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_C 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 0.000 176.636 176.600 0.060 0.000 0.988 6 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 6 K CB 0.000 32.529 32.500 0.048 0.000 1.064 7 P HA 0.519 nan 4.420 nan 0.000 0.293 7 P C -0.916 176.398 177.300 0.024 0.000 1.291 7 P CA -0.686 62.444 63.100 0.049 0.000 0.867 7 P CB 0.792 32.508 31.700 0.026 0.000 1.074 8 I N 2.092 122.628 120.570 -0.057 0.000 2.418 8 I HA 0.358 4.527 4.170 -0.001 0.000 0.287 8 I C 0.051 176.097 176.117 -0.118 0.000 1.008 8 I CA -0.554 60.625 61.300 -0.200 0.000 1.104 8 I CB 1.604 39.336 38.000 -0.447 0.000 1.264 8 I HN 0.418 nan 8.210 nan 0.000 0.438 9 E N 6.088 126.239 120.200 -0.082 0.000 2.185 9 E HA 0.484 4.833 4.350 -0.001 0.000 0.261 9 E C -1.293 175.297 176.600 -0.017 0.000 0.879 9 E CA -0.677 55.707 56.400 -0.026 0.000 0.756 9 E CB 1.465 31.170 29.700 0.009 0.000 1.152 9 E HN 0.349 nan 8.360 nan 0.000 0.416 10 I N 5.645 126.214 120.570 -0.000 0.000 2.371 10 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 10 I C -0.391 175.749 176.117 0.039 0.000 1.028 10 I CA 0.071 61.380 61.300 0.015 0.000 1.345 10 I CB 0.944 38.951 38.000 0.012 0.000 1.407 10 I HN 0.508 nan 8.210 nan 0.000 0.501 11 I N 6.178 126.759 120.570 0.018 0.000 2.448 11 I HA 0.406 4.576 4.170 -0.001 0.000 0.281 11 I C 0.584 176.724 176.117 0.038 0.000 1.027 11 I CA -0.517 60.782 61.300 -0.001 0.000 1.111 11 I CB 1.515 39.459 38.000 -0.094 0.000 1.236 11 I HN 0.638 nan 8.210 nan 0.000 0.452 12 G N 4.362 113.197 108.800 0.057 0.000 2.380 12 G HA2 0.513 4.473 3.960 -0.001 0.000 0.262 12 G HA3 0.513 4.473 3.960 -0.001 0.000 0.262 12 G C 0.020 174.993 174.900 0.122 0.000 1.243 12 G CA -0.330 44.817 45.100 0.079 0.000 0.865 12 G HN 0.760 nan 8.290 nan 0.000 0.513 13 A N 4.825 127.767 122.820 0.203 0.000 3.150 13 A HA 0.621 4.941 4.320 -0.001 0.000 0.328 13 A C -2.169 175.709 177.584 0.490 0.000 1.104 13 A CA -1.309 50.974 52.037 0.410 0.000 0.937 13 A CB 0.867 20.068 19.000 0.334 0.000 1.073 13 A HN 0.392 nan 8.150 nan 0.000 0.497 14 P HA -0.003 nan 4.420 nan 0.000 0.219 14 P C -0.768 176.822 177.300 0.484 0.000 1.501 14 P CA 1.042 64.368 63.100 0.377 0.000 1.124 14 P CB -0.808 31.049 31.700 0.262 0.000 1.848 15 F N 0.958 120.992 119.950 0.141 0.000 2.579 15 F HA 0.489 5.016 4.527 -0.001 0.000 0.324 15 F C 0.980 176.778 175.800 -0.003 0.000 1.058 15 F CA -0.502 57.490 58.000 -0.014 0.000 0.944 15 F CB 1.896 40.696 39.000 -0.334 0.000 1.245 15 F HN -0.030 nan 8.300 nan 0.000 0.477 16 S N 0.747 115.917 115.700 -0.883 0.000 2.700 16 S HA 0.143 4.613 4.470 -0.001 0.000 0.272 16 S C 0.686 174.889 174.600 -0.661 0.000 1.052 16 S CA -0.402 57.472 58.200 -0.543 0.000 1.317 16 S CB -0.088 62.952 63.200 -0.266 0.000 1.212 16 S HN 0.519 nan 8.310 nan 0.000 0.675 17 K N 2.458 122.143 120.400 -1.191 0.000 2.585 17 K HA 0.246 4.566 4.320 -0.001 0.000 0.194 17 K C 1.745 178.191 176.600 -0.256 0.000 1.037 17 K CA 0.833 56.773 56.287 -0.579 0.000 0.964 17 K CB -0.898 31.375 32.500 -0.378 0.000 0.787 17 K HN 0.575 nan 8.250 nan 0.000 0.488 18 G N 0.233 108.898 108.800 -0.224 0.000 2.443 18 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.219 18 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.219 18 G C 0.163 174.950 174.900 -0.187 0.000 1.131 18 G CA 0.522 45.622 45.100 0.000 0.000 0.775 18 G HN 0.443 nan 8.290 nan 0.000 0.547 19 Q N -1.802 117.817 119.800 -0.302 0.000 2.482 19 Q HA 0.439 4.778 4.340 -0.001 0.000 0.286 19 Q C -2.385 173.470 176.000 -0.241 0.000 1.007 19 Q CA -1.659 53.889 55.803 -0.425 0.000 0.801 19 Q CB 1.550 29.769 28.738 -0.866 0.000 1.455 19 Q HN -0.078 nan 8.270 nan 0.000 0.398 20 P HA -0.194 nan 4.420 nan 0.000 0.216 20 P C -0.448 176.799 177.300 -0.087 0.000 1.150 20 P CA 1.053 64.088 63.100 -0.108 0.000 0.837 20 P CB 0.284 31.939 31.700 -0.075 0.000 0.786 21 R N 0.762 121.212 120.500 -0.083 0.000 2.449 21 R HA 0.370 4.709 4.340 -0.001 0.000 0.296 21 R C 0.949 177.215 176.300 -0.056 0.000 1.047 21 R CA -0.028 56.042 56.100 -0.050 0.000 1.018 21 R CB 0.285 30.572 30.300 -0.022 0.000 0.962 21 R HN 0.126 nan 8.270 nan 0.000 0.428 22 G N 0.217 108.991 108.800 -0.043 0.000 2.425 22 G HA2 0.472 4.431 3.960 -0.001 0.000 0.302 22 G HA3 0.472 4.431 3.960 -0.001 0.000 0.302 22 G C 0.650 175.536 174.900 -0.023 0.000 1.159 22 G CA 0.240 45.313 45.100 -0.044 0.000 0.865 22 G HN 0.677 nan 8.290 nan 0.000 0.515 23 G N -0.943 107.844 108.800 -0.020 0.000 2.796 23 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.198 23 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.198 23 G C 1.490 176.394 174.900 0.007 0.000 1.062 23 G CA 0.825 45.924 45.100 -0.002 0.000 0.752 23 G HN 1.510 nan 8.290 nan 0.000 0.487 24 V N 2.103 122.019 119.914 0.003 0.000 2.439 24 V HA -0.200 3.920 4.120 -0.001 0.000 0.253 24 V C 2.778 178.893 176.094 0.036 0.000 1.074 24 V CA 2.806 65.119 62.300 0.021 0.000 1.076 24 V CB -0.867 30.969 31.823 0.021 0.000 0.664 24 V HN 0.741 nan 8.190 nan 0.000 0.461 25 E N 2.028 122.244 120.200 0.026 0.000 2.153 25 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 25 E C 1.845 178.487 176.600 0.071 0.000 0.988 25 E CA 1.559 57.999 56.400 0.068 0.000 0.811 25 E CB -0.536 29.201 29.700 0.062 0.000 0.746 25 E HN 0.665 nan 8.360 nan 0.000 0.466 26 K N 0.859 121.286 120.400 0.046 0.000 2.555 26 K HA 0.034 4.353 4.320 -0.001 0.000 0.193 26 K C 1.913 178.538 176.600 0.041 0.000 1.032 26 K CA 0.461 56.772 56.287 0.040 0.000 1.004 26 K CB -0.212 32.305 32.500 0.028 0.000 0.804 26 K HN 0.295 nan 8.250 nan 0.000 0.496 27 G N 2.923 111.752 108.800 0.048 0.000 2.679 27 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 27 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 27 G C -1.041 173.884 174.900 0.042 0.000 1.267 27 G CA 0.655 45.781 45.100 0.044 0.000 0.799 27 G HN 0.196 nan 8.290 nan 0.000 0.606 28 P HA -0.078 nan 4.420 nan 0.000 0.220 28 P C 1.964 179.286 177.300 0.037 0.000 1.144 28 P CA 1.853 64.981 63.100 0.048 0.000 0.800 28 P CB -0.109 31.631 31.700 0.067 0.000 0.772 29 A N -0.046 122.796 122.820 0.037 0.000 1.855 29 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 29 A C 2.324 179.921 177.584 0.021 0.000 1.191 29 A CA 1.908 53.962 52.037 0.028 0.000 0.613 29 A CB -1.580 17.437 19.000 0.028 0.000 0.829 29 A HN 0.184 nan 8.150 nan 0.000 0.442 30 A N 0.053 122.886 122.820 0.022 0.000 1.865 30 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 30 A C 2.175 179.768 177.584 0.014 0.000 1.191 30 A CA 1.692 53.739 52.037 0.017 0.000 0.623 30 A CB -0.877 18.134 19.000 0.018 0.000 0.826 30 A HN 0.492 nan 8.150 nan 0.000 0.444 31 L N -1.126 120.105 121.223 0.014 0.000 2.043 31 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 31 L C 2.916 179.791 176.870 0.008 0.000 1.075 31 L CA 1.783 56.628 54.840 0.009 0.000 0.752 31 L CB -0.579 41.484 42.059 0.007 0.000 0.891 31 L HN 0.384 nan 8.230 nan 0.000 0.432 32 R N -0.062 120.445 120.500 0.012 0.000 2.075 32 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 32 R C 2.343 178.647 176.300 0.008 0.000 1.126 32 R CA 1.040 57.146 56.100 0.010 0.000 0.963 32 R CB -0.239 30.068 30.300 0.012 0.000 0.858 32 R HN 0.086 nan 8.270 nan 0.000 0.435 33 K N 1.196 121.601 120.400 0.009 0.000 2.103 33 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 33 K C 1.655 178.259 176.600 0.007 0.000 1.048 33 K CA 1.612 57.904 56.287 0.008 0.000 0.930 33 K CB -0.298 32.208 32.500 0.009 0.000 0.716 33 K HN 0.162 nan 8.250 nan 0.000 0.444 34 A N -0.515 122.309 122.820 0.007 0.000 2.209 34 A HA 0.208 4.527 4.320 -0.001 0.000 0.212 34 A C 1.146 178.734 177.584 0.005 0.000 1.158 34 A CA 0.912 52.953 52.037 0.007 0.000 0.742 34 A CB -0.740 18.264 19.000 0.007 0.000 0.790 34 A HN 0.508 nan 8.150 nan 0.000 0.472 35 G N -1.203 107.599 108.800 0.005 0.000 2.248 35 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.252 35 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.252 35 G C 0.521 175.423 174.900 0.003 0.000 1.085 35 G CA 0.393 45.496 45.100 0.004 0.000 0.845 35 G HN 0.845 nan 8.290 nan 0.000 0.494 36 L N 0.106 121.330 121.223 0.002 0.000 2.017 36 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 36 L C 2.771 179.641 176.870 -0.000 0.000 1.073 36 L CA 2.838 57.679 54.840 0.002 0.000 0.745 36 L CB -0.706 41.354 42.059 0.003 0.000 0.894 36 L HN 0.371 nan 8.230 nan 0.000 0.432 37 V N -0.279 119.633 119.914 -0.002 0.000 2.261 37 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 37 V C 2.565 178.654 176.094 -0.008 0.000 1.047 37 V CA 1.840 64.135 62.300 -0.009 0.000 1.015 37 V CB -0.837 30.982 31.823 -0.007 0.000 0.642 37 V HN 0.392 nan 8.190 nan 0.000 0.446 38 E N 0.477 120.675 120.200 -0.003 0.000 2.085 38 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 38 E C 2.183 178.784 176.600 0.001 0.000 0.994 38 E CA 1.420 57.819 56.400 -0.001 0.000 0.801 38 E CB -0.340 29.361 29.700 0.001 0.000 0.743 38 E HN 0.587 nan 8.360 nan 0.000 0.453 39 K N 0.059 120.460 120.400 0.002 0.000 2.057 39 K HA -0.024 4.296 4.320 -0.001 0.000 0.206 39 K C 2.202 178.805 176.600 0.005 0.000 1.050 39 K CA 0.805 57.095 56.287 0.004 0.000 0.935 39 K CB -0.205 32.298 32.500 0.004 0.000 0.715 39 K HN 0.062 nan 8.250 nan 0.000 0.439 40 L N 1.436 122.658 121.223 -0.001 0.000 2.042 40 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 40 L C 2.256 179.119 176.870 -0.012 0.000 1.076 40 L CA 1.477 56.309 54.840 -0.013 0.000 0.749 40 L CB -0.268 41.762 42.059 -0.048 0.000 0.893 40 L HN 0.165 nan 8.230 nan 0.000 0.432 41 K N -0.090 120.304 120.400 -0.010 0.000 2.103 41 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 41 K C 1.685 178.293 176.600 0.013 0.000 1.048 41 K CA 1.410 57.697 56.287 -0.002 0.000 0.930 41 K CB -0.133 32.365 32.500 -0.004 0.000 0.716 41 K HN 0.400 nan 8.250 nan 0.000 0.444 42 E N 0.730 120.939 120.200 0.015 0.000 2.515 42 E HA -0.076 4.273 4.350 -0.001 0.000 0.201 42 E C 0.708 177.327 176.600 0.031 0.000 1.071 42 E CA 0.580 56.993 56.400 0.021 0.000 0.880 42 E CB -0.028 29.683 29.700 0.018 0.000 0.828 42 E HN 0.391 nan 8.360 nan 0.000 0.540 43 T N -1.611 112.971 114.554 0.047 0.000 2.880 43 T HA 0.106 4.455 4.350 -0.001 0.000 0.279 43 T C 0.827 175.585 174.700 0.098 0.000 0.990 43 T CA -0.855 61.294 62.100 0.082 0.000 0.938 43 T CB 1.245 70.193 68.868 0.134 0.000 1.206 43 T HN 0.114 nan 8.240 nan 0.000 0.573 44 E N -0.269 120.003 120.200 0.119 0.000 2.335 44 E HA 0.114 4.463 4.350 -0.001 0.000 0.191 44 E C -1.068 175.470 176.600 -0.103 0.000 1.150 44 E CA -0.381 56.021 56.400 0.003 0.000 1.001 44 E CB -0.521 29.150 29.700 -0.049 0.000 1.127 44 E HN 0.603 nan 8.360 nan 0.000 0.462 45 Y N 0.103 120.376 120.300 -0.046 0.000 2.536 45 Y HA 0.319 4.869 4.550 -0.001 0.000 0.347 45 Y C 0.216 176.059 175.900 -0.095 0.000 1.000 45 Y CA -1.419 56.628 58.100 -0.088 0.000 1.051 45 Y CB 1.473 39.822 38.460 -0.186 0.000 1.259 45 Y HN -0.020 nan 8.280 nan 0.000 0.468 46 N N 1.420 120.166 