -0.005 0.000 0.269 101 H C 1.545 177.018 175.328 0.241 0.000 0.988 101 H CA 0.376 56.532 56.048 0.181 0.000 1.178 101 H CB 0.349 30.207 29.762 0.160 0.000 1.373 101 H HN 0.473 nan 8.280 nan 0.000 0.588 102 S N -0.175 115.752 115.700 0.377 0.000 2.447 102 S HA -0.116 4.351 4.470 -0.005 0.000 0.233 102 S C 1.822 176.577 174.600 0.258 0.000 1.006 102 S CA 0.393 58.767 58.200 0.291 0.000 0.957 102 S CB -0.092 63.278 63.200 0.284 0.000 0.773 102 S HN 0.291 nan 8.310 nan 0.000 0.507 103 M N 1.671 121.428 119.600 0.262 0.000 2.700 103 M HA 0.239 4.716 4.480 -0.005 0.000 0.249 103 M C 2.173 178.614 176.300 0.234 0.000 1.082 103 M CA 0.431 55.841 55.300 0.183 0.000 1.077 103 M CB -1.861 30.839 32.600 0.167 0.000 1.477 103 M HN 0.578 nan 8.290 nan 0.000 0.529 104 A N 0.207 123.214 122.820 0.312 0.000 2.014 104 A HA -0.053 4.264 4.320 -0.005 0.000 0.218 104 A C 2.226 179.998 177.584 0.313 0.000 1.163 104 A CA 0.818 53.067 52.037 0.352 0.000 0.652 104 A CB -0.544 18.714 19.000 0.430 0.000 0.808 104 A HN 0.454 nan 8.150 nan 0.000 0.449 105 I N -0.318 120.418 120.570 0.277 0.000 2.179 105 I HA -0.207 3.960 4.170 -0.005 0.000 0.242 105 I C 2.726 179.034 176.117 0.319 0.000 1.088 105 I CA 1.226 62.683 61.300 0.261 0.000 1.357 105 I CB -0.769 37.371 38.000 0.232 0.000 1.051 105 I HN 0.384 nan 8.210 nan 0.000 0.409 106 G N -0.148 108.851 108.800 0.332 0.000 2.484 106 G HA2 -0.308 3.648 3.960 -0.005 0.000 0.215 106 G HA3 -0.308 3.648 3.960 -0.005 0.000 0.215 106 G C 1.750 176.787 174.900 0.228 0.000 1.219 106 G CA 1.053 46.345 45.100 0.321 0.000 0.791 106 G HN 0.378 nan 8.290 nan 0.000 0.550 107 S N 0.478 116.297 115.700 0.197 0.000 2.369 107 S HA -0.173 4.294 4.470 -0.005 0.000 0.225 107 S C 2.447 177.110 174.600 0.106 0.000 1.043 107 S CA 1.692 60.002 58.200 0.183 0.000 1.074 107 S CB -0.408 62.948 63.200 0.260 0.000 0.962 107 S HN 0.342 nan 8.310 nan 0.000 0.433 108 I N 0.881 121.481 120.570 0.051 0.000 2.286 108 I HA -0.139 4.028 4.170 -0.005 0.000 0.248 108 I C 2.620 178.744 176.117 0.012 0.000 1.115 108 I CA 1.081 62.293 61.300 -0.146 0.000 1.392 108 I CB -0.625 37.370 38.000 -0.008 0.000 1.065 108 I HN 0.309 nan 8.210 nan 0.000 0.418 109 S N 0.991 116.774 115.700 0.137 0.000 2.343 109 S HA -0.115 4.352 4.470 -0.005 0.000 0.219 109 S C 2.195 176.903 174.600 0.181 0.000 1.033 109 S CA 1.491 59.803 58.200 0.187 0.000 1.014 109 S CB -0.859 62.551 63.200 0.350 0.000 0.915 109 S HN 0.611 nan 8.310 nan 0.000 0.435 110 G N 0.878 109.792 108.800 0.191 0.000 2.529 110 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.219 110 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.219 110 G C 1.182 176.194 174.900 0.186 0.000 1.177 110 G CA 1.501 46.693 45.100 0.154 0.000 0.773 110 G HN 0.699 nan 8.290 nan 0.000 0.573 111 H N 0.803 119.910 119.070 0.061 0.000 2.353 111 H HA -0.067 4.486 4.556 -0.005 0.000 0.298 111 H C 2.841 178.232 175.328 0.105 0.000 1.103 111 H CA 1.108 57.205 56.048 0.082 0.000 1.293 111 H CB -0.003 29.764 29.762 0.008 0.000 1.372 111 H HN 0.355 nan 8.280 nan 0.000 0.501 112 A N 1.303 124.148 122.820 0.041 0.000 1.940 112 A HA -0.209 4.108 4.320 -0.005 0.000 0.219 112 A C 2.441 180.050 177.584 0.043 0.000 1.176 112 A CA 1.491 53.513 52.037 -0.025 0.000 0.631 112 A CB -0.526 18.468 19.000 -0.009 0.000 0.814 112 A HN 0.480 nan 8.150 nan 0.000 0.446 113 R N -0.770 119.780 120.500 0.082 0.000 2.097 113 R HA -0.147 4.190 4.340 -0.005 0.000 0.236 113 R C 2.015 178.338 176.300 0.039 0.000 1.135 113 R CA 1.856 57.996 56.100 0.067 0.000 0.934 113 R CB -0.771 29.579 30.300 0.083 0.000 0.846 113 R HN 0.396 nan 8.270 nan 0.000 0.431 114 V N -0.232 119.721 119.914 0.065 0.000 2.548 114 V HA -0.159 3.958 4.120 -0.005 0.000 0.249 114 V C 0.204 176.155 176.094 -0.239 0.000 1.055 114 V CA 1.517 63.787 62.300 -0.050 0.000 1.065 114 V CB -0.512 31.331 31.823 0.033 0.000 0.681 114 V HN 0.376 nan 8.190 nan 0.000 0.462 115 H N -0.390 118.721 119.070 0.070 0.000 2.380 115 H HA 0.248 4.801 4.556 -0.005 0.000 0.231 115 H C -1.848 173.444 175.328 -0.061 0.000 1.415 115 H CA -1.515 54.544 56.048 0.018 0.000 1.433 115 H CB 0.810 30.607 29.762 0.058 0.000 1.544 115 H HN 0.119 nan 8.280 nan 0.000 0.503 116 P HA -0.180 nan 4.420 nan 0.000 0.222 116 P C 0.396 177.699 177.300 0.006 0.000 1.142 116 P CA 1.206 64.311 63.100 0.009 0.000 0.788 116 P CB 0.490 32.194 31.700 0.007 0.000 0.767 117 D N -0.436 119.981 120.400 0.028 0.000 2.388 117 D HA 0.049 4.685 4.640 -0.005 0.000 0.221 117 D C 0.807 177.115 176.300 0.013 0.000 1.133 117 D CA -0.372 53.640 54.000 0.021 0.000 0.831 117 D CB -0.628 40.191 40.800 0.032 0.000 0.962 117 D HN 0.137 nan 8.370 nan 0.000 0.502 118 L N 0.845 122.056 121.223 -0.019 0.000 2.461 118 L HA 0.318 4.655 4.340 -0.005 0.000 0.272 118 L C 0.293 177.164 176.870 0.003 0.000 1.197 118 L CA -1.548 53.267 54.840 -0.043 0.000 0.836 118 L CB 0.257 42.176 42.059 -0.234 0.000 1.105 118 L HN 0.156 nan 8.230 nan 0.000 0.477 119 C N 0.989 120.320 119.300 0.052 0.000 2.391 119 C HA 0.897 5.354 4.460 -0.005 0.000 0.339 119 C C 0.157 175.235 174.990 0.146 0.000 1.205 119 C CA -0.960 58.111 59.018 0.087 0.000 1.937 119 C CB 0.968 28.765 27.740 0.096 0.000 2.341 119 C HN 0.767 nan 8.230 nan 0.000 0.516 120 V N 3.444 123.455 119.914 0.163 0.000 2.417 120 V HA 0.438 4.555 4.120 -0.005 0.000 0.291 120 V C -0.068 176.148 176.094 0.202 0.000 1.024 120 V CA -0.265 62.174 62.300 0.232 0.000 0.861 120 V CB 1.448 33.442 31.823 0.285 0.000 0.985 120 V HN 0.844 nan 8.190 nan 0.000 0.436 121 I N 4.958 125.644 120.570 0.193 0.000 2.312 121 I HA 0.284 4.451 4.170 -0.005 0.000 0.290 121 I C -0.693 175.525 176.117 0.169 0.000 1.008 121 I CA -0.254 61.138 61.300 0.153 0.000 1.226 121 I CB 1.010 39.077 38.000 0.113 0.000 1.371 121 I HN 0.629 nan 8.210 nan 0.000 0.468 122 W N 8.337 129.612 121.300 -0.042 0.000 2.298 122 W HA 0.420 5.078 4.660 -0.004 0.000 0.327 122 W C -1.400 175.121 176.519 0.003 0.000 0.988 122 W CA -0.522 56.817 57.345 -0.011 0.000 1.448 122 W CB 1.414 30.809 29.460 -0.107 0.000 1.243 122 W HN 0.088 nan 8.180 nan 0.000 0.388 123 V N 7.030 126.851 119.914 -0.155 0.000 2.368 123 V HA 0.233 4.350 4.120 -0.005 0.000 0.266 123 V C -0.008 175.885 176.094 -0.335 0.000 1.045 123 V CA 0.394 62.477 62.300 -0.361 0.000 0.899 123 V CB 0.988 32.204 31.823 -1.011 0.000 1.006 123 V HN 0.446 nan 8.190 nan 0.000 0.470 124 D N 3.184 123.588 120.400 0.007 0.000 2.653 124 D HA 0.479 5.116 4.640 -0.005 0.000 0.258 124 D C 0.471 176.837 176.300 0.110 0.000 1.252 124 D CA 0.074 54.152 54.000 0.131 0.000 0.777 124 D CB 2.468 43.566 40.800 0.496 0.000 1.339 124 D HN 0.366 nan 8.370 nan 0.000 0.422 125 A N 0.895 123.758 122.820 0.070 0.000 1.930 125 A HA 0.075 4.392 4.320 -0.005 0.000 0.215 125 A C 0.450 177.863 177.584 -0.286 0.000 1.176 125 A CA 1.244 53.195 52.037 -0.143 0.000 0.632 125 A CB -0.430 18.418 19.000 -0.253 0.000 0.819 125 A HN 0.588 nan 8.150 nan 0.000 0.445 126 H N -2.130 116.982 119.070 0.070 0.000 2.595 126 H HA 0.438 4.991 4.556 -0.005 0.000 0.346 126 H C 1.463 176.780 175.328 -0.018 0.000 1.181 126 H CA 0.200 56.250 56.048 0.002 0.000 1.242 126 H CB 0.997 30.767 29.762 0.013 0.000 1.652 126 H HN 0.157 nan 8.280 nan 0.000 0.548 127 T N -2.959 111.537 114.554 -0.097 0.000 2.937 127 T HA -0.030 4.317 4.350 -0.005 0.000 0.260 127 T C 0.131 174.749 174.700 -0.137 0.000 1.051 127 T CA 0.580 62.434 62.100 -0.410 0.000 1.141 127 T CB -0.228 68.299 68.868 -0.568 0.000 0.879 127 T HN 0.656 nan 8.240 nan 0.000 0.459 128 D N 0.300 120.674 120.400 -0.043 0.000 2.699 128 D HA -0.129 4.508 4.640 -0.005 0.000 0.239 128 D C -0.090 176.136 176.300 -0.123 0.000 1.136 128 D CA 0.415 54.383 54.000 -0.053 0.000 0.668 128 D CB -1.673 39.147 40.800 0.033 0.000 1.060 128 D HN 0.627 nan 8.370 nan 0.000 0.429 129 I N -0.802 119.702 120.570 -0.110 0.000 3.707 129 I HA 0.044 4.210 4.170 -0.005 0.000 0.330 129 I C 0.117 176.171 176.117 -0.105 0.000 1.572 129 I CA -0.291 60.943 61.300 -0.111 0.000 1.104 129 I CB 0.080 38.029 38.000 -0.084 0.000 1.240 129 I HN -0.089 nan 8.210 nan 0.000 0.475 130 N N 1.863 120.511 118.700 -0.087 0.000 2.525 130 N HA 0.169 4.906 4.740 -0.005 0.000 0.271 130 N C 0.068 175.476 175.510 -0.170 0.000 1.194 130 N CA 0.392 53.386 53.050 -0.093 0.000 0.964 130 N CB 1.276 39.734 38.487 -0.048 0.000 1.126 130 N HN 0.248 nan 8.380 nan 0.000 0.452 131 T N -1.755 112.651 114.554 -0.246 0.000 2.952 131 T HA 0.380 4.727 4.350 -0.005 0.000 0.286 131 T C -1.999 172.535 174.700 -0.276 0.000 1.024 131 T CA -1.893 59.906 62.100 -0.503 0.000 1.029 131 T CB 1.887 70.372 68.868 -0.639 0.000 1.094 131 T HN 0.107 nan 8.240 nan 0.000 0.515 132 P HA 0.008 nan 4.420 nan 0.000 0.221 132 P C 0.888 178.195 177.300 0.011 0.000 1.141 132 P CA 0.950 64.057 63.100 0.011 0.000 0.794 132 P CB -0.073 31.753 31.700 0.209 0.000 0.764 133 L N -2.331 118.873 121.223 -0.031 0.000 2.640 133 L HA 0.141 4.478 4.340 -0.005 0.000 0.230 133 L C 1.600 178.447 176.870 -0.038 0.000 1.123 133 L CA 0.875 55.705 54.840 -0.017 0.000 0.900 133 L CB -0.440 41.625 42.059 0.011 0.000 1.146 133 L HN 0.089 nan 8.230 nan 0.000 0.484 134 T N -5.798 108.723 114.554 -0.054 0.000 2.958 134 T HA 0.068 4.415 4.350 -0.005 0.000 0.256 134 T C 0.899 175.580 174.700 -0.032 0.000 0.983 134 T CA 0.036 62.108 62.100 -0.047 0.000 0.924 134 T CB -0.177 68.658 68.868 -0.054 0.000 1.136 134 T HN 0.117 nan 8.240 nan 0.000 0.506 135 T N 1.608 116.146 114.554 -0.025 0.000 2.903 135 T HA 0.321 4.668 4.350 -0.005 0.000 0.314 135 T C 1.057 175.757 174.700 -0.001 0.000 1.078 135 T CA -0.198 61.900 62.100 -0.004 0.000 1.114 135 T CB 1.171 70.048 68.868 0.014 0.000 0.987 135 T HN 0.131 nan 8.240 nan 0.000 0.548 136 S N 0.825 116.529 115.700 0.007 0.000 2.441 136 S HA 0.132 4.598 4.470 -0.005 0.000 0.224 136 S C 0.972 175.577 174.600 0.010 0.000 1.043 136 S CA -0.221 57.982 58.200 0.005 0.000 0.948 136 S CB 0.132 63.336 63.200 0.007 0.000 0.810 136 S HN 0.801 nan 8.310 nan 0.000 0.504 137 S N 0.212 115.924 115.700 0.020 0.000 2.704 137 S HA 0.623 5.089 4.470 -0.005 0.000 0.305 137 S C 0.856 175.474 174.600 0.030 0.000 1.107 137 S CA -0.620 57.593 58.200 0.020 0.000 0.993 137 S CB 1.422 64.634 63.200 0.020 0.000 1.110 137 S HN 0.319 nan 8.310 nan 0.000 0.534 138 G N 0.600 109.419 108.800 0.031 0.000 3.233 138 G HA2 0.073 4.030 3.960 -0.005 0.000 0.227 138 G HA3 0.073 4.030 3.960 -0.005 0.000 0.227 138 G C -0.149 174.785 174.900 0.055 0.000 1.175 138 G CA -0.518 44.614 45.100 0.053 0.000 0.781 138 G HN 0.569 nan 8.290 nan 0.000 0.542 139 N N 1.265 119.985 118.700 0.033 0.000 2.429 139 N HA 0.051 4.788 4.740 -0.005 0.000 0.271 139 N C 1.207 176.785 175.510 0.113 0.000 1.272 139 N CA -0.023 53.029 53.050 0.003 0.000 0.921 139 N CB 1.692 40.107 38.487 -0.119 0.000 1.128 139 N HN 0.092 nan 8.380 nan 0.000 0.481 140 L N 1.587 122.872 121.223 0.104 0.000 2.456 140 L HA -0.142 4.195 4.340 -0.005 0.000 0.224 140 L C 2.061 179.049 176.870 0.196 0.000 1.148 140 L CA 0.744 55.654 54.840 0.116 0.000 0.825 140 L CB -0.450 41.675 42.059 0.109 0.000 0.937 140 L HN 0.723 nan 8.230 nan 0.000 0.450 141 H N -2.466 116.650 119.070 0.076 0.000 2.521 141 H HA 0.007 4.560 4.556 -0.005 0.000 0.286 141 H C 1.773 177.155 175.328 0.090 0.000 1.034 141 H CA 0.581 56.696 56.048 0.112 0.000 1.278 141 H CB 0.001 29.833 29.762 0.117 0.000 1.386 141 H HN 0.203 nan 8.280 nan 0.000 0.567 142 G N 0.042 108.991 108.800 0.248 0.000 3.337 142 G HA2 0.060 4.017 3.960 -0.005 0.000 0.246 142 G HA3 0.060 4.017 3.960 -0.005 0.000 0.246 142 G C 0.720 175.635 174.900 0.026 0.000 1.131 142 G CA -0.276 44.839 45.100 0.026 0.000 0.773 142 G HN 0.494 nan 8.290 nan 0.000 0.544 143 Q N -0.742 119.089 119.800 0.052 0.000 2.140 143 Q HA 0.086 4.423 4.340 -0.005 0.000 0.227 143 Q C -1.345 174.699 176.000 0.073 0.000 0.798 143 Q CA -0.808 55.020 55.803 0.042 0.000 0.987 143 Q CB 0.955 29.748 28.738 0.092 0.000 1.161 143 Q HN 0.188 nan 8.270 nan 0.000 0.480 144 P HA -0.228 nan 4.420 nan 0.000 0.217 144 P C 1.323 178.659 177.300 0.060 0.000 1.162 144 P CA 1.442 64.593 63.100 0.084 0.000 0.901 144 P CB 0.110 31.915 31.700 0.174 0.000 0.793 145 V N -0.926 118.901 119.914 -0.145 0.000 3.078 145 V HA -0.149 3.968 4.120 -0.005 0.000 0.265 145 V C 2.231 178.285 176.094 -0.066 0.000 1.122 145 V CA 1.750 63.926 62.300 -0.207 0.000 1.141 145 V CB -1.682 29.857 31.823 -0.473 0.000 0.735 145 V HN 0.120 nan 8.190 nan 0.000 0.498 146 A N -0.746 122.064 122.820 -0.016 0.000 2.016 146 A HA 0.010 4.327 4.320 -0.005 0.000 0.217 146 A C 1.856 179.433 177.584 -0.011 0.000 1.162 146 A CA 0.979 52.959 52.037 -0.095 0.000 0.662 146 A CB -0.437 18.379 19.000 -0.307 0.000 0.812 146 A HN 0.459 nan 8.150 nan 0.000 0.450 147 F N -0.127 119.803 119.950 -0.034 0.000 2.512 147 F HA 0.137 4.661 4.527 -0.005 0.000 0.296 147 F C 1.823 177.644 175.800 0.035 0.000 1.110 147 F CA 0.688 58.734 58.000 0.076 0.000 1.446 147 F CB -0.106 38.902 39.000 0.013 0.000 1.092 147 F HN 0.086 nan 8.300 nan 0.000 0.554 148 L N -0.867 120.466 121.223 0.185 0.000 2.375 148 L HA 0.075 4.412 4.340 -0.005 0.000 0.215 148 L C 0.642 177.541 176.870 0.049 0.000 1.108 148 L CA 0.154 55.054 54.840 0.100 0.000 0.830 148 L CB -0.183 41.934 42.059 0.097 0.000 0.959 148 L HN -0.056 nan 8.230 nan 0.000 0.457 149 L N 0.728 121.972 121.223 0.035 0.000 2.367 149 L HA 0.057 4.394 4.340 -0.005 0.000 0.275 149 L C 1.268 178.148 176.870 0.018 0.000 1.129 149 L CA 0.066 54.914 54.840 0.013 0.000 0.839 149 L CB 1.342 43.398 42.059 -0.004 0.000 1.133 149 L HN 0.097 nan 8.230 nan 0.000 0.453 150 K N 1.925 122.329 120.400 0.005 0.000 2.007 150 K HA -0.151 4.166 4.320 -0.005 0.000 0.206 150 K C 1.507 178.106 176.600 -0.001 0.000 1.047 150 K CA 1.278 57.563 56.287 -0.004 0.000 0.937 150 K CB 0.066 32.562 32.500 -0.007 0.000 0.718 150 K HN 0.517 nan 8.250 nan 0.000 0.438 151 E N 0.732 120.933 120.200 0.001 0.000 2.333 151 E HA -0.169 4.178 4.350 -0.005 0.000 0.200 151 E C 0.963 177.573 176.600 0.017 0.000 1.010 151 E CA 0.809 57.210 56.400 0.002 0.000 0.841 151 E CB -0.000 29.697 29.700 -0.004 0.000 0.757 151 E HN 0.054 nan 8.360 nan 0.000 0.508 152 L N 0.102 121.348 121.223 0.037 0.000 2.700 152 L HA 0.163 4.500 4.340 -0.005 0.000 0.234 152 L C 0.355 177.312 176.870 0.145 0.000 1.156 152 L CA 0.126 55.023 54.840 0.095 0.000 0.946 152 L CB -0.076 42.032 42.059 0.083 0.000 1.216 152 L HN -0.141 nan 8.230 nan 0.000 0.493 153 K N -0.318 120.094 120.400 0.020 0.000 2.368 153 K HA 0.372 4.689 4.320 -0.005 0.000 0.282 153 K C 1.266 177.784 176.600 -0.137 0.000 1.035 153 K CA 0.842 57.068 56.287 -0.102 0.000 0.973 153 K CB 0.291 32.733 32.500 -0.095 0.000 0.957 153 K HN 0.239 nan 8.250 nan 0.000 0.474 154 G N 3.572 112.197 108.800 -0.292 0.000 2.184 154 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.264 154 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.264 154 G C 0.676 175.506 174.900 -0.117 0.000 0.975 154 G CA 0.286 45.254 45.100 -0.219 0.000 0.642 154 G HN 0.645 nan 8.290 nan 0.000 0.536 155 K N -0.330 120.063 120.400 -0.010 0.000 2.487 155 K HA 0.285 4.602 4.320 -0.005 0.000 0.192 155 K C 0.552 177.303 176.600 0.251 0.000 1.027 155 K CA 0.895 57.262 56.287 0.133 0.000 1.054 155 K CB -0.213 32.398 32.500 0.184 0.000 0.824 155 K HN 0.814 nan 