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_B 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 -0.831 176.518 177.300 0.082 0.000 1.270 7 P CA -0.679 62.473 63.100 0.087 0.000 0.844 7 P CB 0.691 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 4.523 4.170 -0.035 0.000 0.291 8 I C 0.051 176.125 176.117 -0.071 0.000 1.014 8 I CA -0.806 60.427 61.300 -0.112 0.000 1.093 8 I CB 1.530 39.317 38.000 -0.355 0.000 1.267 8 I HN 0.416 nan 8.210 nan 0.000 0.431 9 E N 5.706 125.880 120.200 -0.043 0.000 2.141 9 E HA 0.488 4.817 4.350 -0.035 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 0.940 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 5.407 125.971 120.570 -0.010 0.000 2.416 10 I HA 0.233 4.382 4.170 -0.035 0.000 0.288 10 I C -0.202 175.923 176.117 0.013 0.000 1.051 10 I CA 0.139 61.437 61.300 -0.003 0.000 1.375 10 I CB 0.776 38.772 38.000 -0.006 0.000 1.407 10 I HN 0.577 nan 8.210 nan 0.000 0.516 11 I N 5.555 126.121 120.570 -0.007 0.000 2.418 11 I HA 0.407 4.556 4.170 -0.035 0.000 0.287 11 I C 0.587 176.706 176.117 0.004 0.000 1.008 11 I CA -0.629 60.641 61.300 -0.050 0.000 1.104 11 I CB 1.725 39.649 38.000 -0.126 0.000 1.264 11 I HN 0.657 nan 8.210 nan 0.000 0.438 12 G N 4.385 113.197 108.800 0.021 0.000 2.380 12 G HA2 0.493 4.432 3.960 -0.035 0.000 0.262 12 G HA3 0.493 4.432 3.960 -0.035 0.000 0.262 12 G C -0.035 174.921 174.900 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 4.831 127.756 122.820 0.175 0.000 3.297 13 A HA 0.583 4.881 4.320 -0.035 0.000 0.304 13 A C -2.176 175.666 177.584 0.430 0.000 0.963 13 A CA -1.133 51.119 52.037 0.359 0.000 0.935 13 A CB 1.061 20.230 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 1.965 122.046 119.950 0.219 0.000 2.561 15 F HA 0.447 4.944 4.527 -0.050 0.000 0.321 15 F C 1.016 176.833 175.800 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 41.176 39.000 -0.237 0.000 1.215 15 F HN 0.098 nan 8.300 nan 0.000 0.471 16 S N 1.046 116.284 115.700 -0.769 0.000 2.700 16 S HA 0.130 4.578 4.470 -0.035 0.000 0.272 16 S C 0.963 175.230 174.600 -0.554 0.000 1.052 16 S CA -0.342 57.590 58.200 -0.448 0.000 1.317 16 S CB -0.036 63.028 63.200 -0.227 0.000 1.212 16 S HN 0.535 nan 8.310 nan 0.000 0.675 17 K N 2.291 122.038 120.400 -1.088 0.000 2.360 17 K HA 0.173 4.472 4.320 -0.035 0.000 0.201 17 K C 1.863 178.364 176.600 -0.165 0.000 1.046 17 K CA 1.166 57.134 56.287 -0.532 0.000 0.940 17 K CB -0.893 31.349 32.500 -0.430 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 3.753 3.960 -0.035 0.000 0.218 18 G HA3 -0.186 3.753 3.960 -0.035 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 -2.111 117.676 119.800 -0.023 0.000 2.648 19 Q HA 0.469 4.788 4.340 -0.035 0.000 0.300 19 Q C -2.593 173.387 176.000 -0.034 0.000 0.954 19 Q CA -1.454 54.340 55.803 -0.016 0.000 0.757 19 Q CB 1.327 30.060 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 4.767 4.340 -0.035 0.000 0.339 21 R C 0.675 176.960 176.300 -0.024 0.000 1.020 21 R CA -0.439 55.651 56.100 -0.018 0.000 0.864 21 R CB 0.912 31.207 30.300 -0.010 0.000 1.105 21 R HN 0.007 nan 8.270 nan 0.000 0.463 22 G N 0.883 109.670 108.800 -0.023 0.000 2.313 22 G HA2 0.339 4.278 3.960 -0.035 0.000 0.250 22 G HA3 0.339 4.278 3.960 -0.035 0.000 0.250 22 G C 0.729 175.620 174.900 -0.014 0.000 1.281 22 G CA 0.587 45.673 45.100 -0.025 0.000 0.917 22 G HN 0.763 nan 8.290 nan 0.000 0.501 23 G N 0.470 109.262 108.800 -0.013 0.000 3.967 23 G HA2 -0.123 3.816 3.960 -0.035 0.000 0.210 23 G HA3 -0.123 3.816 3.960 -0.035 0.000 0.210 23 G C 1.473 176.378 174.900 0.009 0.000 1.127 23 G CA 0.808 45.908 45.100 0.000 0.000 0.887 23 G HN 1.475 nan 8.290 nan 0.000 0.367 24 V N 1.621 121.539 119.914 0.007 0.000 2.636 24 V HA -0.165 3.934 4.120 -0.035 0.000 0.258 24 V C 2.653 178.775 176.094 0.048 0.000 1.092 24 V CA 2.755 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 4.023 4.350 -0.035 0.000 0.193 25 E C 1.962 178.608 176.600 0.077 0.000 0.989 25 E CA 1.901 58.351 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 0.674 nan 8.360 nan 0.000 0.452 26 K N 0.848 121.277 120.400 0.049 0.000 2.442 26 K HA -0.039 4.260 4.320 -0.035 0.000 0.198 26 K C 2.038 178.662 176.600 0.041 0.000 1.044 26 K CA 0.657 56.968 56.287 0.040 0.000 0.948 26 K CB -0.417 32.099 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 3.688 3.960 -0.035 0.000 0.217 27 G HA3 -0.251 3.688 3.960 -0.035 0.000 0.217 27 G C -1.020 173.905 174.900 0.042 0.000 1.267 27 G CA 0.815 45.941 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 2.222 65.350 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 -0.448 122.392 122.820 0.034 0.000 1.930 29 A HA -0.076 4.223 4.320 -0.035 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 -0.346 122.486 122.820 0.020 0.000 1.898 30 A HA 0.043 4.342 4.320 -0.035 0.000 0.216 30 A C 2.164 179.756 177.584 0.013 0.000 1.181 30 A CA 1.340 53.386 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 4.154 4.340 -0.035 0.000 0.207 31 L C 2.920 179.795 176.870 0.008 0.000 1.078 31 L CA 1.260 56.106 54.840 0.010 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 