118.700 0.077 0.000 2.422 46 N HA 0.303 5.043 4.740 -0.001 0.000 0.264 46 N C -1.317 174.188 175.510 -0.009 0.000 1.063 46 N CA -0.082 52.978 53.050 0.018 0.000 0.959 46 N CB 1.531 40.020 38.487 0.004 0.000 1.087 46 N HN 0.256 nan 8.380 nan 0.000 0.483 47 V N 3.172 123.070 119.914 -0.026 0.000 2.370 47 V HA 0.406 4.525 4.120 -0.001 0.000 0.279 47 V C 0.573 176.647 176.094 -0.033 0.000 1.029 47 V CA -0.709 61.559 62.300 -0.054 0.000 0.870 47 V CB 1.468 33.256 31.823 -0.058 0.000 0.984 47 V HN 0.460 nan 8.190 nan 0.000 0.451 48 R N 2.751 123.233 120.500 -0.030 0.000 2.439 48 R HA 0.324 4.663 4.340 -0.001 0.000 0.310 48 R C -1.393 174.910 176.300 0.006 0.000 0.955 48 R CA -0.563 55.532 56.100 -0.009 0.000 0.853 48 R CB 1.553 31.855 30.300 0.003 0.000 1.171 48 R HN 0.775 nan 8.270 nan 0.000 0.449 49 D N 2.419 122.823 120.400 0.007 0.000 2.347 49 D HA 0.019 4.659 4.640 -0.001 0.000 0.235 49 D C 0.706 177.035 176.300 0.048 0.000 1.149 49 D CA 0.005 54.020 54.000 0.025 0.000 0.850 49 D CB 0.772 41.577 40.800 0.008 0.000 1.061 49 D HN 0.611 nan 8.370 nan 0.000 0.487 50 H N 3.730 122.787 119.070 -0.022 0.000 2.547 50 H HA 0.099 4.655 4.556 -0.001 0.000 0.272 50 H C 0.875 176.185 175.328 -0.030 0.000 0.989 50 H CA 1.352 57.386 56.048 -0.024 0.000 1.214 50 H CB 0.398 30.147 29.762 -0.021 0.000 1.389 50 H HN 0.695 nan 8.280 nan 0.000 0.577 51 G N 0.685 109.553 108.800 0.113 0.000 2.548 51 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.208 51 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.208 51 G C -1.458 173.495 174.900 0.087 0.000 1.308 51 G CA -0.164 44.972 45.100 0.059 0.000 0.924 51 G HN 0.374 nan 8.290 nan 0.000 0.540 52 D N 0.873 121.292 120.400 0.031 0.000 2.381 52 D HA 0.555 5.194 4.640 -0.001 0.000 0.235 52 D C 0.986 177.231 176.300 -0.091 0.000 1.068 52 D CA -0.397 53.602 54.000 -0.002 0.000 0.832 52 D CB 1.078 41.878 40.800 -0.000 0.000 1.101 52 D HN 0.580 nan 8.370 nan 0.000 0.515 53 L N 1.368 122.481 121.223 -0.182 0.000 2.543 53 L HA 0.213 4.552 4.340 -0.001 0.000 0.285 53 L C 0.641 177.116 176.870 -0.659 0.000 1.236 53 L CA -0.114 54.455 54.840 -0.452 0.000 0.871 53 L CB 0.201 41.839 42.059 -0.702 0.000 1.121 53 L HN 0.369 nan 8.230 nan 0.000 0.501 54 A N 4.379 126.881 122.820 -0.530 0.000 2.273 54 A HA 0.612 4.932 4.320 -0.001 0.000 0.320 54 A C -0.730 176.605 177.584 -0.415 0.000 1.358 54 A CA -0.457 51.362 52.037 -0.363 0.000 0.910 54 A CB -0.055 18.845 19.000 -0.167 0.000 1.159 54 A HN 0.441 nan 8.150 nan 0.000 0.526 55 F N 2.303 122.267 119.950 0.024 0.000 2.410 55 F HA 0.393 4.919 4.527 -0.001 0.000 0.348 55 F C 0.811 176.624 175.800 0.022 0.000 1.106 55 F CA -0.648 57.353 58.000 0.001 0.000 1.163 55 F CB 1.467 40.480 39.000 0.022 0.000 1.129 55 F HN 0.453 nan 8.300 nan 0.000 0.516 56 V N 0.234 120.248 119.914 0.167 0.000 2.488 56 V HA 0.274 4.393 4.120 -0.001 0.000 0.277 56 V C -0.064 176.102 176.094 0.121 0.000 1.046 56 V CA -0.698 61.663 62.300 0.101 0.000 0.986 56 V CB 1.067 32.918 31.823 0.046 0.000 0.989 56 V HN 0.658 nan 8.190 nan 0.000 0.475 57 D N 3.935 124.403 120.400 0.113 0.000 2.339 57 D HA 0.238 4.878 4.640 -0.001 0.000 0.241 57 D C -0.086 176.262 176.300 0.079 0.000 1.183 57 D CA -0.117 53.952 54.000 0.114 0.000 0.859 57 D CB 1.796 42.661 40.800 0.108 0.000 1.067 57 D HN 0.565 nan 8.370 nan 0.000 0.484 58 V N 7.393 127.352 119.914 0.075 0.000 2.452 58 V HA 0.019 4.138 4.120 -0.001 0.000 0.286 58 V C -1.526 174.602 176.094 0.058 0.000 0.995 58 V CA -0.790 61.545 62.300 0.057 0.000 1.116 58 V CB 0.138 31.994 31.823 0.055 0.000 0.954 58 V HN 0.451 nan 8.190 nan 0.000 0.473 59 P HA 0.090 nan 4.420 nan 0.000 0.271 59 P C 0.176 177.504 177.300 0.047 0.000 1.216 59 P CA -0.149 62.978 63.100 0.044 0.000 0.776 59 P CB 0.287 32.009 31.700 0.037 0.000 0.881 60 N N 0.692 119.420 118.700 0.046 0.000 2.727 60 N HA -0.212 4.528 4.740 -0.001 0.000 0.251 60 N C -0.747 174.799 175.510 0.060 0.000 1.040 60 N CA 0.582 53.661 53.050 0.048 0.000 0.712 60 N CB -1.591 36.922 38.487 0.044 0.000 0.912 60 N HN 0.432 nan 8.380 nan 0.000 0.545 61 D N 0.222 120.663 120.400 0.067 0.000 2.483 61 D HA 0.212 4.851 4.640 -0.001 0.000 0.220 61 D C -0.562 175.794 176.300 0.092 0.000 1.173 61 D CA 0.021 54.072 54.000 0.084 0.000 0.964 61 D CB 0.090 40.945 40.800 0.090 0.000 1.046 61 D HN 0.282 nan 8.370 nan 0.000 0.517 62 S N 3.614 119.372 115.700 0.097 0.000 2.564 62 S HA 0.279 4.749 4.470 -0.001 0.000 0.278 62 S C -2.235 172.447 174.600 0.136 0.000 1.333 62 S CA -1.071 57.190 58.200 0.101 0.000 1.048 62 S CB 0.984 64.240 63.200 0.093 0.000 0.900 62 S HN 0.404 nan 8.310 nan 0.000 0.505 63 P HA 0.066 nan 4.420 nan 0.000 0.264 63 P C -0.632 176.777 177.300 0.181 0.000 1.229 63 P CA -0.140 63.044 63.100 0.140 0.000 0.780 63 P CB -0.123 31.627 31.700 0.083 0.000 0.808 64 F N 5.493 125.496 119.950 0.087 0.000 2.556 64 F HA 0.051 4.578 4.527 -0.001 0.000 0.344 64 F C 1.250 177.093 175.800 0.071 0.000 1.255 64 F CA 0.565 58.617 58.000 0.087 0.000 1.091 64 F CB -0.738 38.334 39.000 0.119 0.000 1.325 64 F HN 0.523 nan 8.300 nan 0.000 0.627 65 Q N 2.266 121.928 119.800 -0.231 0.000 1.622 65 Q HA -0.367 3.973 4.340 -0.001 0.000 0.329 65 Q C 1.234 177.193 176.000 -0.068 0.000 0.810 65 Q CA 1.975 57.641 55.803 -0.229 0.000 0.907 65 Q CB -1.445 27.058 28.738 -0.392 0.000 3.016 65 Q HN 0.651 nan 8.270 nan 0.000 0.630 66 I N 0.575 121.121 120.570 -0.039 0.000 2.628 66 I HA -0.004 4.166 4.170 -0.001 0.000 0.255 66 I C 0.715 176.870 176.117 0.064 0.000 1.119 66 I CA 0.256 61.563 61.300 0.012 0.000 1.448 66 I CB 0.422 38.425 38.000 0.005 0.000 1.133 66 I HN 0.167 nan 8.210 nan 0.000 0.438 67 V N 4.070 124.055 119.914 0.118 0.000 2.555 67 V HA -0.150 3.970 4.120 -0.001 0.000 0.299 67 V C 0.317 176.517 176.094 0.176 0.000 1.012 67 V CA 0.823 63.230 62.300 0.177 0.000 1.180 67 V CB -0.833 31.171 31.823 0.302 0.000 0.887 67 V HN 0.265 nan 8.190 nan 0.000 0.476 68 K N 4.728 125.207 120.400 0.131 0.000 2.110 68 K HA 0.398 4.718 4.320 -0.001 0.000 0.263 68 K C 0.596 177.280 176.600 0.140 0.000 0.975 68 K CA -0.802 55.554 56.287 0.116 0.000 0.895 68 K CB 0.653 33.190 32.500 0.062 0.000 1.060 68 K HN 0.670 nan 8.250 nan 0.000 0.448 69 N N 0.921 119.703 118.700 0.136 0.000 2.721 69 N HA -0.143 4.596 4.740 -0.001 0.000 0.249 69 N C -1.778 173.860 175.510 0.213 0.000 1.072 69 N CA 0.538 53.677 53.050 0.149 0.000 0.710 69 N CB -1.065 37.492 38.487 0.116 0.000 0.993 69 N HN 0.579 nan 8.380 nan 0.000 0.547 70 P HA -0.201 nan 4.420 nan 0.000 0.215 70 P C 1.302 178.769 177.300 0.278 0.000 1.157 70 P CA 1.426 64.766 63.100 0.399 0.000 0.868 70 P CB 0.086 32.005 31.700 0.365 0.000 0.788 71 R N -0.060 120.535 120.500 0.158 0.000 2.075 71 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 71 R C 2.737 179.037 176.300 0.001 0.000 1.126 71 R CA 1.589 57.724 56.100 0.059 0.000 0.963 71 R CB -0.898 29.445 30.300 0.071 0.000 0.858 71 R HN 0.214 nan 8.270 nan 0.000 0.435 72 S N 0.550 116.290 115.700 0.067 0.000 2.368 72 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 72 S C 2.095 176.687 174.600 -0.013 0.000 1.029 72 S CA 1.138 59.388 58.200 0.083 0.000 0.988 72 S CB -0.079 63.243 63.200 0.205 0.000 0.838 72 S HN 0.065 nan 8.310 nan 0.000 0.462 73 V N 1.451 121.404 119.914 0.064 0.000 2.667 73 V HA -0.034 4.086 4.120 -0.001 0.000 0.252 73 V C 2.446 178.292 176.094 -0.412 0.000 1.065 73 V CA 1.681 63.955 62.300 -0.043 0.000 1.083 73 V CB -1.116 30.881 31.823 0.290 0.000 0.692 73 V HN 0.588 nan 8.190 nan 0.000 0.468 74 G N -0.377 108.048 108.800 -0.625 0.000 2.464 74 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 74 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 74 G C 1.579 176.278 174.900 -0.335 0.000 1.138 74 G CA 0.661 45.244 45.100 -0.862 0.000 0.793 74 G HN 0.439 nan 8.290 nan 0.000 0.539 75 K N 1.161 121.373 120.400 -0.314 0.000 2.186 75 K HA 0.345 4.664 4.320 -0.001 0.000 0.202 75 K C 2.559 178.959 176.600 -0.334 0.000 1.052 75 K CA 1.167 57.285 56.287 -0.281 0.000 0.965 75 K CB -0.494 31.913 32.500 -0.154 0.000 0.746 75 K HN 0.092 nan 8.250 nan 0.000 0.457 76 A N 1.209 123.730 122.820 -0.498 0.000 1.877 76 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 76 A C 1.980 179.250 177.584 -0.524 0.000 1.186 76 A CA 1.776 53.335 52.037 -0.797 0.000 0.620 76 A CB -0.701 17.113 19.000 -1.977 0.000 0.822 76 A HN 0.383 nan 8.150 nan 0.000 0.443 77 N N -0.511 117.929 118.700 -0.433 0.000 2.188 77 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 77 N C 1.800 177.041 175.510 -0.448 0.000 1.018 77 N CA 1.456 54.403 53.050 -0.171 0.000 0.858 77 N CB -0.300 38.301 38.487 0.192 0.000 0.989 77 N HN 0.779 nan 8.380 nan 0.000 0.426 78 E N 1.248 120.883 120.200 -0.942 0.000 2.058 78 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 78 E C 1.963 178.070 176.600 -0.823 0.000 0.997 78 E CA 1.287 56.624 56.400 -1.772 0.000 0.801 78 E CB -0.073 28.675 29.700 -1.586 0.000 0.746 78 E HN 0.350 nan 8.360 nan 0.000 0.450 79 Q N 0.083 119.610 119.800 -0.456 0.000 2.084 79 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 79 Q C 2.324 178.242 176.000 -0.137 0.000 0.978 79 Q CA 1.506 57.178 55.803 -0.218 0.000 0.844 79 Q CB -0.150 28.547 28.738 -0.069 0.000 0.898 79 Q HN 0.393 nan 8.270 nan 0.000 0.426 80 L N 0.794 121.966 121.223 -0.084 0.000 1.988 80 L HA -0.039 4.301 4.340 -0.001 0.000 0.207 80 L C 2.334 179.178 176.870 -0.043 0.000 1.071 80 L CA 2.361 57.193 54.840 -0.014 0.000 0.744 80 L CB -1.217 40.874 42.059 0.053 0.000 0.893 80 L HN 0.239 nan 8.230 nan 0.000 0.433 81 A N -0.221 122.564 122.820 -0.058 0.000 1.971 81 A HA -0.266 4.054 4.320 -0.001 0.000 0.222 81 A C 2.448 180.023 177.584 -0.015 0.000 1.182 81 A CA 2.458 54.506 52.037 0.019 0.000 0.649 81 A CB -1.343 17.713 19.000 0.093 0.000 0.818 81 A HN 0.691 nan 8.150 nan 0.000 0.458 82 A N -0.759 122.005 122.820 -0.093 0.000 1.855 82 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 82 A C 2.224 179.781 177.584 -0.044 0.000 1.191 82 A CA 1.833 53.829 52.037 -0.069 0.000 0.613 82 A CB -0.992 17.943 19.000 -0.109 0.000 0.829 82 A HN 0.504 nan 8.150 nan 0.000 0.442 83 V N -0.320 119.553 119.914 -0.069 0.000 2.407 83 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 83 V C 2.518 178.557 176.094 -0.092 0.000 1.055 83 V CA 1.852 64.090 62.300 -0.104 0.000 1.049 83 V CB -0.759 30.933 31.823 -0.219 0.000 0.662 83 V HN 0.354 nan 8.190 nan 0.000 0.455 84 V N 0.338 120.223 119.914 -0.048 0.000 2.379 84 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 84 V C 2.724 178.838 176.094 0.034 0.000 1.044 84 V CA 1.846 64.143 62.300 -0.005 0.000 1.036 84 V CB -1.028 30.822 31.823 0.044 0.000 0.664 84 V HN 0.541 nan 8.190 nan 0.000 0.453 85 A N 0.021 122.871 122.820 0.049 0.000 1.902 85 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 85 A C 2.161 179.775 177.584 0.050 0.000 1.181 85 A CA 2.129 54.209 52.037 0.071 0.000 0.623 85 A CB -0.489 18.549 19.000 0.063 0.000 0.818 85 A HN 0.570 nan 8.150 nan 