8.250 nan 0.000 0.510 156 F N -0.448 119.447 119.950 -0.092 0.000 2.654 156 F HA 0.498 5.022 4.527 -0.005 0.000 0.308 156 F C -2.967 172.802 175.800 -0.052 0.000 1.108 156 F CA -3.490 54.464 58.000 -0.077 0.000 0.957 156 F CB 0.258 39.183 39.000 -0.124 0.000 1.309 156 F HN -0.264 nan 8.300 nan 0.000 0.446 157 P HA 0.080 nan 4.420 nan 0.000 0.267 157 P C -0.707 176.615 177.300 0.037 0.000 1.205 157 P CA 0.021 63.191 63.100 0.117 0.000 0.765 157 P CB 0.657 32.544 31.700 0.313 0.000 0.828 158 D N 1.683 122.010 120.400 -0.121 0.000 2.583 158 D HA -0.000 4.636 4.640 -0.005 0.000 0.232 158 D C 0.320 176.414 176.300 -0.344 0.000 1.128 158 D CA 0.449 54.319 54.000 -0.217 0.000 0.859 158 D CB 0.433 41.141 40.800 -0.154 0.000 1.169 158 D HN 0.054 nan 8.370 nan 0.000 0.481 159 V N 4.448 124.195 119.914 -0.280 0.000 2.481 159 V HA 0.193 4.310 4.120 -0.005 0.000 0.286 159 V C -1.995 174.018 176.094 -0.135 0.000 1.042 159 V CA -1.762 60.281 62.300 -0.429 0.000 0.928 159 V CB 1.530 33.339 31.823 -0.024 0.000 0.986 159 V HN 0.366 nan 8.190 nan 0.000 0.462 160 P HA 0.184 nan 4.420 nan 0.000 0.252 160 P C 0.878 178.265 177.300 0.143 0.000 1.183 160 P CA 1.417 64.499 63.100 -0.029 0.000 0.973 160 P CB -0.030 31.658 31.700 -0.021 0.000 0.990 161 G N 1.681 110.563 108.800 0.137 0.000 2.316 161 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.203 161 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.203 161 G C 0.572 175.516 174.900 0.074 0.000 0.999 161 G CA -0.494 44.649 45.100 0.072 0.000 0.649 161 G HN 0.371 nan 8.290 nan 0.000 0.489 162 F N 2.935 122.957 119.950 0.120 0.000 2.765 162 F HA 0.201 4.725 4.527 -0.005 0.000 0.302 162 F C 2.492 178.142 175.800 -0.250 0.000 1.111 162 F CA 1.088 59.053 58.000 -0.058 0.000 1.359 162 F CB 0.349 39.409 39.000 0.100 0.000 1.097 162 F HN 0.239 nan 8.300 nan 0.000 0.577 163 S N 0.716 116.477 115.700 0.102 0.000 2.428 163 S HA -0.279 4.188 4.470 -0.005 0.000 0.240 163 S C 1.825 176.439 174.600 0.024 0.000 1.036 163 S CA 1.569 59.797 58.200 0.047 0.000 1.009 163 S CB -1.187 62.064 63.200 0.085 0.000 0.803 163 S HN 0.744 nan 8.310 nan 0.000 0.486 164 W N 1.932 123.266 121.300 0.056 0.000 2.595 164 W HA 0.330 4.986 4.660 -0.006 0.000 0.257 164 W C -0.050 176.512 176.519 0.071 0.000 1.267 164 W CA -0.396 56.973 57.345 0.040 0.000 1.300 164 W CB -1.134 28.329 29.460 0.006 0.000 1.120 164 W HN 0.000 nan 8.180 nan 0.000 0.618 165 V N 3.177 122.577 119.914 -0.856 0.000 2.740 165 V HA 0.114 4.231 4.120 -0.005 0.000 0.303 165 V C 0.283 176.235 176.094 -0.237 0.000 1.054 165 V CA 0.872 62.736 62.300 -0.727 0.000 1.106 165 V CB 0.896 32.355 31.823 -0.607 0.000 0.957 165 V HN 0.010 nan 8.190 nan 0.000 0.486 166 T N 6.514 120.990 114.554 -0.130 0.000 2.906 166 T HA 0.321 4.667 4.350 -0.005 0.000 0.302 166 T C -2.612 172.073 174.700 -0.026 0.000 1.002 166 T CA -1.081 60.989 62.100 -0.051 0.000 0.988 166 T CB 1.516 70.383 68.868 -0.002 0.000 0.972 166 T HN 0.427 nan 8.240 nan 0.000 0.447 167 P HA 0.003 nan 4.420 nan 0.000 0.247 167 P C 1.000 178.302 177.300 0.002 0.000 1.147 167 P CA -0.031 63.066 63.100 -0.004 0.000 0.964 167 P CB -0.436 31.255 31.700 -0.016 0.000 0.944 168 C N 3.549 122.857 119.300 0.013 0.000 2.512 168 C HA 0.195 4.651 4.460 -0.005 0.000 0.276 168 C C 1.165 176.159 174.990 0.005 0.000 1.368 168 C CA -0.230 58.795 59.018 0.011 0.000 1.755 168 C CB -0.966 26.785 27.740 0.018 0.000 2.008 168 C HN 0.437 nan 8.230 nan 0.000 0.511 169 I N 0.830 121.405 120.570 0.009 0.000 2.957 169 I HA 0.697 4.863 4.170 -0.005 0.000 0.310 169 I C -0.347 175.773 176.117 0.004 0.000 1.063 169 I CA -0.663 60.641 61.300 0.006 0.000 1.033 169 I CB 1.406 39.413 38.000 0.013 0.000 1.230 169 I HN 0.251 nan 8.210 nan 0.000 0.447 170 S N 1.797 117.499 115.700 0.004 0.000 2.681 170 S HA 0.712 5.179 4.470 -0.005 0.000 0.299 170 S C 0.929 175.535 174.600 0.010 0.000 1.113 170 S CA -0.173 58.029 58.200 0.003 0.000 1.013 170 S CB 1.661 64.862 63.200 0.001 0.000 1.076 170 S HN 1.119 nan 8.310 nan 0.000 0.534 171 A N 0.313 123.140 122.820 0.011 0.000 2.272 171 A HA 0.008 4.325 4.320 -0.005 0.000 0.213 171 A C 1.567 179.190 177.584 0.066 0.000 1.183 171 A CA 1.235 53.286 52.037 0.024 0.000 0.719 171 A CB -0.699 18.311 19.000 0.016 0.000 0.771 171 A HN 0.651 nan 8.150 nan 0.000 0.484 172 K N -0.282 120.152 120.400 0.056 0.000 2.372 172 K HA 0.124 4.441 4.320 -0.005 0.000 0.200 172 K C 0.078 176.707 176.600 0.049 0.000 1.022 172 K CA 0.406 56.737 56.287 0.072 0.000 1.125 172 K CB 0.364 32.869 32.500 0.009 0.000 0.855 172 K HN 0.350 nan 8.250 nan 0.000 0.524 173 D N -0.664 119.774 120.400 0.063 0.000 2.474 173 D HA 0.110 4.747 4.640 -0.005 0.000 0.213 173 D C -0.009 176.353 176.300 0.103 0.000 1.120 173 D CA -0.023 54.014 54.000 0.060 0.000 0.836 173 D CB 1.041 41.859 40.800 0.031 0.000 1.019 173 D HN 0.175 nan 8.370 nan 0.000 0.507 174 I N 1.066 121.692 120.570 0.094 0.000 2.525 174 I HA 0.358 4.525 4.170 -0.005 0.000 0.301 174 I C -1.312 174.846 176.117 0.067 0.000 0.992 174 I CA -0.655 60.666 61.300 0.036 0.000 1.162 174 I CB 1.820 39.745 38.000 -0.125 0.000 1.332 174 I HN -0.406 nan 8.210 nan 0.000 0.458 175 V N 6.947 126.888 119.914 0.046 0.000 2.668 175 V HA 0.348 4.465 4.120 -0.005 0.000 0.304 175 V C -1.218 174.947 176.094 0.118 0.000 1.071 175 V CA -0.542 61.824 62.300 0.110 0.000 0.894 175 V CB 1.585 33.523 31.823 0.193 0.000 1.008 175 V HN 0.535 nan 8.190 nan 0.000 0.425 176 Y N 4.668 125.104 120.300 0.227 0.000 2.334 176 Y HA 0.716 5.262 4.550 -0.006 0.000 0.328 176 Y C 0.258 176.309 175.900 0.252 0.000 1.130 176 Y CA -0.761 57.483 58.100 0.239 0.000 1.163 176 Y CB 1.573 40.146 38.460 0.188 0.000 1.207 176 Y HN 0.443 nan 8.280 nan 0.000 0.471 177 I N 1.835 122.615 120.570 0.349 0.000 2.534 177 I HA 0.457 4.624 4.170 -0.005 0.000 0.286 177 I C 0.316 176.493 176.117 0.100 0.000 1.094 177 I CA -0.571 60.840 61.300 0.185 0.000 1.055 177 I CB 1.917 39.924 38.000 0.010 0.000 1.225 177 I HN 0.790 nan 8.210 nan 0.000 0.435 178 G N 5.099 113.959 108.800 0.100 0.000 2.143 178 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.175 178 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.175 178 G C -0.052 174.849 174.900 0.003 0.000 1.004 178 G CA -0.727 44.394 45.100 0.035 0.000 0.671 178 G HN 0.460 nan 8.290 nan 0.000 0.512 179 L N -0.025 121.195 121.223 -0.006 0.000 2.483 179 L HA 0.490 4.827 4.340 -0.005 0.000 0.276 179 L C 1.738 178.534 176.870 -0.124 0.000 1.213 179 L CA 0.987 55.757 54.840 -0.117 0.000 0.843 179 L CB 0.597 42.514 42.059 -0.236 0.000 1.107 179 L HN 0.571 nan 8.230 nan 0.000 0.487 180 R N -0.052 120.344 120.500 -0.174 0.000 2.258 180 R HA 0.114 4.451 4.340 -0.005 0.000 0.188 180 R C -0.640 175.560 176.300 -0.166 0.000 0.793 180 R CA -0.372 55.640 56.100 -0.146 0.000 1.301 180 R CB 0.069 30.305 30.300 -0.108 0.000 1.582 180 R HN 0.532 nan 8.270 nan 0.000 0.448 181 D N 1.701 121.965 120.400 -0.227 0.000 2.400 181 D HA 0.264 4.901 4.640 -0.005 0.000 0.272 181 D C -1.270 174.980 176.300 -0.083 0.000 1.220 181 D CA -0.371 53.536 54.000 -0.156 0.000 0.897 181 D CB 1.676 42.361 40.800 -0.192 0.000 1.134 181 D HN 0.084 nan 8.370 nan 0.000 0.507 182 V N 2.840 122.697 119.914 -0.095 0.000 2.347 182 V HA 0.333 4.450 4.120 -0.005 0.000 0.280 182 V C 0.480 176.551 176.094 -0.038 0.000 1.021 182 V CA -1.035 61.218 62.300 -0.079 0.000 0.847 182 V CB 1.324 33.070 31.823 -0.129 0.000 0.990 182 V HN 0.410 nan 8.190 nan 0.000 0.444 183 D N 6.056 126.451 120.400 -0.007 0.000 2.390 183 D HA 0.080 4.716 4.640 -0.005 0.000 0.236 183 D C -1.375 174.932 176.300 0.012 0.000 1.189 183 D CA -1.052 52.948 54.000 