4.115 4.340 -0.035 0.000 0.234 32 R C 2.322 178.625 176.300 0.005 0.000 1.134 32 R CA 1.341 57.445 56.100 0.007 0.000 0.952 32 R CB -0.300 30.006 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 4.163 4.320 -0.035 0.000 0.209 33 K C 1.702 178.304 176.600 0.004 0.000 1.048 33 K CA 1.798 58.088 56.287 0.005 0.000 0.926 33 K CB -0.424 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 -0.703 122.119 122.820 0.004 0.000 2.225 34 A HA 0.147 4.446 4.320 -0.035 0.000 0.215 34 A C 1.293 178.878 177.584 0.002 0.000 1.164 34 A CA 1.191 53.230 52.037 0.003 0.000 0.710 34 A CB -0.791 18.210 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 3.747 3.960 -0.035 0.000 0.211 35 G HA3 -0.192 3.747 3.960 -0.035 0.000 0.211 35 G C 0.551 175.450 174.900 -0.002 0.000 1.013 35 G CA 0.403 45.502 45.100 -0.000 0.000 0.705 35 G HN 0.702 nan 8.290 nan 0.000 0.508 36 L N 0.400 121.621 121.223 -0.002 0.000 1.994 36 L HA 0.049 4.368 4.340 -0.035 0.000 0.208 36 L C 2.833 179.694 176.870 -0.014 0.000 1.071 36 L CA 2.847 57.684 54.840 -0.005 0.000 0.745 36 L CB -0.826 41.232 42.059 -0.002 0.000 0.892 36 L HN 0.320 nan 8.230 nan 0.000 0.431 37 V N -0.335 119.570 119.914 -0.016 0.000 2.343 37 V HA -0.243 3.856 4.120 -0.035 0.000 0.247 37 V C 2.549 178.628 176.094 -0.025 0.000 1.051 37 V CA 1.746 64.031 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 0.354 120.546 120.200 -0.015 0.000 2.047 38 E HA -0.156 4.173 4.350 -0.035 0.000 0.191 38 E C 2.198 178.793 176.600 -0.010 0.000 0.987 38 E CA 1.075 57.468 56.400 -0.011 0.000 0.799 38 E CB -0.343 29.354 29.700 -0.005 0.000 0.752 38 E HN 0.523 nan 8.360 nan 0.000 0.449 39 K N 0.338 120.733 120.400 -0.008 0.000 2.063 39 K HA -0.127 4.172 4.320 -0.035 0.000 0.208 39 K C 2.174 178.769 176.600 -0.008 0.000 1.048 39 K CA 1.049 57.334 56.287 -0.004 0.000 0.928 39 K CB -0.305 32.195 32.500 -0.000 0.000 0.713 39 K HN 0.077 nan 8.250 nan 0.000 0.442 40 L N 1.229 122.437 121.223 -0.026 0.000 1.970 40 L HA -0.275 4.044 4.340 -0.035 0.000 0.212 40 L C 2.357 179.206 176.870 -0.035 0.000 1.071 40 L CA 1.581 56.389 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 0.080 120.462 120.400 -0.031 0.000 2.097 41 K HA -0.294 4.005 4.320 -0.035 0.000 0.214 41 K C 1.774 178.380 176.600 0.011 0.000 1.052 41 K CA 2.179 58.459 56.287 -0.011 0.000 0.932 41 K CB -0.292 32.202 32.500 -0.010 0.000 0.716 41 K HN 0.372 nan 8.250 nan 0.000 0.455 42 E N 0.465 120.671 120.200 0.011 0.000 2.448 42 E HA -0.117 4.212 4.350 -0.035 0.000 0.203 42 E C 0.758 177.379 176.600 0.035 0.000 1.046 42 E CA 0.978 57.390 56.400 0.021 0.000 0.871 42 E CB -0.262 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 4.390 4.350 -0.035 0.000 0.277 43 T C 1.001 175.779 174.700 0.130 0.000 0.973 43 T CA -0.625 61.536 62.100 0.103 0.000 0.949 43 T CB 1.140 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 -0.756 119.557 120.200 0.188 0.000 2.485 44 E HA 0.044 4.373 4.350 -0.035 0.000 0.194 44 E C -0.855 175.725 176.600 -0.032 0.000 1.098 44 E CA -0.164 56.276 56.400 0.067 0.000 0.878 44 E CB -0.324 29.384 29.700 0.013 0.000 0.939 44 E HN 0.629 nan 8.360 nan 0.000 0.503 45 Y N 0.566 120.863 120.300 -0.004 0.000 2.487 45 Y HA 0.326 4.856 4.550 -0.034 0.000 0.337 45 Y C 0.482 176.345 175.900 -0.061 0.000 1.076 45 Y CA -1.469 56.610 58.100 -0.034 0.000 1.115 45 Y CB 1.114 39.522 38.460 -0.087 0.000 1.235 45 Y HN -0.083 nan 8.280 nan 0.000 0.468 46 N N 0.832 119.583 118.700 0.086 0.000 2.499 46 N HA 0.423 5.142 4.740 -0.035 0.000 0.281 46 N C -1.513 174.002 175.510 0.009 0.000 1.098 46 N CA -0.026 53.041 53.050 0.029 0.000 0.979 46 N CB 1.433 39.927 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 4.576 4.120 -0.035 0.000 0.302 47 V C 0.099 176.175 176.094 -0.030 0.000 1.035 47 V CA -0.801 61.469 62.300 -0.050 0.000 0.873 47 V CB 2.077 33.853 31.823 -0.079 0.000 0.992 47 V HN 0.570 nan 8.190 nan 0.000 0.428 48 R N 2.223 122.708 120.500 -0.025 0.000 2.513 48 R HA 0.402 4.721 4.340 -0.035 0.000 0.301 48 R C -1.573 174.731 176.300 0.007 0.000 0.968 48 R CA -0.595 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 2.488 122.894 120.400 0.010 0.000 2.428 49 D HA 0.023 4.641 4.640 -0.035 0.000 0.221 49 D C 0.617 176.954 176.300 0.061 0.000 1.123 49 D CA -0.059 53.958 54.000 0.028 0.000 0.869 49 D CB 0.709 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 4.628 4.556 -0.033 0.000 0.272 50 H C 0.850 176.162 175.328 -0.026 0.000 1.005 50 H CA 1.329 57.365 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 0.758 109.646 108.800 0.147 0.000 2.725 51 G HA2 -0.223 3.716 3.960 -0.035 0.000 0.220 51 G HA3 -0.223 3.716 3.960 -0.035 0.000 0.220 51 G C -1.278 173.686 174.900 0.107 0.000 1.357 51 G CA -0.109 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 5.200 4.640 -0.035 0.000 0.246 52 D C 1.026 177.278 176.300 -0.080 0.000 1.050 52 D CA -0.338 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 4.739 4.340 -0.035 0.000 0.264 53 L C 0.609 177.110 176.870 -0.615 0.000 1.199 53 L CA -0.562 54.049 54.840 -0.381 0.000 0.818 53 L CB 0.469 