0.000 0.443 86 E N 0.188 120.404 120.200 0.027 0.000 2.012 86 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 86 E C 2.229 178.850 176.600 0.035 0.000 1.007 86 E CA 2.804 59.220 56.400 0.027 0.000 0.816 86 E CB -0.724 28.990 29.700 0.023 0.000 0.762 86 E HN 0.638 nan 8.360 nan 0.000 0.451 87 T N -1.383 113.187 114.554 0.026 0.000 2.788 87 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 87 T C 1.852 176.578 174.700 0.044 0.000 1.044 87 T CA 1.232 63.352 62.100 0.033 0.000 1.139 87 T CB -0.302 68.575 68.868 0.014 0.000 0.867 87 T HN 0.062 nan 8.240 nan 0.000 0.454 88 Q N 0.993 120.825 119.800 0.053 0.000 2.170 88 Q HA -0.062 4.278 4.340 -0.001 0.000 0.203 88 Q C 2.329 178.407 176.000 0.129 0.000 0.976 88 Q CA 1.387 57.252 55.803 0.103 0.000 0.858 88 Q CB -0.353 28.476 28.738 0.152 0.000 0.907 88 Q HN 0.669 nan 8.270 nan 0.000 0.433 89 K N 0.663 121.111 120.400 0.079 0.000 2.057 89 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 89 K C 1.204 177.833 176.600 0.048 0.000 1.049 89 K CA 1.025 57.341 56.287 0.048 0.000 0.931 89 K CB 0.087 32.606 32.500 0.031 0.000 0.714 89 K HN 0.151 nan 8.250 nan 0.000 0.440 90 N N 0.172 118.901 118.700 0.048 0.000 2.609 90 N HA -0.052 4.687 4.740 -0.001 0.000 0.190 90 N C 0.839 176.379 175.510 0.050 0.000 1.157 90 N CA 1.178 54.253 53.050 0.041 0.000 0.918 90 N CB 0.356 38.865 38.487 0.036 0.000 0.978 90 N HN 0.519 nan 8.380 nan 0.000 0.448 91 G N 0.566 109.410 108.800 0.074 0.000 2.136 91 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 91 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 91 G C 0.279 175.224 174.900 0.074 0.000 0.989 91 G CA 0.680 45.834 45.100 0.089 0.000 0.682 91 G HN 0.547 nan 8.290 nan 0.000 0.522 92 T N -1.137 113.452 114.554 0.058 0.000 2.928 92 T HA 0.731 5.080 4.350 -0.001 0.000 0.284 92 T C 0.536 175.248 174.700 0.020 0.000 1.008 92 T CA -0.918 61.204 62.100 0.037 0.000 1.057 92 T CB 1.913 70.794 68.868 0.022 0.000 1.018 92 T HN 0.470 nan 8.240 nan 0.000 0.493 93 I N 3.290 123.864 120.570 0.007 0.000 2.441 93 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 93 I C 0.926 177.027 176.117 -0.028 0.000 1.049 93 I CA -0.542 60.752 61.300 -0.009 0.000 1.381 93 I CB 1.187 39.211 38.000 0.039 0.000 1.409 93 I HN 0.849 nan 8.210 nan 0.000 0.523 94 S N 5.700 121.379 115.700 -0.036 0.000 2.541 94 S HA 0.627 5.096 4.470 -0.001 0.000 0.283 94 S C -0.463 174.159 174.600 0.037 0.000 1.196 94 S CA -0.743 57.449 58.200 -0.013 0.000 1.062 94 S CB 1.920 65.106 63.200 -0.024 0.000 1.009 94 S HN 0.342 nan 8.310 nan 0.000 0.502 95 V N 3.139 123.077 119.914 0.040 0.000 2.380 95 V HA 0.260 4.379 4.120 -0.001 0.000 0.272 95 V C -0.466 175.657 176.094 0.049 0.000 1.011 95 V CA -0.738 61.604 62.300 0.071 0.000 0.826 95 V CB 1.202 33.092 31.823 0.111 0.000 1.040 95 V HN 0.850 nan 8.190 nan 0.000 0.441 96 V N 6.150 126.098 119.914 0.058 0.000 2.488 96 V HA 0.316 4.435 4.120 -0.001 0.000 0.277 96 V C 0.247 176.373 176.094 0.052 0.000 1.046 96 V CA -0.179 62.160 62.300 0.063 0.000 0.986 96 V CB 1.260 33.142 31.823 0.098 0.000 0.989 96 V HN 0.588 nan 8.190 nan 0.000 0.475 97 L N 4.849 126.106 121.223 0.056 0.000 2.276 97 L HA 0.548 4.888 4.340 -0.001 0.000 0.286 97 L C 1.001 177.914 176.870 0.072 0.000 1.061 97 L CA -0.240 54.628 54.840 0.047 0.000 0.807 97 L CB 0.951 43.037 42.059 0.045 0.000 1.177 97 L HN 0.736 nan 8.230 nan 0.000 0.429 98 G N 1.895 110.726 108.800 0.051 0.000 2.403 98 G HA2 0.402 4.362 3.960 -0.001 0.000 0.259 98 G HA3 0.402 4.362 3.960 -0.001 0.000 0.259 98 G C 0.639 175.592 174.900 0.090 0.000 1.244 98 G CA 0.039 45.183 45.100 0.074 0.000 0.849 98 G HN 0.789 nan 8.290 nan 0.000 0.532 99 G N 1.969 110.847 108.800 0.131 0.000 2.347 99 G HA2 0.181 4.141 3.960 -0.001 0.000 0.426 99 G HA3 0.181 4.141 3.960 -0.001 0.000 0.426 99 G C 0.502 175.471 174.900 0.116 0.000 1.302 99 G CA 0.477 45.649 45.100 0.120 0.000 1.226 99 G HN 0.974 nan 8.290 nan 0.000 0.684 100 D N -2.963 117.514 120.400 0.128 0.000 2.325 100 D HA -0.035 4.605 4.640 -0.001 0.000 0.237 100 D C 1.039 177.488 176.300 0.247 0.000 1.328 100 D CA 0.369 54.480 54.000 0.185 0.000 0.918 100 D CB 0.137 41.055 40.800 0.196 0.000 1.156 100 D HN 0.526 nan 8.370 nan 0.000 0.485 101 H N -1.852 117.336 119.070 0.197 0.000 2.551 101 H HA -0.004 4.551 4.556 -0.001 0.000 0.266 101 H C 1.567 177.036 175.328 0.236 0.000 0.977 101 H CA 0.388 56.542 56.048 0.176 0.000 1.163 101 H CB 0.350 30.204 29.762 0.154 0.000 1.381 101 H HN 0.464 nan 8.280 nan 0.000 0.581 102 S N -0.170 115.759 115.700 0.381 0.000 2.474 102 S HA -0.115 4.355 4.470 -0.001 0.000 0.235 102 S C 1.810 176.566 174.600 0.259 0.000 0.997 102 S CA 0.400 58.777 58.200 0.294 0.000 0.949 102 S CB -0.090 63.280 63.200 0.284 0.000 0.766 102 S HN 0.291 nan 8.310 nan 0.000 0.517 103 M N 1.646 121.402 119.600 0.261 0.000 2.700 103 M HA 0.248 4.727 4.480 -0.001 0.000 0.249 103 M C 2.163 178.604 176.300 0.234 0.000 1.082 103 M CA 0.415 55.824 55.300 0.181 0.000 1.077 103 M CB -1.844 30.852 32.600 0.159 0.000 1.477 103 M HN 0.577 nan 8.290 nan 0.000 0.529 104 A N 0.245 123.254 122.820 0.315 0.000 2.014 104 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 104 A C 2.224 179.998 177.584 0.317 0.000 1.163 104 A CA 0.788 53.038 52.037 0.355 0.000 0.652 104 A CB -0.533 18.724 19.000 0.428 0.000 0.808 104 A HN 0.447 nan 8.150 nan 0.000 0.449 105 I N -0.231 120.507 120.570 0.281 0.000 2.127 105 I HA -0.235 3.934 4.170 -0.001 0.000 0.241 105 I C 2.734 179.043 176.117 0.320 0.000 1.075 105 I CA 1.301 62.759 61.300 0.264 0.000 1.334 105 I CB -0.794 37.350 38.000 0.240 0.000 1.040 105 I HN 0.388 nan 8.210 nan 0.000 0.405 106 G N -0.205 108.795 108.800 0.334 0.000 2.484 106 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.215 106 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.215 106 G C 1.757 176.794 174.900 0.228 0.000 1.219 106 G CA 1.076 46.367 45.100 0.319 0.000 0.791 106 G HN 0.387 nan 8.290 nan 0.000 0.550 107 S N 0.451 116.270 115.700 0.200 0.000 2.369 107 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 107 S C 2.451 177.119 174.600 0.113 0.000 1.043 107 S CA 1.648 59.960 58.200 0.186 0.000 1.074 107 S CB -0.392 62.967 63.200 0.264 0.000 0.962 107 S HN 0.346 nan 8.310 nan 0.000 0.433 108 I N 0.876 121.486 120.570 0.067 0.000 2.286 108 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 108 I C 2.631 178.758 176.117 0.016 0.000 1.115 108 I CA 1.040 62.262 61.300 -0.130 0.000 1.392 108 I CB -0.638 37.364 38.000 0.003 0.000 1.065 108 I HN 0.306 nan 8.210 nan 0.000 0.418 109 S N 1.040 116.823 115.700 0.139 0.000 2.344 109 S HA -0.130 4.339 4.470 -0.001 0.000 0.217 109 S C 2.200 176.907 174.600 0.179 0.000 1.033 109 S CA 1.559 59.870 58.200 0.186 0.000 1.017 109 S CB -0.905 62.504 63.200 0.348 0.000 0.941 109 S HN 0.612 nan 8.310 nan 0.000 0.430 110 G N 0.787 109.701 108.800 0.191 0.000 2.529 110 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.219 110 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.219 110 G C 1.190 176.200 174.900 0.183 0.000 1.177 110 G CA 1.501 46.693 45.100 0.154 0.000 0.773 110 G HN 0.709 nan 8.290 nan 0.000 0.573 111 H N 0.758 119.863 119.070 0.057 0.000 2.352 111 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 111 H C 2.833 178.220 175.328 0.099 0.000 1.097 111 H CA 1.048 57.142 56.048 0.075 0.000 1.311 111 H CB 0.016 29.775 29.762 -0.005 0.000 1.377 111 H HN 0.355 nan 8.280 nan 0.000 0.504 112 A N 1.354 124.199 122.820 0.040 0.000 1.940 112 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 112 A C 2.439 180.047 177.584 0.041 0.000 1.176 112 A CA 1.462 53.483 52.037 -0.027 0.000 0.631 112 A CB -0.526 18.467 19.000 -0.012 0.000 0.814 112 A HN 0.476 nan 8.150 nan 0.000 0.446 113 R N -0.754 119.795 120.500 0.081 0.000 2.097 113 R HA -0.154 4.185 4.340 -0.001 0.000 0.236 113 R C 2.003 178.325 176.300 0.037 0.000 1.135 113 R CA 1.878 58.017 56.100 0.066 0.000 0.934 113 R CB -0.779 29.570 30.300 0.082 0.000 0.846 113 R HN 0.400 nan 8.270 nan 0.000 0.431 114 V N -0.299 119.654 119.914 0.065 0.000 2.548 114 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 114 V C 0.192 176.141 176.094 -0.242 0.000 1.055 114 V CA 1.490 63.761 62.300 -0.049 0.000 1.065 114 V CB -0.500 31.346 31.823 0.039 0.000 0.681 114 V HN 0.371 nan 8.190 nan 0.000 0.462 115 H N -0.352 118.759 119.070 0.068 0.000 2.380 115 H HA 0.248 4.803 4.556 -0.001 0.000 0.231 115 H C -1.836 173.455 175.328 -0.062 0.000 1.415 115 H CA -1.520 54.538 56.048 0.017 0.000 1.433 115 H CB 0.835 30.631 29.762 0.058 0.000 1.544 115 H HN 0.111 nan 8.280 nan 0.000 0.503 116 P HA -0.184 nan 4.420 nan 0.000 0.222 116 P C 0.411 177.712 177.300 0.003 0.000 1.142 116 P CA 1.229 64.333 63.100 0.006 0.000 0.788 116 P CB 0.500 32.203 31.700 0.003 0.000 0.767 117 D N -0.431 119.983 120.400 0.024 0.000 2.342 117 D HA 0.047 4.687 4.640 -0.001 0.000 0.221 117 D C 0.844 177.149 176.300 0.009 0.000 1.101 117 D CA -0.359 53.651 54.000 0.017 0.000 0.837 117 D CB -0.648 40.169 40.800 0.028 0.000 0.938 117 D HN 0.139 nan 8.370 nan 0.000 0.508 118 L N 0.864 122.073 121.223 -0.024 0.000 2.467 118 L HA 0.305 4.645 4.340 -0.001 0.000 0.270 118 L C 0.311 177.179 176.870 -0.004 0.000 1.205 118 L CA -1.517 53.293 54.840 -0.049 0.000 0.828 118 L CB 0.162 42.074 42.059 -0.244 0.000 1.101 118 L HN 0.163 nan 8.230 nan 0.000 0.479 119 C N 0.719 120.047 119.300 0.047 0.000 2.454 119 C HA 0.905 5.364 4.460 -0.001 0.000 0.336 119 C C 0.117 175.192 174.990 0.142 0.000 1.189 119 C CA -0.966 58.101 59.018 0.081 0.000 1.877 119 C CB 1.023 28.817 27.740 0.089 0.000 2.348 119 C HN 0.772 nan 8.230 nan 0.000 0.508 120 V N 3.127 123.137 119.914 0.160 0.000 2.448 120 V HA 0.451 4.571 4.120 -0.001 0.000 0.295 120 V C -0.118 176.099 176.094 0.205 0.000 1.025 120 V CA -0.270 62.169 62.300 0.232 0.000 0.859 120 V CB 1.485 33.480 31.823 0.286 0.000 0.988 120 V HN 0.842 nan 8.190 nan 0.000 0.431 121 I N 4.935 125.625 120.570 0.199 0.000 2.330 121 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 121 I C -0.706 175.521 176.117 0.182 0.000 1.001 121 I CA -0.251 61.146 61.300 0.162 0.000 1.193 121 I CB 1.035 39.109 38.000 0.122 0.000 1.345 121 I HN 0.629 nan 8.210 nan 0.000 0.461 122 W N 8.347 129.629 121.300 -0.030 0.000 2.298 122 W HA 0.421 5.081 4.660 -0.001 0.000 0.327 122 W C -1.385 175.146 176.519 0.019 0.000 0.988 122 W CA -0.535 56.812 57.345 0.004 0.000 1.448 122 W CB 1.390 30.802 29.460 -0.081 0.000 1.243 122 W HN 0.090 nan 8.180 nan 0.000 0.388 123 V N 7.036 126.860 119.914 -0.149 0.000 2.389 123 V HA 0.224 4.343 4.120 -0.001 0.000 0.264 123 V C 0.024 175.922 176.094 -0.326 0.000 1.049 123 V CA 0.463 62.544 62.300 -0.364 0.000 0.932 123 V CB 0.935 32.130 31.823 -1.047 0.000 1.011 123 V HN 0.449 nan 8.190 nan 0.000 0.475 124 D N 3.208 123.607 120.400 -0.003 0.000 2.694 124 D HA 0.455 5.095 4.640 -0.001 0.000 0.260 124 D C 0.456 176.817 176.300 0.101 0.000 1.250 124 D CA 0.075 54.145 54.000 0.116 0.000 