0.000 0.000 0.887 183 D CB 1.318 42.121 40.800 0.005 0.000 1.198 183 D HN 0.250 nan 8.370 nan 0.000 0.444 184 P HA -0.124 nan 4.420 nan 0.000 0.214 184 P C 1.373 178.722 177.300 0.081 0.000 1.163 184 P CA 1.608 64.729 63.100 0.034 0.000 0.883 184 P CB 0.108 31.809 31.700 0.003 0.000 0.788 185 G N 0.133 108.955 108.800 0.037 0.000 2.514 185 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.217 185 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.217 185 G C 1.471 176.423 174.900 0.087 0.000 1.198 185 G CA 0.939 46.064 45.100 0.042 0.000 0.780 185 G HN 0.276 nan 8.290 nan 0.000 0.565 186 E N -0.616 119.605 120.200 0.035 0.000 2.130 186 E HA -0.227 4.120 4.350 -0.005 0.000 0.196 186 E C 2.168 178.770 176.600 0.004 0.000 0.998 186 E CA 1.004 57.402 56.400 -0.003 0.000 0.806 186 E CB -0.294 29.380 29.700 -0.044 0.000 0.738 186 E HN 0.622 nan 8.360 nan 0.000 0.459 187 H N -0.537 118.507 119.070 -0.044 0.000 2.389 187 H HA -0.161 4.392 4.556 -0.005 0.000 0.299 187 H C 2.004 177.335 175.328 0.005 0.000 1.081 187 H CA 1.490 57.501 56.048 -0.063 0.000 1.345 187 H CB -0.013 29.713 29.762 -0.060 0.000 1.393 187 H HN 0.226 nan 8.280 nan 0.000 0.520 188 Y N 1.518 121.786 120.300 -0.053 0.000 2.049 188 Y HA -0.242 4.305 4.550 -0.005 0.000 0.277 188 Y C 2.683 178.514 175.900 -0.115 0.000 1.143 188 Y CA 2.026 60.079 58.100 -0.078 0.000 1.115 188 Y CB -0.769 37.678 38.460 -0.022 0.000 0.975 188 Y HN 0.094 nan 8.280 nan 0.000 0.487 189 I N 0.814 121.393 120.570 0.016 0.000 2.143 189 I HA -0.380 3.786 4.170 -0.005 0.000 0.245 189 I C 2.463 178.488 176.117 -0.153 0.000 1.068 189 I CA 2.405 63.661 61.300 -0.072 0.000 1.326 189 I CB -0.801 37.199 38.000 0.001 0.000 1.028 189 I HN 0.488 nan 8.210 nan 0.000 0.412 190 I N -2.005 118.475 120.570 -0.150 0.000 2.830 190 I HA -0.113 4.054 4.170 -0.005 0.000 0.263 190 I C 2.184 178.225 176.117 -0.128 0.000 1.230 190 I CA 1.179 62.419 61.300 -0.100 0.000 1.480 190 I CB -0.259 37.685 38.000 -0.093 0.000 1.095 190 I HN 0.061 nan 8.210 nan 0.000 0.455 191 K N 1.129 121.361 120.400 -0.281 0.000 2.168 191 K HA 0.114 4.431 4.320 -0.005 0.000 0.201 191 K C 2.115 178.559 176.600 -0.259 0.000 1.049 191 K CA 1.361 57.487 56.287 -0.268 0.000 0.974 191 K CB -0.643 31.631 32.500 -0.377 0.000 0.792 191 K HN 0.267 nan 8.250 nan 0.000 0.463 192 T N 2.268 116.583 114.554 -0.398 0.000 2.684 192 T HA -0.103 4.244 4.350 -0.005 0.000 0.267 192 T C 1.546 176.122 174.700 -0.206 0.000 1.036 192 T CA 1.113 62.982 62.100 -0.386 0.000 1.148 192 T CB -0.103 68.385 68.868 -0.634 0.000 0.863 192 T HN -0.053 nan 8.240 nan 0.000 0.436 193 L N 0.661 121.787 121.223 -0.162 0.000 2.610 193 L HA 0.314 4.651 4.340 -0.005 0.000 0.232 193 L C 1.752 178.589 176.870 -0.055 0.000 1.149 193 L CA 0.438 55.228 54.840 -0.084 0.000 0.872 193 L CB -1.235 40.791 42.059 -0.055 0.000 0.992 193 L HN 0.455 nan 8.230 nan 0.000 0.447 194 G N 0.584 109.340 108.800 -0.073 0.000 2.338 194 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.296 194 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.296 194 G C 0.369 175.253 174.900 -0.027 0.000 1.040 194 G CA 0.127 45.192 45.100 -0.058 0.000 1.004 194 G HN 0.346 nan 8.290 nan 0.000 0.509 195 I N -0.485 120.089 120.570 0.007 0.000 2.529 195 I HA 0.232 4.399 4.170 -0.005 0.000 0.284 195 I C 0.797 176.905 176.117 -0.015 0.000 1.082 195 I CA -0.546 60.790 61.300 0.060 0.000 1.406 195 I CB 1.068 39.158 38.000 0.151 0.000 1.405 195 I HN 0.075 nan 8.210 nan 0.000 0.548 196 K N 7.184 127.522 120.400 -0.103 0.000 2.312 196 K HA 0.271 4.588 4.320 -0.005 0.000 0.287 196 K C -1.133 175.374 176.600 -0.156 0.000 1.062 196 K CA -0.007 56.041 56.287 -0.399 0.000 0.934 196 K CB 0.276 32.243 32.500 -0.888 0.000 1.027 196 K HN 0.420 nan 8.250 nan 0.000 0.478 197 Y N 1.409 121.609 120.300 -0.167 0.000 2.669 197 Y HA 0.707 5.253 4.550 -0.006 0.000 0.335 197 Y C -1.316 174.455 175.900 -0.214 0.000 1.116 197 Y CA -1.890 56.226 58.100 0.027 0.000 1.081 197 Y CB 1.031 39.535 38.460 0.074 0.000 1.297 197 Y HN 0.267 nan 8.280 nan 0.000 0.484 198 F N 1.498 121.641 119.950 0.322 0.000 2.949 198 F HA 0.457 4.982 4.527 -0.004 0.000 0.376 198 F C -0.046 175.863 175.800 0.181 0.000 1.205 198 F CA -0.840 57.271 58.000 0.185 0.000 1.155 198 F CB 1.398 40.430 39.000 0.054 0.000 1.495 198 F HN 0.697 nan 8.300 nan 0.000 0.551 199 S N 2.197 118.086 115.700 0.315 0.000 2.584 199 S HA 0.147 4.614 4.470 -0.005 0.000 0.270 199 S C 1.579 176.245 174.600 0.110 0.000 1.346 199 S CA -0.780 57.487 58.200 0.112 0.000 1.018 199 S CB 0.840 64.046 63.200 0.010 0.000 0.899 199 S HN 0.494 nan 8.310 nan 0.000 0.542 200 M N 1.903 121.533 119.600 0.049 0.000 2.146 200 M HA -0.148 4.329 4.480 -0.005 0.000 0.256 200 M C 2.594 178.926 176.300 0.052 0.000 1.075 200 M CA 2.440 57.767 55.300 0.045 0.000 1.082 200 M CB -2.641 29.968 32.600 0.015 0.000 1.355 200 M HN 1.079 nan 8.290 nan 0.000 0.402 201 T N -1.688 112.892 114.554 0.043 0.000 2.720 201 T HA -0.183 4.164 4.350 -0.005 0.000 0.268 201 T C 1.678 176.416 174.700 0.063 0.000 1.037 201 T CA 1.845 63.970 62.100 0.041 0.000 1.144 201 T CB -0.179 68.706 68.868 0.027 0.000 0.864 201 T HN 0.289 nan 8.240 nan 0.000 0.444 202 E N 0.781 121.040 120.200 0.100 0.000 2.051 202 E HA -0.007 4.340 4.350 -0.005 0.000 0.192 202 E C 2.440 179.134 176.600 0.157 0.000 0.991 202 E CA 1.128 57.609 56.400 0.135 0.000 0.799 202 E CB -0.678 29.135 29.700 0.189 0.000 0.748 202 E HN 0.462 nan 8.360 nan 0.000 0.449 203 V N 1.588 121.590 119.914 0.147 0.000 2.332 203 V HA -0.279 3.838 4.120 -0.005 0.000 0.248 203 V C 1.549 177.671 176.094 0.047 0.000 1.055 203 V CA 2.041 64.392 62.300 0.084 0.000 1.038 203 V CB -0.549 31.307 31.823 0.054 0.000 0.651 203 V HN 0.211 nan 8.190 nan 0.000 0.450 204 D N -0.073 120.355 120.400 0.046 0.000 2.097 204 D HA -0.155 4.481 4.640 -0.005 0.000 0.197 204 D C 2.186 178.502 176.300 0.026 0.000 0.984 204 D CA 1.549 55.566 54.000 0.029 0.000 0.826 204 D CB -0.216 40.600 40.800 0.027 0.000 0.973 204 D HN 0.470 nan 8.370 nan 0.000 0.460 205 K N 0.463 120.885 120.400 0.037 0.000 2.025 205 K HA -0.055 4.262 4.320 -0.005 0.000 0.207 205 K C 2.075 178.695 176.600 0.032 0.000 1.049 205 K CA 0.836 57.142 56.287 0.031 0.000 0.933 205 K CB -0.048 32.472 32.500 0.034 0.000 0.714 205 K HN 0.118 nan 8.250 nan 0.000 0.438 206 L N -0.148 121.106 121.223 0.052 0.000 2.307 206 L HA 0.200 4.537 4.340 -0.005 0.000 0.211 206 L C 0.706 177.581 176.870 0.009 0.000 1.099 206 L CA 0.298 55.166 54.840 0.047 0.000 0.816 206 L CB -0.155 41.965 42.059 0.101 0.000 0.952 206 L HN 0.519 nan 8.230 nan 0.000 0.455 207 G N 0.523 109.319 108.800 -0.005 0.000 3.019 207 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.686 207 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.686 207 G C 0.149 174.994 174.900 -0.091 0.000 1.056 207 G CA -0.295 44.773 45.100 -0.052 0.000 0.774 207 G HN 0.005 nan 8.290 nan 0.000 0.583 208 I N 2.631 123.124 120.570 -0.128 0.000 2.290 208 I HA -0.107 4.059 4.170 -0.005 0.000 0.253 208 I C 2.588 178.603 176.117 -0.170 0.000 1.112 208 I CA 3.349 64.560 61.300 -0.148 0.000 1.377 208 I CB -0.579 37.329 38.000 -0.154 0.000 1.060 208 I HN 0.953 nan 8.210 nan 0.000 0.428 209 G N -0.221 108.419 108.800 -0.267 0.000 2.511 209 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.216 209 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.216 209 G C 1.708 176.590 174.900 -0.030 0.000 1.218 209 G CA 1.055 46.051 45.100 -0.172 0.000 0.788 209 G HN 0.346 nan 8.290 nan 0.000 0.560 210 K N 0.340 120.713 120.400 -0.046 0.000 2.152 210 K HA -0.026 4.291 4.320 -0.005 0.000 0.206 210 K C 2.478 