42.221 42.059 -0.513 0.000 1.102 53 L HN 0.339 nan 8.230 nan 0.000 0.473 54 A N 2.273 124.786 122.820 -0.512 0.000 2.267 54 A HA 0.624 4.923 4.320 -0.035 0.000 0.315 54 A C -0.946 176.410 177.584 -0.380 0.000 1.297 54 A CA -0.433 51.377 52.037 -0.377 0.000 0.865 54 A CB 0.009 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 2.752 122.739 119.950 0.060 0.000 2.421 55 F HA 0.364 4.877 4.527 -0.023 0.000 0.358 55 F C 0.818 176.658 175.800 0.067 0.000 1.115 55 F CA -0.840 57.198 58.000 0.062 0.000 1.160 55 F CB 1.211 40.300 39.000 0.149 0.000 1.123 55 F HN 0.433 nan 8.300 nan 0.000 0.508 56 V N 0.506 120.541 119.914 0.202 0.000 2.479 56 V HA 0.163 4.262 4.120 -0.035 0.000 0.281 56 V C 0.202 176.381 176.094 0.142 0.000 1.031 56 V CA -0.645 61.730 62.300 0.125 0.000 1.038 56 V CB 0.642 32.506 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 4.835 4.640 -0.035 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 0.081 0.000 2.450 58 V HA 0.069 4.167 4.120 -0.035 0.000 0.281 58 V C -1.537 174.592 176.094 0.058 0.000 1.019 58 V CA -0.949 61.387 62.300 0.060 0.000 1.062 58 V CB 0.447 32.303 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 0.092 177.419 177.300 0.045 0.000 1.230 59 P CA -0.191 62.935 63.100 0.044 0.000 0.776 59 P CB 0.452 32.174 31.700 0.037 0.000 0.888 60 N N 1.353 120.080 118.700 0.045 0.000 2.746 60 N HA -0.185 4.534 4.740 -0.035 0.000 0.250 60 N C -0.571 174.974 175.510 0.058 0.000 1.055 60 N CA 0.527 53.606 53.050 0.047 0.000 0.699 60 N CB -1.813 36.700 38.487 0.042 0.000 0.919 60 N HN 0.415 nan 8.380 nan 0.000 0.548 61 D N 0.290 120.729 120.400 0.065 0.000 2.688 61 D HA 0.159 4.778 4.640 -0.035 0.000 0.228 61 D C -0.476 175.878 176.300 0.091 0.000 1.116 61 D CA 0.047 54.096 54.000 0.081 0.000 1.023 61 D CB -0.419 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 2.387 118.142 115.700 0.091 0.000 2.563 62 S HA 0.136 4.585 4.470 -0.035 0.000 0.284 62 S C -2.162 172.515 174.600 0.128 0.000 1.331 62 S CA -0.900 57.357 58.200 0.094 0.000 1.047 62 S CB 0.564 63.816 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 -0.663 176.752 177.300 0.191 0.000 1.205 63 P CA -0.194 62.992 63.100 0.144 0.000 0.765 63 P CB 0.166 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 4.631 4.527 -0.049 0.000 0.354 64 F C 1.266 177.112 175.800 0.077 0.000 1.192 64 F CA 0.398 58.455 58.000 0.095 0.000 1.173 64 F CB -0.713 38.367 39.000 0.133 0.000 1.402 64 F HN 0.516 nan 8.300 nan 0.000 0.595 65 Q N 2.015 121.678 119.800 -0.229 0.000 1.885 65 Q HA -0.377 3.942 4.340 -0.035 0.000 0.356 65 Q C 1.241 177.205 176.000 -0.060 0.000 0.719 65 Q CA 2.289 57.958 55.803 -0.222 0.000 0.957 65 Q CB -1.436 27.070 28.738 -0.385 0.000 2.506 65 Q HN 0.659 nan 8.270 nan 0.000 0.741 66 I N 0.478 121.032 120.570 -0.027 0.000 2.364 66 I HA -0.024 4.125 4.170 -0.035 0.000 0.241 66 I C 0.662 176.827 176.117 0.081 0.000 1.082 66 I CA 0.411 61.725 61.300 0.024 0.000 1.401 66 I CB 0.354 38.363 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 3.892 4.120 -0.035 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 0.283 nan 8.190 nan 0.000 0.494 68 K N 4.411 124.891 120.400 0.133 0.000 2.110 68 K HA 0.375 4.674 4.320 -0.035 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 33.138 32.500 0.074 0.000 1.060 68 K HN 0.695 nan 8.250 nan 0.000 0.448 69 N N 1.493 120.271 118.700 0.130 0.000 2.707 69 N HA -0.145 4.574 4.740 -0.035 0.000 0.253 69 N C -1.870 173.752 175.510 0.187 0.000 0.998 69 N CA 0.328 53.460 53.050 0.136 0.000 0.751 69 N CB -0.867 37.683 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 0.084 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 -0.059 4.259 4.340 -0.035 0.000 0.234 71 R C 2.786 179.084 176.300 -0.004 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 0.478 116.223 115.700 0.076 0.000 2.359 72 S HA -0.146 4.303 4.470 -0.035 0.000 0.223 72 S C 2.141 176.805 174.600 0.106 0.000 1.039 72 S CA 1.584 59.865 58.200 0.134 0.000 1.042 72 S CB -0.245 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 3.965 4.120 -0.035 0.000 0.246 73 V C 2.619 178.538 176.094 -0.292 0.000 1.049 73 V CA 1.914 64.234 62.300 0.035 0.000 1.024 73 V CB -1.542 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 -0.361 3.578 3.960 -0.035 0.000 0.217 74 G HA3 -0.361 3.578 3.960 -0.035 0.000 0.217 74 G C 1.601 176.380 174.900 -0.201 0.000 1.168 74 G CA 1.388 45.960 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 4.427 4.320 -0.035 0.000 0.208 75 K C 2.747 179.205 176.600 -0.237 0.000 1.048 75 K CA 1.649 57.823 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 0.184 nan 8.250 nan 0.000 0.439 76 A N 1.282 123.909 122.820 -0.322 0.000 1.873 76 A HA -0.242 4.056 4.320 -0.035 0.000 0.218 76 A C 2.084 179.421 177.584 -0.411 0.000 1.193 76 A CA 2.095 53.816 52.037 -0.526 0.000 0.629 76 A CB -0.902 17.173 19.000 -1.542 0.000 0.826 76 A HN 0.464 nan 8.150 nan 0.000 0.447 77 N N -0.540 117.952 118.700 -0.347 0.000 2.069 77 N HA -0.197 4.522 4.740 -0.035 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 4.037 4.350 -0.035 0.000 0.200 