0.763 124 D CB 2.430 43.499 40.800 0.448 0.000 1.311 124 D HN 0.365 nan 8.370 nan 0.000 0.420 125 A N 0.929 123.785 122.820 0.059 0.000 1.930 125 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 125 A C 0.444 177.854 177.584 -0.289 0.000 1.176 125 A CA 1.227 53.174 52.037 -0.150 0.000 0.632 125 A CB -0.413 18.429 19.000 -0.263 0.000 0.819 125 A HN 0.582 nan 8.150 nan 0.000 0.445 126 H N -2.078 117.032 119.070 0.067 0.000 2.595 126 H HA 0.433 4.988 4.556 -0.000 0.000 0.346 126 H C 1.457 176.780 175.328 -0.008 0.000 1.181 126 H CA 0.199 56.249 56.048 0.004 0.000 1.242 126 H CB 1.056 30.828 29.762 0.017 0.000 1.652 126 H HN 0.158 nan 8.280 nan 0.000 0.548 127 T N -2.859 111.642 114.554 -0.089 0.000 2.937 127 T HA -0.041 4.309 4.350 -0.001 0.000 0.260 127 T C 0.154 174.789 174.700 -0.108 0.000 1.051 127 T CA 0.592 62.453 62.100 -0.399 0.000 1.141 127 T CB -0.218 68.320 68.868 -0.551 0.000 0.879 127 T HN 0.661 nan 8.240 nan 0.000 0.459 128 D N 0.300 120.688 120.400 -0.019 0.000 2.699 128 D HA -0.129 4.510 4.640 -0.001 0.000 0.239 128 D C -0.092 176.147 176.300 -0.101 0.000 1.136 128 D CA 0.409 54.393 54.000 -0.028 0.000 0.668 128 D CB -1.669 39.176 40.800 0.075 0.000 1.060 128 D HN 0.624 nan 8.370 nan 0.000 0.429 129 I N -0.760 119.753 120.570 -0.095 0.000 3.707 129 I HA 0.040 4.209 4.170 -0.001 0.000 0.330 129 I C 0.145 176.206 176.117 -0.094 0.000 1.572 129 I CA -0.294 60.946 61.300 -0.099 0.000 1.104 129 I CB 0.083 38.039 38.000 -0.074 0.000 1.240 129 I HN -0.094 nan 8.210 nan 0.000 0.475 130 N N 1.816 120.470 118.700 -0.077 0.000 2.525 130 N HA 0.175 4.914 4.740 -0.001 0.000 0.271 130 N C 0.068 175.482 175.510 -0.159 0.000 1.194 130 N CA 0.396 53.396 53.050 -0.084 0.000 0.964 130 N CB 1.266 39.728 38.487 -0.042 0.000 1.126 130 N HN 0.246 nan 8.380 nan 0.000 0.452 131 T N -1.827 112.589 114.554 -0.231 0.000 2.952 131 T HA 0.384 4.734 4.350 -0.001 0.000 0.286 131 T C -2.007 172.535 174.700 -0.264 0.000 1.024 131 T CA -1.879 59.934 62.100 -0.478 0.000 1.029 131 T CB 1.873 70.383 68.868 -0.596 0.000 1.094 131 T HN 0.106 nan 8.240 nan 0.000 0.515 132 P HA 0.017 nan 4.420 nan 0.000 0.222 132 P C 0.901 178.209 177.300 0.013 0.000 1.142 132 P CA 0.933 64.042 63.100 0.014 0.000 0.788 132 P CB -0.075 31.751 31.700 0.209 0.000 0.767 133 L N -2.319 118.888 121.223 -0.027 0.000 2.640 133 L HA 0.137 4.476 4.340 -0.001 0.000 0.230 133 L C 1.622 178.471 176.870 -0.035 0.000 1.123 133 L CA 0.896 55.727 54.840 -0.014 0.000 0.900 133 L CB -0.461 41.605 42.059 0.013 0.000 1.146 133 L HN 0.089 nan 8.230 nan 0.000 0.484 134 T N -5.802 108.722 114.554 -0.050 0.000 2.958 134 T HA 0.071 4.420 4.350 -0.001 0.000 0.256 134 T C 0.908 175.591 174.700 -0.028 0.000 0.983 134 T CA 0.046 62.121 62.100 -0.043 0.000 0.924 134 T CB -0.188 68.651 68.868 -0.048 0.000 1.136 134 T HN 0.117 nan 8.240 nan 0.000 0.506 135 T N 1.578 116.119 114.554 -0.022 0.000 2.903 135 T HA 0.321 4.671 4.350 -0.001 0.000 0.314 135 T C 1.034 175.735 174.700 0.001 0.000 1.078 135 T CA -0.202 61.897 62.100 -0.002 0.000 1.114 135 T CB 1.135 70.013 68.868 0.017 0.000 0.987 135 T HN 0.129 nan 8.240 nan 0.000 0.548 136 S N 0.605 116.310 115.700 0.009 0.000 2.468 136 S HA 0.153 4.623 4.470 -0.001 0.000 0.226 136 S C 1.238 175.845 174.600 0.011 0.000 1.051 136 S CA 0.073 58.277 58.200 0.006 0.000 0.943 136 S CB 0.030 63.235 63.200 0.009 0.000 0.810 136 S HN 0.964 nan 8.310 nan 0.000 0.509 137 S N 0.130 115.842 115.700 0.021 0.000 2.704 137 S HA 0.684 5.154 4.470 -0.001 0.000 0.305 137 S C 0.668 175.287 174.600 0.031 0.000 1.107 137 S CA -0.357 57.855 58.200 0.021 0.000 0.993 137 S CB 1.503 64.716 63.200 0.021 0.000 1.110 137 S HN 0.194 nan 8.310 nan 0.000 0.534 138 G N 0.624 109.443 108.800 0.032 0.000 3.371 138 G HA2 0.138 4.098 3.960 -0.001 0.000 0.248 138 G HA3 0.138 4.098 3.960 -0.001 0.000 0.248 138 G C -0.166 174.768 174.900 0.056 0.000 1.161 138 G CA -0.630 44.502 45.100 0.053 0.000 0.796 138 G HN 0.670 nan 8.290 nan 0.000 0.539 139 N N 1.283 120.004 118.700 0.035 0.000 2.429 139 N HA 0.053 4.792 4.740 -0.001 0.000 0.271 139 N C 1.228 176.806 175.510 0.112 0.000 1.272 139 N CA -0.027 53.025 53.050 0.003 0.000 0.921 139 N CB 1.682 40.101 38.487 -0.113 0.000 1.128 139 N HN 0.101 nan 8.380 nan 0.000 0.481 140 L N 1.585 122.869 121.223 0.103 0.000 2.456 140 L HA -0.144 4.196 4.340 -0.001 0.000 0.224 140 L C 2.056 179.043 176.870 0.196 0.000 1.148 140 L CA 0.752 55.661 54.840 0.115 0.000 0.825 140 L CB -0.453 41.674 42.059 0.112 0.000 0.937 140 L HN 0.720 nan 8.230 nan 0.000 0.450 141 H N -2.502 116.614 119.070 0.078 0.000 2.524 141 H HA 0.013 4.569 4.556 -0.001 0.000 0.282 141 H C 1.786 177.172 175.328 0.097 0.000 1.016 141 H CA 0.563 56.681 56.048 0.116 0.000 1.270 141 H CB 0.005 29.839 29.762 0.119 0.000 1.394 141 H HN 0.204 nan 8.280 nan 0.000 0.568 142 G N 0.064 109.019 108.800 0.259 0.000 3.284 142 G HA2 0.054 4.013 3.960 -0.001 0.000 0.236 142 G HA3 0.054 4.013 3.960 -0.001 0.000 0.236 142 G C 0.764 175.684 174.900 0.034 0.000 1.158 142 G CA -0.270 44.851 45.100 0.034 0.000 0.774 142 G HN 0.490 nan 8.290 nan 0.000 0.545 143 Q N -0.724 119.112 119.800 0.059 0.000 2.140 143 Q HA 0.086 4.426 4.340 -0.001 0.000 0.227 143 Q C -1.303 174.742 176.000 0.074 0.000 0.798 143 Q CA -0.802 55.028 55.803 0.045 0.000 0.987 143 Q CB 0.901 29.692 28.738 0.088 0.000 1.161 143 Q HN 0.188 nan 8.270 nan 0.000 0.480 144 P HA -0.235 nan 4.420 nan 0.000 0.217 144 P C 1.304 178.642 177.300 0.063 0.000 1.162 144 P CA 1.466 64.619 63.100 0.088 0.000 0.901 144 P CB 0.100 31.909 31.700 0.181 0.000 0.793 145 V N -1.025 118.805 119.914 -0.140 0.000 3.078 145 V HA -0.132 3.988 4.120 -0.001 0.000 0.265 145 V C 2.217 178.271 176.094 -0.067 0.000 1.122 145 V CA 1.709 63.882 62.300 -0.212 0.000 1.141 145 V CB -1.660 29.867 31.823 -0.493 0.000 0.735 145 V HN 0.122 nan 8.190 nan 0.000 0.498 146 A N -0.766 122.048 122.820 -0.010 0.000 2.021 146 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 146 A C 1.847 179.434 177.584 0.004 0.000 1.163 146 A CA 0.944 52.932 52.037 -0.082 0.000 0.676 146 A CB -0.423 18.408 19.000 -0.280 0.000 0.818 146 A HN 0.457 nan 8.150 nan 0.000 0.453 147 F N -0.133 119.798 119.950 -0.031 0.000 2.512 147 F HA 0.143 4.669 4.527 -0.001 0.000 0.296 147 F C 1.813 177.632 175.800 0.032 0.000 1.110 147 F CA 0.679 58.723 58.000 0.072 0.000 1.446 147 F CB -0.109 38.898 39.000 0.011 0.000 1.092 147 F HN 0.084 nan 8.300 nan 0.000 0.554 148 L N -0.826 120.505 121.223 0.180 0.000 2.375 148 L HA 0.075 4.415 4.340 -0.001 0.000 0.215 148 L C 0.608 177.503 176.870 0.043 0.000 1.108 148 L CA 0.158 55.054 54.840 0.095 0.000 0.830 148 L CB -0.174 41.940 42.059 0.091 0.000 0.959 148 L HN -0.052 nan 8.230 nan 0.000 0.457 149 L N 0.722 121.964 121.223 0.031 0.000 2.367 149 L HA 0.068 4.407 4.340 -0.001 0.000 0.275 149 L C 1.255 178.132 176.870 0.013 0.000 1.129 149 L CA 0.044 54.889 54.840 0.009 0.000 0.839 149 L CB 1.388 43.442 42.059 -0.008 0.000 1.133 149 L HN 0.093 nan 8.230 nan 0.000 0.453 150 K N 1.946 122.346 120.400 0.000 0.000 2.001 150 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 150 K C 1.496 178.092 176.600 -0.006 0.000 1.048 150 K CA 1.311 57.592 56.287 -0.009 0.000 0.932 150 K CB 0.063 32.556 32.500 -0.011 0.000 0.715 150 K HN 0.516 nan 8.250 nan 0.000 0.437 151 E N 0.715 120.913 120.200 -0.003 0.000 2.339 151 E HA -0.172 4.178 4.350 -0.001 0.000 0.201 151 E C 0.974 177.582 176.600 0.013 0.000 1.015 151 E CA 0.822 57.221 56.400 -0.001 0.000 0.841 151 E CB -0.004 29.692 29.700 -0.007 0.000 0.754 151 E HN 0.057 nan 8.360 nan 0.000 0.508 152 L N 0.070 121.313 121.223 0.033 0.000 2.700 152 L HA 0.165 4.505 4.340 -0.001 0.000 0.234 152 L C 0.361 177.306 176.870 0.125 0.000 1.156 152 L CA 0.129 55.023 54.840 0.090 0.000 0.946 152 L CB -0.054 42.057 42.059 0.088 0.000 1.216 152 L HN -0.142 nan 8.230 nan 0.000 0.493 153 K N -0.391 120.012 120.400 0.006 0.000 2.368 153 K HA 0.373 4.693 4.320 -0.001 0.000 0.282 153 K C 1.274 177.785 176.600 -0.148 0.000 1.035 153 K CA 0.839 57.057 56.287 -0.115 0.000 0.973 153 K CB 0.322 32.759 32.500 -0.105 0.000 0.957 153 K HN 0.235 nan 8.250 nan 0.000 0.474 154 G N 3.509 112.131 108.800 -0.298 0.000 2.212 154 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.266 154 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.266 154 G C 0.689 175.513 174.900 -0.127 0.000 0.978 154 G CA 0.308 45.275 45.100 -0.222 0.000 0.632 154 G HN 0.649 nan 8.290 nan 0.000 0.537 155 K N -0.290 120.093 120.400 -0.029 0.000 2.525 155 K HA 0.274 4.594 4.320 -0.001 0.000 0.192 155 K C 0.559 177.302 176.600 0.238 0.000 1.029 155 K CA 0.936 57.295 56.287 0.120 0.000 1.029 155 K CB -0.223 32.383 32.500 0.176 0.000 0.814 155 K HN 0.817 nan 8.250 nan 0.000 0.503 156 F N -0.430 119.465 119.950 -0.091 0.000 2.654 156 F HA 0.492 5.019 4.527 -0.000 0.000 0.308 156 F C -2.968 172.801 175.800 -0.051 0.000 1.108 156 F CA -3.494 54.461 58.000 -0.076 0.000 0.957 156 F CB 0.268 39.195 39.000 -0.121 0.000 1.309 156 F HN -0.264 nan 8.300 nan 0.000 0.446 157 P HA 0.077 nan 4.420 nan 0.000 0.267 157 P C -0.705 176.622 177.300 0.045 0.000 1.205 157 P CA 0.023 63.195 63.100 0.121 0.000 0.765 157 P CB 0.651 32.537 31.700 0.310 0.000 0.828 158 D N 1.719 122.051 120.400 -0.113 0.000 2.583 158 D HA -0.003 4.637 4.640 -0.001 0.000 0.232 158 D C 0.319 176.414 176.300 -0.342 0.000 1.128 158 D CA 0.453 54.327 54.000 -0.210 0.000 0.859 158 D CB 0.420 41.130 40.800 -0.150 0.000 1.169 158 D HN 0.054 nan 8.370 nan 0.000 0.481 159 V N 4.542 124.287 119.914 -0.282 0.000 2.481 159 V HA 0.190 4.309 4.120 -0.001 0.000 0.286 159 V C -1.987 174.025 176.094 -0.136 0.000 1.042 159 V CA -1.762 60.279 62.300 -0.433 0.000 0.928 159 V CB 1.518 33.319 31.823 -0.037 0.000 0.986 159 V HN 0.364 nan 8.190 nan 0.000 0.462 160 P HA 0.177 nan 4.420 nan 0.000 0.252 160 P C 0.882 178.272 177.300 0.148 0.000 1.183 160 P CA 1.438 64.522 63.100 -0.028 0.000 0.973 160 P CB -0.031 31.656 31.700 -0.022 0.000 0.990 161 G N 1.699 110.586 108.800 0.144 0.000 2.284 161 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.201 161 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.201 161 G C 0.556 175.515 174.900 0.098 0.000 0.998 161 G CA -0.496 44.654 45.100 0.083 0.000 0.651 161 G HN 0.375 nan 8.290 nan 0.000 0.489 162 F N 2.856 122.883 119.950 0.128 0.000 2.727 162 F HA 0.207 4.734 4.527 -0.001 0.000 0.302 162 F C 2.470 178.128 175.800 -0.235 0.000 1.097 162 F CA 1.050 59.025 58.000 -0.041 0.000 1.330 162 F CB 0.392 39.456 39.000 0.107 0.000 1.084 162 F HN 0.234 nan 8.300 nan 0.000 0.578 163 S N 0.698 116.466 115.700 0.114 0.000 2.428 163 S HA -0.276 4.193 4.470 -0.001 0.000 0.240 163 S C 1.824 176.442 174.600 0.029 0.000 1.036 163 S CA 1.556 59.787 58.200 0.052 0.000 1.009 163 S CB -1.160 62.093 63.200 0.088 0.000 0.803 163 S HN 0.742 nan 8.310 nan 0.000 0.486 164 W N 1.908 123.244 121.300 0.060 0.000 2.584 164 W HA 0.334 4.993 4.660 -0.001 