179.035 176.600 -0.073 0.000 1.048 210 K CA 1.238 57.516 56.287 -0.016 0.000 0.933 210 K CB -0.637 31.871 32.500 0.013 0.000 0.721 210 K HN 0.200 nan 8.250 nan 0.000 0.447 211 V N 0.724 120.535 119.914 -0.172 0.000 2.255 211 V HA -0.321 3.796 4.120 -0.005 0.000 0.247 211 V C 2.379 178.098 176.094 -0.625 0.000 1.051 211 V CA 1.981 63.970 62.300 -0.518 0.000 1.018 211 V CB -0.505 31.006 31.823 -0.521 0.000 0.641 211 V HN 0.336 nan 8.190 nan 0.000 0.445 212 M N -0.465 118.892 119.600 -0.405 0.000 2.099 212 M HA -0.152 4.325 4.480 -0.005 0.000 0.262 212 M C 2.206 178.230 176.300 -0.460 0.000 1.067 212 M CA 1.645 56.602 55.300 -0.571 0.000 1.124 212 M CB -1.423 30.946 32.600 -0.385 0.000 1.353 212 M HN 0.492 nan 8.290 nan 0.000 0.410 213 E N 0.445 120.569 120.200 -0.127 0.000 2.114 213 E HA -0.250 4.097 4.350 -0.005 0.000 0.199 213 E C 1.840 178.475 176.600 0.058 0.000 1.008 213 E CA 1.815 58.242 56.400 0.045 0.000 0.810 213 E CB 0.094 29.832 29.700 0.065 0.000 0.739 213 E HN 0.579 nan 8.360 nan 0.000 0.456 214 E N -0.856 119.348 120.200 0.006 0.000 2.051 214 E HA -0.124 4.222 4.350 -0.005 0.000 0.189 214 E C 2.249 178.943 176.600 0.156 0.000 0.979 214 E CA 1.562 58.036 56.400 0.123 0.000 0.803 214 E CB -0.066 29.783 29.700 0.248 0.000 0.761 214 E HN 0.442 nan 8.360 nan 0.000 0.451 215 T N -0.534 113.991 114.554 -0.049 0.000 2.849 215 T HA -0.160 4.187 4.350 -0.005 0.000 0.270 215 T C 1.607 176.422 174.700 0.191 0.000 1.066 215 T CA 0.898 63.013 62.100 0.026 0.000 1.130 215 T CB -0.293 68.412 68.868 -0.271 0.000 0.864 215 T HN -0.049 nan 8.240 nan 0.000 0.481 216 F N 2.762 122.773 119.950 0.102 0.000 2.094 216 F HA 0.104 4.627 4.527 -0.006 0.000 0.291 216 F C 3.093 178.949 175.800 0.093 0.000 1.109 216 F CA 0.498 58.546 58.000 0.080 0.000 1.221 216 F CB -1.337 37.684 39.000 0.035 0.000 1.014 216 F HN 0.336 nan 8.300 nan 0.000 0.473 217 S N -0.778 115.104 115.700 0.304 0.000 2.465 217 S HA -0.292 4.175 4.470 -0.005 0.000 0.241 217 S C 1.889 176.599 174.600 0.184 0.000 1.000 217 S CA 1.187 59.502 58.200 0.192 0.000 0.964 217 S CB -1.398 61.898 63.200 0.160 0.000 0.763 217 S HN 0.515 nan 8.310 nan 0.000 0.512 218 Y N 1.197 121.573 120.300 0.127 0.000 2.397 218 Y HA 0.380 4.926 4.550 -0.006 0.000 0.292 218 Y C 1.710 177.668 175.900 0.096 0.000 1.115 218 Y CA 0.744 58.904 58.100 0.101 0.000 1.208 218 Y CB 0.056 38.585 38.460 0.114 0.000 1.046 218 Y HN 0.231 nan 8.280 nan 0.000 0.552 219 L N -0.569 120.728 121.223 0.124 0.000 2.609 219 L HA 0.159 4.496 4.340 -0.005 0.000 0.230 219 L C 0.683 177.572 176.870 0.031 0.000 1.087 219 L CA 0.248 55.115 54.840 0.045 0.000 0.874 219 L CB 0.378 42.570 42.059 0.221 0.000 1.114 219 L HN 0.161 nan 8.230 nan 0.000 0.488 220 L N -1.612 119.650 121.223 0.064 0.000 3.184 220 L HA 0.336 4.673 4.340 -0.005 0.000 0.283 220 L C 1.942 178.817 176.870 0.008 0.000 1.218 220 L CA 0.006 54.858 54.840 0.020 0.000 1.028 220 L CB 0.294 42.352 42.059 -0.003 0.000 1.400 220 L HN 0.053 nan 8.230 nan 0.000 0.591 221 G N 0.749 109.556 108.800 0.011 0.000 2.433 221 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.216 221 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.216 221 G C 1.633 176.528 174.900 -0.009 0.000 1.186 221 G CA 0.575 45.681 45.100 0.010 0.000 0.779 221 G HN 0.199 nan 8.290 nan 0.000 0.543 222 R N -0.275 120.209 120.500 -0.027 0.000 2.060 222 R HA 0.132 4.469 4.340 -0.005 0.000 0.218 222 R C 0.323 176.611 176.300 -0.021 0.000 1.200 222 R CA 0.673 56.758 56.100 -0.026 0.000 0.935 222 R CB -0.113 30.164 30.300 -0.038 0.000 0.814 222 R HN 0.064 nan 8.270 nan 0.000 0.460 223 K N 1.808 122.194 120.400 -0.023 0.000 2.130 223 K HA 0.196 4.513 4.320 -0.005 0.000 0.268 223 K C -0.661 175.929 176.600 -0.016 0.000 0.983 223 K CA -0.560 55.717 56.287 -0.016 0.000 0.893 223 K CB 1.460 33.953 32.500 -0.011 0.000 1.066 223 K HN -0.145 nan 8.250 nan 0.000 0.450 224 K N 3.414 123.805 120.400 -0.016 0.000 2.231 224 K HA 0.135 4.452 4.320 -0.005 0.000 0.275 224 K C 0.291 176.885 176.600 -0.009 0.000 1.105 224 K CA -0.295 55.977 56.287 -0.024 0.000 0.931 224 K CB 0.437 32.916 32.500 -0.034 0.000 1.296 224 K HN 0.488 nan 8.250 nan 0.000 0.446 225 R N 2.065 122.564 120.500 -0.002 0.000 2.810 225 R HA 0.621 4.958 4.340 -0.005 0.000 0.245 225 R C -2.539 173.772 176.300 0.017 0.000 1.168 225 R CA -2.283 53.828 56.100 0.017 0.000 1.096 225 R CB -0.428 29.886 30.300 0.023 0.000 1.259 225 R HN 0.108 nan 8.270 nan 0.000 0.518 226 P HA 0.231 nan 4.420 nan 0.000 0.271 226 P C -0.604 176.738 177.300 0.070 0.000 1.218 226 P CA -0.005 63.105 63.100 0.017 0.000 0.780 226 P CB 0.483 32.152 31.700 -0.053 0.000 0.901 227 I N 2.071 122.709 120.570 0.113 0.000 2.404 227 I HA 0.281 4.448 4.170 -0.005 0.000 0.293 227 I C 0.073 176.341 176.117 0.253 0.000 0.992 227 I CA -0.677 60.717 61.300 0.155 0.000 1.149 227 I CB 1.304 39.374 38.000 0.116 0.000 1.315 227 I HN 0.392 nan 8.210 nan 0.000 0.446 228 H N 6.432 125.606 119.070 0.173 0.000 2.541 228 H HA 0.466 5.019 4.556 -0.005 0.000 0.316 228 H C -1.329 174.091 175.328 0.154 0.000 1.043 228 H CA -0.598 55.581 56.048 0.217 0.000 1.232 228 H CB 1.314 31.224 29.762 0.247 0.000 1.406 228 H HN 0.383 nan 8.280 nan 0.000 0.469 229 L N 4.745 125.776 121.223 -0.320 0.000 2.264 229 L HA 0.349 4.686 4.340 -0.005 0.000 0.287 229 L C -0.437 176.215 176.870 -0.364 0.000 1.039 229 L CA 0.058 54.765 54.840 -0.222 0.000 0.829 229 L CB 0.931 42.930 42.059 -0.101 0.000 1.211 229 L HN 0.587 nan 8.230 nan 0.000 0.427 230 S N 5.427 120.950 115.700 -0.295 0.000 2.543 230 S HA 0.378 4.845 4.470 -0.005 0.000 0.299 230 S C -0.728 173.642 174.600 -0.382 0.000 1.125 230 S CA -0.432 57.557 58.200 -0.351 0.000 1.098 230 S CB -0.388 62.523 63.200 -0.480 0.000 1.063 230 S HN 0.408 nan 8.310 nan 0.000 0.493 231 F N 4.254 123.984 119.950 -0.367 0.000 2.391 231 F HA 0.391 4.916 4.527 -0.004 0.000 0.359 231 F C 0.097 175.681 175.800 -0.360 0.000 1.122 231 F CA -1.305 56.514 58.000 -0.302 0.000 1.120 231 F CB 0.948 39.818 39.000 -0.216 0.000 1.142 231 F HN 0.388 nan 8.300 nan 0.000 0.483 232 D N 5.481 125.782 120.400 -0.166 0.000 2.443 232 D HA 0.052 4.689 4.640 -0.005 0.000 0.221 232 D C 1.090 177.476 176.300 0.143 0.000 1.097 232 D CA 0.008 53.925 54.000 -0.139 0.000 0.865 232 D CB 1.333 42.060 40.800 -0.121 0.000 1.034 232 D HN 0.457 nan 8.370 nan 0.000 0.511 233 V N 4.203 124.244 119.914 0.210 0.000 2.842 233 V HA -0.260 3.857 4.120 -0.005 0.000 0.267 233 V C 1.474 177.689 176.094 0.202 0.000 1.144 233 V CA 2.025 64.463 62.300 0.229 0.000 1.156 233 V CB -0.267 31.616 31.823 0.100 0.000 0.731 233 V HN 0.563 nan 8.190 nan 0.000 0.509 234 E N -0.656 119.642 120.200 0.164 0.000 2.478 234 E HA 0.050 4.397 4.350 -0.005 0.000 0.194 234 E C 2.060 178.740 176.600 0.133 0.000 1.045 234 E CA 0.552 57.049 56.400 0.162 0.000 0.868 234 E CB -0.116 29.707 29.700 0.205 0.000 0.885 234 E HN 0.678 nan 8.360 nan 0.000 0.505 235 G N 0.898 109.765 108.800 0.111 0.000 2.598 235 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.215 235 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.215 235 G C 0.715 175.665 174.900 0.083 0.000 1.131 235 G CA 0.130 45.251 45.100 0.034 0.000 0.785 235 G HN 0.016 nan 8.290 nan 0.000 0.539 236 L N 0.116 121.441 121.223 0.171 0.000 2.375 236 L HA 0.321 4.657 4.340 -0.005 0.000 0.268 236 L C 0.024 177.040 176.870 0.244 0.000 1.058 236 L CA -1.073 53.891 54.840 0.207 0.000 0.803 236 L CB 1.297 43.504 42.059 0.247 0.000 1.212 236 L HN -0.002 nan 8.230 nan 0.000 0.451 237 D N 1.559 122.170 120.400 0.351 0.000 2.443 237 D HA 0.028 4.665 4.640 -0.005 0.000 0.239 237 D C -1.807 174.623 