78 E C 1.991 178.191 176.600 -0.666 0.000 1.012 78 E CA 1.617 57.154 56.400 -1.439 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 -0.109 119.477 119.800 -0.356 0.000 2.061 79 Q HA -0.213 4.106 4.340 -0.035 0.000 0.204 79 Q C 2.341 178.281 176.000 -0.101 0.000 0.984 79 Q CA 1.620 57.327 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 4.201 4.340 -0.035 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 -0.758 122.031 122.820 -0.052 0.000 2.024 81 A HA -0.137 4.162 4.320 -0.035 0.000 0.220 81 A C 2.407 179.977 177.584 -0.023 0.000 1.164 81 A CA 1.855 53.897 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 -0.615 122.151 122.820 -0.090 0.000 1.872 82 A HA 0.060 4.358 4.320 -0.035 0.000 0.214 82 A C 2.213 179.781 177.584 -0.027 0.000 1.187 82 A CA 1.686 53.684 52.037 -0.064 0.000 0.614 82 A CB -0.828 18.114 19.000 -0.096 0.000 0.826 82 A HN 0.395 nan 8.150 nan 0.000 0.442 83 V N -0.392 119.499 119.914 -0.037 0.000 2.307 83 V HA -0.196 3.903 4.120 -0.035 0.000 0.245 83 V C 2.553 178.625 176.094 -0.036 0.000 1.045 83 V CA 1.813 64.087 62.300 -0.043 0.000 1.024 83 V CB -0.932 30.810 31.823 -0.134 0.000 0.651 83 V HN 0.335 nan 8.190 nan 0.000 0.449 84 V N 0.609 120.511 119.914 -0.021 0.000 2.255 84 V HA -0.305 3.794 4.120 -0.035 0.000 0.247 84 V C 2.813 178.930 176.094 0.037 0.000 1.051 84 V CA 2.221 64.528 62.300 0.012 0.000 1.018 84 V CB -1.298 30.560 31.823 0.057 0.000 0.641 84 V HN 0.555 nan 8.190 nan 0.000 0.445 85 A N -0.278 122.573 122.820 0.050 0.000 1.903 85 A HA -0.336 3.963 4.320 -0.035 0.000 0.219 85 A C 2.180 179.788 177.584 0.041 0.000 1.191 85 A CA 2.444 54.517 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 -0.394 119.824 120.200 0.029 0.000 2.051 86 E HA -0.157 4.172 4.350 -0.035 0.000 0.192 86 E C 2.288 178.911 176.600 0.038 0.000 0.991 86 E CA 2.353 58.771 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 -1.802 112.775 114.554 0.040 0.000 2.812 87 T HA -0.104 4.225 4.350 -0.035 0.000 0.264 87 T C 1.839 176.569 174.700 0.050 0.000 1.042 87 T CA 0.802 62.929 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 1.328 121.159 119.800 0.052 0.000 2.112 88 Q HA -0.111 4.208 4.340 -0.035 0.000 0.206 88 Q C 2.319 178.363 176.000 0.073 0.000 0.987 88 Q CA 1.660 57.516 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 0.775 121.197 120.400 0.037 0.000 2.032 89 K HA -0.163 4.135 4.320 -0.035 0.000 0.209 89 K C 1.055 177.670 176.600 0.026 0.000 1.048 89 K CA 1.680 57.974 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 -0.214 118.508 118.700 0.037 0.000 2.567 90 N HA 0.028 4.747 4.740 -0.035 0.000 0.195 90 N C 0.396 175.938 175.510 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 38.854 38.487 0.038 0.000 1.007 90 N HN 0.443 nan 8.380 nan 0.000 0.450 91 G N 1.121 109.965 108.800 0.074 0.000 2.249 91 G HA2 -0.311 3.628 3.960 -0.035 0.000 0.273 91 G HA3 -0.311 3.628 3.960 -0.035 0.000 0.273 91 G C 0.192 175.154 174.900 0.102 0.000 1.036 91 G CA 0.846 46.009 45.100 0.106 0.000 0.824 91 G HN 0.472 nan 8.290 nan 0.000 0.504 92 T N -1.964 112.644 114.554 0.090 0.000 2.895 92 T HA 0.722 5.050 4.350 -0.035 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 3.721 124.347 120.570 0.095 0.000 2.379 93 I HA 0.200 4.349 4.170 -0.035 0.000 0.290 93 I C 1.056 177.207 176.117 0.057 0.000 1.063 93 I CA -0.417 60.940 61.300 0.095 0.000 1.351 93 I CB 0.884 39.002 38.000 0.196 0.000 1.410 93 I HN 0.855 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 5.027 4.470 -0.035 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 2.685 122.625 119.914 0.043 0.000 2.445 95 V HA 0.252 4.351 4.120 -0.035 0.000 0.283 95 V C -0.609 175.510 176.094 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 0.296 4.395 4.120 -0.035 0.000 0.261 96 V C 0.313 176.445 176.094 0.063 0.000 1.055 96 V CA -0.260 62.078 62.300 0.063 0.000 0.930 96 V CB 0.811 32.693 31.823 0.098 0.000 1.031 96 V HN 0.628 nan 8.190 nan 0.000 0.479 97 L N 5.185 126.444 121.223 0.059 0.000 2.369 97 L HA 0.472 4.790 4.340 -0.035 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 0.693 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 4.380 3.960 -0.035 0.000 0.271 98 G HA3 0.441 4.380 3.960 -0.035 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 0.118 0.000 0.859 98 G HN 0.777 nan 8.290 nan 0.000 0.542 99 G N 0.805 109.703 108.800 0.163 0.000 1.851 99 G HA2 0.025 3.964 3.960 -0.035 0.000 0.924 99 G HA3 0.025 3.964 3.960 -0.035 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 4.791 4.640 -0.035 0.000 0.247 100 D C 1.152 177.580 176.300 0.213 0.000 1.138 100 D CA -0.224 53.857 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 0.523 nan 8.370 nan 0.000 0.458 101 H N -0.368 118.772 119.070 0.115 0.000 2.422 101 H HA -0.207 4.330 4.556 -0.032 0.000 0.298 101 H C 1.999 177.431 175.328 0.173 0.000 1.098 101 H CA 1.264 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 0.558 nan 8.280 nan 0.000 0.523 102 S N 0.501 116.366 115.700 0.275 0.000 2.421 102 S HA -0.278 4.171 4.470 -0.035 0.000 0.239 102 S C 1.879 176.575 174.600 0.159 0.000 