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 1tbl_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 SSGNLNGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG 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 0.000 176.664 176.600 0.106 0.000 0.988 6 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 6 K CB 0.000 32.554 32.500 0.090 0.000 1.064 7 P HA 0.509 nan 4.420 nan 0.000 0.287 7 P C -0.832 176.518 177.300 0.082 0.000 1.270 7 P CA -0.679 62.473 63.100 0.087 0.000 0.844 7 P CB 0.692 32.422 31.700 0.051 0.000 1.068 8 I N 1.591 122.160 120.570 -0.002 0.000 2.465 8 I HA 0.375 4.543 4.170 -0.002 0.000 0.291 8 I C 0.051 176.126 176.117 -0.071 0.000 1.014 8 I CA -0.806 60.426 61.300 -0.112 0.000 1.093 8 I CB 1.531 39.318 38.000 -0.355 0.000 1.267 8 I HN 0.416 nan 8.210 nan 0.000 0.431 9 E N 5.704 125.878 120.200 -0.043 0.000 2.141 9 E HA 0.488 4.837 4.350 -0.002 0.000 0.259 9 E C -1.223 175.369 176.600 -0.014 0.000 0.883 9 E CA -0.508 55.887 56.400 -0.007 0.000 0.744 9 E CB 0.939 30.652 29.700 0.021 0.000 1.150 9 E HN 0.332 nan 8.360 nan 0.000 0.420 10 I N 5.404 125.968 120.570 -0.010 0.000 2.416 10 I HA 0.233 4.402 4.170 -0.002 0.000 0.288 10 I C -0.201 175.924 176.117 0.014 0.000 1.051 10 I CA 0.139 61.437 61.300 -0.003 0.000 1.375 10 I CB 0.776 38.773 38.000 -0.006 0.000 1.407 10 I HN 0.577 nan 8.210 nan 0.000 0.516 11 I N 5.552 126.118 120.570 -0.007 0.000 2.418 11 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 11 I C 0.586 176.705 176.117 0.004 0.000 1.008 11 I CA -0.629 60.641 61.300 -0.050 0.000 1.104 11 I CB 1.726 39.650 38.000 -0.126 0.000 1.264 11 I HN 0.657 nan 8.210 nan 0.000 0.438 12 G N 4.384 113.196 108.800 0.021 0.000 2.380 12 G HA2 0.494 4.452 3.960 -0.002 0.000 0.262 12 G HA3 0.494 4.452 3.960 -0.002 0.000 0.262 12 G C -0.036 174.920 174.900 0.093 0.000 1.243 12 G CA -0.232 44.898 45.100 0.050 0.000 0.865 12 G HN 0.773 nan 8.290 nan 0.000 0.513 13 A N 4.828 127.753 122.820 0.175 0.000 3.297 13 A HA 0.583 4.901 4.320 -0.002 0.000 0.304 13 A C -2.177 175.665 177.584 0.430 0.000 0.963 13 A CA -1.133 51.119 52.037 0.359 0.000 0.935 13 A CB 1.062 20.231 19.000 0.281 0.000 1.093 13 A HN 0.480 nan 8.150 nan 0.000 0.480 14 P HA 0.179 nan 4.420 nan 0.000 0.241 14 P C -0.907 176.718 177.300 0.542 0.000 1.760 14 P CA 0.423 63.740 63.100 0.361 0.000 1.081 14 P CB -0.490 31.339 31.700 0.214 0.000 1.975 15 F N 1.964 122.045 119.950 0.219 0.000 2.561 15 F HA 0.447 4.973 4.527 -0.002 0.000 0.321 15 F C 1.015 176.832 175.800 0.029 0.000 1.065 15 F CA -0.418 57.611 58.000 0.048 0.000 0.934 15 F CB 2.318 41.175 39.000 -0.237 0.000 1.215 15 F HN 0.098 nan 8.300 nan 0.000 0.471 16 S N 1.044 116.282 115.700 -0.769 0.000 2.700 16 S HA 0.130 4.598 4.470 -0.002 0.000 0.272 16 S C 0.961 175.229 174.600 -0.554 0.000 1.052 16 S CA -0.342 57.589 58.200 -0.448 0.000 1.317 16 S CB -0.036 63.027 63.200 -0.227 0.000 1.212 16 S HN 0.534 nan 8.310 nan 0.000 0.675 17 K N 2.291 122.039 120.400 -1.087 0.000 2.360 17 K HA 0.174 4.493 4.320 -0.002 0.000 0.201 17 K C 1.863 178.364 176.600 -0.165 0.000 1.046 17 K CA 1.164 57.132 56.287 -0.532 0.000 0.940 17 K CB -0.893 31.349 32.500 -0.429 0.000 0.748 17 K HN 0.569 nan 8.250 nan 0.000 0.465 18 G N 0.278 109.035 108.800 -0.072 0.000 2.535 18 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 18 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 18 G C 0.156 175.075 174.900 0.032 0.000 1.122 18 G CA 0.783 45.944 45.100 0.101 0.000 0.769 18 G HN 0.448 nan 8.290 nan 0.000 0.549 19 Q N -2.110 117.676 119.800 -0.023 0.000 2.648 19 Q HA 0.469 4.808 4.340 -0.002 0.000 0.300 19 Q C -2.593 173.387 176.000 -0.034 0.000 0.954 19 Q CA -1.454 54.339 55.803 -0.016 0.000 0.757 19 Q CB 1.327 30.061 28.738 -0.007 0.000 1.482 19 Q HN -0.074 nan 8.270 nan 0.000 0.437 20 P HA 0.073 nan 4.420 nan 0.000 0.245 20 P C -0.577 176.710 177.300 -0.022 0.000 1.206 20 P CA 0.287 63.375 63.100 -0.020 0.000 0.781 20 P CB 0.514 32.209 31.700 -0.008 0.000 0.994 21 R N 0.851 121.338 120.500 -0.022 0.000 2.198 21 R HA 0.448 4.787 4.340 -0.002 0.000 0.339 21 R C 0.675 176.960 176.300 -0.024 0.000 1.020 21 R CA -0.438 55.651 56.100 -0.018 0.000 0.864 21 R CB 0.912 31.206 30.300 -0.010 0.000 1.105 21 R HN 0.007 nan 8.270 nan 0.000 0.463 22 G N 0.884 109.670 108.800 -0.023 0.000 2.313 22 G HA2 0.339 4.298 3.960 -0.002 0.000 0.250 22 G HA3 0.339 4.298 3.960 -0.002 0.000 0.250 22 G C 0.729 175.620 174.900 -0.014 0.000 1.281 22 G CA 0.587 45.672 45.100 -0.025 0.000 0.917 22 G HN 0.763 nan 8.290 nan 0.000 0.501 23 G N 0.471 109.263 108.800 -0.013 0.000 3.967 23 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.210 23 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.210 23 G C 1.473 176.379 174.900 0.009 0.000 1.127 23 G CA 0.808 45.908 45.100 0.000 0.000 0.887 23 G HN 1.476 nan 8.290 nan 0.000 0.367 24 V N 1.620 121.538 119.914 0.007 0.000 2.636 24 V HA -0.165 3.954 4.120 -0.002 0.000 0.258 24 V C 2.652 178.775 176.094 0.048 0.000 1.092 24 V CA 2.756 65.071 62.300 0.025 0.000 1.110 24 V CB -0.833 31.006 31.823 0.026 0.000 0.685 24 V HN 0.701 nan 8.190 nan 0.000 0.481 25 E N 2.292 122.517 120.200 0.042 0.000 2.077 25 E HA -0.306 4.043 4.350 -0.002 0.000 0.193 25 E C 1.962 178.608 176.600 0.077 0.000 0.989 25 E CA 1.901 58.352 56.400 0.084 0.000 0.800 25 E CB -0.592 29.152 29.700 0.074 0.000 0.746 25 E HN 0.675 nan 8.360 nan 0.000 0.452 26 K N 0.847 121.277 120.400 0.049 0.000 2.442 26 K HA -0.039 4.280 4.320 -0.002 0.000 0.198 26 K C 2.037 178.662 176.600 0.041 0.000 1.044 26 K CA 0.656 56.967 56.287 0.040 0.000 0.948 26 K CB -0.416 32.100 32.500 0.027 0.000 0.762 26 K HN 0.343 nan 8.250 nan 0.000 0.472 27 G N 2.795 111.624 108.800 0.048 0.000 2.679 27 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 27 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 27 G C -1.020 173.905 174.900 0.042 0.000 1.267 27 G CA 0.814 45.940 45.100 0.044 0.000 0.799 27 G HN 0.210 nan 8.290 nan 0.000 0.606 28 P HA -0.139 nan 4.420 nan 0.000 0.217 28 P C 2.124 179.444 177.300 0.034 0.000 1.151 28 P CA 2.220 65.347 63.100 0.047 0.000 0.849 28 P CB -0.190 31.548 31.700 0.063 0.000 0.787 29 A N -0.446 122.394 122.820 0.034 0.000 1.930 29 A HA -0.076 4.242 4.320 -0.002 0.000 0.217 29 A C 2.292 179.887 177.584 0.019 0.000 1.175 29 A CA 1.959 54.011 52.037 0.024 0.000 0.627 29 A CB -1.495 17.520 19.000 0.024 0.000 0.815 29 A HN 0.207 nan 8.150 nan 0.000 0.443 30 A N -0.345 122.487 122.820 0.020 0.000 1.898 30 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 30 A C 2.164 179.756 177.584 0.013 0.000 1.181 30 A CA 1.340 53.387 52.037 0.016 0.000 0.620 30 A CB -0.532 18.478 19.000 0.017 0.000 0.819 30 A HN 0.449 nan 8.150 nan 0.000 0.442 31 L N -1.069 120.163 121.223 0.015 0.000 2.056 31 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 31 L C 2.920 179.795 176.870 0.008 0.000 1.078 31 L CA 1.261 56.107 54.840 0.011 0.000 0.749 31 L CB -0.457 41.609 42.059 0.011 0.000 0.901 31 L HN 0.352 nan 8.230 nan 0.000 0.433 32 R N 0.050 120.556 120.500 0.011 0.000 2.073 32 R HA -0.204 4.134 4.340 -0.002 0.000 0.234 32 R C 2.322 178.625 176.300 0.005 0.000 1.134 32 R CA 1.342 57.447 56.100 0.007 0.000 0.952 32 R CB -0.300 30.005 30.300 0.010 0.000 0.850 32 R HN 0.069 nan 8.270 nan 0.000 0.433 33 K N 1.123 121.527 120.400 0.007 0.000 2.074 33 K HA -0.136 4.182 4.320 -0.002 0.000 0.209 33 K C 1.703 178.305 176.600 0.004 0.000 1.048 33 K CA 1.799 58.089 56.287 0.005 0.000 0.926 33 K CB -0.425 32.079 32.500 0.006 0.000 0.713 33 K HN 0.199 nan 8.250 nan 0.000 0.444 34 A N -0.703 122.120 122.820 0.004 0.000 2.225 34 A HA 0.146 4.465 4.320 -0.002 0.000 0.215 34 A C 1.292 178.877 177.584 0.002 0.000 1.164 34 A CA 1.192 53.230 52.037 0.003 0.000 0.710 34 A CB -0.792 18.209 19.000 0.003 0.000 0.780 34 A HN 0.605 nan 8.150 nan 0.000 0.473 35 G N -1.896 106.905 108.800 0.001 0.000 2.140 35 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.211 35 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.211 35 G C 0.551 175.450 174.900 -0.002 0.000 1.013 35 G CA 0.402 45.502 45.100 -0.000 0.000 0.705 35 G HN 0.703 nan 8.290 nan 0.000 0.508 36 L N 0.397 121.619 121.223 -0.002 0.000 1.994 36 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 36 L C 2.833 179.694 176.870 -0.014 0.000 1.071 36 L CA 2.845 57.682 54.840 -0.005 0.000 0.745 36 L CB -0.825 41.233 42.059 -0.002 0.000 0.892 36 L HN 0.320 nan 8.230 nan 0.000 0.431 37 V N -0.334 119.571 119.914 -0.016 0.000 2.343 37 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 37 V C 2.549 178.628 176.094 -0.025 0.000 1.051 37 V CA 1.746 64.030 62.300 -0.026 0.000 1.036 37 V CB -0.664 31.148 31.823 -0.018 0.000 0.654 37 V HN 0.417 nan 8.190 nan 0.000 0.451 38 E N 0.356 120.547 120.200 -0.015 0.000 2.047 38 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 38 E C 2.198 178.793 176.600 -0.010 0.000 0.987 38 E CA 1.076 57.470 56.400 -0.011 0.000 0.799 38 E CB -0.344 29.353 29.700 -0.005 0.000 0.752 38 E HN 0.523 nan 8.360 nan 0.000 0.449 39 K N 0.337 120.732 120.400 -0.008 0.000 2.063 39 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 39 K C 2.174 178.770 176.600 -0.008 0.000 1.048 39 K CA 1.048 57.333 56.287 -0.004 0.000 0.928 39 K CB -0.304 32.196 32.500 -0.000 0.000 0.713 39 K HN 0.077 nan 8.250 nan 0.000 0.442 40 L N 1.228 122.436 121.223 -0.026 0.000 1.970 40 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 40 L C 2.357 179.206 176.870 -0.035 0.000 1.071 40 L CA 1.581 56.388 54.840 -0.054 0.000 0.751 40 L CB -0.422 41.561 42.059 -0.126 0.000 0.889 40 L HN 0.171 nan 8.230 nan 0.000 0.432 41 K N 0.081 120.462 120.400 -0.031 0.000 2.097 41 K HA -0.294 4.025 4.320 -0.002 0.000 0.214 41 K C 1.774 178.380 176.600 0.011 0.000 1.052 41 K CA 2.176 58.457 56.287 -0.011 0.000 0.932 41 K CB -0.291 32.203 32.500 -0.010 0.000 0.716 41 K HN 0.372 nan 8.250 nan 0.000 0.455 42 E N 0.466 120.672 120.200 0.011 0.000 2.448 42 E HA -0.117 4.232 4.350 -0.002 0.000 0.203 42 E C 0.757 177.378 176.600 0.035 0.000 1.046 42 E CA 0.976 57.389 56.400 0.021 0.000 0.871 42 E CB -0.261 29.449 29.700 0.017 0.000 0.790 42 E HN 0.481 nan 8.360 nan 0.000 0.545 43 T N -1.447 113.138 114.554 0.052 0.000 2.810 43 T HA 0.061 4.410 4.350 -0.002 0.000 0.277 43 T C 1.000 175.778 174.700 0.130 0.000 0.973 43 T CA -0.626 61.535 62.100 0.103 0.000 0.949 43 T CB 1.141 70.097 68.868 0.147 0.000 1.075 43 T HN 0.162 nan 8.240 nan 0.000 0.537 44 E N -0.753 119.559 120.200 0.188 0.000 2.485 44 E HA 0.044 4.393 4.350 -0.002 0.000 0.194 44 E C -0.856 175.725 176.600 -0.032 0.000 1.098 44 E CA -0.165 56.275 56.400 0.067 0.000 0.878 44 E CB -0.325 29.383 29.700 0.013 0.000 0.939 44 E HN 0.628 nan 8.360 nan 0.000 0.503 45 Y N 0.564 120.862 120.300 -0.004 0.000 2.528 45 Y HA 0.327 4.875 4.550 -0.003 0.000 0.335 45 Y C 0.481 176.345 175.900 -0.061 0.000 1.093 45 Y CA -1.470 56.609 58.100 -0.034 0.000 1.134 45 Y CB 1.115 39.523 38.460 -0.087 0.000 1.253 45 Y HN -0.083 nan 8.280 nan 0.000 0.478 46 N N 0.831 119.582 118.700 0.086 0.000 2.499 46 N HA 0.424 5.163 4.740 -0.002 0.000 0.281 46 N C -1.513 174.002 175.510 0.009 0.000 1.098 46 N CA -0.027 53.040 53.050 0.029 0.000 0.979 46 N CB 1.433 39.928 38.487 0.012 0.000 1.121 46 N HN 0.276 nan 8.380 nan 0.000 0.466 47 V N 2.989 122.892 119.914 -0.018 0.000 2.540 47 V HA 0.477 4.596 4.120 -0.002 0.000 0.302 47 V C 0.100 176.176 176.094 -0.030 0.000 1.035 47 V CA -0.801 61.469 62.300 -0.050 0.000 0.873 47 V CB 2.076 33.852 31.823 -0.079 0.000 0.992 47 V HN 0.570 nan 8.190 nan 0.000 0.428 48 R N 2.224 122.709 120.500 -0.025 0.000 2.513 48 R HA 0.402 4.741 4.340 -0.002 0.000 0.301 48 R C -1.573 174.731 176.300 0.007 0.000 0.968 48 R CA -0.594 55.502 56.100 -0.006 0.000 0.872 48 R CB 1.711 32.015 30.300 0.007 0.000 1.177 48 R HN 0.782 nan 8.270 nan 0.000 0.444 49 D N 2.490 122.895 120.400 0.010 0.000 2.428 49 D HA 0.023 4.661 4.640 -0.002 0.000 0.221 49 D C 0.618 176.954 176.300 0.061 0.000 1.123 49 D CA -0.060 53.957 54.000 0.028 0.000 0.869 49 D CB 0.708 41.514 40.800 0.009 0.000 1.032 49 D HN 0.602 nan 8.370 nan 0.000 0.506 50 H N 3.890 122.947 119.070 -0.021 0.000 2.563 50 H HA 0.092 4.646 4.556 -0.002 0.000 0.272 50 H C 0.850 176.163 175.328 -0.026 0.000 1.005 50 H CA 1.330 57.366 56.048 -0.021 0.000 1.171 50 H CB 0.002 29.754 29.762 -0.015 0.000 1.351 50 H HN 0.660 nan 8.280 nan 0.000 0.602 51 G N 0.757 109.645 108.800 0.147 0.000 2.725 51 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 51 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 51 G C -1.278 173.686 174.900 0.107 0.000 1.357 51 G CA -0.108 45.046 45.100 0.091 0.000 0.866 51 G HN 0.421 nan 8.290 nan 0.000 0.548 52 D N 0.276 120.700 120.400 0.040 0.000 2.168 52 D HA 0.582 5.220 4.640 -0.002 0.000 0.246 52 D C 1.026 177.278 176.300 -0.080 0.000 1.050 52 D CA -0.337 53.658 54.000 -0.008 0.000 0.857 52 D CB 1.346 42.136 40.800 -0.017 0.000 1.169 52 D HN 0.528 nan 8.370 nan 0.000 0.453 53 L N 0.805 121.911 121.223 -0.195 0.000 2.464 53 L HA 0.420 4.759 4.340 -0.002 0.000 0.264 53 L C 0.609 177.110 176.870 -0.615 0.000 1.199 53 L CA -0.563 54.048 54.840 -0.381 0.000 0.818 53 L CB 0.471 42.222 42.059 -0.513 0.000 1.102 53 L HN 0.339 nan 8.230 nan 0.000 0.473 54 A N 2.274 124.787 122.820 -0.512 0.000 2.267 54 A HA 0.624 4.943 4.320 -0.002 0.000 0.315 54 A C -0.947 176.410 177.584 -0.380 0.000 1.297 54 A CA -0.433 51.377 52.037 -0.377 0.000 0.865 54 A CB 0.010 18.913 19.000 -0.160 0.000 1.165 54 A HN 0.405 nan 8.150 nan 0.000 0.513 55 F N 2.750 122.736 119.950 0.060 0.000 2.421 55 F HA 0.364 4.890 4.527 -0.002 0.000 0.358 55 F C 0.818 176.658 175.800 0.067 0.000 1.115 55 F CA -0.840 57.197 58.000 0.062 0.000 1.160 55 F CB 1.213 40.302 39.000 0.149 0.000 1.123 55 F HN 0.433 nan 8.300 nan 0.000 0.508 56 V N 0.505 120.540 119.914 0.202 0.000 2.479 56 V HA 0.164 4.282 4.120 -0.002 0.000 0.281 56 V C 0.201 176.380 176.094 0.142 0.000 1.031 56 V CA -0.645 61.729 62.300 0.125 0.000 1.038 56 V CB 0.644 32.508 31.823 0.068 0.000 0.981 56 V HN 0.609 nan 8.190 nan 0.000 0.478 57 D N 4.202 124.676 120.400 0.124 0.000 2.352 57 D HA 0.217 4.855 4.640 -0.002 0.000 0.245 57 D C -0.049 176.300 176.300 0.082 0.000 1.224 57 D CA -0.000 54.069 54.000 0.116 0.000 0.879 57 D CB 1.642 42.501 40.800 0.099 0.000 1.057 57 D HN 0.569 nan 8.370 nan 0.000 0.491 58 V N 7.201 127.163 119.914 0.080 0.000 2.450 58 V HA 0.068 4.187 4.120 -0.002 0.000 0.281 58 V C -1.537 174.592 176.094 0.058 0.000 1.019 58 V CA -0.948 61.388 62.300 0.060 0.000 1.062 58 V CB 0.445 32.302 31.823 0.056 0.000 0.979 58 V HN 0.443 nan 8.190 nan 0.000 0.477 59 P HA 0.157 nan 4.420 nan 0.000 0.276 59 P C 0.092 177.420 177.300 0.045 0.000 1.230 59 P CA -0.191 62.935 63.100 0.044 0.000 0.776 59 P CB 0.451 32.173 31.700 0.037 0.000 0.888 60 N N 1.351 120.078 118.700 0.045 0.000 2.746 60 N HA -0.185 4.554 4.740 -0.002 0.000 0.250 60 N C -0.572 174.973 175.510 0.058 0.000 1.055 60 N CA 0.528 53.606 53.050 0.047 0.000 0.699 60 N CB -1.812 36.700 38.487 0.042 0.000 0.919 60 N HN 0.414 nan 8.380 nan 0.000 0.548 61 D N 0.291 120.730 120.400 0.065 0.000 2.688 61 D HA 0.160 4.798 4.640 -0.002 0.000 0.228 61 D C -0.476 175.878 176.300 0.091 0.000 1.116 61 D CA 0.047 54.095 54.000 0.081 0.000 1.023 61 D CB -0.418 40.432 40.800 0.084 0.000 1.100 61 D HN 0.343 nan 8.370 nan 0.000 0.487 62 S N 2.390 118.144 115.700 0.091 0.000 2.563 62 S HA 0.136 4.605 4.470 -0.002 0.000 0.284 62 S C -2.162 172.515 174.600 0.128 0.000 1.331 62 S CA -0.900 57.356 58.200 0.094 0.000 1.047 62 S CB 0.564 63.815 63.200 0.086 0.000 0.859 62 S HN 0.376 nan 8.310 nan 0.000 0.514 63 P HA 0.100 nan 4.420 nan 0.000 0.267 63 P C -0.664 176.751 177.300 0.191 0.000 1.205 63 P CA -0.194 62.992 63.100 0.144 0.000 0.765 63 P CB 0.165 31.919 31.700 0.090 0.000 0.828 64 F N 4.968 124.973 119.950 0.091 0.000 2.462 64 F HA 0.134 4.660 4.527 -0.002 0.000 0.354 64 F C 1.266 177.113 175.800 0.077 0.000 1.192 64 F CA 0.397 58.454 58.000 0.095 0.000 1.173 64 F CB -0.712 38.368 39.000 0.133 0.000 1.402 64 F HN 0.516 nan 8.300 nan 0.000 0.595 65 Q N 2.017 121.679 119.800 -0.229 0.000 1.885 65 Q HA -0.377 3.962 4.340 -0.002 0.000 0.356 65 Q C 1.241 177.205 176.000 -0.060 0.000 0.719 65 Q CA 2.290 57.959 55.803 -0.222 0.000 0.957 65 Q CB -1.436 27.071 28.738 -0.385 0.000 2.506 65 Q HN 0.660 nan 8.270 nan 0.000 0.741 66 I N 0.477 121.031 120.570 -0.027 0.000 2.364 66 I HA -0.024 4.145 4.170 -0.002 0.000 0.241 66 I C 0.662 176.827 176.117 0.081 0.000 1.082 66 I CA 0.410 61.725 61.300 0.024 0.000 1.401 66 I CB 0.354 38.362 38.000 0.014 0.000 1.126 66 I HN 0.195 nan 8.210 nan 0.000 0.429 67 V N 3.611 123.610 119.914 0.142 0.000 2.742 67 V HA -0.207 3.912 4.120 -0.002 0.000 0.302 67 V C 0.222 176.422 176.094 0.177 0.000 1.133 67 V CA 0.968 63.378 62.300 0.184 0.000 1.284 67 V CB -0.835 31.169 31.823 0.302 0.000 0.850 67 V HN 0.282 nan 8.190 nan 0.000 0.494 68 K N 4.412 124.892 120.400 0.133 0.000 2.110 68 K HA 0.375 4.694 4.320 -0.002 0.000 0.263 68 K C 0.619 177.303 176.600 0.140 0.000 0.975 68 K CA -0.809 55.549 56.287 0.118 0.000 0.895 68 K CB 0.594 33.139 32.500 0.074 0.000 1.060 68 K HN 0.695 nan 8.250 nan 0.000 0.448 69 N N 1.489 120.267 118.700 0.130 0.000 2.707 69 N HA -0.145 4.594 4.740 -0.002 0.000 0.253 69 N C -1.870 173.752 175.510 0.187 0.000 0.998 69 N CA 0.329 53.460 53.050 0.136 0.000 0.751 69 N CB -0.869 37.682 38.487 0.105 0.000 0.920 69 N HN 0.559 nan 8.380 nan 0.000 0.539 70 P HA -0.210 nan 4.420 nan 0.000 0.214 70 P C 1.360 178.755 177.300 0.159 0.000 1.163 70 P CA 1.431 64.714 63.100 0.305 0.000 0.889 70 P CB 0.083 31.967 31.700 0.306 0.000 0.790 71 R N -0.117 120.440 120.500 0.095 0.000 2.073 71 R HA -0.060 4.279 4.340 -0.002 0.000 0.234 71 R C 2.786 179.084 176.300 -0.005 0.000 1.134 71 R CA 1.672 57.781 56.100 0.015 0.000 0.952 71 R CB -1.116 29.212 30.300 0.047 0.000 0.850 71 R HN 0.187 nan 8.270 nan 0.000 0.433 72 S N 0.478 116.224 115.700 0.076 0.000 2.359 72 S HA -0.146 4.323 4.470 -0.002 0.000 0.223 72 S C 2.141 176.805 174.600 0.105 0.000 1.039 72 S CA 1.585 59.866 58.200 0.134 0.000 1.042 72 S CB -0.246 63.080 63.200 0.209 0.000 0.915 72 S HN 0.094 nan 8.310 nan 0.000 0.439 73 V N 1.403 121.409 119.914 0.153 0.000 2.295 73 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 73 V C 2.619 178.537 176.094 -0.293 0.000 1.049 73 V CA 1.913 64.234 62.300 0.034 0.000 1.024 73 V CB -1.541 30.470 31.823 0.314 0.000 0.648 73 V HN 0.594 nan 8.190 nan 0.000 0.447 74 G N -0.052 108.386 108.800 -0.604 0.000 2.446 74 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.217 74 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.217 74 G C 1.601 176.380 174.900 -0.201 0.000 1.168 74 G CA 1.387 45.959 45.100 -0.880 0.000 0.771 74 G HN 0.456 nan 8.290 nan 0.000 0.551 75 K N 1.191 121.466 120.400 -0.209 0.000 2.026 75 K HA 0.128 4.447 4.320 -0.002 0.000 0.208 75 K C 2.747 179.205 176.600 -0.237 0.000 1.048 75 K CA 1.649 57.822 56.287 -0.189 0.000 0.929 75 K CB -0.906 31.536 32.500 -0.096 0.000 0.713 75 K HN 0.183 nan 8.250 nan 0.000 0.439 76 A N 1.283 123.910 122.820 -0.322 0.000 1.873 76 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 76 A C 2.084 179.421 177.584 -0.411 0.000 1.193 76 A CA 2.096 53.817 52.037 -0.526 0.000 0.629 76 A CB -0.903 17.172 19.000 -1.541 0.000 0.826 76 A HN 0.464 nan 8.150 nan 0.000 0.447 77 N N -0.539 117.952 118.700 -0.347 0.000 2.069 77 N HA -0.197 4.541 4.740 -0.002 0.000 0.191 77 N C 1.807 177.140 175.510 -0.296 0.000 1.031 77 N CA 1.627 54.630 53.050 -0.078 0.000 0.852 77 N CB -0.417 38.280 38.487 0.350 0.000 1.018 77 N HN 0.765 nan 8.380 nan 0.000 0.423 78 E N 1.126 120.880 120.200 -0.744 0.000 2.086 78 E HA -0.292 4.057 4.350 -0.002 0.000 0.200 78 E C 1.991 178.191 176.600 -0.666 0.000 1.012 78 E CA 1.616 57.153 56.400 -1.438 0.000 0.812 78 E CB -0.101 28.822 29.700 -1.295 0.000 0.743 78 E HN 0.382 nan 8.360 nan 0.000 0.453 79 Q N -0.108 119.478 119.800 -0.356 0.000 2.061 79 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 79 Q C 2.341 178.281 176.000 -0.101 0.000 0.984 79 Q CA 1.621 57.328 55.803 -0.160 0.000 0.846 79 Q CB -0.195 28.533 28.738 -0.016 0.000 0.902 79 Q HN 0.384 nan 8.270 nan 0.000 0.421 80 L N 0.748 121.939 121.223 -0.053 0.000 1.989 80 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 80 L C 2.293 179.148 176.870 -0.024 0.000 1.071 80 L CA 2.374 57.214 54.840 0.001 0.000 0.749 80 L CB -1.072 41.016 42.059 0.048 0.000 0.890 80 L HN 0.288 nan 8.230 nan 0.000 0.431 81 A N -0.757 122.031 122.820 -0.052 0.000 2.024 81 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 81 A C 2.407 179.977 177.584 -0.023 0.000 1.164 81 A CA 1.856 53.898 52.037 0.008 0.000 0.643 81 A CB -1.060 17.966 19.000 0.043 0.000 0.806 81 A HN 0.610 nan 8.150 nan 0.000 0.451 82 A N -0.616 122.150 122.820 -0.090 0.000 1.872 82 A HA 0.060 4.379 4.320 -0.002 0.000 0.214 82 A C 2.213 179.781 177.584 -0.027 0.000 1.187 82 A CA 1.685 53.684 52.037 -0.064 0.000 0.614 82 A CB -0.827 18.116 19.000 -0.096 0.000 0.826 82 A HN 0.395 nan 8.150 nan 0.000 0.442 83 V N -0.394 119.498 119.914 -0.037 0.000 2.307 83 V HA -0.195 3.923 4.120 -0.002 0.000 0.245 83 V C 2.553 178.625 176.094 -0.036 0.000 1.045 83 V CA 1.813 64.086 62.300 -0.043 0.000 1.024 83 V CB -0.930 30.812 31.823 -0.135 0.000 0.651 83 V HN 0.335 nan 8.190 nan 0.000 0.449 84 V N 0.609 120.510 119.914 -0.021 0.000 2.255 84 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 84 V C 2.813 178.929 176.094 0.037 0.000 1.051 84 V CA 2.219 64.526 62.300 0.012 0.000 1.018 84 V CB -1.297 30.561 31.823 0.057 0.000 0.641 84 V HN 0.555 nan 8.190 nan 0.000 0.445 85 A N -0.277 122.573 122.820 0.050 0.000 1.903 85 A HA -0.336 3.983 4.320 -0.002 0.000 0.219 85 A C 2.179 179.788 177.584 0.041 0.000 1.191 85 A CA 2.443 54.516 52.037 0.059 0.000 0.638 85 A CB -0.624 18.406 19.000 0.051 