176.300 0.217 0.000 1.136 237 D CA -1.257 52.905 54.000 0.270 0.000 0.879 237 D CB 1.899 42.871 40.800 0.286 0.000 1.195 237 D HN 0.208 nan 8.370 nan 0.000 0.443 238 P HA -0.173 nan 4.420 nan 0.000 0.217 238 P C 1.578 178.874 177.300 -0.006 0.000 1.148 238 P CA 0.512 63.647 63.100 0.059 0.000 0.834 238 P CB 0.298 32.019 31.700 0.034 0.000 0.783 239 V N -1.826 118.014 119.914 -0.123 0.000 2.392 239 V HA -0.248 3.869 4.120 -0.005 0.000 0.249 239 V C 1.896 177.785 176.094 -0.342 0.000 1.059 239 V CA 1.907 64.019 62.300 -0.314 0.000 1.051 239 V CB -1.011 30.473 31.823 -0.566 0.000 0.658 239 V HN 0.024 nan 8.190 nan 0.000 0.455 240 F N 0.312 120.293 119.950 0.052 0.000 2.317 240 F HA 0.056 4.579 4.527 -0.006 0.000 0.293 240 F C 1.629 177.473 175.800 0.073 0.000 1.085 240 F CA 1.166 59.207 58.000 0.069 0.000 1.390 240 F CB -0.494 38.590 39.000 0.139 0.000 1.077 240 F HN 0.229 nan 8.300 nan 0.000 0.517 241 T N -1.960 112.744 114.554 0.249 0.000 3.466 241 T HA 0.267 4.614 4.350 -0.005 0.000 0.297 241 T C -1.908 172.858 174.700 0.110 0.000 1.640 241 T CA -1.794 60.407 62.100 0.167 0.000 1.631 241 T CB 0.723 69.698 68.868 0.178 0.000 0.928 241 T HN -0.115 nan 8.240 nan 0.000 0.688 242 P HA -0.083 nan 4.420 nan 0.000 0.214 242 P C 1.003 178.333 177.300 0.049 0.000 1.163 242 P CA 0.951 64.078 63.100 0.045 0.000 0.883 242 P CB -0.175 31.536 31.700 0.019 0.000 0.788 243 A N 1.044 123.892 122.820 0.047 0.000 3.076 243 A HA 0.261 4.578 4.320 -0.005 0.000 0.269 243 A C 0.462 178.078 177.584 0.054 0.000 1.916 243 A CA 0.301 52.364 52.037 0.044 0.000 1.492 243 A CB -1.623 17.398 19.000 0.036 0.000 1.000 243 A HN 0.375 nan 8.150 nan 0.000 0.615 244 T N -2.997 111.595 114.554 0.063 0.000 2.916 244 T HA 0.609 4.956 4.350 -0.005 0.000 0.292 244 T C 1.232 175.978 174.700 0.076 0.000 1.064 244 T CA -0.068 62.078 62.100 0.077 0.000 1.011 244 T CB 1.682 70.609 68.868 0.099 0.000 1.152 244 T HN 0.319 nan 8.240 nan 0.000 0.510 245 G N 0.024 108.878 108.800 0.090 0.000 2.430 245 G HA2 0.200 4.157 3.960 -0.005 0.000 0.216 245 G HA3 0.200 4.157 3.960 -0.005 0.000 0.216 245 G C 0.427 175.388 174.900 0.101 0.000 1.146 245 G CA 0.231 45.385 45.100 0.089 0.000 0.793 245 G HN 0.746 nan 8.290 nan 0.000 0.537 246 T N 2.801 117.430 114.554 0.125 0.000 3.410 246 T HA 0.368 4.715 4.350 -0.005 0.000 0.328 246 T C -2.789 172.027 174.700 0.195 0.000 1.567 246 T CA -0.924 61.264 62.100 0.148 0.000 1.626 246 T CB 2.189 71.120 68.868 0.106 0.000 0.939 246 T HN 0.077 nan 8.240 nan 0.000 0.656 247 P HA 0.406 nan 4.420 nan 0.000 0.275 247 P C -0.798 176.562 177.300 0.100 0.000 1.228 247 P CA -0.310 62.858 63.100 0.114 0.000 0.786 247 P CB 1.362 33.109 31.700 0.078 0.000 0.927 248 V N 3.504 123.459 119.914 0.068 0.000 2.567 248 V HA 0.117 4.233 4.120 -0.005 0.000 0.298 248 V C 0.691 176.794 176.094 0.015 0.000 1.047 248 V CA -0.888 61.425 62.300 0.022 0.000 0.880 248 V CB 1.866 33.655 31.823 -0.056 0.000 1.009 248 V HN 0.556 nan 8.190 nan 0.000 0.429 249 V N 2.466 122.389 119.914 0.014 0.000 3.432 249 V HA 0.713 4.830 4.120 -0.005 0.000 0.304 249 V C 1.219 177.322 176.094 0.015 0.000 1.107 249 V CA 0.712 63.023 62.300 0.017 0.000 1.153 249 V CB 0.550 32.378 31.823 0.009 0.000 1.072 249 V HN 2.099 nan 8.190 nan 0.000 0.485 250 G N 1.190 110.008 108.800 0.029 0.000 2.272 250 G HA2 0.070 4.026 3.960 -0.005 0.000 0.280 250 G HA3 0.070 4.026 3.960 -0.005 0.000 0.280 250 G C 0.354 175.278 174.900 0.040 0.000 1.067 250 G CA 0.360 45.479 45.100 0.032 0.000 0.902 250 G HN 1.900 nan 8.290 nan 0.000 0.500 251 G N -1.371 107.472 108.800 0.070 0.000 2.887 251 G HA2 0.748 4.705 3.960 -0.005 0.000 0.277 251 G HA3 0.748 4.705 3.960 -0.005 0.000 0.277 251 G C 0.446 175.410 174.900 0.107 0.000 1.346 251 G CA -1.199 43.945 45.100 0.073 0.000 1.058 251 G HN 0.728 nan 8.290 nan 0.000 0.535 252 L N 0.847 122.119 121.223 0.081 0.000 2.554 252 L HA 0.136 4.473 4.340 -0.005 0.000 0.293 252 L C 1.245 178.155 176.870 0.066 0.000 1.252 252 L CA -0.101 54.773 54.840 0.057 0.000 0.862 252 L CB 0.282 42.361 42.059 0.033 0.000 1.113 252 L HN 0.608 nan 8.230 nan 0.000 0.510 253 S N 1.173 116.855 115.700 -0.029 0.000 2.672 253 S HA 0.158 4.624 4.470 -0.005 0.000 0.276 253 S C 0.709 174.958 174.600 -0.585 0.000 1.207 253 S CA -0.697 57.344 58.200 -0.265 0.000 1.002 253 S CB 0.873 64.031 63.200 -0.069 0.000 0.998 253 S HN 0.568 nan 8.310 nan 0.000 0.542 254 Y N 1.820 121.228 120.300 -1.487 0.000 2.151 254 Y HA -0.215 4.331 4.550 -0.007 0.000 0.284 254 Y C 2.505 178.190 175.900 -0.359 0.000 1.166 254 Y CA 2.049 59.644 58.100 -0.841 0.000 1.163 254 Y CB -0.276 37.729 38.460 -0.759 0.000 0.974 254 Y HN 0.719 nan 8.280 nan 0.000 0.511 255 R N 0.148 120.548 120.500 -0.167 0.000 2.070 255 R HA -0.181 4.155 4.340 -0.005 0.000 0.233 255 R C 2.253 178.501 176.300 -0.087 0.000 1.137 255 R CA 2.066 58.115 56.100 -0.085 0.000 0.945 255 R CB -0.399 29.895 30.300 -0.010 0.000 0.845 255 R HN 0.478 nan 8.270 nan 0.000 0.430 256 E N -0.432 119.719 120.200 -0.082 0.000 2.085 256 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 256 E C 2.112 178.713 176.600 0.001 0.000 0.994 256 E CA 1.136 57.521 56.400 -0.025 0.000 0.801 256 E CB -0.264 29.414 29.700 -0.037 0.000 0.743 256 E HN 0.526 nan 8.360 nan 0.000 0.453 257 G N 1.553 110.310 108.800 -0.071 0.000 2.446 257 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.217 257 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.217 257 G C 1.585 176.443 174.900 -0.070 0.000 1.168 257 G CA 0.614 45.712 45.100 -0.004 0.000 0.771 257 G HN 0.100 nan 8.290 nan 0.000 0.551 258 L N -1.131 119.954 121.223 -0.230 0.000 2.141 258 L HA -0.021 4.316 4.340 -0.005 0.000 0.209 258 L C 2.566 179.386 176.870 -0.083 0.000 1.094 258 L CA 0.840 55.541 54.840 -0.231 0.000 0.763 258 L CB -0.383 41.477 42.059 -0.331 0.000 0.908 258 L HN 0.292 nan 8.230 nan 0.000 0.437 259 Y N 0.797 121.029 120.300 -0.114 0.000 2.224 259 Y HA -0.241 4.305 4.550 -0.007 0.000 0.289 259 Y C 2.337 178.214 175.900 -0.038 0.000 1.146 259 Y CA 1.413 59.476 58.100 -0.062 0.000 1.182 259 Y CB -0.054 38.371 38.460 -0.060 0.000 0.983 259 Y HN 0.029 nan 8.280 nan 0.000 0.524 260 I N -0.534 120.046 120.570 0.017 0.000 2.163 260 I HA -0.321 3.846 4.170 -0.005 0.000 0.240 260 I C 2.521 178.606 176.117 -0.054 0.000 1.081 260 I CA 1.943 63.222 61.300 -0.034 0.000 1.353 260 I CB -0.930 37.091 38.000 0.035 0.000 1.054 260 I HN 0.320 nan 8.210 nan 0.000 0.407 261 T N -1.700 112.831 114.554 -0.038 0.000 2.881 261 T HA -0.174 4.173 4.350 -0.005 0.000 0.270 261 T C 1.575 176.223 174.700 -0.087 0.000 1.068 261 T CA 1.302 63.353 62.100 -0.082 0.000 1.131 261 T CB -0.403 68.358 68.868 -0.179 0.000 0.871 261 T HN 0.417 nan 8.240 nan 0.000 0.479 262 E N 0.615 120.739 120.200 -0.127 0.000 2.046 262 E HA -0.087 4.260 4.350 -0.005 0.000 0.190 262 E C 2.550 179.104 176.600 -0.076 0.000 0.982 262 E CA 0.925 57.266 56.400 -0.098 0.000 0.800 262 E CB -0.026 29.579 29.700 -0.158 0.000 0.756 262 E HN 0.463 nan 8.360 nan 0.000 0.449 263 E N 0.776 120.845 120.200 -0.218 0.000 2.106 263 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 263 E C 2.115 178.798 176.600 0.139 0.000 0.984 263 E CA 0.605 56.959 56.400 -0.077 0.000 0.806 263 E CB -0.089 29.540 29.700 -0.118 0.000 0.750 263 E HN 0.330 nan 8.360 nan 0.000 0.458 264 I N 0.381 121.050 120.570 0.166 0.000 2.252 264 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 264 I C 2.447 178.585 176.117 0.036 0.000 1.102 264 I CA 1.016 62.421 61.300 0.176 0.000 1.385 264 I CB -0.288 37.791 38.000 0.132 0.000 1.064 264 I HN 0.102 nan 8.210 nan 0.000 0.414 265 Y N 2.178 122.435 120.300 -0.071 0.000 2.145 265 Y HA -0.265 4.282 4.550 -0.004 0.000 0.286 265 Y C 2.314 178.192 175.900 -0.036 0.000 1.145 265 Y CA 1.595 59.660 58.100 -0.059 0.000 1.148 265 Y CB -0.422 37.999 38.460 -0.066 0.000 0.981 265 Y HN -0.050 nan 8.280 nan 0.000 0.507 266 K N -0.404 119.842 120.400 -0.257 0.000 2.442 266 K HA -0.144 4.173 4.320 -0.005 0.000 0.199 266 K C 1.868 178.276 176.600 -0.319 0.000 1.044 266 K CA 1.535 57.623 56.287 -0.333 0.000 0.941 266 K CB -0.281 32.144 32.500 -0.124 0.000 0.759 266 K HN 0.630 nan 8.250 nan 0.000 0.472 267 T N -3.844 110.519 114.554 -0.319 0.000 3.057 267 T HA 0.099 4.446 4.350 -0.005 0.000 0.254 267 T C 1.533 176.080 174.700 -0.255 0.000 1.094 267 T CA 0.604 62.494 62.100 -0.350 0.000 1.088 267 T CB 0.231 68.782 68.868 -0.527 0.000 0.934 267 T HN 0.286 nan 8.240 nan 0.000 0.497 268 G N 1.549 110.202 108.800 -0.245 0.000 2.175 268 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.265 268 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.265 268 G C 0.602 175.466 174.900 -0.060 0.000 0.979 268 G CA 0.611 45.619 45.100 -0.153 0.000 0.663 268 G HN 0.604 nan 8.290 nan 0.000 0.533 269 L N -0.301 120.876 121.223 -0.077 0.000 2.653 269 L HA 0.392 4.729 4.340 -0.005 0.000 0.231 269 L C 1.175 178.055 176.870 0.016 0.000 1.153 269 L CA -0.647 54.172 54.840 -0.035 0.000 0.933 269 L CB 0.136 42.156 42.059 -0.065 0.000 1.175 269 L HN 0.236 nan 8.230 nan 0.000 0.473 270 L N -0.336 120.912 121.223 0.042 0.000 2.534 270 L HA -0.030 4.306 4.340 -0.005 0.000 0.271 270 L C 1.160 178.084 176.870 0.091 0.000 1.178 270 L CA 0.855 55.737 54.840 0.070 0.000 0.907 270 L CB 1.126 43.224 42.059 0.065 0.000 1.164 270 L HN -0.047 nan 8.230 nan 0.000 0.482 271 S N 2.462 118.214 115.700 0.086 0.000 2.599 271 S HA 0.492 4.958 4.470 -0.005 0.000 0.236 271 S C 0.410 174.938 174.600 -0.120 0.000 1.077 271 S CA 0.345 58.548 58.200 0.006 0.000 0.906 271 S CB 0.170 63.433 63.200 0.105 0.000 0.804 271 S HN 0.857 nan 8.310 nan 0.000 0.497 272 G N 0.743 109.558 108.800 0.025 0.000 2.733 272 G HA2 0.627 4.583 3.960 -0.005 0.000 0.297 272 G HA3 0.627 4.583 3.960 -0.005 0.000 0.297 272 G C -2.023 172.859 174.900 -0.030 0.000 1.422 272 G CA -0.463 44.665 45.100 0.048 0.000 0.942 272 G HN 0.300 nan 8.290 nan 0.000 0.510 273 L N 0.599 121.804 121.223 -0.030 0.000 2.350 273 L HA 0.658 4.995 4.340 -0.005 0.000 0.260 273 L C -1.351 175.474 176.870 -0.074 0.000 1.015 273 L CA -1.042 53.723 54.840 -0.125 0.000 0.821 273 L CB 2.737 44.754 42.059 -0.070 0.000 1.370 273 L HN 0.422 nan 8.230 nan 0.000 0.416 274 D N 4.018 124.348 120.400 -0.116 0.000 2.686 274 D HA 0.340 4.977 4.640 -0.005 0.000 0.249 274 D C -0.744 175.505 176.300 -0.086 0.000 1.260 274 D CA -0.215 53.746 54.000 -0.065 0.000 0.910 274 D CB 2.592 43.355 40.800 -0.062 0.000 1.323 274 D HN 0.157 nan 8.370 nan 0.000 0.561 275 I N 3.488 124.017 120.570 -0.068 0.000 2.377 275 I HA 0.232 4.399 4.170 -0.005 0.000 0.282 275 I C 0.155 176.230 176.117 -0.070 0.000 1.091 275 I CA -0.242 61.008 61.300 -0.083 0.000 1.207 275 I CB -0.037 37.910 38.000 -0.089 0.000 1.429 275 I HN 0.179 nan 8.210 nan 0.000 0.491 276 M N 4.016 123.539 119.600 -0.127 0.000 2.654 276 M HA 0.481 4.958 4.480 -0.005 0.000 0.310 276 M C 0.768 177.021 176.300 -0.079 0.000 1.211 276 M CA -0.317 54.904 55.300 -0.132 0.000 0.947 276 M CB 1.325 33.745 32.600 -0.299 0.000 1.647 276 M HN 0.256 nan 8.290 nan 0.000 0.481 277 E N -1.296 118.897 120.200 -0.011 0.000 3.927 277 E HA -0.114 4.233 4.350 -0.005 0.000 0.330 277 E C -0.749 175.881 176.600 0.050 0.000 0.751 277 E CA 0.329 56.755 56.400 0.043 0.000 1.254 277 E CB -1.991 27.740 29.700 0.052 0.000 1.643 277 E HN 0.547 nan 8.360 nan 0.000 0.430 278 V N 2.457 122.393 119.914 0.036 0.000 2.446 278 V HA 0.089 4.206 4.120 -0.005 0.000 0.276 278 V C 0.840 176.958 176.094 0.040 0.000 1.030 278 V CA 0.162 62.485 62.300 0.038 0.000 1.033 278 V CB 0.857 32.695 31.823 0.026 0.000 0.993 278 V HN 0.131 nan 8.190 nan 0.000 0.477 279 N N 7.625 126.350 118.700 0.042 0.000 2.898 279 N HA 0.325 5.062 4.740 -0.005 0.000 0.245 279 N C -1.846 173.682 175.510 0.030 0.000 1.185 279 N CA -2.038 51.034 53.050 0.036 0.000 0.879 279 N CB 1.817 40.326 38.487 0.038 0.000 1.157 279 N HN 0.223 nan 8.380 nan 0.000 0.503 280 P HA -0.179 nan 4.420 nan 0.000 0.219 280 P C 1.067 178.379 177.300 0.019 0.000 1.149 280 P CA 1.700 64.814 63.100 0.022 0.000 0.835 280 P CB 0.212 31.925 31.700 0.021 0.000 0.778 281 T N -4.687 109.878 114.554 0.017 0.000 3.067 281 T HA 0.063 4.409 4.350 -0.005 0.000 0.257 281 T C 1.386 176.094 174.700 0.014 0.000 1.105 281 T CA 0.351 62.459 62.100 0.014 0.000 1.104 281 T CB -0.835 68.040 68.868 0.010 0.000 0.925 281 T HN 0.079 nan 8.240 nan 0.000 0.498 282 L N 1.571 122.805 121.223 0.019 0.000 2.627 282 L HA 0.343 4.680 4.340 -0.005 0.000 0.232 282 L C 1.349 178.231 176.870 0.020 0.000 1.150 282 L CA -0.496 54.356 54.840 0.020 0.000 0.917 282 L CB -0.523 41.553 42.059 0.027 0.000 1.104 282 L HN 0.341 nan 8.230 nan 0.000 0.445 283 G N 0.023 108.834 108.800 0.017 0.000 2.355 283 G HA2 0.137 4.094 3.960 -0.005 0.000 0.276 283 G HA3 0.137 4.094 3.960 -0.005 0.000 0.276 283 G C 0.625 175.531 174.900 0.009 0.000 1.198 283 G CA -0.427 44.681 45.100 0.014 0.000 0.876 283 G HN 0.198 nan 8.290 nan 0.000 0.478 284 K N 0.374 120.778 120.400 0.007 0.000 2.515 284 K HA 0.019 4.336 4.320 -0.005 0.000 0.196 284 K C 0.862 177.462 176.600 0.001 0.000 1.038 284 K CA 1.052 57.341 56.287 0.003 0.000 0.967 284 K CB -0.056 32.444 32.500 0.001 0.000 0.780 284 K HN 0.726 nan 8.250 nan 0.000 0.483 285 T N -5.277 109.277 114.554 0.001 0.000 2.827 285 T HA 0.145 4.492 4.350 -0.005 0.000 0.328 285 T C -2.736 171.964 174.700 0.001 0.000 1.598 285 T CA -1.440 60.660 62.100 -0.001 0.000 1.043 285 T CB 1.699 70.564 68.868 -0.005 0.000 1.447 285 T HN -0.352 nan 8.240 nan 0.000 0.491 286 P HA -0.179 nan 4.420 nan 0.000 0.216 286 P C 1.556 178.856 177.300 0.001 0.000 1.157 286 P CA 1.797 64.898 63.100 0.002 0.000 0.880 286 P CB 0.114 31.814 31.700 0.000 0.000 0.791 287 E N 0.998 121.197 120.200 -0.003 0.000 2.048 287 E HA -0.272 4.075 4.350 -0.005 0.000 0.202 287 E C 1.826 178.425 176.600 -0.002 0.000 1.021 287 E CA 2.029 58.426 56.400 -0.006 0.000 0.825 287 E CB -1.230 28.463 29.700 -0.012 0.000 0.756 287 E HN 0.284 nan 8.360 nan 0.000 0.454 288 E N -0.208 119.991 120.200 -0.002 0.000 2.114 288 E HA -0.195 4.152 4.350 -0.005 0.000 0.199 288 E C 2.279 178.888 176.600 0.015 0.000 1.008 288 E CA 1.746 58.148 56.400 0.004 0.000 0.810 288 E CB -0.186 29.516 29.700 0.003 0.000 0.739 288 E HN 0.258 nan 8.360 nan 0.000 0.456 289 V N 1.151 121.074 119.914 0.014 0.000 2.323 289 V HA -0.194 3.923 4.120 -0.005 0.000 0.244 289 V C 2.373 178.478 176.094 0.019 0.000 1.041 289 V CA 2.068 64.380 62.300 0.019 0.000 1.025 289 V CB -0.743 31.090 31.823 0.016 0.000 0.656 289 V HN 0.289 nan 8.190 nan 0.000 0.451 290 T N -0.284 114.278 114.554 0.013 0.000 2.788 290 T HA -0.236 4.111 4.350 -0.005 0.000 0.268 290 T C 2.029 176.738 174.700 0.016 0.000 1.044 290 T CA 1.689 63.796 62.100 0.012 0.000 1.139 290 T CB -0.262 68.609 68.868 0.005 0.000 0.867 290 T HN 0.350 nan 8.240 nan 0.000 0.454 291 R N 0.489 120.997 120.500 0.015 0.000 2.070 291 R HA -0.127 4.209 4.340 -0.005 0.000 0.233 291 R C 2.527 178.857 176.300 0.051 0.000 1.137 291 R CA 1.844 57.956 56.100 0.021 0.000 0.945 291 R CB -0.599 29.709 30.300 0.013 0.000 0.845 291 R HN 0.306 nan 8.270 nan 0.000 0.430 292 T N 0.528 115.114 114.554 0.053 0.000 2.674 292 T HA -0.112 4.234 4.350 -0.005 0.000 0.265 292 T C 1.863 176.595 174.700 0.053 0.000 1.039 292 T CA 