0.000 0.264 164 W C -0.038 176.525 176.519 0.073 0.000 1.264 164 W CA -0.398 56.973 57.345 0.043 0.000 1.306 164 W CB -1.131 28.335 29.460 0.011 0.000 1.110 164 W HN -0.000 nan 8.180 nan 0.000 0.606 165 V N 3.173 122.565 119.914 -0.869 0.000 2.740 165 V HA 0.117 4.236 4.120 -0.001 0.000 0.303 165 V C 0.274 176.222 176.094 -0.243 0.000 1.054 165 V CA 0.867 62.724 62.300 -0.739 0.000 1.106 165 V CB 0.897 32.337 31.823 -0.639 0.000 0.957 165 V HN 0.010 nan 8.190 nan 0.000 0.486 166 T N 6.452 120.925 114.554 -0.134 0.000 2.930 166 T HA 0.320 4.669 4.350 -0.001 0.000 0.313 166 T C -2.601 172.080 174.700 -0.031 0.000 1.019 166 T CA -1.070 60.997 62.100 -0.055 0.000 1.004 166 T CB 1.494 70.359 68.868 -0.005 0.000 0.987 166 T HN 0.433 nan 8.240 nan 0.000 0.456 167 P HA -0.006 nan 4.420 nan 0.000 0.242 167 P C 1.007 178.306 177.300 -0.003 0.000 1.116 167 P CA -0.012 63.082 63.100 -0.010 0.000 0.954 167 P CB -0.423 31.263 31.700 -0.023 0.000 0.908 168 C N 3.539 122.845 119.300 0.009 0.000 2.512 168 C HA 0.204 4.664 4.460 -0.001 0.000 0.276 168 C C 1.149 176.140 174.990 0.001 0.000 1.368 168 C CA -0.228 58.794 59.018 0.007 0.000 1.755 168 C CB -0.938 26.811 27.740 0.014 0.000 2.008 168 C HN 0.443 nan 8.230 nan 0.000 0.511 169 I N 0.915 121.488 120.570 0.004 0.000 2.892 169 I HA 0.690 4.859 4.170 -0.001 0.000 0.306 169 I C -0.351 175.765 176.117 -0.002 0.000 1.078 169 I CA -0.648 60.653 61.300 0.001 0.000 1.032 169 I CB 1.431 39.435 38.000 0.006 0.000 1.229 169 I HN 0.257 nan 8.210 nan 0.000 0.435 170 S N 2.054 117.753 115.700 -0.002 0.000 2.681 170 S HA 0.710 5.179 4.470 -0.001 0.000 0.299 170 S C 0.938 175.540 174.600 0.003 0.000 1.113 170 S CA -0.179 58.020 58.200 -0.002 0.000 1.013 170 S CB 1.653 64.850 63.200 -0.004 0.000 1.076 170 S HN 1.112 nan 8.310 nan 0.000 0.534 171 A N 0.217 123.040 122.820 0.005 0.000 2.272 171 A HA 0.024 4.344 4.320 -0.001 0.000 0.213 171 A C 1.527 179.146 177.584 0.059 0.000 1.183 171 A CA 1.167 53.215 52.037 0.017 0.000 0.719 171 A CB -0.697 18.310 19.000 0.011 0.000 0.771 171 A HN 0.641 nan 8.150 nan 0.000 0.484 172 K N -0.276 120.152 120.400 0.047 0.000 2.372 172 K HA 0.133 4.452 4.320 -0.001 0.000 0.200 172 K C 0.021 176.641 176.600 0.032 0.000 1.022 172 K CA 0.371 56.694 56.287 0.061 0.000 1.125 172 K CB 0.387 32.888 32.500 0.002 0.000 0.855 172 K HN 0.339 nan 8.250 nan 0.000 0.524 173 D N -0.651 119.779 120.400 0.049 0.000 2.474 173 D HA 0.112 4.752 4.640 -0.001 0.000 0.213 173 D C -0.049 176.305 176.300 0.090 0.000 1.120 173 D CA -0.032 53.996 54.000 0.047 0.000 0.836 173 D CB 1.067 41.880 40.800 0.021 0.000 1.019 173 D HN 0.175 nan 8.370 nan 0.000 0.507 174 I N 1.107 121.727 120.570 0.083 0.000 2.460 174 I HA 0.356 4.525 4.170 -0.001 0.000 0.298 174 I C -1.323 174.832 176.117 0.063 0.000 0.989 174 I CA -0.657 60.659 61.300 0.027 0.000 1.173 174 I CB 1.804 39.721 38.000 -0.139 0.000 1.338 174 I HN -0.408 nan 8.210 nan 0.000 0.456 175 V N 7.161 127.106 119.914 0.052 0.000 2.569 175 V HA 0.338 4.458 4.120 -0.001 0.000 0.301 175 V C -1.147 175.028 176.094 0.135 0.000 1.044 175 V CA -0.537 61.836 62.300 0.123 0.000 0.874 175 V CB 1.513 33.462 31.823 0.210 0.000 1.002 175 V HN 0.534 nan 8.190 nan 0.000 0.424 176 Y N 4.725 125.166 120.300 0.234 0.000 2.310 176 Y HA 0.687 5.236 4.550 -0.001 0.000 0.326 176 Y C 0.315 176.366 175.900 0.251 0.000 1.151 176 Y CA -0.753 57.493 58.100 0.244 0.000 1.195 176 Y CB 1.460 40.036 38.460 0.193 0.000 1.210 176 Y HN 0.441 nan 8.280 nan 0.000 0.483 177 I N 1.908 122.686 120.570 0.347 0.000 2.529 177 I HA 0.437 4.606 4.170 -0.001 0.000 0.284 177 I C 0.310 176.482 176.117 0.092 0.000 1.088 177 I CA -0.519 60.887 61.300 0.176 0.000 1.062 177 I CB 1.820 39.820 38.000 0.000 0.000 1.218 177 I HN 0.793 nan 8.210 nan 0.000 0.442 178 G N 5.135 113.992 108.800 0.095 0.000 2.143 178 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.175 178 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.175 178 G C -0.051 174.849 174.900 -0.000 0.000 1.004 178 G CA -0.746 44.373 45.100 0.031 0.000 0.671 178 G HN 0.454 nan 8.290 nan 0.000 0.512 179 L N 0.043 121.260 121.223 -0.009 0.000 2.483 179 L HA 0.485 4.825 4.340 -0.001 0.000 0.276 179 L C 1.736 178.531 176.870 -0.125 0.000 1.213 179 L CA 0.993 55.761 54.840 -0.119 0.000 0.843 179 L CB 0.582 42.498 42.059 -0.237 0.000 1.107 179 L HN 0.571 nan 8.230 nan 0.000 0.487 180 R N -0.033 120.364 120.500 -0.172 0.000 2.284 180 R HA 0.113 4.452 4.340 -0.001 0.000 0.204 180 R C -0.663 175.541 176.300 -0.160 0.000 0.736 180 R CA -0.368 55.647 56.100 -0.142 0.000 1.059 180 R CB 0.060 30.297 30.300 -0.105 0.000 1.581 180 R HN 0.538 nan 8.270 nan 0.000 0.450 181 D N 1.644 121.914 120.400 -0.216 0.000 2.400 181 D HA 0.260 4.899 4.640 -0.001 0.000 0.272 181 D C -1.294 174.964 176.300 -0.070 0.000 1.220 181 D CA -0.369 53.544 54.000 -0.145 0.000 0.897 181 D CB 1.684 42.379 40.800 -0.176 0.000 1.134 181 D HN 0.081 nan 8.370 nan 0.000 0.507 182 V N 2.990 122.853 119.914 -0.086 0.000 2.328 182 V HA 0.324 4.444 4.120 -0.001 0.000 0.278 182 V C 0.477 176.553 176.094 -0.031 0.000 1.021 182 V CA -1.040 61.218 62.300 -0.069 0.000 0.838 182 V CB 1.248 33.000 31.823 -0.118 0.000 0.999 182 V HN 0.415 nan 8.190 nan 0.000 0.447 183 D N 6.029 126.429 120.400 -0.001 0.000 2.406 183 D HA 0.054 4.693 4.640 -0.001 0.000 0.234 183 D C -1.367 174.943 176.300 0.017 0.000 1.196 183 D CA -0.930 53.074 54.000 0.006 0.000 0.881 183 D CB 1.143 41.949 40.800 0.010 0.000 1.205 183 D HN 0.244 nan 8.370 nan 0.000 0.453 184 P HA -0.109 nan 4.420 nan 0.000 0.214 184 P C 1.381 178.732 177.300 0.085 0.000 1.163 184 P CA 1.633 64.757 63.100 0.039 0.000 0.883 184 P CB 0.073 31.778 31.700 0.007 0.000 0.788 185 G N 0.152 108.976 108.800 0.041 0.000 2.514 185 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 185 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 185 G C 1.474 176.430 174.900 0.092 0.000 1.198 185 G CA 0.968 46.097 45.100 0.048 0.000 0.780 185 G HN 0.279 nan 8.290 nan 0.000 0.565 186 E N -0.643 119.582 120.200 0.042 0.000 2.130 186 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 186 E C 2.167 178.773 176.600 0.010 0.000 0.998 186 E CA 0.986 57.390 56.400 0.005 0.000 0.806 186 E CB -0.286 29.393 29.700 -0.035 0.000 0.738 186 E HN 0.627 nan 8.360 nan 0.000 0.459 187 H N -0.563 118.486 119.070 -0.036 0.000 2.389 187 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 187 H C 1.996 177.328 175.328 0.008 0.000 1.081 187 H CA 1.463 57.478 56.048 -0.056 0.000 1.345 187 H CB -0.002 29.728 29.762 -0.053 0.000 1.393 187 H HN 0.226 nan 8.280 nan 0.000 0.520 188 Y N 1.517 121.784 120.300 -0.055 0.000 2.049 188 Y HA -0.238 4.311 4.550 -0.001 0.000 0.277 188 Y C 2.677 178.511 175.900 -0.111 0.000 1.143 188 Y CA 2.013 60.067 58.100 -0.076 0.000 1.115 188 Y CB -0.767 37.681 38.460 -0.020 0.000 0.975 188 Y HN 0.092 nan 8.280 nan 0.000 0.487 189 I N 0.791 121.365 120.570 0.008 0.000 2.143 189 I HA -0.377 3.793 4.170 -0.001 0.000 0.245 189 I C 2.444 178.472 176.117 -0.147 0.000 1.068 189 I CA 2.394 63.651 61.300 -0.071 0.000 1.326 189 I CB -0.778 37.226 38.000 0.006 0.000 1.028 189 I HN 0.484 nan 8.210 nan 0.000 0.412 190 I N -2.079 118.405 120.570 -0.144 0.000 2.928 190 I HA -0.105 4.065 4.170 -0.001 0.000 0.266 190 I C 2.207 178.251 176.117 -0.122 0.000 1.234 190 I CA 1.143 62.389 61.300 -0.091 0.000 1.483 190 I CB -0.269 37.684 38.000 -0.078 0.000 1.097 190 I HN 0.045 nan 8.210 nan 0.000 0.455 191 K N 1.189 121.424 120.400 -0.275 0.000 2.099 191 K HA 0.102 4.421 4.320 -0.001 0.000 0.203 191 K C 2.133 178.580 176.600 -0.255 0.000 1.047 191 K CA 1.438 57.565 56.287 -0.265 0.000 0.963 191 K CB -0.698 31.578 32.500 -0.373 0.000 0.759 191 K HN 0.267 nan 8.250 nan 0.000 0.451 192 T N 2.250 116.569 114.554 -0.392 0.000 2.684 192 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 192 T C 1.528 176.107 174.700 -0.201 0.000 1.036 192 T CA 1.124 62.998 62.100 -0.376 0.000 1.148 192 T CB -0.100 68.402 68.868 -0.611 0.000 0.863 192 T HN -0.052 nan 8.240 nan 0.000 0.436 193 L N 0.633 121.761 121.223 -0.158 0.000 2.599 193 L HA 0.325 4.664 4.340 -0.001 0.000 0.230 193 L C 1.739 178.577 176.870 -0.054 0.000 1.141 193 L CA 0.383 55.173 54.840 -0.082 0.000 0.877 193 L CB -1.210 40.817 42.059 -0.055 0.000 1.009 193 L HN 0.440 nan 8.230 nan 0.000 0.447 194 G N 0.646 109.403 108.800 -0.072 0.000 2.366 194 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.299 194 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.299 194 G C 0.375 175.260 174.900 -0.026 0.000 1.020 194 G CA 0.124 45.190 45.100 -0.057 0.000 1.026 194 G HN 0.349 nan 8.290 nan 0.000 0.512 195 I N -0.480 120.095 120.570 0.009 0.000 2.529 195 I HA 0.227 4.396 4.170 -0.001 0.000 0.284 195 I C 0.792 176.905 176.117 -0.007 0.000 1.082 195 I CA -0.560 60.777 61.300 0.062 0.000 1.406 195 I CB 1.079 39.170 38.000 0.152 0.000 1.405 195 I HN 0.072 nan 8.210 nan 0.000 0.548 196 K N 7.292 127.637 120.400 -0.091 0.000 2.312 196 K HA 0.266 4.585 4.320 -0.001 0.000 0.287 196 K C -1.106 175.416 176.600 -0.131 0.000 1.062 196 K CA 0.000 56.060 56.287 -0.378 0.000 0.934 196 K CB 0.262 32.254 32.500 -0.848 0.000 1.027 196 K HN 0.419 nan 8.250 nan 0.000 0.478 197 Y N 1.426 121.637 120.300 -0.148 0.000 2.705 197 Y HA 0.713 5.262 4.550 -0.001 0.000 0.332 197 Y C -1.273 174.518 175.900 -0.181 0.000 1.157 197 Y CA -1.885 56.244 58.100 0.047 0.000 1.091 197 Y CB 1.035 39.549 38.460 0.090 0.000 1.301 197 Y HN 0.265 nan 8.280 nan 0.000 0.488 198 F N 1.456 121.604 119.950 0.330 0.000 2.959 198 F HA 0.445 4.971 4.527 -0.001 0.000 0.379 198 F C -0.049 175.861 175.800 0.182 0.000 1.215 198 F CA -0.834 57.279 58.000 0.188 0.000 1.190 198 F CB 1.336 40.371 39.000 0.058 0.000 1.574 198 F HN 0.703 nan 8.300 nan 0.000 0.575 199 S N 2.021 117.912 115.700 0.318 0.000 2.589 199 S HA 0.135 4.605 4.470 -0.001 0.000 0.265 199 S C 1.592 176.258 174.600 0.110 0.000 1.342 199 S CA -0.763 57.505 58.200 0.113 0.000 1.005 199 S CB 0.816 64.021 63.200 0.007 0.000 0.909 199 S HN 0.485 nan 8.310 nan 0.000 0.555 200 M N 1.845 121.474 119.600 0.049 0.000 2.116 200 M HA -0.146 4.334 4.480 -0.001 0.000 0.255 200 M C 2.610 178.942 176.300 0.053 0.000 1.075 200 M CA 2.451 57.778 55.300 0.045 0.000 1.087 200 M CB -2.635 29.973 32.600 0.014 0.000 1.340 200 M HN 1.083 nan 8.290 nan 0.000 0.402 201 T N -1.707 112.873 114.554 0.044 0.000 2.759 201 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 201 T C 1.679 176.417 174.700 0.063 0.000 1.042 201 T CA 1.875 64.000 62.100 0.041 0.000 1.140 201 T CB -0.168 68.717 68.868 0.028 0.000 0.864 201 T HN 0.298 nan 8.240 nan 0.000 0.455 202 E N 0.725 120.985 120.200 0.100 0.000 2.072 202 E HA 0.009 4.359 4.350 -0.001 0.000 0.191 202 E C 2.443 179.137 176.600 0.157 0.000 0.985 202 E CA 1.073 57.554 56.400 0.134 0.000 0.801 202 E CB -0.611 29.198 29.700 0.182 0.000 0.750 202 E HN 0.466 nan 8.360 nan 0.000 0.452 203 V N 1.617 121.619 119.914 0.148 0.000 