0.000 0.823 85 A HN 0.581 nan 8.150 nan 0.000 0.451 86 E N -0.393 119.824 120.200 0.029 0.000 2.051 86 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 86 E C 2.288 178.911 176.600 0.038 0.000 0.991 86 E CA 2.355 58.773 56.400 0.030 0.000 0.799 86 E CB -0.449 29.272 29.700 0.034 0.000 0.748 86 E HN 0.745 nan 8.360 nan 0.000 0.449 87 T N -1.802 112.776 114.554 0.040 0.000 2.812 87 T HA -0.104 4.245 4.350 -0.002 0.000 0.264 87 T C 1.840 176.570 174.700 0.050 0.000 1.042 87 T CA 0.803 62.931 62.100 0.046 0.000 1.140 87 T CB -0.231 68.660 68.868 0.039 0.000 0.870 87 T HN -0.010 nan 8.240 nan 0.000 0.445 88 Q N 1.327 121.158 119.800 0.052 0.000 2.112 88 Q HA -0.111 4.228 4.340 -0.002 0.000 0.206 88 Q C 2.319 178.363 176.000 0.073 0.000 0.987 88 Q CA 1.658 57.514 55.803 0.089 0.000 0.858 88 Q CB -0.451 28.360 28.738 0.122 0.000 0.905 88 Q HN 0.684 nan 8.270 nan 0.000 0.420 89 K N 0.776 121.198 120.400 0.037 0.000 2.032 89 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 89 K C 1.056 177.672 176.600 0.025 0.000 1.048 89 K CA 1.682 57.976 56.287 0.012 0.000 0.927 89 K CB -0.105 32.403 32.500 0.012 0.000 0.712 89 K HN 0.236 nan 8.250 nan 0.000 0.441 90 N N -0.217 118.505 118.700 0.037 0.000 2.567 90 N HA 0.028 4.767 4.740 -0.002 0.000 0.195 90 N C 0.398 175.939 175.510 0.053 0.000 1.242 90 N CA 0.531 53.604 53.050 0.039 0.000 0.884 90 N CB 0.344 38.853 38.487 0.038 0.000 1.007 90 N HN 0.443 nan 8.380 nan 0.000 0.450 91 G N 1.121 109.966 108.800 0.074 0.000 2.249 91 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.273 91 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.273 91 G C 0.192 175.153 174.900 0.102 0.000 1.036 91 G CA 0.845 46.008 45.100 0.106 0.000 0.824 91 G HN 0.472 nan 8.290 nan 0.000 0.504 92 T N -1.963 112.645 114.554 0.090 0.000 2.895 92 T HA 0.722 5.070 4.350 -0.002 0.000 0.283 92 T C 0.403 175.152 174.700 0.081 0.000 1.014 92 T CA -1.062 61.086 62.100 0.081 0.000 1.037 92 T CB 2.024 70.926 68.868 0.056 0.000 1.006 92 T HN 0.438 nan 8.240 nan 0.000 0.468 93 I N 3.721 124.348 120.570 0.095 0.000 2.379 93 I HA 0.200 4.369 4.170 -0.002 0.000 0.290 93 I C 1.056 177.208 176.117 0.057 0.000 1.063 93 I CA -0.417 60.940 61.300 0.095 0.000 1.351 93 I CB 0.885 39.003 38.000 0.196 0.000 1.410 93 I HN 0.856 nan 8.210 nan 0.000 0.505 94 S N 6.058 121.767 115.700 0.016 0.000 2.584 94 S HA 0.578 5.047 4.470 -0.002 0.000 0.273 94 S C -0.353 174.276 174.600 0.048 0.000 1.311 94 S CA -0.733 57.473 58.200 0.010 0.000 1.034 94 S CB 1.792 64.979 63.200 -0.021 0.000 0.939 94 S HN 0.346 nan 8.310 nan 0.000 0.513 95 V N 2.684 122.624 119.914 0.043 0.000 2.445 95 V HA 0.253 4.371 4.120 -0.002 0.000 0.283 95 V C -0.610 175.510 176.094 0.043 0.000 1.014 95 V CA -0.804 61.536 62.300 0.067 0.000 0.852 95 V CB 1.432 33.311 31.823 0.094 0.000 1.021 95 V HN 0.838 nan 8.190 nan 0.000 0.435 96 V N 6.201 126.145 119.914 0.050 0.000 2.372 96 V HA 0.297 4.415 4.120 -0.002 0.000 0.261 96 V C 0.312 176.444 176.094 0.063 0.000 1.055 96 V CA -0.261 62.077 62.300 0.063 0.000 0.930 96 V CB 0.815 32.697 31.823 0.098 0.000 1.031 96 V HN 0.628 nan 8.190 nan 0.000 0.479 97 L N 5.187 126.446 121.223 0.059 0.000 2.369 97 L HA 0.472 4.810 4.340 -0.002 0.000 0.279 97 L C 1.119 178.043 176.870 0.091 0.000 1.108 97 L CA 0.126 55.002 54.840 0.059 0.000 0.852 97 L CB 0.278 42.367 42.059 0.050 0.000 1.169 97 L HN 0.694 nan 8.230 nan 0.000 0.452 98 G N 2.026 110.878 108.800 0.087 0.000 2.507 98 G HA2 0.441 4.400 3.960 -0.002 0.000 0.271 98 G HA3 0.441 4.400 3.960 -0.002 0.000 0.271 98 G C 0.712 175.685 174.900 0.122 0.000 1.189 98 G CA 0.061 45.232 45.100 0.119 0.000 0.859 98 G HN 0.776 nan 8.290 nan 0.000 0.542 99 G N 0.804 109.702 108.800 0.163 0.000 1.851 99 G HA2 0.025 3.984 3.960 -0.002 0.000 0.924 99 G HA3 0.025 3.984 3.960 -0.002 0.000 0.924 99 G C 0.408 175.379 174.900 0.118 0.000 1.218 99 G CA 0.938 46.125 45.100 0.145 0.000 1.202 99 G HN 0.999 nan 8.290 nan 0.000 0.584 100 D N -3.278 117.204 120.400 0.137 0.000 2.354 100 D HA 0.172 4.811 4.640 -0.002 0.000 0.247 100 D C 1.152 177.579 176.300 0.213 0.000 1.138 100 D CA -0.224 53.856 54.000 0.135 0.000 0.958 100 D CB 0.526 41.395 40.800 0.115 0.000 1.144 100 D HN 0.522 nan 8.370 nan 0.000 0.458 101 H N -0.369 118.770 119.070 0.115 0.000 2.422 101 H HA -0.207 4.348 4.556 -0.002 0.000 0.298 101 H C 1.999 177.431 175.328 0.173 0.000 1.098 101 H CA 1.263 57.397 56.048 0.142 0.000 1.315 101 H CB 0.223 30.096 29.762 0.186 0.000 1.382 101 H HN 0.557 nan 8.280 nan 0.000 0.523 102 S N 0.502 116.367 115.700 0.275 0.000 2.421 102 S HA -0.278 4.191 4.470 -0.002 0.000 0.239 102 S C 1.880 176.575 174.600 0.159 0.000 1.054 102 S CA 1.724 60.030 58.200 0.177 0.000 1.035 102 S CB -0.426 62.890 63.200 0.193 0.000 0.840 102 S HN 0.444 nan 8.310 nan 0.000 0.475 103 M N 1.032 120.741 119.600 0.181 0.000 2.686 103 M HA 0.202 4.681 4.480 -0.002 0.000 0.246 103 M C 2.398 178.804 176.300 0.177 0.000 1.096 103 M CA 0.819 56.187 55.300 0.114 0.000 1.076 103 M CB -1.029 31.611 32.600 0.066 0.000 1.504 103 M HN 0.581 nan 8.290 nan 0.000 0.524 104 A N 1.425 124.385 122.820 0.234 0.000 1.969 104 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 104 A C 2.086 179.809 177.584 0.232 0.000 1.169 104 A CA 1.002 53.198 52.037 0.265 0.000 0.635 104 A CB -0.559 18.607 19.000 0.277 0.000 0.810 104 A HN 0.445 nan 8.150 nan 0.000 0.445 105 I N -0.211 120.473 120.570 0.190 0.000 2.053 105 I HA -0.309 3.860 4.170 -0.002 0.000 0.236 105 I C 2.686 178.944 176.117 0.236 0.000 1.038 105 I CA 1.678 63.082 61.300 0.173 0.000 1.304 105 I CB -0.955 37.129 38.000 0.139 0.000 1.023 105 I HN 0.390 nan 8.210 nan 0.000 0.395 106 G N -0.819 108.170 108.800 0.314 0.000 2.471 106 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 106 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 106 G C 1.724 176.759 174.900 0.226 0.000 1.125 106 G CA 0.928 46.251 45.100 0.373 0.000 0.775 106 G HN 0.416 nan 8.290 nan 0.000 0.548 107 S N -0.295 115.521 115.700 0.192 0.000 2.453 107 S HA 0.085 4.554 4.470 -0.002 0.000 0.231 107 S C 2.209 176.902 174.600 0.155 0.000 1.005 107 S CA 0.473 58.787 58.200 0.190 0.000 0.949 107 S CB -0.155 63.190 63.200 0.240 0.000 0.774 107 S HN 0.386 nan 8.310 nan 0.000 0.510 108 I N 0.136 120.738 120.570 0.053 0.000 2.628 108 I HA 0.002 4.170 4.170 -0.002 0.000 0.255 108 I C 2.540 178.693 176.117 0.060 0.000 1.119 108 I CA 0.341 61.562 61.300 -0.132 0.000 1.448 108 I CB -0.539 37.352 38.000 -0.181 0.000 1.133 108 I HN 0.208 nan 8.210 nan 0.000 0.438 109 S N 1.314 117.097 115.700 0.139 0.000 2.377 109 S HA -0.221 4.248 4.470 -0.002 0.000 0.224 109 S C 2.155 176.867 174.600 0.187 0.000 1.042 109 S CA 1.980 60.296 58.200 0.193 0.000 1.086 109 S CB -0.974 62.438 63.200 0.353 0.000 0.995 109 S HN 0.630 nan 8.310 nan 0.000 0.428 110 G N 0.330 109.245 108.800 0.191 0.000 2.476 110 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.218 110 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.218 110 G C 1.155 176.175 174.900 0.200 0.000 1.164 110 G CA 1.469 46.663 45.100 0.158 0.000 0.768 110 G HN 0.709 nan 8.290 nan 0.000 0.560 111 H N 0.640 119.769 119.070 0.098 0.000 2.290 111 H HA -0.068 4.487 4.556 -0.002 0.000 0.298 111 H C 2.881 178.287 175.328 0.130 0.000 1.087 111 H CA 1.069 57.198 56.048 0.134 0.000 1.291 111 H CB 0.022 29.861 29.762 0.127 0.000 1.369 111 H HN 0.361 nan 8.280 nan 0.000 0.492 112 A N 1.120 124.015 122.820 0.124 0.000 1.978 112 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 112 A C 2.390 180.017 177.584 0.071 0.000 1.170 112 A CA 1.438 53.497 52.037 0.036 0.000 0.636 112 A CB -0.479 18.534 19.000 0.021 0.000 0.810 112 A HN 0.474 nan 8.150 nan 0.000 0.448 113 R N -0.820 119.739 120.500 0.098 0.000 2.083 113 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 113 R C 1.926 178.246 176.300 0.034 0.000 1.137 113 R CA 1.761 57.904 56.100 0.071 0.000 0.951 113 R CB -0.478 29.873 30.300 0.085 0.000 0.851 113 R HN 0.435 nan 8.270 nan 0.000 0.434 114 V N -0.788 119.146 119.914 0.034 0.000 2.725 114 V HA -0.084 4.035 4.120 -0.002 0.000 0.247 114 V C 0.173 176.101 176.094 -0.277 0.000 1.058 114 V CA 1.158 63.392 62.300 -0.111 0.000 1.080 114 V CB -0.319 31.427 31.823 -0.129 0.000 0.713 114 V HN 0.310 nan 8.190 nan 0.000 0.465 115 H N 0.774 119.906 119.070 0.103 0.000 2.645 115 H HA 0.268 4.823 4.556 -0.002 0.000 0.257 115 H C -1.845 173.464 175.328 -0.032 0.000 1.269 115 H CA -1.566 54.504 56.048 0.038 0.000 1.409 115 H CB 1.283 31.072 29.762 0.045 0.000 1.434 115 H HN 0.115 nan 8.280 nan 0.000 0.505 116 P HA -0.123 nan 4.420 nan 0.000 0.226 116 P C 0.187 177.499 177.300 0.021 0.000 1.153 116 P CA 0.930 64.049 63.100 0.031 0.000 0.777 116 P CB 0.501 32.215 31.700 0.024 0.000 0.794 117 D N 0.022 120.444 120.400 0.036 0.000 2.587 117 D HA 0.117 4.756 4.640 -0.002 0.000 0.233 117 D C 0.603 176.904 176.300 0.002 0.000 1.213 117 D CA -0.601 53.410 54.000 0.018 0.000 0.827 117 D CB -0.773 40.042 40.800 0.026 0.000 1.006 117 D HN 0.098 nan 8.370 nan 0.000 0.490 118 L N -0.013 121.191 121.223 -0.032 0.000 2.436 118 L HA 0.484 4.823 4.340 -0.002 0.000 0.265 118 L C 0.463 177.322 176.870 -0.019 0.000 1.168 118 L CA -1.712 53.085 54.840 -0.071 0.000 0.815 118 L CB 0.239 42.149 42.059 -0.249 0.000 1.109 118 L HN 0.176 nan 8.230 nan 0.000 0.462 119 C N 0.211 119.525 119.300 0.023 0.000 2.401 119 C HA 0.961 5.420 4.460 -0.002 0.000 0.356 119 C C 0.047 175.105 174.990 0.113 0.000 1.192 119 C CA -0.923 58.135 59.018 0.066 0.000 2.028 119 C CB 1.155 28.946 27.740 0.085 0.000 2.344 119 C HN 0.750 nan 8.230 nan 0.000 0.525 120 V N 2.073 122.067 119.914 0.134 0.000 2.577 120 V HA 0.434 4.552 4.120 -0.002 0.000 0.303 120 V C -0.366 175.825 176.094 0.161 0.000 1.042 120 V CA -0.243 62.173 62.300 0.192 0.000 0.872 120 V CB 1.525 33.488 31.823 0.234 0.000 0.998 120 V HN 0.833 nan 8.190 nan 0.000 0.423 121 I N 4.450 125.107 120.570 0.144 0.000 2.330 121 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 121 I C -0.568 175.612 176.117 0.106 0.000 1.025 121 I CA -0.164 61.187 61.300 0.084 0.000 1.197 121 I CB 0.867 38.872 38.000 0.007 0.000 1.358 121 I HN 0.648 nan 8.210 nan 0.000 0.467 122 W N 8.374 129.618 121.300 -0.094 0.000 2.317 122 W HA 0.401 5.061 4.660 -0.001 0.000 0.327 122 W C -1.141 175.360 176.519 -0.031 0.000 1.036 122 W CA -0.476 56.821 57.345 -0.080 0.000 1.419 122 W CB 1.271 30.548 29.460 -0.305 0.000 1.253 122 W HN 0.109 nan 8.180 nan 0.000 0.392 123 V N 7.023 126.802 119.914 -0.225 0.000 2.368 123 V HA 0.279 4.398 4.120 -0.002 0.000 0.266 123 V C 0.110 176.007 176.094 -0.328 0.000 1.045 123 V CA 0.123 62.197 62.300 -0.376 0.000 0.899 123 V CB 0.979 32.199 31.823 -1.005 0.000 1.006 123 V HN 0.461 nan 8.190 nan 0.000 0.470 124 D N 3.157 123.568 120.400 0.018 0.000 2.713 124 D HA 0.569 5.208 4.640 -0.002 0.000 0.306 124 D C 0.113 176.510 176.300 0.162 0.000 1.299 124 D CA 0.110 54.224 54.000 0.191 0.000 0.823 124 D