1.597 63.738 62.100 0.068 0.000 1.150 292 T CB -0.235 68.667 68.868 0.058 0.000 0.864 292 T HN 0.047 nan 8.240 nan 0.000 0.427 293 V N 2.747 122.682 119.914 0.035 0.000 2.392 293 V HA -0.199 3.918 4.120 -0.005 0.000 0.249 293 V C 2.365 178.472 176.094 0.022 0.000 1.059 293 V CA 1.514 63.827 62.300 0.023 0.000 1.051 293 V CB -0.625 31.209 31.823 0.019 0.000 0.658 293 V HN 0.482 nan 8.190 nan 0.000 0.455 294 N N 0.167 118.887 118.700 0.033 0.000 2.216 294 N HA -0.118 4.619 4.740 -0.005 0.000 0.183 294 N C 2.123 177.678 175.510 0.076 0.000 1.017 294 N CA 1.879 54.952 53.050 0.040 0.000 0.861 294 N CB -0.460 38.046 38.487 0.031 0.000 0.986 294 N HN 0.642 nan 8.380 nan 0.000 0.428 295 T N -0.805 113.823 114.554 0.124 0.000 2.995 295 T HA 0.138 4.484 4.350 -0.005 0.000 0.269 295 T C 1.882 176.592 174.700 0.017 0.000 1.091 295 T CA 1.002 63.239 62.100 0.229 0.000 1.128 295 T CB -0.008 69.088 68.868 0.380 0.000 0.891 295 T HN 0.134 nan 8.240 nan 0.000 0.492 296 A N 1.049 123.857 122.820 -0.020 0.000 1.854 296 A HA 0.148 4.464 4.320 -0.005 0.000 0.214 296 A C 2.593 180.104 177.584 -0.122 0.000 1.192 296 A CA 1.471 53.442 52.037 -0.111 0.000 0.611 296 A CB -1.081 17.882 19.000 -0.062 0.000 0.832 296 A HN 0.403 nan 8.150 nan 0.000 0.442 297 V N 0.157 120.037 119.914 -0.057 0.000 2.392 297 V HA -0.293 3.824 4.120 -0.005 0.000 0.249 297 V C 3.012 179.067 176.094 -0.064 0.000 1.059 297 V CA 2.027 64.299 62.300 -0.047 0.000 1.051 297 V CB -1.205 30.610 31.823 -0.013 0.000 0.658 297 V HN 0.625 nan 8.190 nan 0.000 0.455 298 A N -0.404 122.385 122.820 -0.052 0.000 1.873 298 A HA -0.119 4.197 4.320 -0.005 0.000 0.215 298 A C 2.196 179.673 177.584 -0.178 0.000 1.186 298 A CA 1.610 53.610 52.037 -0.063 0.000 0.616 298 A CB -0.488 18.539 19.000 0.046 0.000 0.823 298 A HN 0.490 nan 8.150 nan 0.000 0.442 299 L N -0.521 120.538 121.223 -0.273 0.000 2.083 299 L HA -0.180 4.157 4.340 -0.005 0.000 0.209 299 L C 2.796 179.446 176.870 -0.368 0.000 1.083 299 L CA 1.737 56.335 54.840 -0.404 0.000 0.752 299 L CB -0.952 40.717 42.059 -0.650 0.000 0.899 299 L HN 0.380 nan 8.230 nan 0.000 0.433 300 T N 0.390 114.766 114.554 -0.297 0.000 2.643 300 T HA -0.188 4.159 4.350 -0.005 0.000 0.264 300 T C 1.945 176.505 174.700 -0.233 0.000 1.045 300 T CA 1.274 63.218 62.100 -0.260 0.000 1.155 300 T CB -0.410 68.393 68.868 -0.108 0.000 0.863 300 T HN 0.187 nan 8.240 nan 0.000 0.420 301 L N 1.075 122.232 121.223 -0.111 0.000 2.189 301 L HA -0.164 4.173 4.340 -0.005 0.000 0.214 301 L C 2.814 179.587 176.870 -0.163 0.000 1.097 301 L CA 0.929 55.732 54.840 -0.062 0.000 0.764 301 L CB -0.598 41.431 42.059 -0.049 0.000 0.900 301 L HN 0.270 nan 8.230 nan 0.000 0.436 302 S N -0.947 114.614 115.700 -0.232 0.000 2.355 302 S HA -0.190 4.277 4.470 -0.005 0.000 0.222 302 S C 2.103 176.508 174.600 -0.324 0.000 1.031 302 S CA 1.399 59.445 58.200 -0.257 0.000 0.993 302 S CB -0.259 62.795 63.200 -0.243 0.000 0.859 302 S HN 0.550 nan 8.310 nan 0.000 0.453 303 C N 0.884 119.924 119.300 -0.433 0.000 2.409 303 C HA 0.041 4.498 4.460 -0.005 0.000 0.284 303 C C 1.089 175.731 174.990 -0.579 0.000 1.354 303 C CA 0.250 58.940 59.018 -0.546 0.000 1.787 303 C CB -1.683 25.514 27.740 -0.905 0.000 1.900 303 C HN 0.568 nan 8.230 nan 0.000 0.520 304 F N 0.420 120.195 119.950 -0.292 0.000 2.963 304 F HA 0.493 5.016 4.527 -0.007 0.000 0.321 304 F C 1.311 176.824 175.800 -0.478 0.000 1.234 304 F CA 0.197 57.963 58.000 -0.391 0.000 1.296 304 F CB -0.446 38.243 39.000 -0.519 0.000 0.981 304 F HN 0.299 nan 8.300 nan 0.000 0.507 305 G N -0.453 107.674 108.800 -1.121 0.000 3.597 305 G HA2 -0.264 3.692 3.960 -0.005 0.000 0.202 305 G HA3 -0.264 3.692 3.960 -0.005 0.000 0.202 305 G C 0.422 174.966 174.900 -0.593 0.000 1.702 305 G CA -0.368 44.059 45.100 -1.122 0.000 1.354 305 G HN 0.108 nan 8.290 nan 0.000 0.609 306 T N 3.736 118.117 114.554 -0.288 0.000 2.276 306 T HA 0.183 4.530 4.350 -0.005 0.000 0.202 306 T C 0.412 175.025 174.700 -0.146 0.000 1.117 306 T CA 1.487 63.492 62.100 -0.159 0.000 1.808 306 T CB -0.297 68.503 68.868 -0.113 0.000 1.045 306 T HN 0.527 nan 8.240 nan 0.000 0.441 307 K N 2.854 123.205 120.400 -0.081 0.000 2.098 307 K HA 0.334 4.650 4.320 -0.005 0.000 0.258 307 K C 1.339 177.933 176.600 -0.010 0.000 0.973 307 K CA -0.942 55.326 56.287 -0.031 0.000 0.898 307 K CB 1.252 33.763 32.500 0.019 0.000 1.057 307 K HN 0.373 nan 8.250 nan 0.000 0.447 308 R N 1.220 121.723 120.500 0.005 0.000 2.189 308 R HA -0.125 4.212 4.340 -0.005 0.000 0.218 308 R C 1.546 177.863 176.300 0.028 0.000 1.074 308 R CA 1.345 57.456 56.100 0.020 0.000 0.991 308 R CB 0.149 30.469 30.300 0.033 0.000 0.883 308 R HN 0.704 nan 8.270 nan 0.000 0.457 309 E N -0.305 119.916 120.200 0.034 0.000 2.358 309 E HA 0.081 4.428 4.350 -0.005 0.000 0.195 309 E C 0.516 177.135 176.600 0.030 0.000 1.010 309 E CA 0.481 56.903 56.400 0.036 0.000 0.856 309 E CB 0.309 30.038 29.700 0.047 0.000 0.795 309 E HN 0.191 nan 8.360 nan 0.000 0.504 310 G N 0.297 109.114 108.800 0.028 0.000 2.428 310 G HA2 -0.045 3.912 3.960 -0.005 0.000 0.681 310 G HA3 -0.045 3.912 3.960 -0.005 0.000 0.681 310 G C -1.749 173.178 174.900 0.046 0.000 1.340 310 G CA -0.629 44.486 45.100 0.025 0.000 0.915 310 G HN 0.112 nan 8.290 nan 0.000 0.645 311 N N 0.775 119.500 118.700 0.041 0.000 2.310 311 N HA 0.494 5.231 4.740 -0.005 0.000 0.292 311 N C -0.928 174.631 175.510 0.083 0.000 1.049 311 N CA -0.652 52.428 53.050 0.050 0.000 0.849 311 N CB 1.873 40.365 38.487 0.008 0.000 1.532 311 N HN 0.897 nan 8.380 nan 0.000 0.479 312 H N -0.771 118.320 119.070 0.036 0.000 2.637 312 H HA 0.423 4.977 4.556 -0.004 0.000 0.363 312 H C -0.911 174.533 175.328 0.194 0.000 1.131 312 H CA -0.605 55.506 56.048 0.104 0.000 1.183 312 H CB 1.952 31.769 29.762 0.092 0.000 1.637 312 H HN 0.220 nan 8.280 nan 0.000 0.531 313 K N 3.617 124.181 120.400 0.273 0.000 2.349 313 K HA 0.214 4.531 4.320 -0.005 0.000 0.288 313 K C -2.363 174.278 176.600 0.068 0.000 1.058 313 K CA -1.456 54.889 56.287 0.097 0.000 0.953 313 K CB 0.469 33.039 32.500 0.116 0.000 0.997 313 K HN 0.435 nan 8.250 nan 0.000 0.477 314 P HA -0.059 nan 4.420 nan 0.000 0.268 314 P C -0.697 176.610 177.300 0.011 0.000 1.208 314 P CA 0.355 63.453 63.100 -0.004 0.000 0.777 314 P CB 0.479 32.156 31.700 -0.039 0.000 0.875 315 E N -2.256 117.961 120.200 0.028 0.000 3.916 315 E HA -0.168 4.178 4.350 -0.005 0.000 0.331 315 E C -0.578 175.998 176.600 -0.041 0.000 0.729 315 E CA 1.006 57.404 56.400 -0.003 0.000 1.222 315 E CB -1.775 27.915 29.700 -0.016 0.000 1.633 315 E HN 0.468 nan 8.360 nan 0.000 0.437 316 T N 0.867 115.379 114.554 -0.070 0.000 2.779 316 T HA 0.307 4.654 4.350 -0.005 0.000 0.280 316 T C -0.639 173.906 174.700 -0.258 0.000 0.987 316 T CA -0.662 61.304 62.100 -0.224 0.000 0.966 316 T CB 1.449 70.066 68.868 -0.418 0.000 0.933 316 T HN 0.084 nan 8.240 nan 0.000 0.442 317 D N 1.634 121.918 120.400 -0.195 0.000 2.380 317 D HA 0.171 4.808 4.640 -0.005 0.000 0.230 317 D C 0.021 176.248 176.300 -0.123 0.000 1.154 317 D CA -0.455 53.487 54.000 -0.097 0.000 0.859 317 D CB 0.312 41.087 40.800 -0.041 0.000 1.045 317 D HN 0.490 nan 8.370 nan 0.000 0.495 318 Y N 2.692 122.993 120.300 0.003 0.000 2.619 318 Y HA 0.153 4.705 4.550 0.004 0.000 0.308 318 Y C 0.443 176.339 175.900 -0.006 0.000 1.192 318 Y CA 0.181 58.281 58.100 0.001 0.000 1.319 318 Y CB -0.127 38.329 38.460 -0.006 0.000 1.030 318 Y HN 0.314 nan 8.280 nan 0.000 0.517 319 L N 0.000 121.281 121.223 0.097 0.000 2.949 319 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 319 L CA 0.000 54.875 54.840 0.058 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502