2.332 203 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 203 V C 1.543 177.667 176.094 0.049 0.000 1.055 203 V CA 2.022 64.374 62.300 0.087 0.000 1.038 203 V CB -0.560 31.296 31.823 0.055 0.000 0.651 203 V HN 0.210 nan 8.190 nan 0.000 0.450 204 D N 0.045 120.473 120.400 0.047 0.000 2.097 204 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 204 D C 2.186 178.502 176.300 0.027 0.000 0.989 204 D CA 1.665 55.683 54.000 0.029 0.000 0.827 204 D CB -0.244 40.573 40.800 0.027 0.000 0.966 204 D HN 0.479 nan 8.370 nan 0.000 0.456 205 K N 0.438 120.860 120.400 0.037 0.000 2.025 205 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 205 K C 2.052 178.672 176.600 0.033 0.000 1.049 205 K CA 0.871 57.177 56.287 0.032 0.000 0.933 205 K CB -0.035 32.484 32.500 0.033 0.000 0.714 205 K HN 0.126 nan 8.250 nan 0.000 0.438 206 L N -0.204 121.051 121.223 0.053 0.000 2.354 206 L HA 0.226 4.565 4.340 -0.001 0.000 0.212 206 L C 0.669 177.548 176.870 0.015 0.000 1.091 206 L CA 0.234 55.104 54.840 0.050 0.000 0.828 206 L CB -0.006 42.116 42.059 0.104 0.000 0.973 206 L HN 0.498 nan 8.230 nan 0.000 0.461 207 G N 0.595 109.396 108.800 0.002 0.000 2.879 207 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 207 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 207 G C 0.171 175.026 174.900 -0.074 0.000 1.115 207 G CA -0.282 44.792 45.100 -0.042 0.000 0.770 207 G HN 0.002 nan 8.290 nan 0.000 0.601 208 I N 2.648 123.154 120.570 -0.107 0.000 2.290 208 I HA -0.113 4.057 4.170 -0.001 0.000 0.253 208 I C 2.633 178.681 176.117 -0.117 0.000 1.112 208 I CA 3.392 64.623 61.300 -0.116 0.000 1.377 208 I CB -0.600 37.331 38.000 -0.114 0.000 1.060 208 I HN 0.963 nan 8.210 nan 0.000 0.428 209 G N -0.259 108.410 108.800 -0.217 0.000 2.511 209 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.216 209 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.216 209 G C 1.715 176.614 174.900 -0.002 0.000 1.218 209 G CA 1.088 46.119 45.100 -0.114 0.000 0.788 209 G HN 0.343 nan 8.290 nan 0.000 0.560 210 K N 0.389 120.771 120.400 -0.030 0.000 2.152 210 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 210 K C 2.486 179.050 176.600 -0.061 0.000 1.048 210 K CA 1.269 57.552 56.287 -0.006 0.000 0.933 210 K CB -0.684 31.828 32.500 0.020 0.000 0.721 210 K HN 0.197 nan 8.250 nan 0.000 0.447 211 V N 0.750 120.572 119.914 -0.152 0.000 2.282 211 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 211 V C 2.387 178.107 176.094 -0.623 0.000 1.057 211 V CA 1.972 63.977 62.300 -0.491 0.000 1.032 211 V CB -0.510 31.010 31.823 -0.505 0.000 0.645 211 V HN 0.335 nan 8.190 nan 0.000 0.447 212 M N -0.519 118.837 119.600 -0.407 0.000 2.099 212 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 212 M C 2.205 178.208 176.300 -0.495 0.000 1.067 212 M CA 1.596 56.543 55.300 -0.588 0.000 1.124 212 M CB -1.403 30.951 32.600 -0.411 0.000 1.353 212 M HN 0.481 nan 8.290 nan 0.000 0.410 213 E N 0.437 120.544 120.200 -0.155 0.000 2.136 213 E HA -0.252 4.097 4.350 -0.001 0.000 0.202 213 E C 1.838 178.461 176.600 0.040 0.000 1.019 213 E CA 1.835 58.247 56.400 0.020 0.000 0.819 213 E CB 0.097 29.829 29.700 0.054 0.000 0.739 213 E HN 0.573 nan 8.360 nan 0.000 0.458 214 E N -0.888 119.311 120.200 -0.001 0.000 2.051 214 E HA -0.124 4.225 4.350 -0.001 0.000 0.189 214 E C 2.257 178.948 176.600 0.151 0.000 0.979 214 E CA 1.557 58.031 56.400 0.122 0.000 0.803 214 E CB -0.067 29.788 29.700 0.259 0.000 0.761 214 E HN 0.443 nan 8.360 nan 0.000 0.451 215 T N -0.514 114.008 114.554 -0.053 0.000 2.849 215 T HA -0.159 4.191 4.350 -0.001 0.000 0.270 215 T C 1.616 176.423 174.700 0.178 0.000 1.066 215 T CA 0.905 63.018 62.100 0.022 0.000 1.130 215 T CB -0.298 68.407 68.868 -0.271 0.000 0.864 215 T HN -0.049 nan 8.240 nan 0.000 0.481 216 F N 2.760 122.769 119.950 0.100 0.000 2.094 216 F HA 0.105 4.632 4.527 -0.000 0.000 0.291 216 F C 3.095 178.951 175.800 0.092 0.000 1.109 216 F CA 0.482 58.528 58.000 0.078 0.000 1.221 216 F CB -1.347 37.673 39.000 0.032 0.000 1.014 216 F HN 0.339 nan 8.300 nan 0.000 0.473 217 S N -0.769 115.111 115.700 0.300 0.000 2.465 217 S HA -0.292 4.178 4.470 -0.001 0.000 0.241 217 S C 1.889 176.601 174.600 0.188 0.000 1.000 217 S CA 1.178 59.494 58.200 0.194 0.000 0.964 217 S CB -1.395 61.901 63.200 0.160 0.000 0.763 217 S HN 0.514 nan 8.310 nan 0.000 0.512 218 Y N 1.181 121.556 120.300 0.124 0.000 2.448 218 Y HA 0.385 4.935 4.550 -0.000 0.000 0.289 218 Y C 1.691 177.648 175.900 0.095 0.000 1.114 218 Y CA 0.711 58.870 58.100 0.099 0.000 1.235 218 Y CB 0.062 38.589 38.460 0.112 0.000 1.045 218 Y HN 0.233 nan 8.280 nan 0.000 0.554 219 L N -0.606 120.688 121.223 0.119 0.000 2.609 219 L HA 0.164 4.503 4.340 -0.001 0.000 0.230 219 L C 0.669 177.555 176.870 0.026 0.000 1.087 219 L CA 0.242 55.103 54.840 0.034 0.000 0.874 219 L CB 0.392 42.575 42.059 0.207 0.000 1.114 219 L HN 0.148 nan 8.230 nan 0.000 0.488 220 L N -1.594 119.667 121.223 0.063 0.000 3.229 220 L HA 0.342 4.681 4.340 -0.001 0.000 0.286 220 L C 1.924 178.801 176.870 0.011 0.000 1.239 220 L CA -0.001 54.852 54.840 0.021 0.000 1.035 220 L CB 0.294 42.351 42.059 -0.002 0.000 1.408 220 L HN 0.052 nan 8.230 nan 0.000 0.593 221 G N 0.749 109.558 108.800 0.015 0.000 2.433 221 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 221 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 221 G C 1.631 176.528 174.900 -0.006 0.000 1.186 221 G CA 0.570 45.678 45.100 0.014 0.000 0.779 221 G HN 0.198 nan 8.290 nan 0.000 0.543 222 R N -0.262 120.223 120.500 -0.025 0.000 2.082 222 R HA 0.126 4.466 4.340 -0.001 0.000 0.218 222 R C 0.332 176.620 176.300 -0.020 0.000 1.171 222 R CA 0.711 56.796 56.100 -0.024 0.000 0.914 222 R CB -0.118 30.160 30.300 -0.037 0.000 0.806 222 R HN 0.071 nan 8.270 nan 0.000 0.453 223 K N 1.769 122.155 120.400 -0.023 0.000 2.110 223 K HA 0.200 4.519 4.320 -0.001 0.000 0.263 223 K C -0.665 175.925 176.600 -0.016 0.000 0.975 223 K CA -0.583 55.695 56.287 -0.016 0.000 0.895 223 K CB 1.491 33.983 32.500 -0.013 0.000 1.060 223 K HN -0.150 nan 8.250 nan 0.000 0.448 224 K N 3.387 123.777 120.400 -0.016 0.000 2.231 224 K HA 0.132 4.452 4.320 -0.001 0.000 0.275 224 K C 0.285 176.879 176.600 -0.010 0.000 1.105 224 K CA -0.289 55.983 56.287 -0.024 0.000 0.931 224 K CB 0.416 32.896 32.500 -0.034 0.000 1.296 224 K HN 0.486 nan 8.250 nan 0.000 0.446 225 R N 2.006 122.504 120.500 -0.004 0.000 2.810 225 R HA 0.619 4.958 4.340 -0.001 0.000 0.245 225 R C -2.531 173.778 176.300 0.015 0.000 1.168 225 R CA -2.269 53.840 56.100 0.015 0.000 1.096 225 R CB -0.398 29.914 30.300 0.020 0.000 1.259 225 R HN 0.103 nan 8.270 nan 0.000 0.518 226 P HA 0.233 nan 4.420 nan 0.000 0.271 226 P C -0.596 176.744 177.300 0.067 0.000 1.218 226 P CA -0.017 63.093 63.100 0.017 0.000 0.780 226 P CB 0.497 32.168 31.700 -0.047 0.000 0.901 227 I N 1.992 122.628 120.570 0.110 0.000 2.441 227 I HA 0.299 4.468 4.170 -0.001 0.000 0.295 227 I C 0.036 176.308 176.117 0.258 0.000 0.994 227 I CA -0.672 60.719 61.300 0.152 0.000 1.144 227 I CB 1.384 39.449 38.000 0.108 0.000 1.314 227 I HN 0.394 nan 8.210 nan 0.000 0.445 228 H N 6.273 125.446 119.070 0.173 0.000 2.551 228 H HA 0.475 5.031 4.556 -0.001 0.000 0.321 228 H C -1.398 174.025 175.328 0.159 0.000 1.028 228 H CA -0.617 55.562 56.048 0.219 0.000 1.215 228 H CB 1.359 31.271 29.762 0.249 0.000 1.414 228 H HN 0.378 nan 8.280 nan 0.000 0.480 229 L N 4.722 125.758 121.223 -0.312 0.000 2.264 229 L HA 0.359 4.699 4.340 -0.001 0.000 0.287 229 L C -0.443 176.211 176.870 -0.360 0.000 1.039 229 L CA 0.042 54.751 54.840 -0.218 0.000 0.829 229 L CB 0.949 42.953 42.059 -0.092 0.000 1.211 229 L HN 0.592 nan 8.230 nan 0.000 0.427 230 S N 5.441 120.967 115.700 -0.291 0.000 2.543 230 S HA 0.378 4.847 4.470 -0.001 0.000 0.299 230 S C -0.743 173.642 174.600 -0.358 0.000 1.125 230 S CA -0.440 57.556 58.200 -0.339 0.000 1.098 230 S CB -0.365 62.553 63.200 -0.470 0.000 1.063 230 S HN 0.405 nan 8.310 nan 0.000 0.493 231 F N 4.334 124.074 119.950 -0.349 0.000 2.391 231 F HA 0.376 4.902 4.527 -0.001 0.000 0.359 231 F C 0.127 175.723 175.800 -0.340 0.000 1.122 231 F CA -1.367 56.461 58.000 -0.287 0.000 1.120 231 F CB 0.891 39.767 39.000 -0.207 0.000 1.142 231 F HN 0.401 nan 8.300 nan 0.000 0.483 232 D N 5.538 125.853 120.400 -0.140 0.000 2.428 232 D HA 0.036 4.676 4.640 -0.001 0.000 0.221 232 D C 1.204 177.594 176.300 0.150 0.000 1.123 232 D CA 0.090 54.015 54.000 -0.126 0.000 0.869 232 D CB 1.187 41.918 40.800 -0.115 0.000 1.032 232 D HN 0.463 nan 8.370 nan 0.000 0.506 233 V N 4.197 124.234 119.914 0.205 0.000 2.842 233 V HA -0.277 3.842 4.120 -0.001 0.000 0.267 233 V C 1.495 177.707 176.094 0.198 0.000 1.144 233 V CA 2.073 64.504 62.300 0.219 0.000 1.156 233 V CB -0.249 31.629 31.823 0.091 0.000 0.731 233 V HN 0.567 nan 8.190 nan 0.000 0.509 234 E N -0.567 119.728 120.200 0.157 0.000 2.481 234 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 234 E C 2.041 178.717 176.600 0.127 0.000 1.047 234 E CA 0.552 57.045 56.400 0.155 0.000 0.867 234 E CB -0.189 29.627 29.700 0.192 0.000 0.858 234 E HN 0.681 nan 8.360 nan 0.000 0.513 235 G N 0.862 109.725 108.800 0.104 0.000 2.679 235 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.212 235 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.212 235 G C 0.659 175.608 174.900 0.081 0.000 1.137 235 G CA 0.122 45.240 45.100 0.029 0.000 0.787 235 G HN 0.027 nan 8.290 nan 0.000 0.534 236 L N -0.017 121.307 121.223 0.168 0.000 2.387 236 L HA 0.322 4.662 4.340 -0.001 0.000 0.266 236 L C 0.029 177.043 176.870 0.240 0.000 1.059 236 L CA -1.068 53.894 54.840 0.203 0.000 0.801 236 L CB 1.290 43.495 42.059 0.244 0.000 1.223 236 L HN -0.005 nan 8.230 nan 0.000 0.456 237 D N 1.480 122.090 120.400 0.350 0.000 2.414 237 D HA 0.036 4.675 4.640 -0.001 0.000 0.242 237 D C -1.803 174.628 176.300 0.220 0.000 1.129 237 D CA -1.288 52.876 54.000 0.274 0.000 0.885 237 D CB 1.922 42.901 40.800 0.298 0.000 1.198 237 D HN 0.204 nan 8.370 nan 0.000 0.437 238 P HA -0.175 nan 4.420 nan 0.000 0.218 238 P C 1.569 178.862 177.300 -0.011 0.000 1.146 238 P CA 0.511 63.645 63.100 0.058 0.000 0.820 238 P CB 0.302 32.022 31.700 0.033 0.000 0.778 239 V N -1.873 117.965 119.914 -0.128 0.000 2.392 239 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 239 V C 1.892 177.767 176.094 -0.365 0.000 1.059 239 V CA 1.890 63.997 62.300 -0.321 0.000 1.051 239 V CB -1.007 30.477 31.823 -0.565 0.000 0.658 239 V HN 0.022 nan 8.190 nan 0.000 0.455 240 F N 0.316 120.296 119.950 0.051 0.000 2.317 240 F HA 0.057 4.584 4.527 -0.001 0.000 0.293 240 F C 1.607 177.450 175.800 0.071 0.000 1.085 240 F CA 1.150 59.191 58.000 0.068 0.000 1.390 240 F CB -0.484 38.599 39.000 0.138 0.000 1.077 240 F HN 0.223 nan 8.300 nan 0.000 0.517 241 T N -1.836 112.866 114.554 0.245 0.000 3.466 241 T HA 0.274 4.624 4.350 -0.001 0.000 0.297 241 T C -1.942 172.822 174.700 0.106 0.000 1.640 241 T CA -1.843 60.355 62.100 0.164 0.000 1.631 241 T CB 0.826 69.800 