CB 2.465 43.616 40.800 0.586 0.000 1.353 124 D HN 0.384 nan 8.370 nan 0.000 0.447 125 A N -0.027 122.873 122.820 0.134 0.000 2.382 125 A HA 0.289 4.608 4.320 -0.002 0.000 0.228 125 A C -0.284 177.078 177.584 -0.370 0.000 1.217 125 A CA 0.437 52.368 52.037 -0.176 0.000 0.923 125 A CB -0.062 18.735 19.000 -0.338 0.000 0.979 125 A HN 0.457 nan 8.150 nan 0.000 0.515 126 H N -1.811 117.329 119.070 0.117 0.000 2.747 126 H HA 0.458 5.012 4.556 -0.002 0.000 0.371 126 H C 1.251 176.621 175.328 0.070 0.000 1.161 126 H CA 0.026 56.112 56.048 0.063 0.000 1.167 126 H CB 1.184 31.004 29.762 0.096 0.000 1.732 126 H HN 0.084 nan 8.280 nan 0.000 0.544 127 T N -2.441 112.089 114.554 -0.040 0.000 2.896 127 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 127 T C 0.177 174.838 174.700 -0.065 0.000 1.050 127 T CA 0.753 62.637 62.100 -0.361 0.000 1.140 127 T CB -0.220 68.302 68.868 -0.577 0.000 0.877 127 T HN 0.720 nan 8.240 nan 0.000 0.457 128 D N 0.273 120.682 120.400 0.016 0.000 2.870 128 D HA -0.142 4.497 4.640 -0.002 0.000 0.228 128 D C 0.083 176.323 176.300 -0.100 0.000 1.147 128 D CA 0.538 54.547 54.000 0.014 0.000 0.757 128 D CB -1.759 39.124 40.800 0.139 0.000 1.091 128 D HN 0.583 nan 8.370 nan 0.000 0.429 129 I N -0.419 120.084 120.570 -0.112 0.000 3.816 129 I HA 0.019 4.188 4.170 -0.002 0.000 0.334 129 I C 0.183 176.233 176.117 -0.112 0.000 1.551 129 I CA -0.225 61.003 61.300 -0.121 0.000 1.153 129 I CB 0.061 37.998 38.000 -0.105 0.000 1.197 129 I HN -0.127 nan 8.210 nan 0.000 0.439 130 N N 2.031 120.674 118.700 -0.095 0.000 2.513 130 N HA 0.098 4.837 4.740 -0.002 0.000 0.268 130 N C 0.087 175.503 175.510 -0.156 0.000 1.180 130 N CA 0.346 53.338 53.050 -0.097 0.000 0.948 130 N CB 1.164 39.613 38.487 -0.062 0.000 1.083 130 N HN 0.279 nan 8.380 nan 0.000 0.455 131 T N -0.243 114.177 114.554 -0.222 0.000 2.927 131 T HA 0.353 4.702 4.350 -0.002 0.000 0.281 131 T C -1.849 172.695 174.700 -0.260 0.000 0.998 131 T CA -1.796 60.035 62.100 -0.449 0.000 1.019 131 T CB 1.762 70.264 68.868 -0.610 0.000 1.061 131 T HN 0.141 nan 8.240 nan 0.000 0.518 132 P HA -0.026 nan 4.420 nan 0.000 0.221 132 P C 1.080 178.404 177.300 0.039 0.000 1.141 132 P CA 0.987 64.106 63.100 0.031 0.000 0.794 132 P CB -0.073 31.772 31.700 0.242 0.000 0.764 133 L N -2.319 118.900 121.223 -0.007 0.000 2.463 133 L HA 0.052 4.391 4.340 -0.002 0.000 0.219 133 L C 2.099 178.952 176.870 -0.030 0.000 1.088 133 L CA 1.402 56.243 54.840 0.002 0.000 0.849 133 L CB -0.868 41.205 42.059 0.023 0.000 1.012 133 L HN 0.087 nan 8.230 nan 0.000 0.468 134 T N -4.500 110.022 114.554 -0.053 0.000 3.037 134 T HA 0.019 4.368 4.350 -0.002 0.000 0.252 134 T C 1.013 175.689 174.700 -0.039 0.000 1.073 134 T CA 0.125 62.194 62.100 -0.052 0.000 1.091 134 T CB -0.557 68.273 68.868 -0.063 0.000 0.935 134 T HN 0.215 nan 8.240 nan 0.000 0.488 135 T N 1.480 116.014 114.554 -0.034 0.000 2.928 135 T HA 0.262 4.611 4.350 -0.002 0.000 0.305 135 T C 1.070 175.762 174.700 -0.012 0.000 1.035 135 T CA -0.295 61.793 62.100 -0.020 0.000 1.145 135 T CB 1.154 70.016 68.868 -0.009 0.000 0.963 135 T HN 0.112 nan 8.240 nan 0.000 0.545 136 S N 1.676 117.370 115.700 -0.010 0.000 2.446 136 S HA 0.091 4.560 4.470 -0.002 0.000 0.225 136 S C 1.237 175.836 174.600 -0.002 0.000 1.016 136 S CA 0.277 58.472 58.200 -0.008 0.000 0.943 136 S CB -0.061 63.135 63.200 -0.007 0.000 0.786 136 S HN 0.988 nan 8.310 nan 0.000 0.508 137 S N -0.230 115.470 115.700 0.001 0.000 2.600 137 S HA 0.664 5.133 4.470 -0.002 0.000 0.300 137 S C 0.770 175.379 174.600 0.015 0.000 1.087 137 S CA -0.439 57.765 58.200 0.007 0.000 0.965 137 S CB 1.569 64.772 63.200 0.005 0.000 1.089 137 S HN 0.147 nan 8.310 nan 0.000 0.496 138 G N 0.329 109.144 108.800 0.025 0.000 2.956 138 G HA2 0.074 4.033 3.960 -0.002 0.000 0.207 138 G HA3 0.074 4.033 3.960 -0.002 0.000 0.207 138 G C 0.011 174.938 174.900 0.044 0.000 1.162 138 G CA -0.595 44.531 45.100 0.044 0.000 0.796 138 G HN 0.810 nan 8.290 nan 0.000 0.527 139 N N 0.852 119.567 118.700 0.025 0.000 2.427 139 N HA 0.129 4.868 4.740 -0.002 0.000 0.269 139 N C 0.830 176.346 175.510 0.010 0.000 1.235 139 N CA -0.370 52.692 53.050 0.020 0.000 0.934 139 N CB 1.210 39.703 38.487 0.009 0.000 1.121 139 N HN 0.037 nan 8.380 nan 0.000 0.480 140 L N 2.294 123.526 121.223 0.015 0.000 2.786 140 L HA -0.092 4.246 4.340 -0.002 0.000 0.250 140 L C 1.739 178.599 176.870 -0.017 0.000 1.151 140 L CA 0.222 55.038 54.840 -0.041 0.000 0.910 140 L CB -0.565 41.471 42.059 -0.037 0.000 1.082 140 L HN 0.676 nan 8.230 nan 0.000 0.433 141 N N -0.381 118.329 118.700 0.016 0.000 2.270 141 N HA -0.010 4.728 4.740 -0.002 0.000 0.198 141 N C 0.941 176.478 175.510 0.046 0.000 1.117 141 N CA 0.671 53.751 53.050 0.051 0.000 0.845 141 N CB 0.696 39.217 38.487 0.056 0.000 0.980 141 N HN 0.136 nan 8.380 nan 0.000 0.486 142 G N -0.118 108.685 108.800 0.006 0.000 4.110 142 G HA2 0.144 4.103 3.960 -0.002 0.000 0.292 142 G HA3 0.144 4.103 3.960 -0.002 0.000 0.292 142 G C 0.474 175.352 174.900 -0.037 0.000 1.020 142 G CA -0.228 44.874 45.100 0.004 0.000 0.808 142 G HN 0.268 nan 8.290 nan 0.000 0.474 143 Q N -0.432 119.329 119.800 -0.065 0.000 2.185 143 Q HA 0.081 4.420 4.340 -0.002 0.000 0.234 143 Q C -1.284 174.653 176.000 -0.105 0.000 0.819 143 Q CA -0.741 55.008 55.803 -0.090 0.000 0.961 143 Q CB 0.862 29.535 28.738 -0.108 0.000 1.140 143 Q HN 0.195 nan 8.270 nan 0.000 0.492 144 P HA -0.230 nan 4.420 nan 0.000 0.217 144 P C 1.507 178.761 177.300 -0.078 0.000 1.162 144 P CA 1.453 64.498 63.100 -0.092 0.000 0.901 144 P CB 0.068 31.779 31.700 0.019 0.000 0.793 145 V N -0.459 119.321 119.914 -0.223 0.000 2.490 145 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 145 V C 2.409 178.452 176.094 -0.085 0.000 1.061 145 V CA 2.046 64.196 62.300 -0.249 0.000 1.064 145 V CB -1.791 29.800 31.823 -0.387 0.000 0.670 145 V HN 0.127 nan 8.190 nan 0.000 0.461 146 A N -0.536 122.259 122.820 -0.041 0.000 1.969 146 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 146 A C 1.895 179.493 177.584 0.025 0.000 1.169 146 A CA 1.533 53.527 52.037 -0.072 0.000 0.635 146 A CB -0.582 18.263 19.000 -0.258 0.000 0.810 146 A HN 0.489 nan 8.150 nan 0.000 0.445 147 F N -0.606 119.271 119.950 -0.122 0.000 2.710 147 F HA 0.191 4.717 4.527 -0.002 0.000 0.298 147 F C 1.702 177.469 175.800 -0.055 0.000 1.137 147 F CA 0.413 58.382 58.000 -0.052 0.000 1.444 147 F CB -0.105 38.786 39.000 -0.182 0.000 1.111 147 F HN 0.093 nan 8.300 nan 0.000 0.580 148 L N -1.239 120.046 121.223 0.103 0.000 2.408 148 L HA 0.135 4.474 4.340 -0.002 0.000 0.215 148 L C 0.645 177.523 176.870 0.012 0.000 1.081 148 L CA 0.111 54.977 54.840 0.043 0.000 0.840 148 L CB -0.015 42.060 42.059 0.026 0.000 1.002 148 L HN -0.130 nan 8.230 nan 0.000 0.468 149 L N 0.964 122.190 121.223 0.005 0.000 2.410 149 L HA 0.047 4.386 4.340 -0.002 0.000 0.273 149 L C 1.258 178.129 176.870 0.003 0.000 1.152 149 L CA 0.106 54.945 54.840 -0.001 0.000 0.855 149 L CB 1.135 43.190 42.059 -0.006 0.000 1.129 149 L HN 0.125 nan 8.230 nan 0.000 0.463 150 K N 1.884 122.282 120.400 -0.004 0.000 2.097 150 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 150 K C 1.499 178.094 176.600 -0.008 0.000 1.050 150 K CA 1.153 57.433 56.287 -0.011 0.000 0.938 150 K CB 0.144 32.638 32.500 -0.010 0.000 0.718 150 K HN 0.517 nan 8.250 nan 0.000 0.442 151 E N 0.740 120.940 120.200 0.000 0.000 2.160 151 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 151 E C 0.997 177.608 176.600 0.018 0.000 0.991 151 E CA 0.843 57.245 56.400 0.004 0.000 0.810 151 E CB -0.014 29.688 29.700 0.003 0.000 0.742 151 E HN 0.046 nan 8.360 nan 0.000 0.466 152 L N 0.438 121.683 121.223 0.037 0.000 2.653 152 L HA 0.125 4.464 4.340 -0.002 0.000 0.232 152 L C 0.298 177.233 176.870 0.109 0.000 1.169 152 L CA 0.158 55.059 54.840 0.100 0.000 0.951 152 L CB -0.627 41.502 42.059 0.116 0.000 1.181 152 L HN -0.138 nan 8.230 nan 0.000 0.460 153 K N 0.491 120.885 120.400 -0.010 0.000 2.294 153 K HA 0.400 4.719 4.320 -0.002 0.000 0.288 153 K C 1.188 177.687 176.600 -0.168 0.000 1.072 153 K CA 0.810 57.024 56.287 -0.122 0.000 0.960 153 K CB -0.291 32.151 32.500 -0.097 0.000 1.043 153 K HN 0.288 nan 8.250 nan 0.000 0.455 154 G N 3.685 112.288 108.800 -0.328 0.000 2.176 154 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.232 154 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.232 154 G C 0.481 175.280 174.900 -0.168 0.000 0.986 154 G CA -0.144 44.788 45.100 -0.279 0.000 0.643 154 G HN 0.569 nan 8.290 nan 0.000 0.522 155 K N -0.129 120.227 120.400 -0.074 0.000 2.522 155 K HA 0.381 4.700 4.320 -0.002 0.000 0.194 155 K C 0.308 177.058 176.600 0.250 0.000 1.026 155 K CA 0.761 57.109 56.287 0.101 0.000 1.119 155 K CB -0.452 32.143 32.500 0.158 0.000 0.856 155 K HN 0.930 nan 8.250 nan 0.000 0.513 156 F N -1.836 118.066 119.950 -0.081 0.000 2.744 156 F HA 0.435 4.961 4.527 -0.002 0.000 0.311 156 F C -3.155 172.616 175.800 -0.048 0.000 1.144 156 F CA -2.893 55.070 58.000 -0.061 0.000 0.938 156 F CB 0.064 39.011 39.000 -0.087 0.000 1.292 156 F HN -0.281 nan 8.300 nan 0.000 0.444 157 P HA 0.140 nan 4.420 nan 0.000 0.269 157 P C -0.750 176.494 177.300 -0.093 0.000 1.209 157 P CA 0.037 63.178 63.100 0.068 0.000 0.776 157 P CB 0.622 32.540 31.700 0.363 0.000 0.876 158 D N 0.552 120.842 120.400 -0.182 0.000 2.414 158 D HA 0.130 4.769 4.640 -0.002 0.000 0.242 158 D C 0.048 176.118 176.300 -0.383 0.000 1.129 158 D CA 0.196 54.029 54.000 -0.279 0.000 0.885 158 D CB 0.871 41.554 40.800 -0.195 0.000 1.198 158 D HN -0.004 nan 8.370 nan 0.000 0.437 159 V N 3.116 122.839 119.914 -0.319 0.000 2.547 159 V HA 0.229 4.348 4.120 -0.002 0.000 0.299 159 V C -2.138 173.883 176.094 -0.121 0.000 1.040 159 V CA -1.910 60.102 62.300 -0.480 0.000 0.913 159 V CB 1.547 33.342 31.823 -0.046 0.000 0.992 159 V HN 0.349 nan 8.190 nan 0.000 0.449 160 P HA 0.181 nan 4.420 nan 0.000 0.254 160 P C 0.886 178.225 177.300 0.064 0.000 1.186 160 P CA 1.664 64.756 63.100 -0.013 0.000 0.868 160 P CB 0.106 31.823 31.700 0.027 0.000 0.856 161 G N 2.168 110.991 108.800 0.039 0.000 2.231 161 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.206 161 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.206 161 G C 0.440 175.261 174.900 -0.132 0.000 0.996 161 G CA -0.482 44.578 45.100 -0.067 0.000 0.645 161 G HN 0.412 nan 8.290 nan 0.000 0.498 162 F N 2.303 122.286 119.950 0.055 0.000 2.639 162 F HA 0.248 4.773 4.527 -0.002 0.000 0.302 162 F C 2.299 177.890 175.800 -0.349 0.000 1.097 162 F CA 0.765 58.614 58.000 -0.252 0.000 1.294 162 F CB 0.579 39.565 39.000 -0.023 0.000 1.027 162 F HN 0.201 nan 8.300 nan 0.000 0.550 163 S N 0.917 116.643 115.700 0.043 0.000 2.407 163 S HA -0.269 4.200 4.470 -0.002 0.000 0.235 163 S C 1.927 176.549 174.600 0.037 0.000 1.036 163 S CA 1.556 59.773 58.200 0.029 0.000 1.013 163 S CB -1.142 62.104 63.200 0.077 0.000 0.820 163 S HN 0.727 nan 8.310 nan 0.000 0.476 164 W N 2.348 123.682 121.300 0.057 0.000 2.402 