1.054 102 S CA 1.723 60.029 58.200 0.177 0.000 1.035 102 S CB -0.425 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 1.031 120.740 119.600 0.181 0.000 2.659 103 M HA 0.202 4.661 4.480 -0.035 0.000 0.243 103 M C 2.397 178.804 176.300 0.177 0.000 1.111 103 M CA 0.818 56.186 55.300 0.114 0.000 1.070 103 M CB -1.028 31.612 32.600 0.066 0.000 1.525 103 M HN 0.581 nan 8.290 nan 0.000 0.517 104 A N 1.425 124.386 122.820 0.234 0.000 1.969 104 A HA -0.099 4.200 4.320 -0.035 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 -0.560 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 3.840 4.170 -0.035 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 -0.820 108.169 108.800 0.314 0.000 2.471 106 G HA2 -0.219 3.720 3.960 -0.035 0.000 0.219 106 G HA3 -0.219 3.720 3.960 -0.035 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 -0.294 115.521 115.700 0.192 0.000 2.453 107 S HA 0.085 4.534 4.470 -0.035 0.000 0.231 107 S C 2.209 176.902 174.600 0.155 0.000 1.005 107 S CA 0.472 58.786 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 0.138 120.740 120.570 0.053 0.000 2.628 108 I HA 0.001 4.150 4.170 -0.035 0.000 0.255 108 I C 2.541 178.693 176.117 0.060 0.000 1.119 108 I CA 0.342 61.563 61.300 -0.133 0.000 1.448 108 I CB -0.540 37.351 38.000 -0.182 0.000 1.133 108 I HN 0.208 nan 8.210 nan 0.000 0.438 109 S N 1.313 117.096 115.700 0.139 0.000 2.377 109 S HA -0.221 4.228 4.470 -0.035 0.000 0.224 109 S C 2.155 176.867 174.600 0.187 0.000 1.042 109 S CA 1.980 60.295 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 0.331 109.245 108.800 0.191 0.000 2.476 110 G HA2 -0.317 3.622 3.960 -0.035 0.000 0.218 110 G HA3 -0.317 3.622 3.960 -0.035 0.000 0.218 110 G C 1.155 176.175 174.900 0.200 0.000 1.164 110 G CA 1.469 46.664 45.100 0.158 0.000 0.768 110 G HN 0.709 nan 8.290 nan 0.000 0.560 111 H N 0.641 119.770 119.070 0.098 0.000 2.290 111 H HA -0.068 4.465 4.556 -0.037 0.000 0.298 111 H C 2.881 178.287 175.328 0.130 0.000 1.087 111 H CA 1.070 57.199 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 1.119 124.014 122.820 0.124 0.000 1.978 112 A HA -0.197 4.102 4.320 -0.035 0.000 0.220 112 A C 2.390 180.017 177.584 0.071 0.000 1.170 112 A CA 1.439 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 -0.820 119.738 120.500 0.098 0.000 2.083 113 R HA -0.119 4.200 4.340 -0.035 0.000 0.237 113 R C 1.926 178.246 176.300 0.034 0.000 1.137 113 R CA 1.760 57.903 56.100 0.071 0.000 0.951 113 R CB -0.477 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 -0.788 119.147 119.914 0.034 0.000 2.725 114 V HA -0.084 4.015 4.120 -0.035 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 4.802 4.556 -0.036 0.000 0.257 115 H C -1.845 173.464 175.328 -0.032 0.000 1.269 115 H CA -1.567 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 0.186 177.498 177.300 0.021 0.000 1.153 116 P CA 0.929 64.048 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 0.021 120.443 120.400 0.036 0.000 2.587 117 D HA 0.117 4.736 4.640 -0.035 0.000 0.233 117 D C 0.602 176.903 176.300 0.002 0.000 1.213 117 D CA -0.601 53.410 54.000 0.018 0.000 0.827 117 D CB -0.772 40.043 40.800 0.026 0.000 1.006 117 D HN 0.097 nan 8.370 nan 0.000 0.490 118 L N -0.014 121.190 121.223 -0.032 0.000 2.436 118 L HA 0.484 4.803 4.340 -0.035 0.000 0.265 118 L C 0.463 177.321 176.870 -0.019 0.000 1.168 118 L CA -1.713 53.084 54.840 -0.071 0.000 0.815 118 L CB 0.241 42.150 42.059 -0.249 0.000 1.109 118 L HN 0.176 nan 8.230 nan 0.000 0.462 119 C N 0.212 119.526 119.300 0.023 0.000 2.401 119 C HA 0.961 5.400 4.460 -0.035 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 1.154 28.945 27.740 0.085 0.000 2.344 119 C HN 0.750 nan 8.230 nan 0.000 0.525 120 V N 2.076 122.071 119.914 0.134 0.000 2.577 120 V HA 0.433 4.532 4.120 -0.035 0.000 0.303 120 V C -0.366 175.825 176.094 0.161 0.000 1.042 120 V CA -0.242 62.173 62.300 0.192 0.000 0.872 120 V CB 1.524 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 4.451 125.107 120.570 0.144 0.000 2.330 121 I HA 0.259 4.408 4.170 -0.035 0.000 0.286 121 I C -0.567 175.614 176.117 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 38.871 38.000 0.007 0.000 1.358 121 I HN 0.648 nan 8.210 nan 0.000 0.467 122 W N 8.374 129.617 121.300 -0.094 0.000 2.317 122 W HA 0.401 5.037 4.660 -0.040 0.000 0.327 122 W C -1.140 175.361 176.519 -0.031 0.000 1.036 122 W CA -0.475 56.822 57.345 -0.080 0.000 1.419 122 W CB 1.270 30.547 29.460 -0.305 0.000 1.253 122 W HN 0.109 nan 8.180 nan 0.000 0.392 123 V N 7.022 126.801 119.914 -0.225 0.000 2.368 123 V HA 0.279 4.378 4.120 -0.035 0.000 0.266 123 V C 0.109 176.007 176.094 -0.328 0.000 1.045 123 V CA 0.121 62.196 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 3.156 123.567 120.400 0.018 0.000 2.713 124 D HA 0.569 5.188 4.640 -0.035 0.000 0.306 124 D C 0.112 176.509 176.300 0.162 0.000 1.299 124 D CA 0.110 54.224 54.000 0.191 0.000 0.823 124 D CB 2.466 43.617 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 4.588 4.320 -0.035 0.000 0.228 125 A C -0.285 177.077 177.584 -0.371 0.000 1.217 125 A CA 0.436 52.367 