68.868 0.176 0.000 0.928 241 T HN -0.116 nan 8.240 nan 0.000 0.688 242 P HA -0.048 nan 4.420 nan 0.000 0.214 242 P C 0.974 178.302 177.300 0.046 0.000 1.163 242 P CA 0.832 63.957 63.100 0.042 0.000 0.883 242 P CB -0.158 31.551 31.700 0.016 0.000 0.788 243 A N 1.090 123.936 122.820 0.044 0.000 3.076 243 A HA 0.280 4.599 4.320 -0.001 0.000 0.269 243 A C 0.426 178.040 177.584 0.051 0.000 1.916 243 A CA 0.305 52.366 52.037 0.041 0.000 1.492 243 A CB -1.606 17.414 19.000 0.034 0.000 1.000 243 A HN 0.368 nan 8.150 nan 0.000 0.615 244 T N -2.864 111.726 114.554 0.060 0.000 2.887 244 T HA 0.609 4.958 4.350 -0.001 0.000 0.292 244 T C 1.210 175.954 174.700 0.075 0.000 1.087 244 T CA -0.065 62.079 62.100 0.074 0.000 1.009 244 T CB 1.652 70.577 68.868 0.095 0.000 1.203 244 T HN 0.329 nan 8.240 nan 0.000 0.518 245 G N 0.033 108.886 108.800 0.088 0.000 2.430 245 G HA2 0.205 4.164 3.960 -0.001 0.000 0.216 245 G HA3 0.205 4.164 3.960 -0.001 0.000 0.216 245 G C 0.422 175.384 174.900 0.103 0.000 1.146 245 G CA 0.239 45.393 45.100 0.090 0.000 0.793 245 G HN 0.749 nan 8.290 nan 0.000 0.537 246 T N 2.826 117.457 114.554 0.127 0.000 3.410 246 T HA 0.368 4.717 4.350 -0.001 0.000 0.328 246 T C -2.791 172.024 174.700 0.192 0.000 1.567 246 T CA -0.929 61.262 62.100 0.152 0.000 1.626 246 T CB 2.172 71.116 68.868 0.127 0.000 0.939 246 T HN 0.077 nan 8.240 nan 0.000 0.656 247 P HA 0.391 nan 4.420 nan 0.000 0.275 247 P C -0.799 176.557 177.300 0.094 0.000 1.227 247 P CA -0.306 62.859 63.100 0.109 0.000 0.781 247 P CB 1.364 33.109 31.700 0.075 0.000 0.906 248 V N 3.719 123.671 119.914 0.062 0.000 2.532 248 V HA 0.113 4.233 4.120 -0.001 0.000 0.294 248 V C 0.693 176.794 176.094 0.012 0.000 1.036 248 V CA -0.895 61.415 62.300 0.017 0.000 0.876 248 V CB 1.822 33.607 31.823 -0.064 0.000 1.012 248 V HN 0.549 nan 8.190 nan 0.000 0.432 249 V N 2.463 122.385 119.914 0.013 0.000 3.287 249 V HA 0.708 4.828 4.120 -0.001 0.000 0.306 249 V C 1.205 177.308 176.094 0.015 0.000 1.103 249 V CA 0.737 63.047 62.300 0.016 0.000 1.159 249 V CB 0.577 32.405 31.823 0.009 0.000 1.036 249 V HN 2.062 nan 8.190 nan 0.000 0.487 250 G N 1.372 110.190 108.800 0.030 0.000 2.256 250 G HA2 0.075 4.034 3.960 -0.001 0.000 0.272 250 G HA3 0.075 4.034 3.960 -0.001 0.000 0.272 250 G C 0.349 175.272 174.900 0.039 0.000 1.076 250 G CA 0.309 45.429 45.100 0.032 0.000 0.882 250 G HN 1.907 nan 8.290 nan 0.000 0.497 251 G N -1.347 107.494 108.800 0.069 0.000 2.820 251 G HA2 0.762 4.721 3.960 -0.001 0.000 0.291 251 G HA3 0.762 4.721 3.960 -0.001 0.000 0.291 251 G C 0.471 175.432 174.900 0.102 0.000 1.323 251 G CA -1.157 43.985 45.100 0.070 0.000 1.055 251 G HN 0.744 nan 8.290 nan 0.000 0.520 252 L N 0.726 121.994 121.223 0.075 0.000 2.554 252 L HA 0.143 4.482 4.340 -0.001 0.000 0.293 252 L C 1.222 178.126 176.870 0.057 0.000 1.252 252 L CA -0.081 54.790 54.840 0.052 0.000 0.862 252 L CB 0.214 42.289 42.059 0.028 0.000 1.113 252 L HN 0.604 nan 8.230 nan 0.000 0.510 253 S N 0.824 116.499 115.700 -0.042 0.000 2.687 253 S HA 0.177 4.646 4.470 -0.001 0.000 0.283 253 S C 0.673 174.922 174.600 -0.585 0.000 1.170 253 S CA -0.717 57.314 58.200 -0.281 0.000 1.008 253 S CB 0.901 64.049 63.200 -0.088 0.000 1.026 253 S HN 0.570 nan 8.310 nan 0.000 0.541 254 Y N 1.800 121.214 120.300 -1.476 0.000 2.151 254 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 254 Y C 2.503 178.189 175.900 -0.356 0.000 1.166 254 Y CA 2.030 59.628 58.100 -0.838 0.000 1.163 254 Y CB -0.270 37.744 38.460 -0.743 0.000 0.974 254 Y HN 0.714 nan 8.280 nan 0.000 0.511 255 R N 0.150 120.554 120.500 -0.160 0.000 2.070 255 R HA -0.179 4.160 4.340 -0.001 0.000 0.233 255 R C 2.249 178.498 176.300 -0.085 0.000 1.137 255 R CA 2.042 58.092 56.100 -0.083 0.000 0.945 255 R CB -0.396 29.896 30.300 -0.013 0.000 0.845 255 R HN 0.481 nan 8.270 nan 0.000 0.430 256 E N -0.397 119.754 120.200 -0.082 0.000 2.085 256 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 256 E C 2.117 178.718 176.600 0.002 0.000 0.994 256 E CA 1.149 57.535 56.400 -0.023 0.000 0.801 256 E CB -0.273 29.407 29.700 -0.035 0.000 0.743 256 E HN 0.524 nan 8.360 nan 0.000 0.453 257 G N 1.608 110.366 108.800 -0.070 0.000 2.459 257 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 257 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 257 G C 1.582 176.441 174.900 -0.069 0.000 1.183 257 G CA 0.651 45.747 45.100 -0.006 0.000 0.776 257 G HN 0.103 nan 8.290 nan 0.000 0.552 258 L N -1.055 120.031 121.223 -0.229 0.000 2.201 258 L HA -0.023 4.316 4.340 -0.001 0.000 0.212 258 L C 2.563 179.391 176.870 -0.071 0.000 1.105 258 L CA 0.778 55.484 54.840 -0.223 0.000 0.775 258 L CB -0.369 41.495 42.059 -0.326 0.000 0.913 258 L HN 0.294 nan 8.230 nan 0.000 0.440 259 Y N 0.797 121.031 120.300 -0.109 0.000 2.224 259 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 259 Y C 2.328 178.208 175.900 -0.034 0.000 1.146 259 Y CA 1.336 59.401 58.100 -0.059 0.000 1.182 259 Y CB -0.053 38.372 38.460 -0.058 0.000 0.983 259 Y HN 0.020 nan 8.280 nan 0.000 0.524 260 I N -0.469 120.098 120.570 -0.004 0.000 2.142 260 I HA -0.335 3.834 4.170 -0.001 0.000 0.240 260 I C 2.526 178.607 176.117 -0.061 0.000 1.078 260 I CA 2.012 63.281 61.300 -0.053 0.000 1.343 260 I CB -0.956 37.059 38.000 0.024 0.000 1.046 260 I HN 0.322 nan 8.210 nan 0.000 0.405 261 T N -1.664 112.868 114.554 -0.037 0.000 2.849 261 T HA -0.182 4.168 4.350 -0.001 0.000 0.270 261 T C 1.575 176.226 174.700 -0.082 0.000 1.066 261 T CA 1.347 63.403 62.100 -0.074 0.000 1.130 261 T CB -0.425 68.345 68.868 -0.164 0.000 0.864 261 T HN 0.422 nan 8.240 nan 0.000 0.481 262 E N 0.591 120.718 120.200 -0.122 0.000 2.072 262 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 262 E C 2.536 179.092 176.600 -0.072 0.000 0.982 262 E CA 0.889 57.235 56.400 -0.089 0.000 0.803 262 E CB -0.025 29.595 29.700 -0.134 0.000 0.755 262 E HN 0.465 nan 8.360 nan 0.000 0.453 263 E N 0.777 120.846 120.200 -0.218 0.000 2.106 263 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 263 E C 2.103 178.776 176.600 0.121 0.000 0.984 263 E CA 0.585 56.931 56.400 -0.089 0.000 0.806 263 E CB -0.068 29.541 29.700 -0.151 0.000 0.750 263 E HN 0.331 nan 8.360 nan 0.000 0.458 264 I N 0.379 121.039 120.570 0.151 0.000 2.252 264 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 264 I C 2.436 178.564 176.117 0.017 0.000 1.102 264 I CA 0.986 62.376 61.300 0.150 0.000 1.385 264 I CB -0.282 37.793 38.000 0.125 0.000 1.064 264 I HN 0.103 nan 8.210 nan 0.000 0.414 265 Y N 2.176 122.430 120.300 -0.077 0.000 2.145 265 Y HA -0.262 4.288 4.550 -0.001 0.000 0.286 265 Y C 2.313 178.189 175.900 -0.040 0.000 1.145 265 Y CA 1.594 59.656 58.100 -0.063 0.000 1.148 265 Y CB -0.409 38.011 38.460 -0.067 0.000 0.981 265 Y HN -0.055 nan 8.280 nan 0.000 0.507 266 K N -0.384 119.863 120.400 -0.256 0.000 2.442 266 K HA -0.144 4.176 4.320 -0.001 0.000 0.199 266 K C 1.860 178.271 176.600 -0.315 0.000 1.044 266 K CA 1.536 57.628 56.287 -0.324 0.000 0.941 266 K CB -0.279 32.150 32.500 -0.119 0.000 0.759 266 K HN 0.632 nan 8.250 nan 0.000 0.472 267 T N -3.880 110.481 114.554 -0.322 0.000 3.067 267 T HA 0.098 4.447 4.350 -0.001 0.000 0.257 267 T C 1.534 176.079 174.700 -0.258 0.000 1.105 267 T CA 0.599 62.487 62.100 -0.353 0.000 1.104 267 T CB 0.225 68.772 68.868 -0.534 0.000 0.925 267 T HN 0.284 nan 8.240 nan 0.000 0.498 268 G N 1.541 110.192 108.800 -0.249 0.000 2.175 268 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.265 268 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.265 268 G C 0.580 175.440 174.900 -0.066 0.000 0.979 268 G CA 0.595 45.601 45.100 -0.157 0.000 0.663 268 G HN 0.606 nan 8.290 nan 0.000 0.533 269 L N -0.306 120.867 121.223 -0.083 0.000 2.700 269 L HA 0.411 4.750 4.340 -0.001 0.000 0.234 269 L C 1.135 178.011 176.870 0.010 0.000 1.156 269 L CA -0.677 54.139 54.840 -0.040 0.000 0.946 269 L CB 0.191 42.208 42.059 -0.070 0.000 1.216 269 L HN 0.230 nan 8.230 nan 0.000 0.493 270 L N -0.311 120.934 121.223 0.036 0.000 2.534 270 L HA -0.023 4.317 4.340 -0.001 0.000 0.271 270 L C 1.146 178.070 176.870 0.089 0.000 1.178 270 L CA 0.870 55.749 54.840 0.065 0.000 0.907 270 L CB 1.160 43.255 42.059 0.059 0.000 1.164 270 L HN -0.034 nan 8.230 nan 0.000 0.482 271 S N 2.472 118.224 115.700 0.086 0.000 2.599 271 S HA 0.494 4.964 4.470 -0.001 0.000 0.236 271 S C 0.391 174.918 174.600 -0.121 0.000 1.077 271 S CA 0.335 58.536 58.200 0.003 0.000 0.906 271 S CB 0.168 63.427 63.200 0.098 0.000 0.804 271 S HN 0.869 nan 8.310 nan 0.000 0.497 272 G N 0.818 109.634 108.800 0.028 0.000 2.733 272 G HA2 0.617 4.577 3.960 -0.001 0.000 0.297 272 G HA3 0.617 4.577 3.960 -0.001 0.000 0.297 272 G C -2.015 172.882 174.900 -0.004 0.000 1.422 272 G CA -0.468 44.666 45.100 0.057 0.000 0.942 272 G HN 0.299 nan 8.290 nan 0.000 0.510 273 L N 0.725 121.940 121.223 -0.013 0.000 2.333 273 L HA 0.668 5.007 4.340 -0.001 0.000 0.263 273 L C -1.303 175.528 176.870 -0.064 0.000 1.014 273 L CA -1.047 53.729 54.840 -0.108 0.000 0.820 273 L CB 2.688 44.714 42.059 -0.056 0.000 1.352 273 L HN 0.415 nan 8.230 nan 0.000 0.421 274 D N 4.001 124.336 120.400 -0.109 0.000 2.686 274 D HA 0.344 4.983 4.640 -0.001 0.000 0.249 274 D C -0.755 175.496 176.300 -0.082 0.000 1.260 274 D CA -0.208 53.755 54.000 -0.061 0.000 0.910 274 D CB 2.611 43.376 40.800 -0.059 0.000 1.323 274 D HN 0.156 nan 8.370 nan 0.000 0.561 275 I N 3.472 124.002 120.570 -0.067 0.000 2.442 275 I HA 0.230 4.400 4.170 -0.001 0.000 0.279 275 I C 0.105 176.179 176.117 -0.072 0.000 1.081 275 I CA -0.265 60.983 61.300 -0.086 0.000 1.197 275 I CB 0.021 37.967 38.000 -0.089 0.000 1.394 275 I HN 0.176 nan 8.210 nan 0.000 0.488 276 M N 3.913 123.436 119.600 -0.128 0.000 2.654 276 M HA 0.476 4.956 4.480 -0.001 0.000 0.310 276 M C 0.823 177.071 176.300 -0.087 0.000 1.211 276 M CA -0.277 54.940 55.300 -0.138 0.000 0.947 276 M CB 1.273 33.684 32.600 -0.314 0.000 1.647 276 M HN 0.267 nan 8.290 nan 0.000 0.481 277 E N -1.346 118.841 120.200 -0.022 0.000 4.028 277 E HA -0.116 4.234 4.350 -0.001 0.000 0.343 277 E C -0.706 175.920 176.600 0.044 0.000 0.700 277 E CA 0.343 56.762 56.400 0.033 0.000 1.288 277 E CB -1.913 27.811 29.700 0.040 0.000 1.677 277 E HN 0.546 nan 8.360 nan 0.000 0.424 278 V N 2.537 122.469 119.914 0.030 0.000 2.421 278 V HA 0.067 4.187 4.120 -0.001 0.000 0.271 278 V C 0.832 176.948 176.094 0.036 0.000 1.031 278 V CA 0.241 62.561 62.300 0.034 0.000 1.032 278 V CB 0.750 32.586 31.823 0.022 0.000 1.009 278 V HN 0.130 nan 8.190 nan 0.000 0.477 279 N N 7.676 126.399 118.700 0.039 0.000 2.898 279 N HA 0.322 5.062 4.740 -0.001 0.000 0.245 279 N C -1.809 173.718 175.510 0.027 0.000 1.185 279 N CA -2.050 51.020 53.050 0.033 0.000 0.879 279 N CB 1.778 40.286 38.487 0.035 0.000 1.157 279 N HN 0.224 nan 8.380 nan 0.000 0.503 280 P HA -0.188 nan 4.420 nan 0.000 0.219 280 P C 1.093 178.404 177.300 0.017 0.000 1.149 280 P CA 1.740 64.853 63.100 0.021 0.000 0.835 280 P CB 0.211 31.923 31.700 