164 W HA 0.199 4.858 4.660 -0.002 0.000 0.286 164 W C 0.241 176.804 176.519 0.073 0.000 1.221 164 W CA -0.069 57.304 57.345 0.046 0.000 1.257 164 W CB -1.285 28.188 29.460 0.022 0.000 1.120 164 W HN 0.019 nan 8.180 nan 0.000 0.551 165 V N 2.596 122.150 119.914 -0.600 0.000 2.872 165 V HA 0.114 4.233 4.120 -0.002 0.000 0.307 165 V C 0.346 176.352 176.094 -0.147 0.000 1.072 165 V CA 0.885 62.882 62.300 -0.505 0.000 1.148 165 V CB 0.923 32.338 31.823 -0.680 0.000 0.954 165 V HN 0.028 nan 8.190 nan 0.000 0.490 166 T N 5.502 120.027 114.554 -0.049 0.000 2.890 166 T HA 0.369 4.718 4.350 -0.002 0.000 0.295 166 T C -2.684 172.008 174.700 -0.013 0.000 0.993 166 T CA -1.051 61.039 62.100 -0.017 0.000 0.979 166 T CB 1.585 70.473 68.868 0.033 0.000 0.967 166 T HN 0.440 nan 8.240 nan 0.000 0.441 167 P HA 0.048 nan 4.420 nan 0.000 0.256 167 P C 1.002 178.301 177.300 -0.001 0.000 1.189 167 P CA -0.055 63.036 63.100 -0.015 0.000 0.808 167 P CB -0.176 31.508 31.700 -0.028 0.000 0.793 168 C N 4.725 124.031 119.300 0.010 0.000 2.507 168 C HA 0.219 4.678 4.460 -0.002 0.000 0.280 168 C C 1.129 176.122 174.990 0.005 0.000 1.345 168 C CA 0.013 59.038 59.018 0.013 0.000 1.736 168 C CB -0.846 26.909 27.740 0.024 0.000 2.060 168 C HN 0.490 nan 8.230 nan 0.000 0.498 169 I N 1.851 122.422 120.570 0.002 0.000 2.797 169 I HA 0.703 4.872 4.170 -0.002 0.000 0.307 169 I C -0.388 175.731 176.117 0.002 0.000 1.033 169 I CA -0.317 60.984 61.300 0.002 0.000 1.071 169 I CB 1.682 39.683 38.000 0.003 0.000 1.255 169 I HN 0.385 nan 8.210 nan 0.000 0.445 170 S N 2.626 118.329 115.700 0.006 0.000 2.766 170 S HA 0.725 5.194 4.470 -0.002 0.000 0.307 170 S C 1.017 175.629 174.600 0.019 0.000 1.121 170 S CA -0.238 57.967 58.200 0.008 0.000 0.980 170 S CB 1.319 64.523 63.200 0.007 0.000 1.159 170 S HN 0.990 nan 8.310 nan 0.000 0.546 171 A N -0.047 122.787 122.820 0.024 0.000 2.125 171 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 171 A C 1.642 179.279 177.584 0.088 0.000 1.156 171 A CA 1.337 53.401 52.037 0.045 0.000 0.671 171 A CB -0.663 18.358 19.000 0.034 0.000 0.794 171 A HN 0.551 nan 8.150 nan 0.000 0.459 172 K N 0.177 120.622 120.400 0.076 0.000 2.444 172 K HA 0.072 4.391 4.320 -0.002 0.000 0.193 172 K C 0.141 176.794 176.600 0.089 0.000 1.024 172 K CA 0.622 56.969 56.287 0.101 0.000 1.077 172 K CB 0.196 32.712 32.500 0.028 0.000 0.833 172 K HN 0.482 nan 8.250 nan 0.000 0.517 173 D N -0.893 119.561 120.400 0.090 0.000 2.474 173 D HA 0.097 4.735 4.640 -0.002 0.000 0.213 173 D C 0.200 176.570 176.300 0.117 0.000 1.120 173 D CA -0.061 53.988 54.000 0.081 0.000 0.836 173 D CB 1.071 41.893 40.800 0.037 0.000 1.019 173 D HN 0.154 nan 8.370 nan 0.000 0.507 174 I N 0.986 121.624 120.570 0.112 0.000 2.607 174 I HA 0.346 4.514 4.170 -0.002 0.000 0.305 174 I C -1.328 174.833 176.117 0.073 0.000 0.995 174 I CA -0.741 60.592 61.300 0.055 0.000 1.148 174 I CB 2.086 40.041 38.000 -0.074 0.000 1.323 174 I HN -0.402 nan 8.210 nan 0.000 0.461 175 V N 6.768 126.701 119.914 0.031 0.000 2.577 175 V HA 0.285 4.404 4.120 -0.002 0.000 0.294 175 V C -0.979 175.177 176.094 0.103 0.000 1.052 175 V CA -0.504 61.850 62.300 0.091 0.000 0.891 175 V CB 1.261 33.172 31.823 0.146 0.000 1.017 175 V HN 0.558 nan 8.190 nan 0.000 0.436 176 Y N 4.583 125.023 120.300 0.234 0.000 2.314 176 Y HA 0.603 5.152 4.550 -0.002 0.000 0.334 176 Y C 0.532 176.590 175.900 0.263 0.000 1.266 176 Y CA -0.256 58.003 58.100 0.265 0.000 1.391 176 Y CB 0.962 39.546 38.460 0.208 0.000 1.306 176 Y HN 0.426 nan 8.280 nan 0.000 0.558 177 I N 1.246 122.047 120.570 0.385 0.000 2.590 177 I HA 0.339 4.508 4.170 -0.002 0.000 0.283 177 I C -0.029 176.176 176.117 0.146 0.000 1.154 177 I CA -0.438 60.998 61.300 0.226 0.000 1.067 177 I CB 1.736 39.771 38.000 0.059 0.000 1.243 177 I HN 0.781 nan 8.210 nan 0.000 0.451 178 G N 5.586 114.477 108.800 0.152 0.000 2.226 178 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.176 178 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.176 178 G C -0.325 174.601 174.900 0.043 0.000 1.042 178 G CA -0.749 44.399 45.100 0.080 0.000 0.732 178 G HN 0.459 nan 8.290 nan 0.000 0.494 179 L N -0.094 121.152 121.223 0.038 0.000 2.410 179 L HA 0.532 4.871 4.340 -0.002 0.000 0.273 179 L C 1.657 178.469 176.870 -0.097 0.000 1.152 179 L CA 0.353 55.152 54.840 -0.068 0.000 0.855 179 L CB 0.797 42.757 42.059 -0.165 0.000 1.129 179 L HN 0.572 nan 8.230 nan 0.000 0.463 180 R N 0.051 120.459 120.500 -0.154 0.000 2.504 180 R HA 0.201 4.540 4.340 -0.002 0.000 0.341 180 R C -0.641 175.567 176.300 -0.154 0.000 0.905 180 R CA -0.402 55.617 56.100 -0.135 0.000 1.133 180 R CB 0.400 30.636 30.300 -0.107 0.000 1.704 180 R HN 0.472 nan 8.270 nan 0.000 0.503 181 D N 1.407 121.690 120.400 -0.195 0.000 2.429 181 D HA 0.212 4.851 4.640 -0.002 0.000 0.255 181 D C -1.418 174.833 176.300 -0.081 0.000 1.257 181 D CA -0.367 53.557 54.000 -0.128 0.000 0.890 181 D CB 1.701 42.432 40.800 -0.115 0.000 1.267 181 D HN 0.039 nan 8.370 nan 0.000 0.521 182 V N 2.934 122.788 119.914 -0.100 0.000 2.384 182 V HA 0.380 4.499 4.120 -0.002 0.000 0.287 182 V C 0.363 176.424 176.094 -0.055 0.000 1.020 182 V CA -0.995 61.252 62.300 -0.089 0.000 0.850 182 V CB 1.559 33.296 31.823 -0.144 0.000 0.987 182 V HN 0.351 nan 8.190 nan 0.000 0.436 183 D N 5.921 126.307 120.400 -0.024 0.000 2.368 183 D HA 0.143 4.782 4.640 -0.002 0.000 0.240 183 D C -1.449 174.857 176.300 0.010 0.000 1.169 183 D CA -1.294 52.700 54.000 -0.011 0.000 0.906 183 D CB 1.196 41.993 40.800 -0.006 0.000 1.187 183 D HN 0.206 nan 8.370 nan 0.000 0.435 184 P HA -0.161 nan 4.420 nan 0.000 0.213 184 P C 1.472 178.822 177.300 0.082 0.000 1.176 184 P CA 1.877 65.006 63.100 0.047 0.000 0.919 184 P CB -0.021 31.687 31.700 0.012 0.000 0.791 185 G N -0.081 108.737 108.800 0.030 0.000 2.505 185 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.220 185 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.220 185 G C 1.426 176.368 174.900 0.070 0.000 1.145 185 G CA 0.953 46.071 45.100 0.030 0.000 0.761 185 G HN 0.340 nan 8.290 nan 0.000 0.571 186 E N -0.838 119.376 120.200 0.024 0.000 2.268 186 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 186 E C 2.048 178.635 176.600 -0.020 0.000 0.995 186 E CA 0.457 56.845 56.400 -0.021 0.000 0.836 186 E CB -0.168 29.497 29.700 -0.058 0.000 0.763 186 E HN 0.682 nan 8.360 nan 0.000 0.491 187 H N -0.536 118.498 119.070 -0.060 0.000 2.465 187 H HA -0.084 4.471 4.556 -0.002 0.000 0.289 187 H C 1.836 177.139 175.328 -0.041 0.000 1.022 187 H CA 0.613 56.601 56.048 -0.101 0.000 1.340 187 H CB 0.138 29.846 29.762 -0.090 0.000 1.437 187 H HN 0.163 nan 8.280 nan 0.000 0.539 188 Y N 1.892 122.113 120.300 -0.133 0.000 2.036 188 Y HA -0.269 4.280 4.550 -0.002 0.000 0.273 188 Y C 2.614 178.412 175.900 -0.169 0.000 1.135 188 Y CA 2.205 60.213 58.100 -0.154 0.000 1.106 188 Y CB -0.772 37.649 38.460 -0.064 0.000 0.976 188 Y HN 0.097 nan 8.280 nan 0.000 0.483 189 I N 0.908 121.472 120.570 -0.010 0.000 2.091 189 I HA -0.413 3.755 4.170 -0.002 0.000 0.240 189 I C 2.550 178.556 176.117 -0.184 0.000 1.046 189 I CA 2.491 63.739 61.300 -0.086 0.000 1.306 189 I CB -0.896 37.103 38.000 -0.001 0.000 1.018 189 I HN 0.505 nan 8.210 nan 0.000 0.404 190 I N -1.464 119.002 120.570 -0.174 0.000 2.567 190 I HA -0.217 3.952 4.170 -0.002 0.000 0.257 190 I C 2.194 178.224 176.117 -0.145 0.000 1.184 190 I CA 1.474 62.698 61.300 -0.127 0.000 1.451 190 I CB -0.507 37.405 38.000 -0.147 0.000 1.089 190 I HN 0.165 nan 8.210 nan 0.000 0.441 191 K N 1.092 121.305 120.400 -0.311 0.000 2.186 191 K HA 0.073 4.391 4.320 -0.002 0.000 0.202 191 K C 2.100 178.528 176.600 -0.286 0.000 1.052 191 K CA 1.222 57.330 56.287 -0.299 0.000 0.965 191 K CB -0.496 31.731 32.500 -0.455 0.000 0.746 191 K HN 0.340 nan 8.250 nan 0.000 0.457 192 T N 1.587 115.901 114.554 -0.399 0.000 2.770 192 T HA -0.042 4.306 4.350 -0.002 0.000 0.263 192 T C 1.262 175.850 174.700 -0.186 0.000 1.039 192 T CA 0.875 62.756 62.100 -0.366 0.000 1.142 192 T CB 0.019 68.577 68.868 -0.515 0.000 0.868 192 T HN -0.047 nan 8.240 nan 0.000 0.435 193 L N 0.922 122.063 121.223 -0.138 0.000 2.653 193 L HA 0.389 4.728 4.340 -0.002 0.000 0.232 193 L C 1.425 178.271 176.870 -0.039 0.000 1.169 193 L CA -0.040 54.760 54.840 -0.066 0.000 0.951 193 L CB -0.989 41.048 42.059 -0.037 0.000 1.181 193 L HN 0.330 nan 8.230 nan 0.000 0.460 194 G N 1.168 109.932 108.800 -0.058 0.000 2.306 194 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.274 194 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.274 194 G C 0.198 175.093 174.900 -0.007 0.000 0.890 194 G CA 0.108 45.183 45.100 -0.041 0.000 1.298 194 G HN 0.337 nan 8.290 nan 0.000 0.445 195 I N 0.438 121.026 120.570 0.029 0.000 2.331 195 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 195 I C 0.666 176.808 176.117 0.041 0.000 0.998 195 I CA -0.990 60.361 61.300 0.086 0.000 1.267 195 I CB 1.385 39.490 38.000 0.174 0.000 1.386 195 I HN 0.106 nan 8.210 nan 0.000 0.476 196 K N 7.658 127.997 120.400 -0.102 0.000 2.383 196 K HA 0.182 4.500 4.320 -0.002 0.000 0.286 196 K C -1.135 175.388 176.600 -0.127 0.000 1.051 196 K CA 0.340 56.403 56.287 -0.373 0.000 0.974 196 K CB 0.127 32.144 32.500 -0.804 0.000 0.968 196 K HN 0.417 nan 8.250 nan 0.000 0.475 197 Y N 1.466 121.659 120.300 -0.178 0.000 2.677 197 Y HA 0.697 5.246 4.550 -0.002 0.000 0.334 197 Y C -1.217 174.542 175.900 -0.235 0.000 1.154 197 Y CA -1.794 56.306 58.100 -0.000 0.000 1.070 197 Y CB 1.070 39.568 38.460 0.063 0.000 1.294 197 Y HN 0.273 nan 8.280 nan 0.000 0.475 198 F N 1.507 121.628 119.950 0.284 0.000 2.931 198 F HA 0.424 4.950 4.527 -0.001 0.000 0.375 198 F C 0.077 175.988 175.800 0.185 0.000 1.243 198 F CA -0.797 57.302 58.000 0.164 0.000 1.206 198 F CB 1.161 40.197 39.000 0.059 0.000 1.643 198 F HN 0.714 nan 8.300 nan 0.000 0.593 199 S N 1.410 117.315 115.700 0.342 0.000 2.587 199 S HA 0.087 4.555 4.470 -0.002 0.000 0.260 199 S C 1.643 176.326 174.600 0.139 0.000 1.353 199 S CA -0.703 57.593 58.200 0.160 0.000 0.995 199 S CB 0.730 63.965 63.200 0.057 0.000 0.912 199 S HN 0.452 nan 8.310 nan 0.000 0.568 200 M N 1.609 121.254 119.600 0.075 0.000 2.146 200 M HA -0.140 4.339 4.480 -0.002 0.000 0.256 200 M C 2.556 178.899 176.300 0.070 0.000 1.075 200 M CA 2.388 57.727 55.300 0.065 0.000 1.082 200 M CB -2.647 29.971 32.600 0.031 0.000 1.355 200 M HN 1.077 nan 8.290 nan 0.000 0.402 201 T N -1.618 112.974 114.554 0.063 0.000 2.708 201 T HA -0.160 4.189 4.350 -0.002 0.000 0.266 201 T C 1.670 176.418 174.700 0.080 0.000 1.037 201 T CA 1.739 63.873 62.100 0.056 0.000 1.146 201 T CB -0.192 68.701 68.868 0.041 0.000 0.865 201 T HN 0.274 nan 8.240 nan 0.000 0.435 202 E N 0.902 121.173 120.200 0.118 0.000 2.110 202 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 202 E C 2.395 179.108 176.600 0.188 0.000 0.988 202 E CA 1.101 57.594 56.400 0.154 0.000 0.804 202 E CB -0.688 29.124 29.700 0.187 0.000 0.745 202 E HN 0.500 nan 8.360 nan 