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 -1.812 117.328 119.070 0.117 0.000 2.747 126 H HA 0.458 5.000 4.556 -0.023 0.000 0.371 126 H C 1.251 176.620 175.328 0.070 0.000 1.161 126 H CA 0.026 56.112 56.048 0.063 0.000 1.167 126 H CB 1.185 31.005 29.762 0.096 0.000 1.732 126 H HN 0.084 nan 8.280 nan 0.000 0.544 127 T N -2.442 112.088 114.554 -0.040 0.000 2.896 127 T HA -0.080 4.249 4.350 -0.035 0.000 0.263 127 T C 0.177 174.838 174.700 -0.066 0.000 1.050 127 T CA 0.753 62.636 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 4.477 4.640 -0.035 0.000 0.228 128 D C 0.083 176.323 176.300 -0.100 0.000 1.147 128 D CA 0.539 54.547 54.000 0.014 0.000 0.757 128 D CB -1.760 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 -0.419 120.083 120.570 -0.112 0.000 3.816 129 I HA 0.019 4.168 4.170 -0.035 0.000 0.334 129 I C 0.182 176.232 176.117 -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 2.029 120.672 118.700 -0.095 0.000 2.513 130 N HA 0.098 4.817 4.740 -0.035 0.000 0.268 130 N C 0.087 175.503 175.510 -0.156 0.000 1.180 130 N CA 0.346 53.337 53.050 -0.097 0.000 0.948 130 N CB 1.165 39.614 38.487 -0.062 0.000 1.083 130 N HN 0.280 nan 8.380 nan 0.000 0.455 131 T N -0.245 114.175 114.554 -0.222 0.000 2.927 131 T HA 0.353 4.682 4.350 -0.035 0.000 0.281 131 T C -1.849 172.695 174.700 -0.260 0.000 0.998 131 T CA -1.795 60.035 62.100 -0.449 0.000 1.019 131 T CB 1.761 70.263 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 0.030 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 4.371 4.340 -0.035 0.000 0.219 133 L C 2.099 178.951 176.870 -0.030 0.000 1.088 133 L CA 1.401 56.242 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 -4.501 110.021 114.554 -0.053 0.000 3.037 134 T HA 0.019 4.348 4.350 -0.035 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 1.479 116.012 114.554 -0.034 0.000 2.928 135 T HA 0.262 4.591 4.350 -0.035 0.000 0.305 135 T C 1.069 175.762 174.700 -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 1.675 117.369 115.700 -0.010 0.000 2.446 136 S HA 0.092 4.541 4.470 -0.035 0.000 0.225 136 S C 1.237 175.836 174.600 -0.002 0.000 1.016 136 S CA 0.275 58.470 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 -0.230 115.471 115.700 0.001 0.000 2.600 137 S HA 0.664 5.113 4.470 -0.035 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 1.568 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 0.328 109.143 108.800 0.025 0.000 2.956 138 G HA2 0.074 4.013 3.960 -0.035 0.000 0.207 138 G HA3 0.074 4.013 3.960 -0.035 0.000 0.207 138 G C 0.011 174.937 174.900 0.044 0.000 1.162 138 G CA -0.596 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 0.851 119.566 118.700 0.025 0.000 2.427 139 N HA 0.129 4.848 4.740 -0.035 0.000 0.269 139 N C 0.829 176.345 175.510 0.010 0.000 1.235 139 N CA -0.370 52.692 53.050 0.020 0.000 0.934 139 N CB 1.212 39.705 38.487 0.009 0.000 1.121 139 N HN 0.037 nan 8.380 nan 0.000 0.480 140 L N 2.295 123.527 121.223 0.015 0.000 2.786 140 L HA -0.092 4.227 4.340 -0.035 0.000 0.250 140 L C 1.737 178.597 176.870 -0.017 0.000 1.151 140 L CA 0.222 55.037 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 -0.383 118.327 118.700 0.016 0.000 2.270 141 N HA -0.010 4.709 4.740 -0.035 0.000 0.198 141 N C 0.940 176.478 175.510 0.046 0.000 1.117 141 N CA 0.669 53.749 53.050 0.051 0.000 0.845 141 N CB 0.697 39.218 38.487 0.056 0.000 0.980 141 N HN 0.136 nan 8.380 nan 0.000 0.486 142 G N -0.119 108.685 108.800 0.006 0.000 4.110 142 G HA2 0.144 4.083 3.960 -0.035 0.000 0.292 142 G HA3 0.144 4.083 3.960 -0.035 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 -0.431 119.330 119.800 -0.065 0.000 2.185 143 Q HA 0.081 4.400 4.340 -0.035 0.000 0.234 143 Q C -1.285 174.652 176.000 -0.105 0.000 0.819 143 Q CA -0.742 55.006 55.803 -0.090 0.000 0.961 143 Q CB 0.863 29.537 28.738 -0.108 0.000 1.140 143 Q HN 0.195 nan 8.270 nan 0.000 0.492 144 P HA -0.229 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 31.780 31.700 0.019 0.000 0.793 145 V N -0.458 119.322 119.914 -0.223 0.000 2.490 145 V HA -0.238 3.861 4.120 -0.035 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 0.126 nan 8.190 nan 0.000 0.461 146 A N -0.534 122.261 122.820 -0.041 0.000 1.969 146 A HA -0.130 4.169 4.320 -0.035 0.000 0.218 146 A C 1.895 179.494 177.584 0.025 0.000 1.169 146 A CA 1.534 53.528 52.037 -0.072 0.000 0.635 146 A CB -0.583 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 -0.605 119.272 119.950 -0.122 0.000 2.710 147 F HA 0.190 4.684 4.527 -0.055 0.000 0.298 147 F C 1.703 177.470 175.800 -0.055 0.000 1.137 147 F CA 0.414 58.383 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 4.454 4.340 -0.035 0.000 0.215 148 L C 0.645 177.522 176.870 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 0.962 122.188 121.223 0.005 0.000 2.410 149 L HA 0.047 4.366 4.340 -0.035 0.000 0.273 149 L C 1.257 178.129 176.870 0.003 0.000 1.152 149 L CA 0.105 54.945 54.840 -0.001 0.000 0.855 149 L CB 1.136 43.191 42.059 -0.006 0.000 1.129 149 L HN 0.125 nan 8.230 nan 0.000 0.463 150 K N 1.883 122.281 120.400 -0.004 0.000 2.097 