0.020 0.000 0.778 281 T N -4.590 109.973 114.554 0.016 0.000 3.067 281 T HA 0.049 4.399 4.350 -0.001 0.000 0.261 281 T C 1.402 176.110 174.700 0.013 0.000 1.110 281 T CA 0.396 62.503 62.100 0.012 0.000 1.113 281 T CB -0.870 68.004 68.868 0.009 0.000 0.917 281 T HN 0.079 nan 8.240 nan 0.000 0.499 282 L N 1.558 122.791 121.223 0.017 0.000 2.645 282 L HA 0.337 4.677 4.340 -0.001 0.000 0.235 282 L C 1.368 178.249 176.870 0.018 0.000 1.150 282 L CA -0.487 54.364 54.840 0.019 0.000 0.911 282 L CB -0.543 41.532 42.059 0.026 0.000 1.077 282 L HN 0.343 nan 8.230 nan 0.000 0.438 283 G N 0.046 108.855 108.800 0.016 0.000 2.355 283 G HA2 0.127 4.087 3.960 -0.001 0.000 0.276 283 G HA3 0.127 4.087 3.960 -0.001 0.000 0.276 283 G C 0.630 175.535 174.900 0.008 0.000 1.198 283 G CA -0.423 44.685 45.100 0.013 0.000 0.876 283 G HN 0.204 nan 8.290 nan 0.000 0.478 284 K N 0.412 120.815 120.400 0.006 0.000 2.574 284 K HA 0.020 4.340 4.320 -0.001 0.000 0.193 284 K C 0.843 177.443 176.600 -0.001 0.000 1.035 284 K CA 1.033 57.321 56.287 0.002 0.000 0.982 284 K CB -0.059 32.441 32.500 -0.000 0.000 0.795 284 K HN 0.728 nan 8.250 nan 0.000 0.491 285 T N -5.296 109.258 114.554 -0.000 0.000 2.827 285 T HA 0.141 4.491 4.350 -0.001 0.000 0.328 285 T C -2.746 171.954 174.700 -0.000 0.000 1.598 285 T CA -1.428 60.670 62.100 -0.002 0.000 1.043 285 T CB 1.696 70.561 68.868 -0.006 0.000 1.447 285 T HN -0.350 nan 8.240 nan 0.000 0.491 286 P HA -0.180 nan 4.420 nan 0.000 0.216 286 P C 1.557 178.857 177.300 0.000 0.000 1.157 286 P CA 1.796 64.896 63.100 0.001 0.000 0.880 286 P CB 0.119 31.819 31.700 -0.000 0.000 0.791 287 E N 0.999 121.197 120.200 -0.004 0.000 2.048 287 E HA -0.271 4.079 4.350 -0.001 0.000 0.202 287 E C 1.819 178.417 176.600 -0.004 0.000 1.021 287 E CA 2.013 58.409 56.400 -0.007 0.000 0.825 287 E CB -1.230 28.463 29.700 -0.013 0.000 0.756 287 E HN 0.285 nan 8.360 nan 0.000 0.454 288 E N -0.180 120.018 120.200 -0.004 0.000 2.097 288 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 288 E C 2.275 178.883 176.600 0.013 0.000 1.000 288 E CA 1.724 58.125 56.400 0.002 0.000 0.804 288 E CB -0.168 29.533 29.700 0.001 0.000 0.740 288 E HN 0.260 nan 8.360 nan 0.000 0.454 289 V N 1.143 121.064 119.914 0.012 0.000 2.323 289 V HA -0.194 3.925 4.120 -0.001 0.000 0.244 289 V C 2.378 178.483 176.094 0.018 0.000 1.041 289 V CA 2.078 64.389 62.300 0.018 0.000 1.025 289 V CB -0.775 31.057 31.823 0.015 0.000 0.656 289 V HN 0.283 nan 8.190 nan 0.000 0.451 290 T N -0.256 114.306 114.554 0.012 0.000 2.759 290 T HA -0.244 4.105 4.350 -0.001 0.000 0.269 290 T C 2.022 176.731 174.700 0.015 0.000 1.042 290 T CA 1.731 63.837 62.100 0.011 0.000 1.140 290 T CB -0.267 68.604 68.868 0.005 0.000 0.864 290 T HN 0.352 nan 8.240 nan 0.000 0.455 291 R N 0.480 120.988 120.500 0.015 0.000 2.070 291 R HA -0.123 4.217 4.340 -0.001 0.000 0.233 291 R C 2.537 178.868 176.300 0.051 0.000 1.137 291 R CA 1.829 57.942 56.100 0.021 0.000 0.945 291 R CB -0.588 29.719 30.300 0.012 0.000 0.845 291 R HN 0.301 nan 8.270 nan 0.000 0.430 292 T N 0.505 115.090 114.554 0.052 0.000 2.674 292 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 292 T C 1.845 176.576 174.700 0.051 0.000 1.039 292 T CA 1.552 63.692 62.100 0.066 0.000 1.150 292 T CB -0.202 68.700 68.868 0.056 0.000 0.864 292 T HN 0.046 nan 8.240 nan 0.000 0.427 293 V N 2.706 122.641 119.914 0.034 0.000 2.469 293 V HA -0.178 3.941 4.120 -0.001 0.000 0.251 293 V C 2.323 178.431 176.094 0.022 0.000 1.064 293 V CA 1.446 63.759 62.300 0.022 0.000 1.066 293 V CB -0.593 31.241 31.823 0.018 0.000 0.667 293 V HN 0.487 nan 8.190 nan 0.000 0.461 294 N N 0.116 118.836 118.700 0.034 0.000 2.250 294 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 294 N C 2.111 177.668 175.510 0.077 0.000 1.017 294 N CA 1.785 54.859 53.050 0.041 0.000 0.866 294 N CB -0.374 38.133 38.487 0.033 0.000 0.985 294 N HN 0.633 nan 8.380 nan 0.000 0.429 295 T N -0.877 113.751 114.554 0.124 0.000 2.995 295 T HA 0.153 4.503 4.350 -0.001 0.000 0.269 295 T C 1.874 176.584 174.700 0.016 0.000 1.091 295 T CA 0.949 63.184 62.100 0.225 0.000 1.128 295 T CB 0.019 69.116 68.868 0.382 0.000 0.891 295 T HN 0.125 nan 8.240 nan 0.000 0.492 296 A N 1.067 123.875 122.820 -0.021 0.000 1.840 296 A HA 0.154 4.473 4.320 -0.001 0.000 0.214 296 A C 2.579 180.091 177.584 -0.119 0.000 1.198 296 A CA 1.448 53.419 52.037 -0.109 0.000 0.608 296 A CB -1.078 17.885 19.000 -0.062 0.000 0.839 296 A HN 0.399 nan 8.150 nan 0.000 0.443 297 V N 0.171 120.052 119.914 -0.056 0.000 2.469 297 V HA -0.287 3.833 4.120 -0.001 0.000 0.251 297 V C 2.997 179.053 176.094 -0.063 0.000 1.064 297 V CA 1.994 64.266 62.300 -0.047 0.000 1.066 297 V CB -1.190 30.625 31.823 -0.013 0.000 0.667 297 V HN 0.624 nan 8.190 nan 0.000 0.461 298 A N -0.389 122.399 122.820 -0.052 0.000 1.873 298 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 298 A C 2.197 179.675 177.584 -0.176 0.000 1.186 298 A CA 1.568 53.568 52.037 -0.062 0.000 0.616 298 A CB -0.475 18.550 19.000 0.042 0.000 0.823 298 A HN 0.484 nan 8.150 nan 0.000 0.442 299 L N -0.512 120.549 121.223 -0.269 0.000 2.042 299 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 299 L C 2.822 179.478 176.870 -0.356 0.000 1.076 299 L CA 1.809 56.411 54.840 -0.396 0.000 0.749 299 L CB -1.026 40.648 42.059 -0.642 0.000 0.893 299 L HN 0.380 nan 8.230 nan 0.000 0.432 300 T N 0.440 114.818 114.554 -0.293 0.000 2.622 300 T HA -0.207 4.142 4.350 -0.001 0.000 0.266 300 T C 1.941 176.502 174.700 -0.232 0.000 1.047 300 T CA 1.364 63.310 62.100 -0.256 0.000 1.159 300 T CB -0.448 68.354 68.868 -0.109 0.000 0.863 300 T HN 0.188 nan 8.240 nan 0.000 0.422 301 L N 1.046 122.202 121.223 -0.111 0.000 2.197 301 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 301 L C 2.808 179.579 176.870 -0.165 0.000 1.095 301 L CA 0.956 55.758 54.840 -0.064 0.000 0.764 301 L CB -0.591 41.439 42.059 -0.049 0.000 0.897 301 L HN 0.269 nan 8.230 nan 0.000 0.436 302 S N -0.960 114.602 115.700 -0.231 0.000 2.355 302 S HA -0.181 4.289 4.470 -0.001 0.000 0.222 302 S C 2.104 176.511 174.600 -0.323 0.000 1.031 302 S CA 1.347 59.394 58.200 -0.254 0.000 0.993 302 S CB -0.247 62.813 63.200 -0.234 0.000 0.859 302 S HN 0.557 nan 8.310 nan 0.000 0.453 303 C N 0.906 119.949 119.300 -0.429 0.000 2.409 303 C HA 0.037 4.497 4.460 -0.001 0.000 0.284 303 C C 1.098 175.751 174.990 -0.562 0.000 1.354 303 C CA 0.219 58.917 59.018 -0.534 0.000 1.787 303 C CB -1.718 25.488 27.740 -0.890 0.000 1.900 303 C HN 0.563 nan 8.230 nan 0.000 0.520 304 F N 0.521 120.305 119.950 -0.276 0.000 2.963 304 F HA 0.499 5.025 4.527 -0.000 0.000 0.321 304 F C 1.312 176.842 175.800 -0.450 0.000 1.234 304 F CA 0.181 57.964 58.000 -0.362 0.000 1.296 304 F CB -0.441 38.254 39.000 -0.507 0.000 0.981 304 F HN 0.308 nan 8.300 nan 0.000 0.507 305 G N -0.429 107.693 108.800 -1.130 0.000 3.700 305 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.211 305 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.211 305 G C 0.407 174.950 174.900 -0.596 0.000 1.777 305 G CA -0.369 44.061 45.100 -1.116 0.000 1.460 305 G HN 0.107 nan 8.290 nan 0.000 0.615 306 T N 3.693 118.076 114.554 -0.285 0.000 2.276 306 T HA 0.180 4.529 4.350 -0.001 0.000 0.202 306 T C 0.391 175.003 174.700 -0.146 0.000 1.117 306 T CA 1.514 63.519 62.100 -0.158 0.000 1.808 306 T CB -0.320 68.481 68.868 -0.112 0.000 1.045 306 T HN 0.533 nan 8.240 nan 0.000 0.441 307 K N 2.863 123.215 120.400 -0.080 0.000 2.123 307 K HA 0.332 4.651 4.320 -0.001 0.000 0.259 307 K C 1.317 177.914 176.600 -0.005 0.000 0.960 307 K CA -0.945 55.326 56.287 -0.027 0.000 0.872 307 K CB 1.279 33.793 32.500 0.023 0.000 1.079 307 K HN 0.372 nan 8.250 nan 0.000 0.440 308 R N 1.239 121.745 120.500 0.011 0.000 2.189 308 R HA -0.128 4.211 4.340 -0.001 0.000 0.218 308 R C 1.523 177.841 176.300 0.031 0.000 1.074 308 R CA 1.343 57.457 56.100 0.024 0.000 0.991 308 R CB 0.142 30.464 30.300 0.037 0.000 0.883 308 R HN 0.702 nan 8.270 nan 0.000 0.457 309 E N -0.334 119.889 120.200 0.038 0.000 2.358 309 E HA 0.089 4.438 4.350 -0.001 0.000 0.195 309 E C 0.544 177.164 176.600 0.033 0.000 1.010 309 E CA 0.474 56.897 56.400 0.039 0.000 0.856 309 E CB 0.330 30.060 29.700 0.050 0.000 0.795 309 E HN 0.186 nan 8.360 nan 0.000 0.504 310 G N 0.275 109.093 108.800 0.031 0.000 2.406 310 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.680 310 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.680 310 G C -1.769 173.159 174.900 0.047 0.000 1.338 310 G CA -0.625 44.492 45.100 0.028 0.000 0.941 310 G HN 0.112 nan 8.290 nan 0.000 0.633 311 N N 0.715 119.441 118.700 0.043 0.000 2.336 311 N HA 0.496 5.236 4.740 -0.001 0.000 0.290 311 N C -0.942 174.620 175.510 0.087 0.000 1.058 311 N CA -0.650 52.431 53.050 0.052 0.000 0.865 311 N CB 1.888 40.382 38.487 0.011 0.000 1.581 311 N HN 0.901 nan 8.380 nan 0.000 0.480 312 H N -0.805 118.290 119.070 0.042 0.000 2.690 312 H HA 0.432 4.988 4.556 -0.001 0.000 0.368 312 H C -0.933 174.512 175.328 0.195 0.000 1.150 312 H CA -0.603 55.513 56.048 0.114 0.000 1.174 312 H CB 1.984 31.809 29.762 0.106 0.000 1.684 312 H HN 0.224 nan 8.280 nan 0.000 0.538 313 K N 3.399 123.959 120.400 0.267 0.000 2.339 313 K HA 0.230 4.549 4.320 -0.001 0.000 0.286 313 K C -2.371 174.261 176.600 0.053 0.000 1.050 313 K CA -1.497 54.843 56.287 0.088 0.000 0.956 313 K CB 0.519 33.084 32.500 0.109 0.000 0.990 313 K HN 0.433 nan 8.250 nan 0.000 0.475 314 P HA -0.061 nan 4.420 nan 0.000 0.268 314 P C -0.709 176.595 177.300 0.007 0.000 1.208 314 P CA 0.361 63.454 63.100 -0.011 0.000 0.777 314 P CB 0.466 32.142 31.700 -0.041 0.000 0.875 315 E N -2.259 117.956 120.200 0.024 0.000 3.673 315 E HA -0.170 4.179 4.350 -0.001 0.000 0.309 315 E C -0.582 175.994 176.600 -0.041 0.000 0.819 315 E CA 0.998 57.396 56.400 -0.004 0.000 1.111 315 E CB -1.768 27.922 29.700 -0.017 0.000 1.561 315 E HN 0.466 nan 8.360 nan 0.000 0.450 316 T N 0.832 115.344 114.554 -0.070 0.000 2.779 316 T HA 0.309 4.658 4.350 -0.001 0.000 0.280 316 T C -0.650 173.901 174.700 -0.250 0.000 0.987 316 T CA -0.663 61.304 62.100 -0.221 0.000 0.966 316 T CB 1.448 70.064 68.868 -0.421 0.000 0.933 316 T HN 0.087 nan 8.240 nan 0.000 0.442 317 D N 1.639 121.926 120.400 -0.189 0.000 2.411 317 D HA 0.177 4.817 4.640 -0.001 0.000 0.225 317 D C 0.012 176.245 176.300 -0.111 0.000 1.156 317 D CA -0.462 53.484 54.000 -0.090 0.000 0.874 317 D CB 0.303 41.081 40.800 -0.037 0.000 1.034 317 D HN 0.490 nan 8.370 nan 0.000 0.502 318 Y N 2.694 122.997 120.300 0.005 0.000 2.584 318 Y HA 0.157 4.706 4.550 -0.000 0.000 0.317 318 Y C 0.431 176.328 175.900 -0.005 0.000 1.208 318 Y CA 0.177 58.278 58.100 0.002 0.000 1.299 318 Y CB -0.131 38.326 38.460 -0.003 0.000 1.047 318 Y HN 0.314 nan 8.280 nan 0.000 0.506 319 L N 0.000 121.283 121.223 0.101 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.876 54.840 0.060 0.000 0.813 319 L CB 0.000 42.086 42.059 0.044 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502