0.000 0.458 203 V N 1.520 121.537 119.914 0.172 0.000 2.295 203 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 203 V C 1.694 177.828 176.094 0.067 0.000 1.049 203 V CA 1.990 64.356 62.300 0.109 0.000 1.024 203 V CB -0.569 31.303 31.823 0.082 0.000 0.648 203 V HN 0.230 nan 8.190 nan 0.000 0.447 204 D N 0.238 120.675 120.400 0.061 0.000 2.106 204 D HA -0.230 4.409 4.640 -0.002 0.000 0.191 204 D C 2.139 178.461 176.300 0.036 0.000 0.997 204 D CA 1.961 55.985 54.000 0.040 0.000 0.834 204 D CB -0.179 40.643 40.800 0.036 0.000 0.956 204 D HN 0.479 nan 8.370 nan 0.000 0.448 205 K N 0.641 121.069 120.400 0.047 0.000 1.985 205 K HA -0.129 4.189 4.320 -0.002 0.000 0.210 205 K C 2.440 179.067 176.600 0.044 0.000 1.047 205 K CA 0.918 57.230 56.287 0.042 0.000 0.932 205 K CB -0.184 32.343 32.500 0.045 0.000 0.716 205 K HN 0.072 nan 8.250 nan 0.000 0.439 206 L N -0.449 120.815 121.223 0.069 0.000 1.993 206 L HA 0.093 4.432 4.340 -0.002 0.000 0.206 206 L C 1.035 177.923 176.870 0.030 0.000 1.074 206 L CA 0.786 55.667 54.840 0.068 0.000 0.746 206 L CB -0.477 41.660 42.059 0.130 0.000 0.896 206 L HN 0.615 nan 8.230 nan 0.000 0.435 207 G N -1.126 107.684 108.800 0.016 0.000 2.528 207 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.681 207 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.681 207 G C -0.173 174.689 174.900 -0.064 0.000 1.340 207 G CA -0.332 44.747 45.100 -0.034 0.000 0.855 207 G HN -0.020 nan 8.290 nan 0.000 0.649 208 I N 2.003 122.507 120.570 -0.108 0.000 2.194 208 I HA -0.018 4.151 4.170 -0.002 0.000 0.246 208 I C 2.650 178.724 176.117 -0.072 0.000 1.093 208 I CA 3.419 64.660 61.300 -0.099 0.000 1.355 208 I CB -0.697 37.228 38.000 -0.125 0.000 1.046 208 I HN 1.005 nan 8.210 nan 0.000 0.413 209 G N -0.084 108.581 108.800 -0.225 0.000 2.545 209 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.217 209 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.217 209 G C 1.757 176.698 174.900 0.069 0.000 1.218 209 G CA 1.252 46.323 45.100 -0.048 0.000 0.787 209 G HN 0.335 nan 8.290 nan 0.000 0.571 210 K N 0.276 120.685 120.400 0.015 0.000 2.103 210 K HA -0.020 4.299 4.320 -0.002 0.000 0.207 210 K C 2.564 179.166 176.600 0.004 0.000 1.048 210 K CA 1.245 57.556 56.287 0.040 0.000 0.930 210 K CB -0.788 31.741 32.500 0.049 0.000 0.716 210 K HN 0.204 nan 8.250 nan 0.000 0.444 211 V N 0.687 120.544 119.914 -0.095 0.000 2.332 211 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 211 V C 2.301 178.082 176.094 -0.522 0.000 1.055 211 V CA 1.794 63.826 62.300 -0.446 0.000 1.038 211 V CB -0.473 31.020 31.823 -0.550 0.000 0.651 211 V HN 0.333 nan 8.190 nan 0.000 0.450 212 M N -0.750 118.702 119.600 -0.246 0.000 2.319 212 M HA -0.094 4.385 4.480 -0.002 0.000 0.265 212 M C 2.081 178.329 176.300 -0.087 0.000 1.068 212 M CA 1.263 56.405 55.300 -0.263 0.000 1.118 212 M CB -1.121 31.450 32.600 -0.048 0.000 1.395 212 M HN 0.479 nan 8.290 nan 0.000 0.435 213 E N 0.382 120.620 120.200 0.064 0.000 2.107 213 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 213 E C 1.766 178.462 176.600 0.160 0.000 0.982 213 E CA 0.922 57.425 56.400 0.172 0.000 0.809 213 E CB 0.297 30.079 29.700 0.137 0.000 0.756 213 E HN 0.539 nan 8.360 nan 0.000 0.459 214 E N -0.311 119.950 120.200 0.103 0.000 2.016 214 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 214 E C 2.262 178.990 176.600 0.214 0.000 0.985 214 E CA 1.672 58.192 56.400 0.200 0.000 0.802 214 E CB -0.220 29.688 29.700 0.347 0.000 0.762 214 E HN 0.366 nan 8.360 nan 0.000 0.448 215 T N -0.235 114.347 114.554 0.046 0.000 2.751 215 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 215 T C 1.676 176.445 174.700 0.114 0.000 1.045 215 T CA 1.289 63.409 62.100 0.035 0.000 1.142 215 T CB -0.431 68.264 68.868 -0.289 0.000 0.851 215 T HN -0.024 nan 8.240 nan 0.000 0.474 216 F N 2.554 122.564 119.950 0.099 0.000 2.149 216 F HA 0.109 4.635 4.527 -0.003 0.000 0.294 216 F C 3.093 178.942 175.800 0.082 0.000 1.095 216 F CA 0.664 58.707 58.000 0.072 0.000 1.276 216 F CB -0.948 38.067 39.000 0.026 0.000 1.023 216 F HN 0.364 nan 8.300 nan 0.000 0.480 217 S N -1.069 114.808 115.700 0.295 0.000 2.423 217 S HA -0.243 4.226 4.470 -0.002 0.000 0.231 217 S C 1.961 176.664 174.600 0.172 0.000 1.014 217 S CA 0.879 59.191 58.200 0.187 0.000 0.965 217 S CB -1.331 61.964 63.200 0.159 0.000 0.785 217 S HN 0.476 nan 8.310 nan 0.000 0.495 218 Y N 2.031 122.402 120.300 0.118 0.000 2.184 218 Y HA 0.216 4.765 4.550 -0.002 0.000 0.290 218 Y C 1.826 177.776 175.900 0.083 0.000 1.129 218 Y CA 1.236 59.390 58.100 0.090 0.000 1.144 218 Y CB -0.188 38.332 38.460 0.100 0.000 0.995 218 Y HN 0.191 nan 8.280 nan 0.000 0.513 219 L N -0.252 121.049 121.223 0.129 0.000 2.567 219 L HA 0.079 4.418 4.340 -0.002 0.000 0.225 219 L C 0.811 177.704 176.870 0.039 0.000 1.119 219 L CA 0.288 55.157 54.840 0.048 0.000 0.871 219 L CB 0.144 42.326 42.059 0.205 0.000 1.036 219 L HN 0.313 nan 8.230 nan 0.000 0.459 220 L N -2.871 118.392 121.223 0.066 0.000 3.327 220 L HA 0.294 4.633 4.340 -0.002 0.000 0.299 220 L C 2.223 179.099 176.870 0.010 0.000 1.201 220 L CA 0.242 55.106 54.840 0.040 0.000 1.059 220 L CB -0.252 41.847 42.059 0.066 0.000 1.488 220 L HN 0.063 nan 8.230 nan 0.000 0.609 221 G N 1.517 110.326 108.800 0.013 0.000 2.624 221 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.221 221 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.221 221 G C 1.653 176.545 174.900 -0.012 0.000 1.169 221 G CA 1.358 46.462 45.100 0.006 0.000 0.771 221 G HN 0.270 nan 8.290 nan 0.000 0.598 222 R N -0.582 119.900 120.500 -0.030 0.000 2.043 222 R HA 0.144 4.483 4.340 -0.002 0.000 0.221 222 R C 0.354 176.640 176.300 -0.023 0.000 1.196 222 R CA 0.608 56.691 56.100 -0.028 0.000 0.949 222 R CB -0.101 30.176 30.300 -0.039 0.000 0.838 222 R HN 0.076 nan 8.270 nan 0.000 0.446 223 K N 1.954 122.339 120.400 -0.026 0.000 2.159 223 K HA 0.225 4.544 4.320 -0.002 0.000 0.266 223 K C -0.680 175.911 176.600 -0.015 0.000 0.975 223 K CA -0.640 55.636 56.287 -0.018 0.000 0.865 223 K CB 1.636 34.127 32.500 -0.015 0.000 1.087 223 K HN -0.189 nan 8.250 nan 0.000 0.446 224 K N 3.403 123.794 120.400 -0.015 0.000 2.276 224 K HA 0.199 4.517 4.320 -0.002 0.000 0.285 224 K C 0.338 176.932 176.600 -0.010 0.000 1.062 224 K CA -0.209 56.067 56.287 -0.019 0.000 0.918 224 K CB 0.671 33.154 32.500 -0.030 0.000 1.055 224 K HN 0.558 nan 8.250 nan 0.000 0.477 225 R N 2.261 122.758 120.500 -0.005 0.000 2.922 225 R HA 0.628 4.967 4.340 -0.002 0.000 0.256 225 R C -2.732 173.559 176.300 -0.015 0.000 1.138 225 R CA -2.360 53.738 56.100 -0.004 0.000 0.995 225 R CB -0.018 30.284 30.300 0.003 0.000 1.226 225 R HN 0.189 nan 8.270 nan 0.000 0.481 226 P HA 0.253 nan 4.420 nan 0.000 0.275 226 P C -0.587 176.718 177.300 0.008 0.000 1.227 226 P CA -0.038 63.021 63.100 -0.068 0.000 0.781 226 P CB 0.542 32.106 31.700 -0.226 0.000 0.906 227 I N 2.518 123.128 120.570 0.067 0.000 2.412 227 I HA 0.280 4.449 4.170 -0.002 0.000 0.296 227 I C 0.166 176.404 176.117 0.201 0.000 0.987 227 I CA -0.660 60.712 61.300 0.121 0.000 1.180 227 I CB 1.336 39.408 38.000 0.119 0.000 1.340 227 I HN 0.422 nan 8.210 nan 0.000 0.455 228 H N 6.321 125.469 119.070 0.131 0.000 2.685 228 H HA 0.363 4.918 4.556 -0.001 0.000 0.307 228 H C -1.164 174.234 175.328 0.117 0.000 1.017 228 H CA -0.719 55.441 56.048 0.187 0.000 1.237 228 H CB 1.091 30.990 29.762 0.228 0.000 1.409 228 H HN 0.372 nan 8.280 nan 0.000 0.488 229 L N 5.111 126.199 121.223 -0.225 0.000 2.302 229 L HA 0.298 4.636 4.340 -0.002 0.000 0.285 229 L C -0.323 176.404 176.870 -0.238 0.000 1.090 229 L CA 0.099 54.849 54.840 -0.149 0.000 0.866 229 L CB 0.254 42.263 42.059 -0.083 0.000 1.244 229 L HN 0.584 nan 8.230 nan 0.000 0.435 230 S N 5.652 121.243 115.700 -0.182 0.000 2.592 230 S HA 0.333 4.802 4.470 -0.002 0.000 0.305 230 S C -0.536 173.853 174.600 -0.352 0.000 1.118 230 S CA -0.528 57.530 58.200 -0.238 0.000 1.075 230 S CB -0.457 62.544 63.200 -0.332 0.000 1.107 230 S HN 0.421 nan 8.310 nan 0.000 0.503 231 F N 4.519 124.288 119.950 -0.301 0.000 2.421 231 F HA 0.355 4.881 4.527 -0.001 0.000 0.358 231 F C 0.443 176.045 175.800 -0.329 0.000 1.115 231 F CA -0.810 57.034 58.000 -0.259 0.000 1.160 231 F CB 0.689 39.588 39.000 -0.170 0.000 1.123 231 F HN 0.459 nan 8.300 nan 0.000 0.508 232 D N 4.643 124.853 120.400 -0.316 0.000 2.225 232 D HA 0.077 4.716 4.640 -0.002 0.000 0.248 232 D C 0.775 177.140 176.300 0.109 0.000 1.096 232 D CA -0.006 53.859 54.000 -0.225 0.000 0.863 232 D CB 2.103 42.812 40.800 -0.150 0.000 1.156 232 D HN 0.466 nan 8.370 nan 0.000 0.450 233 V N 3.330 123.343 119.914 0.165 0.000 2.970 233 V HA -0.206 3.913 4.120 -0.002 0.000 0.260 233 V C 1.260 177.476 176.094 0.203 0.000 1.100 233 V CA 1.859 64.309 62.300 0.250 0.000 1.122 233 V CB -0.428 31.477 31.823 0.136 0.000 0.721 233 V HN 0.622 nan 8.190 nan 0.000 0.483 234 D N -1.012 119.481 120.400 0.154 0.000 2.338 234 D HA 0.059 4.698 4.640 -0.002 0.000 0.239 234 D C 1.809 178.205 176.300 0.161 0.000 1.095 234 D CA 0.820 54.932 54.000 0.186 0.000 0.888 234 D CB -0.093 40.877 40.800 0.283 0.000 0.899 234 D HN 0.310 nan 8.370 nan 0.000 0.525 235 G N 0.325 109.197 108.800 0.119 0.000 2.395 235 G HA2 0.032 3.991 3.960 -0.002 0.000 0.214 235 G HA3 0.032 3.991 3.960 -0.002 0.000 0.214 235 G C 0.794 175.758 174.900 0.107 0.000 1.177 235 G CA 0.053 45.169 45.100 0.027 0.000 0.794 235 G HN 0.253 nan 8.290 nan 0.000 0.532 236 L N 0.217 121.571 121.223 0.218 0.000 2.479 236 L HA 0.256 4.595 4.340 -0.002 0.000 0.248 236 L C 0.440 177.442 176.870 0.221 0.000 1.205 236 L CA -0.817 54.188 54.840 0.274 0.000 0.817 236 L CB 0.321 42.621 42.059 0.402 0.000 1.162 236 L HN 0.128 nan 8.230 nan 0.000 0.486 237 D N 0.186 120.740 120.400 0.258 0.000 2.362 237 D HA 0.060 4.699 4.640 -0.002 0.000 0.242 237 D C -1.830 174.445 176.300 -0.042 0.000 1.132 237 D CA -1.359 52.679 54.000 0.064 0.000 0.907 237 D CB 1.976 42.773 40.800 -0.005 0.000 1.195 237 D HN 0.185 nan 8.370 nan 0.000 0.429 238 P HA -0.121 nan 4.420 nan 0.000 0.216 238 P C 1.474 178.649 177.300 -0.209 0.000 1.150 238 P CA 0.549 63.595 63.100 -0.090 0.000 0.837 238 P CB 0.234 31.894 31.700 -0.067 0.000 0.786 239 V N -1.842 117.821 119.914 -0.418 0.000 2.944 239 V HA -0.222 3.897 4.120 -0.002 0.000 0.265 239 V C 1.443 177.131 176.094 -0.676 0.000 1.125 239 V CA 1.825 63.768 62.300 -0.594 0.000 1.145 239 V CB -1.261 30.072 31.823 -0.816 0.000 0.725 239 V HN 0.063 nan 8.190 nan 0.000 0.510 240 F N -0.860 119.108 119.950 0.029 0.000 2.581 240 F HA 0.184 4.710 4.527 -0.001 0.000 0.278 240 F C 1.499 177.316 175.800 0.029 0.000 1.000 240 F CA 0.505 58.517 58.000 0.020 0.000 1.230 240 F CB -0.382 38.668 39.000 0.083 0.000 1.008 240 F HN 0.104 nan 8.300 nan 0.000 0.695 241 T N -0.693 113.966 114.554 0.175 0.000 3.427 241 T HA 0.319 4.668 4.350 -0.002 0.000 0.306 241 T C -2.115 172.624 174.700 0.065 0.000 1.733 241 T CA -1.788 60.389 62.100 0.129 0.000 1.599 241 T