150 K HA -0.159 4.140 4.320 -0.035 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 0.741 120.941 120.200 0.000 0.000 2.160 151 E HA -0.141 4.188 4.350 -0.035 0.000 0.195 151 E C 0.998 177.608 176.600 0.018 0.000 0.991 151 E CA 0.843 57.245 56.400 0.004 0.000 0.810 151 E CB -0.015 29.687 29.700 0.003 0.000 0.742 151 E HN 0.046 nan 8.360 nan 0.000 0.466 152 L N 0.438 121.684 121.223 0.037 0.000 2.653 152 L HA 0.125 4.444 4.340 -0.035 0.000 0.232 152 L C 0.299 177.234 176.870 0.109 0.000 1.169 152 L CA 0.159 55.059 54.840 0.100 0.000 0.951 152 L CB -0.627 41.501 42.059 0.116 0.000 1.181 152 L HN -0.138 nan 8.230 nan 0.000 0.460 153 K N 0.493 120.887 120.400 -0.010 0.000 2.294 153 K HA 0.400 4.699 4.320 -0.035 0.000 0.288 153 K C 1.188 177.686 176.600 -0.169 0.000 1.072 153 K CA 0.810 57.024 56.287 -0.122 0.000 0.960 153 K CB -0.293 32.149 32.500 -0.097 0.000 1.043 153 K HN 0.288 nan 8.250 nan 0.000 0.455 154 G N 3.683 112.286 108.800 -0.328 0.000 2.176 154 G HA2 -0.205 3.734 3.960 -0.035 0.000 0.232 154 G HA3 -0.205 3.734 3.960 -0.035 0.000 0.232 154 G C 0.481 175.280 174.900 -0.169 0.000 0.986 154 G CA -0.145 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 -0.129 120.226 120.400 -0.074 0.000 2.522 155 K HA 0.381 4.680 4.320 -0.035 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 -0.451 32.144 32.500 0.158 0.000 0.856 155 K HN 0.930 nan 8.250 nan 0.000 0.513 156 F N -1.833 118.068 119.950 -0.081 0.000 2.744 156 F HA 0.436 4.976 4.527 0.021 0.000 0.311 156 F C -3.155 172.616 175.800 -0.048 0.000 1.144 156 F CA -2.894 55.069 58.000 -0.062 0.000 0.938 156 F CB 0.064 39.012 39.000 -0.087 0.000 1.292 156 F HN -0.281 nan 8.300 nan 0.000 0.444 157 P HA 0.141 nan 4.420 nan 0.000 0.269 157 P C -0.751 176.493 177.300 -0.093 0.000 1.209 157 P CA 0.036 63.177 63.100 0.068 0.000 0.776 157 P CB 0.622 32.541 31.700 0.363 0.000 0.876 158 D N 0.549 120.840 120.400 -0.182 0.000 2.414 158 D HA 0.131 4.749 4.640 -0.035 0.000 0.242 158 D C 0.047 176.118 176.300 -0.382 0.000 1.129 158 D CA 0.196 54.029 54.000 -0.279 0.000 0.885 158 D CB 0.872 41.555 40.800 -0.195 0.000 1.198 158 D HN -0.004 nan 8.370 nan 0.000 0.437 159 V N 3.111 122.833 119.914 -0.319 0.000 2.547 159 V HA 0.229 4.328 4.120 -0.035 0.000 0.299 159 V C -2.139 173.883 176.094 -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 2.167 110.991 108.800 0.039 0.000 2.231 161 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.206 161 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.206 161 G C 0.440 175.261 174.900 -0.131 0.000 0.996 161 G CA -0.483 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 2.302 122.285 119.950 0.055 0.000 2.639 162 F HA 0.248 4.771 4.527 -0.006 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 0.580 39.566 39.000 -0.023 0.000 1.027 162 F HN 0.201 nan 8.300 nan 0.000 0.550 163 S N 0.916 116.641 115.700 0.043 0.000 2.407 163 S HA -0.269 4.180 4.470 -0.035 0.000 0.235 163 S C 1.927 176.549 174.600 0.037 0.000 1.036 163 S CA 1.555 59.772 58.200 0.029 0.000 1.013 163 S CB -1.141 62.105 63.200 0.077 0.000 0.820 163 S HN 0.727 nan 8.310 nan 0.000 0.476 164 W N 2.347 123.681 121.300 0.057 0.000 2.402 164 W HA 0.199 4.841 4.660 -0.030 0.000 0.286 164 W C 0.242 176.804 176.519 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 4.213 4.120 -0.035 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 -0.681 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 4.698 4.350 -0.035 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 70.474 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 31.507 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 4.658 4.460 -0.035 0.000 0.280 168 C C 1.130 176.123 174.990 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 1.854 122.426 120.570 0.002 0.000 2.797 169 I HA 0.703 4.852 4.170 -0.035 0.000 0.307 169 I C -0.386 175.732 176.117 0.002 0.000 1.033 169 I CA -0.316 60.985 61.300 0.002 0.000 1.071 169 I CB 1.681 39.683 38.000 0.003 0.000 1.255 169 I HN 0.386 nan 8.210 nan 0.000 0.445 170 S N 2.632 118.336 115.700 0.006 0.000 2.766 170 S HA 0.725 5.174 4.470 -0.035 0.000 0.307 170 S C 1.018 175.629 174.600 0.019 0.000 1.121 170 S CA -0.238 57.967 58.200 0.008 0.000 0.980 170 S CB 1.318 64.522 63.200 0.007 0.000 1.159 170 S HN 0.990 nan 8.310 nan 0.000 0.546 171 A N -0.048 122.787 122.820 0.024 0.000 2.125 171 A HA -0.010 4.289 4.320 -0.035 0.000 0.219 171 A C 1.642 179.279 177.584 0.088 0.000 1.156 171 A CA 1.336 53.399 52.037 0.045 0.000 0.671 171 A CB -0.663 18.357 19.000 0.034 0.000 0.794 171 A HN 0.551 nan 8.150 nan 0.000 0.459 172 K N 0.177 120.623 120.400 0.076 0.000 2.444 172 K HA 0.072 4.370 4.320 -0.035 0.000 0.193 172 K C 0.141 176.794 176.600 0.088 0.000 1.024 172 K CA 0.623 56.970 56.287 0.101 0.000 1.077 172 K CB 0.196 32.712 32.500 0.027 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 4.715 4.640 -0.035 0.000 0.213 173 D C 0.199 176.570 176.300 0.117 0.000 1.120 173 D CA -0.061 53.987 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 0.985 121.622 120.570 0.112 0.000 2.607 174 I HA 