CB 0.822 69.797 68.868 0.178 0.000 0.964 241 T HN -0.117 nan 8.240 nan 0.000 0.701 242 P HA 0.135 nan 4.420 nan 0.000 0.222 242 P C 0.769 178.079 177.300 0.017 0.000 1.153 242 P CA 0.312 63.416 63.100 0.006 0.000 0.798 242 P CB -0.025 31.665 31.700 -0.018 0.000 0.796 243 A N 0.706 123.541 122.820 0.025 0.000 3.118 243 A HA 0.411 4.729 4.320 -0.002 0.000 0.256 243 A C 0.131 177.734 177.584 0.030 0.000 1.667 243 A CA 0.078 52.129 52.037 0.023 0.000 1.338 243 A CB -1.204 17.808 19.000 0.020 0.000 1.127 243 A HN 0.190 nan 8.150 nan 0.000 0.634 244 T N -2.371 112.203 114.554 0.034 0.000 2.906 244 T HA 0.551 4.899 4.350 -0.002 0.000 0.295 244 T C 1.377 176.096 174.700 0.032 0.000 1.075 244 T CA -0.084 62.039 62.100 0.039 0.000 1.005 244 T CB 1.615 70.520 68.868 0.062 0.000 1.136 244 T HN 0.342 nan 8.240 nan 0.000 0.498 245 G N 0.996 109.810 108.800 0.023 0.000 2.446 245 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.217 245 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.217 245 G C 0.547 175.459 174.900 0.019 0.000 1.168 245 G CA 0.745 45.852 45.100 0.011 0.000 0.771 245 G HN 0.778 nan 8.290 nan 0.000 0.551 246 T N 2.297 116.870 114.554 0.032 0.000 3.427 246 T HA 0.409 4.758 4.350 -0.002 0.000 0.306 246 T C -2.858 171.950 174.700 0.180 0.000 1.733 246 T CA -1.086 61.067 62.100 0.088 0.000 1.599 246 T CB 1.892 70.778 68.868 0.031 0.000 0.964 246 T HN 0.086 nan 8.240 nan 0.000 0.701 247 P HA 0.262 nan 4.420 nan 0.000 0.271 247 P C -0.566 176.775 177.300 0.069 0.000 1.233 247 P CA -0.198 62.954 63.100 0.087 0.000 0.764 247 P CB 0.950 32.676 31.700 0.044 0.000 0.825 248 V N 4.974 124.918 119.914 0.050 0.000 2.409 248 V HA 0.146 4.264 4.120 -0.002 0.000 0.291 248 V C 0.761 176.847 176.094 -0.013 0.000 1.020 248 V CA -1.008 61.292 62.300 0.001 0.000 0.848 248 V CB 1.748 33.527 31.823 -0.074 0.000 0.990 248 V HN 0.410 nan 8.190 nan 0.000 0.430 249 V N 1.884 121.789 119.914 -0.016 0.000 2.655 249 V HA 0.711 4.830 4.120 -0.002 0.000 0.300 249 V C 0.977 177.061 176.094 -0.016 0.000 1.044 249 V CA 0.463 62.751 62.300 -0.020 0.000 1.095 249 V CB 0.196 32.006 31.823 -0.021 0.000 0.952 249 V HN 1.716 nan 8.190 nan 0.000 0.485 250 G N 2.293 111.089 108.800 -0.006 0.000 2.756 250 G HA2 0.272 4.231 3.960 -0.002 0.000 0.272 250 G HA3 0.272 4.231 3.960 -0.002 0.000 0.272 250 G C 0.084 174.999 174.900 0.025 0.000 1.128 250 G CA -0.081 45.025 45.100 0.011 0.000 1.145 250 G HN 1.767 nan 8.290 nan 0.000 0.545 251 G N -0.893 107.939 108.800 0.053 0.000 3.175 251 G HA2 0.775 4.734 3.960 -0.002 0.000 0.255 251 G HA3 0.775 4.734 3.960 -0.002 0.000 0.255 251 G C 0.214 175.195 174.900 0.135 0.000 1.352 251 G CA -1.285 43.861 45.100 0.078 0.000 1.037 251 G HN 0.820 nan 8.290 nan 0.000 0.556 252 L N 1.974 123.284 121.223 0.146 0.000 2.477 252 L HA 0.214 4.553 4.340 -0.002 0.000 0.272 252 L C 1.176 178.194 176.870 0.246 0.000 1.157 252 L CA -0.421 54.514 54.840 0.159 0.000 0.889 252 L CB 0.529 42.664 42.059 0.126 0.000 1.158 252 L HN 0.581 nan 8.230 nan 0.000 0.473 253 S N 2.031 117.840 115.700 0.182 0.000 2.579 253 S HA -0.053 4.415 4.470 -0.002 0.000 0.275 253 S C 0.866 175.366 174.600 -0.166 0.000 1.345 253 S CA -0.478 57.774 58.200 0.088 0.000 1.031 253 S CB 0.529 63.759 63.200 0.049 0.000 0.892 253 S HN 0.582 nan 8.310 nan 0.000 0.529 254 Y N 2.575 122.384 120.300 -0.819 0.000 2.365 254 Y HA -0.159 4.388 4.550 -0.005 0.000 0.287 254 Y C 2.158 177.901 175.900 -0.263 0.000 1.162 254 Y CA 1.624 59.381 58.100 -0.572 0.000 1.260 254 Y CB -0.186 37.779 38.460 -0.824 0.000 0.976 254 Y HN 0.724 nan 8.280 nan 0.000 0.548 255 R N -0.061 120.264 120.500 -0.293 0.000 2.048 255 R HA -0.060 4.279 4.340 -0.002 0.000 0.224 255 R C 2.240 178.469 176.300 -0.118 0.000 1.163 255 R CA 1.395 57.365 56.100 -0.217 0.000 0.956 255 R CB -0.340 29.894 30.300 -0.111 0.000 0.849 255 R HN 0.343 nan 8.270 nan 0.000 0.435 256 E N -0.087 120.076 120.200 -0.062 0.000 2.086 256 E HA -0.208 4.141 4.350 -0.002 0.000 0.200 256 E C 2.009 178.643 176.600 0.057 0.000 1.012 256 E CA 1.381 57.785 56.400 0.007 0.000 0.812 256 E CB -0.275 29.432 29.700 0.012 0.000 0.743 256 E HN 0.508 nan 8.360 nan 0.000 0.453 257 G N 0.889 109.701 108.800 0.021 0.000 2.408 257 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 257 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 257 G C 1.553 176.450 174.900 -0.005 0.000 1.150 257 G CA 0.286 45.435 45.100 0.081 0.000 0.776 257 G HN 0.086 nan 8.290 nan 0.000 0.542 258 L N -0.989 120.137 121.223 -0.162 0.000 2.093 258 L HA -0.037 4.301 4.340 -0.002 0.000 0.208 258 L C 2.530 179.352 176.870 -0.080 0.000 1.085 258 L CA 0.991 55.701 54.840 -0.217 0.000 0.755 258 L CB -0.436 41.371 42.059 -0.419 0.000 0.904 258 L HN 0.277 nan 8.230 nan 0.000 0.435 259 Y N 1.178 121.401 120.300 -0.129 0.000 2.030 259 Y HA -0.346 4.202 4.550 -0.004 0.000 0.274 259 Y C 2.395 178.272 175.900 -0.038 0.000 1.153 259 Y CA 1.673 59.729 58.100 -0.073 0.000 1.115 259 Y CB -0.444 37.979 38.460 -0.062 0.000 0.969 259 Y HN -0.012 nan 8.280 nan 0.000 0.488 260 I N -0.192 120.380 120.570 0.004 0.000 2.077 260 I HA -0.503 3.665 4.170 -0.002 0.000 0.231 260 I C 2.547 178.610 176.117 -0.091 0.000 1.011 260 I CA 2.828 64.088 61.300 -0.065 0.000 1.304 260 I CB -1.317 36.700 38.000 0.028 0.000 1.019 260 I HN 0.435 nan 8.210 nan 0.000 0.388 261 T N -1.333 113.195 114.554 -0.045 0.000 2.836 261 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 261 T C 1.437 176.088 174.700 -0.081 0.000 1.080 261 T CA 1.960 64.012 62.100 -0.079 0.000 1.128 261 T CB -0.623 68.162 68.868 -0.138 0.000 0.839 261 T HN 0.512 nan 8.240 nan 0.000 0.507 262 E N 0.491 120.619 120.200 -0.119 0.000 2.051 262 E HA -0.062 4.287 4.350 -0.002 0.000 0.189 262 E C 2.613 179.180 176.600 -0.055 0.000 0.979 262 E CA 0.847 57.190 56.400 -0.095 0.000 0.803 262 E CB -0.041 29.566 29.700 -0.155 0.000 0.761 262 E HN 0.494 nan 8.360 nan 0.000 0.451 263 E N 1.057 121.141 120.200 -0.195 0.000 2.038 263 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 263 E C 2.186 178.835 176.600 0.081 0.000 1.000 263 E CA 0.881 57.231 56.400 -0.084 0.000 0.803 263 E CB -0.259 29.393 29.700 -0.080 0.000 0.750 263 E HN 0.314 nan 8.360 nan 0.000 0.448 264 I N 0.646 121.313 120.570 0.163 0.000 2.423 264 I HA -0.290 3.879 4.170 -0.002 0.000 0.254 264 I C 2.426 178.538 176.117 -0.007 0.000 1.151 264 I CA 0.977 62.392 61.300 0.192 0.000 1.421 264 I CB -0.321 37.759 38.000 0.134 0.000 1.079 264 I HN 0.116 nan 8.210 nan 0.000 0.431 265 Y N 2.214 122.460 120.300 -0.091 0.000 2.133 265 Y HA -0.220 4.331 4.550 0.001 0.000 0.287 265 Y C 2.268 178.127 175.900 -0.069 0.000 1.134 265 Y CA 1.540 59.575 58.100 -0.108 0.000 1.133 265 Y CB -0.297 38.094 38.460 -0.114 0.000 0.987 265 Y HN -0.089 nan 8.280 nan 0.000 0.502 266 K N -0.047 120.275 120.400 -0.130 0.000 2.589 266 K HA -0.123 4.195 4.320 -0.002 0.000 0.195 266 K C 1.725 178.163 176.600 -0.270 0.000 1.040 266 K CA 1.379 57.566 56.287 -0.167 0.000 0.950 266 K CB -0.312 32.181 32.500 -0.011 0.000 0.781 266 K HN 0.630 nan 8.250 nan 0.000 0.486 267 T N -4.017 110.345 114.554 -0.320 0.000 3.051 267 T HA 0.108 4.457 4.350 -0.002 0.000 0.255 267 T C 1.599 176.139 174.700 -0.266 0.000 1.085 267 T CA 0.544 62.436 62.100 -0.347 0.000 1.109 267 T CB 0.233 68.848 68.868 -0.421 0.000 0.921 267 T HN 0.281 nan 8.240 nan 0.000 0.488 268 G N 1.540 110.156 108.800 -0.306 0.000 2.196 268 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.268 268 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.268 268 G C 0.549 175.369 174.900 -0.134 0.000 0.975 268 G CA 0.584 45.540 45.100 -0.240 0.000 0.648 268 G HN 0.603 nan 8.290 nan 0.000 0.538 269 L N -0.110 121.038 121.223 -0.126 0.000 2.741 269 L HA 0.426 4.765 4.340 -0.002 0.000 0.237 269 L C 0.975 177.826 176.870 -0.031 0.000 1.178 269 L CA -0.659 54.141 54.840 -0.067 0.000 0.973 269 L CB 0.305 42.327 42.059 -0.061 0.000 1.255 269 L HN 0.222 nan 8.230 nan 0.000 0.498 270 L N -0.631 120.565 121.223 -0.046 0.000 2.433 270 L HA 0.073 4.412 4.340 -0.002 0.000 0.275 270 L C 0.992 177.878 176.870 0.026 0.000 1.128 270 L CA 0.842 55.661 54.840 -0.035 0.000 0.875 270 L CB 1.139 43.119 42.059 -0.133 0.000 1.171 270 L HN -0.005 nan 8.230 nan 0.000 0.463 271 S N 2.656 118.391 115.700 0.058 0.000 2.877 271 S HA 0.474 4.943 4.470 -0.002 0.000 0.230 271 S C 0.568 175.159 174.600 -0.015 0.000 0.999 271 S CA 0.367 58.606 58.200 0.065 0.000 0.866 271 S CB -0.088 63.219 63.200 0.178 0.000 0.819 271 S HN 0.770 nan 8.310 nan 0.000 0.607 272 G N 1.189 109.995 108.800 0.010 0.000 2.432 272 G HA2 0.669 4.628 3.960 -0.002 0.000 0.331 272 G HA3 0.669 4.628 3.960 -0.002 0.000 0.331 272 G C -1.775 172.992 174.900 -0.221 0.000 1.170 272 G CA -0.393 44.667 45.100 -0.067 0.000 0.943 272 G HN 0.426 nan 8.290 nan 0.000 0.483 273 L N 1.526 122.639 121.223 -0.184 0.000 2.493 273 L HA 0.426 4.764 4.340 -0.002 0.000 0.265 273 L C -1.581 175.225 176.870 -0.106 0.000 0.954 273 L CA -0.788 53.937 54.840 -0.192 0.000 0.844 273 L CB 2.476 44.484 42.059 -0.085 0.000 1.302 273 L HN 0.445 nan 8.230 nan 0.000 0.405 274 D N 5.974 126.309 120.400 -0.108 0.000 2.408 274 D HA 0.386 5.024 4.640 -0.002 0.000 0.243 274 D C -0.287 176.011 176.300 -0.005 0.000 1.075 274 D CA -0.321 53.674 54.000 -0.008 0.000 0.832 274 D CB 2.789 43.621 40.800 0.054 0.000 1.162 274 D HN 0.219 nan 8.370 nan 0.000 0.515 275 I N 3.284 123.853 120.570 -0.001 0.000 2.377 275 I HA 0.236 4.405 4.170 -0.002 0.000 0.282 275 I C 0.179 176.290 176.117 -0.010 0.000 1.091 275 I CA -0.262 61.027 61.300 -0.019 0.000 1.207 275 I CB -0.234 37.744 38.000 -0.036 0.000 1.429 275 I HN 0.169 nan 8.210 nan 0.000 0.491 276 M N 3.748 123.315 119.600 -0.055 0.000 2.644 276 M HA 0.441 4.920 4.480 -0.002 0.000 0.316 276 M C 0.695 176.946 176.300 -0.083 0.000 1.200 276 M CA -0.275 54.974 55.300 -0.086 0.000 0.944 276 M CB 1.715 34.191 32.600 -0.207 0.000 1.691 276 M HN 0.362 nan 8.290 nan 0.000 0.471 277 E N -0.797 119.387 120.200 -0.027 0.000 3.547 277 E HA -0.118 4.230 4.350 -0.002 0.000 0.309 277 E C -0.839 175.773 176.600 0.020 0.000 0.855 277 E CA 0.199 56.599 56.400 0.000 0.000 1.122 277 E CB -1.631 28.058 29.700 -0.020 0.000 1.569 277 E HN 0.556 nan 8.360 nan 0.000 0.429 278 V N 1.942 121.870 119.914 0.024 0.000 2.585 278 V HA 0.108 4.227 4.120 -0.002 0.000 0.296 278 V C 0.831 176.942 176.094 0.028 0.000 1.035 278 V CA 0.355 62.672 62.300 0.029 0.000 1.084 278 V CB 1.154 32.992 31.823 0.025 0.000 0.953 278 V HN 0.194 nan 8.190 nan 0.000 0.483 279 N N 6.204 124.920 118.700 0.026 0.000 2.675 279 N HA 0.322 5.061 4.740 -0.002 0.000 0.254 279 N C -2.217 173.304 175.510 0.018 0.000 1.224 279 N CA -1.596 51.467 53.050 0.021 0.000 0.777 279 N CB 2.198 40.696 38.487 0.018 0.000 1.256 279 N HN 0.190 nan 8.380 nan 0.000 0.531 280 P HA -0.131 nan 4.420 nan 0.000 0.221 280 P C 1.217 178.524 177.300 0.011 0.000 1.141 280 P CA 1.535 64.644 63.100 0.014 0.000 0.794 280 P CB 0.268 31.977 31.700 0.015 0.000 0.764 281 T N -4.249 110.311 114.554 0.010 0.000 3.035 281 T HA 0.043 4.391 4.350 -0.002 0.000 0.259 281 T C 1.469 176.173 174.700 0.006 0.000 1.078 281 T CA 0.367 62.472 62.100 0.007 0.000 1.132 281 T CB -1.005 67.867 68.868 0.006 0.000 0.900 281 T HN 0.051 nan 8.240 nan 0.000 0.480 282 L N 1.777 123.005 121.223 0.008 0.000 2.675 282 L HA 0.308 4.647 4.340 -0.002 0.000 0.239 282 L C 1.360 178.234 176.870 0.006 0.000 1.151 282 L CA -0.402 54.442 54.840 0.007 0.000 0.905 282 L CB -0.587 41.477 42.059 0.010 0.000 1.057 282 L HN 0.374 nan 8.230 nan 0.000 0.435 283 G N -0.131 108.672 108.800 0.005 0.000 2.349 283 G HA2 0.097 4.055 3.960 -0.002 0.000 0.281 283 G HA3 0.097 4.055 3.960 -0.002 0.000 0.281 283 G C 0.676 175.576 174.900 0.000 0.000 1.182 283 G CA -0.410 44.692 45.100 0.003 0.000 0.899 283 G HN 0.143 nan 8.290 nan 0.000 0.455 284 K N 0.449 120.847 120.400 -0.003 0.000 2.442 284 K HA -0.011 4.308 4.320 -0.002 0.000 0.198 284 K C 0.616 177.213 176.600 -0.005 0.000 1.042 284 K CA 1.107 57.391 56.287 -0.004 0.000 0.958 284 K CB 0.065 32.560 32.500 -0.007 0.000 0.766 284 K HN 0.703 nan 8.250 nan 0.000 0.474 285 T N -4.220 110.332 114.554 -0.005 0.000 3.012 285 T HA 0.177 4.526 4.350 -0.002 0.000 0.330 285 T C -2.664 172.034 174.700 -0.003 0.000 1.321 285 T CA -1.505 60.592 62.100 -0.005 0.000 1.067 285 T CB 1.841 70.705 68.868 -0.007 0.000 1.235 285 T HN -0.331 nan 8.240 nan 0.000 0.479 286 P HA -0.211 nan 4.420 nan 0.000 0.218 286 P C 1.469 178.767 177.300 -0.003 0.000 1.147 286 P CA 1.512 64.611 63.100 -0.002 0.000 0.827 286 P CB 0.229 31.928 31.700 -0.002 0.000 0.778 287 E N 0.751 120.948 120.200 -0.005 0.000 2.047 287 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 287 E C 1.733 178.329 176.600 -0.007 0.000 0.987 287 E CA 1.649 58.045 56.400 -0.007 0.000 0.799 287 E CB -1.121 28.574 29.700 -0.009 0.000 0.752 287 E HN 0.264 nan 8.360 nan 0.000 0.449 288 E N 0.022 120.218 120.200 -0.007 0.000 2.204 288 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 288 E C 2.125 178.727 176.600 0.002 0.000 0.990 288 E CA 1.246 57.643 56.400 -0.005 0.000 0.821 288 E CB 0.087 29.782 29.700 -0.008 0.000 0.750 288 E HN 0.219 nan 8.360 nan 0.000 0.477 289 V N 0.829 120.744 119.914 0.003 0.000 2.488 289 V HA -0.152 3.966 4.120 -0.002 0.000 0.246 289 V C 2.230 178.327 176.094 0.006 0.000 1.046 289 V CA 1.696 64.000 62.300 0.007 0.000 1.053 289 V CB -0.336 31.491 31.823 0.006 0.000 0.679 289 V HN 0.260 nan 8.190 nan 0.000 0.458 290 T N -0.419 114.135 114.554 0.001 0.000 2.770 290 T HA -0.150 4.199 4.350 -0.002 0.000 0.263 290 T C 2.048 176.745 174.700 -0.005 0.000 1.039 290 T CA 1.471 63.570 62.100 -0.002 0.000 1.142 290 T CB -0.151 68.713 68.868 -0.006 0.000 0.868 290 T HN 0.316 nan 8.240 nan 0.000 0.435 291 R N 0.504 121.000 120.500 -0.006 0.000 2.113 291 R HA -0.158 4.181 4.340 -0.002 0.000 0.231 291 R C 2.520 178.827 176.300 0.011 0.000 1.129 291 R CA 2.189 58.285 56.100 -0.008 0.000 0.915 291 R CB -0.878 29.422 30.300 0.000 0.000 0.837 291 R HN 0.316 nan 8.270 nan 0.000 0.430 292 T N 0.876 115.446 114.554 0.026 0.000 2.531 292 T HA -0.238 4.111 4.350 -0.002 0.000 0.261 292 T C 1.922 176.641 174.700 0.033 0.000 1.141 292 T CA 2.161 64.287 62.100 0.043 0.000 1.176 292 T CB -0.660 68.230 68.868 0.037 0.000 0.863 292 T HN 0.091 nan 8.240 nan 0.000 0.424 293 V N 2.294 122.220 119.914 0.019 0.000 2.220 293 V HA -0.339 3.779 4.120 -0.002 0.000 0.250 293 V C 2.270 178.370 176.094 0.010 0.000 1.056 293 V CA 2.346 64.653 62.300 0.012 0.000 1.016 293 V CB -1.044 30.784 31.823 0.008 0.000 0.639 293 V HN 0.577 nan 8.190 nan 0.000 0.446 294 N N 0.058 118.761 118.700 0.004 0.000 2.069 294 N HA -0.284 4.455 4.740 -0.002 0.000 0.196 294 N C 1.886 177.409 175.510 0.023 0.000 1.024 294 N CA 2.147 55.198 53.050 0.001 0.000 0.869 294 N CB -0.386 38.087 38.487 -0.022 0.000 1.035 294 N HN 0.757 nan 8.380 nan 0.000 0.434 295 T N -1.181 113.396 114.554 0.037 0.000 2.821 295 T HA 0.070 4.419 4.350 -0.002 0.000 0.267 295 T C 1.991 176.728 174.700 0.062 0.000 1.046 295 T CA 0.932 63.116 62.100 0.141 0.000 1.139 295 T CB -0.304 68.693 68.868 0.214 0.000 0.871 295 T HN 0.230 nan 8.240 nan 0.000 0.454 296 A N 1.316 124.140 122.820 0.007 0.000 1.883 296 A HA 0.000 4.319 4.320 -0.002 0.000 0.217 296 A C 2.653 180.193 177.584 -0.073 0.000 1.186 296 A CA 2.032 54.029 52.037 -0.067 0.000 0.624 296 A CB -1.250 17.727 19.000 -0.039 0.000 0.822 296 A HN 0.470 nan 8.150 nan 0.000 0.444 297 V N -0.186 119.713 119.914 -0.025 0.000 2.490 297 V HA -0.236 3.883 4.120 -0.002 0.000 0.250 297 V C 2.972 179.057 176.094 -0.016 0.000 1.061 297 V CA 1.823 64.114 62.300 -0.016 0.000 1.064 297 V CB -1.293 30.531 31.823 0.001 0.000 0.670 297 V HN 0.636 nan 8.190 nan 0.000 0.461 298 A N -0.096 122.728 122.820 0.007 0.000 1.898 298 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 298 A C 2.222 179.763 177.584 -0.071 0.000 1.181 298 A CA 1.580 53.631 52.037 0.022 0.000 0.620 298 A CB -0.436 18.668 19.000 0.174 0.000 0.819 298 A HN 0.486 nan 8.150 nan 0.000 0.442 299 L N -0.751 120.387 121.223 -0.141 0.000 1.994 299 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 299 L C 2.846 179.586 176.870 -0.217 0.000 1.071 299 L CA 1.894 56.580 54.840 -0.257 0.000 0.745 299 L CB -1.211 40.552 42.059 -0.493 0.000 0.892 299 L HN 0.356 nan 8.230 nan 0.000 0.431 300 T N 0.582 115.037 114.554 -0.166 0.000 2.635 300 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 300 T C 1.970 176.685 174.700 0.024 0.000 1.040 300 T CA 1.370 63.427 62.100 -0.072 0.000 1.156 300 T CB -0.354 68.522 68.868 0.013 0.000 0.863 300 T HN 0.198 nan 8.240 nan 0.000 0.430 301 L N 0.853 122.090 121.223 0.024 0.000 2.191 301 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 301 L C 2.864 179.715 176.870 -0.032 0.000 1.103 301 L CA 0.945 55.813 54.840 0.047 0.000 0.769 301 L CB -0.616 41.449 42.059 0.009 0.000 0.908 301 L HN 0.314 nan 8.230 nan 0.000 0.438 302 S N -0.353 115.284 115.700 -0.104 0.000 2.355 302 S HA -0.193 4.276 4.470 -0.002 0.000 0.222 302 S C 2.192 176.678 174.600 -0.189 0.000 1.031 302 S CA 1.493 59.598 58.200 -0.158 0.000 0.993 302 S CB -0.265 62.835 63.200 -0.167 0.000 0.859 302 S HN 0.571 nan 8.310 nan 0.000 0.453 303 C N 0.800 119.945 119.300 -0.260 0.000 2.403 303 C HA -0.017 4.442 4.460 -0.002 0.000 0.282 303 C C 1.497 176.203 174.990 -0.474 0.000 1.297 303 C CA 0.214 58.982 59.018 -0.416 0.000 1.785 303 C CB -1.971 25.341 27.740 -0.714 0.000 1.963 303 C HN 0.590 nan 8.230 nan 0.000 0.507 304 F N 0.808 120.713 119.950 -0.076 0.000 2.925 304 F HA 0.442 4.967 4.527 -0.004 0.000 0.302 304 F C 1.608 177.307 175.800 -0.169 0.000 1.189 304 F CA 0.201 58.117 58.000 -0.140 0.000 1.346 304 F CB -0.612 38.178 39.000 -0.349 0.000 0.954 304 F HN 0.321 nan 8.300 nan 0.000 0.506 305 G N -0.316 108.165 108.800 -0.532 0.000 2.175 305 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 305 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 305 G C 0.390 174.974 174.900 -0.526 0.000 0.982 305 G CA 0.060 44.492 45.100 -1.113 0.000 0.641 305 G HN 0.252 nan 8.290 nan 0.000 0.527 306 T N 2.349 116.735 114.554 -0.280 0.000 2.743 306 T HA 0.425 4.774 4.350 -0.002 0.000 0.290 306 T C 0.555 175.144 174.700 -0.185 0.000 0.908 306 T CA 0.366 62.363 62.100 -0.172 0.000 1.092 306 T CB 0.984 69.797 68.868 -0.091 0.000 0.882 306 T HN 0.371 nan 8.240 nan 0.000 0.531 307 K N 2.196 122.497 120.400 -0.165 0.000 2.118 307 K HA 0.323 4.642 4.320 -0.002 0.000 0.264 307 K C 1.327 177.885 176.600 -0.069 0.000 1.000 307 K CA -0.763 55.453 56.287 -0.119 0.000 0.929 307 K CB 1.098 33.543 32.500 -0.092 0.000 1.021 307 K HN 0.409 nan 8.250 nan 0.000 0.463 308 R N 1.159 121.629 120.500 -0.050 0.000 2.200 308 R HA -0.093 4.246 4.340 -0.002 0.000 0.208 308 R C 1.388 177.679 176.300 -0.015 0.000 1.033 308 R CA 1.017 57.099 56.100 -0.029 0.000 1.000 308 R CB 0.226 30.512 30.300 -0.023 0.000 0.906 308 R HN 0.695 nan 8.270 nan 0.000 0.462 309 E N -0.295 119.898 120.200 -0.012 0.000 2.482 309 E HA 0.088 4.437 4.350 -0.002 0.000 0.196 309 E C 0.488 177.084 176.600 -0.006 0.000 1.047 309 E CA 0.434 56.833 56.400 -0.002 0.000 0.869 309 E CB 0.295 30.000 29.700 0.008 0.000 0.836 309 E HN 0.183 nan 8.360 nan 0.000 0.520 310 G N -0.091 108.700 108.800 -0.015 0.000 2.612 310 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.686 310 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.686 310 G C -1.348 173.549 174.900 -0.006 0.000 1.274 310 G CA -0.452 44.639 45.100 -0.015 0.000 0.849 310 G HN 0.298 nan 8.290 nan 0.000 0.595 311 N N 0.037 118.736 118.700 -0.003 0.000 2.329 311 N HA 0.736 5.475 4.740 -0.002 0.000 0.282 311 N C -0.831 174.705 175.510 0.044 0.000 1.198 311 N CA -0.884 52.168 53.050 0.003 0.000 0.790 311 N CB 1.961 40.423 38.487 -0.042 0.000 1.579 311 N HN 0.938 nan 8.380 nan 0.000 0.475 312 H N -0.717 118.337 119.070 -0.027 0.000 2.974 312 H HA 0.409 4.964 4.556 -0.001 0.000 0.366 312 H C -1.420 173.972 175.328 0.108 0.000 1.155 312 H CA -0.777 55.270 56.048 -0.001 0.000 1.186 312 H CB 1.216 30.932 29.762 -0.076 0.000 1.799 312 H HN 0.337 nan 8.280 nan 0.000 0.541 313 K N 2.961 123.468 120.400 0.178 0.000 2.326 313 K HA 0.238 4.557 4.320 -0.002 0.000 0.275 313 K C -2.342 174.319 176.600 0.101 0.000 1.018 313 K CA -1.312 55.018 56.287 0.071 0.000 0.962 313 K CB 0.529 33.100 32.500 0.118 0.000 0.953 313 K HN 0.400 nan 8.250 nan 0.000 0.475 314 P HA 0.031 nan 4.420 nan 0.000 0.272 314 P C -0.790 176.560 177.300 0.084 0.000 1.240 314 P CA 0.066 63.200 63.100 0.057 0.000 0.791 314 P CB 0.538 32.238 31.700 -0.001 0.000 0.978 315 E N -2.789 117.468 120.200 0.095 0.000 3.799 315 E HA -0.181 4.168 4.350 -0.002 0.000 0.320 315 E C -0.516 176.102 176.600 0.029 0.000 0.760 315 E CA 1.079 57.511 56.400 0.052 0.000 1.153 315 E CB -1.884 27.829 29.700 0.021 0.000 1.589 315 E HN 0.455 nan 8.360 nan 0.000 0.448 316 T N 0.867 115.451 114.554 0.049 0.000 2.767 316 T HA 0.303 4.652 4.350 -0.002 0.000 0.284 316 T C -0.513 174.154 174.700 -0.055 0.000 0.973 316 T CA -0.564 61.488 62.100 -0.081 0.000 0.996 316 T CB 1.328 70.040 68.868 -0.259 0.000 0.927 316 T HN 0.046 nan 8.240 nan 0.000 0.456 317 D N 1.551 121.896 120.400 -0.093 0.000 2.428 317 D HA 0.226 4.865 4.640 -0.002 0.000 0.221 317 D C 0.039 176.300 176.300 -0.064 0.000 1.123 317 D CA -0.347 53.642 54.000 -0.018 0.000 0.869 317 D CB 0.324 41.117 40.800 -0.011 0.000 1.032 317 D HN 0.526 nan 8.370 nan 0.000 0.506 318 Y N 2.317 122.616 120.300 -0.001 0.000 2.578 318 Y HA 0.138 4.689 4.550 0.002 0.000 0.297 318 Y C 0.662 176.558 175.900 -0.007 0.000 1.176 318 Y CA 0.108 58.208 58.100 -0.001 0.000 1.315 318 Y CB 0.076 38.534 38.460 -0.005 0.000 1.031 318 Y HN 0.285 nan 8.280 nan 0.000 0.524 319 L N 0.000 121.287 121.223 0.106 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 319 L CA 0.000 54.875 54.840 0.059 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