0.346 4.495 4.170 -0.035 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 2.087 40.042 38.000 -0.074 0.000 1.323 174 I HN -0.402 nan 8.210 nan 0.000 0.461 175 V N 6.763 126.696 119.914 0.031 0.000 2.577 175 V HA 0.285 4.384 4.120 -0.035 0.000 0.294 175 V C -0.979 175.176 176.094 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 33.171 31.823 0.146 0.000 1.017 175 V HN 0.558 nan 8.190 nan 0.000 0.436 176 Y N 4.581 125.022 120.300 0.234 0.000 2.314 176 Y HA 0.603 5.124 4.550 -0.050 0.000 0.334 176 Y C 0.532 176.590 175.900 0.263 0.000 1.266 176 Y CA -0.257 58.002 58.100 0.265 0.000 1.391 176 Y CB 0.962 39.547 38.460 0.208 0.000 1.306 176 Y HN 0.426 nan 8.280 nan 0.000 0.558 177 I N 1.244 122.045 120.570 0.385 0.000 2.590 177 I HA 0.339 4.488 4.170 -0.035 0.000 0.283 177 I C -0.030 176.175 176.117 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 0.058 0.000 1.243 177 I HN 0.781 nan 8.210 nan 0.000 0.451 178 G N 5.587 114.478 108.800 0.152 0.000 2.226 178 G HA2 -0.144 3.795 3.960 -0.035 0.000 0.176 178 G HA3 -0.144 3.795 3.960 -0.035 0.000 0.176 178 G C -0.327 174.599 174.900 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 0.533 4.852 4.340 -0.035 0.000 0.273 179 L C 1.657 178.469 176.870 -0.097 0.000 1.152 179 L CA 0.349 55.148 54.840 -0.068 0.000 0.855 179 L CB 0.799 42.760 42.059 -0.165 0.000 1.129 179 L HN 0.572 nan 8.230 nan 0.000 0.463 180 R N 0.050 120.457 120.500 -0.154 0.000 2.504 180 R HA 0.201 4.520 4.340 -0.035 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 4.831 4.640 -0.035 0.000 0.255 181 D C -1.418 174.834 176.300 -0.081 0.000 1.257 181 D CA -0.366 53.557 54.000 -0.128 0.000 0.890 181 D CB 1.700 42.431 40.800 -0.114 0.000 1.267 181 D HN 0.039 nan 8.370 nan 0.000 0.521 182 V N 2.930 122.783 119.914 -0.100 0.000 2.384 182 V HA 0.381 4.479 4.120 -0.035 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 1.560 33.297 31.823 -0.144 0.000 0.987 182 V HN 0.350 nan 8.190 nan 0.000 0.436 183 D N 5.920 126.305 120.400 -0.024 0.000 2.368 183 D HA 0.143 4.762 4.640 -0.035 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 1.195 41.992 40.800 -0.006 0.000 1.187 183 D HN 0.206 nan 8.370 nan 0.000 0.435 184 P HA -0.160 nan 4.420 nan 0.000 0.213 184 P C 1.472 178.822 177.300 0.083 0.000 1.176 184 P CA 1.876 65.005 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 -0.306 3.633 3.960 -0.035 0.000 0.220 185 G HA3 -0.306 3.633 3.960 -0.035 0.000 0.220 185 G C 1.426 176.368 174.900 0.070 0.000 1.145 185 G CA 0.952 46.070 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 4.232 4.350 -0.035 0.000 0.195 186 E C 2.047 178.635 176.600 -0.020 0.000 0.995 186 E CA 0.456 56.843 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 0.681 nan 8.360 nan 0.000 0.491 187 H N -0.535 118.499 119.070 -0.060 0.000 2.465 187 H HA -0.084 4.447 4.556 -0.041 0.000 0.289 187 H C 1.836 177.139 175.328 -0.041 0.000 1.022 187 H CA 0.615 56.602 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 1.892 122.112 120.300 -0.133 0.000 2.036 188 Y HA -0.269 4.255 4.550 -0.043 0.000 0.273 188 Y C 2.614 178.413 175.900 -0.169 0.000 1.135 188 Y CA 2.206 60.214 58.100 -0.154 0.000 1.106 188 Y CB -0.773 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 0.908 121.471 120.570 -0.010 0.000 2.091 189 I HA -0.413 3.736 4.170 -0.035 0.000 0.240 189 I C 2.549 178.556 176.117 -0.184 0.000 1.046 189 I CA 2.490 63.739 61.300 -0.086 0.000 1.306 189 I CB -0.896 37.104 38.000 -0.001 0.000 1.018 189 I HN 0.505 nan 8.210 nan 0.000 0.404 190 I N -1.466 119.000 120.570 -0.174 0.000 2.567 190 I HA -0.217 3.932 4.170 -0.035 0.000 0.257 190 I C 2.193 178.223 176.117 -0.145 0.000 1.184 190 I CA 1.473 62.697 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 1.092 121.306 120.400 -0.311 0.000 2.186 191 K HA 0.073 4.372 4.320 -0.035 0.000 0.202 191 K C 2.100 178.528 176.600 -0.286 0.000 1.052 191 K CA 1.222 57.329 56.287 -0.299 0.000 0.965 191 K CB -0.495 31.732 32.500 -0.455 0.000 0.746 191 K HN 0.339 nan 8.250 nan 0.000 0.457 192 T N 1.587 115.902 114.554 -0.399 0.000 2.770 192 T HA -0.042 4.286 4.350 -0.035 0.000 0.263 192 T C 1.261 175.850 174.700 -0.186 0.000 1.039 192 T CA 0.875 62.755 62.100 -0.366 0.000 1.142 192 T CB 0.019 68.577 68.868 -0.516 0.000 0.868 192 T HN -0.048 nan 8.240 nan 0.000 0.435 193 L N 0.922 122.062 121.223 -0.138 0.000 2.653 193 L HA 0.389 4.708 4.340 -0.035 0.000 0.232 193 L C 1.425 178.271 176.870 -0.039 0.000 1.169 193 L CA -0.041 54.760 54.840 -0.066 0.000 0.951 193 L CB -0.990 41.047 42.059 -0.037 0.000 1.181 193 L HN 0.330 nan 8.230 nan 0.000 0.460 194 G N 1.168 109.933 108.800 -0.058 0.000 2.306 194 G HA2 -0.294 3.645 3.960 -0.035 0.000 0.274 194 G HA3 -0.294 3.645 3.960 -0.035 0.000 0.274 194 G C 0.197 175.093 174.900 -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 0.439 121.027 120.570 0.029 0.000 2.331 195 I HA 0.231 4.380 4.170 -0.035 0.000 0.292 195 I C 0.666 176.807 176.117 0.041 0.000 0.998 195 I CA -0.991 60.361 61.300 0.086 0.000 1.267 195 I CB 1.387 39.491 38.000 0.174 0.000 1.386 195 I HN 0.106 nan 8.210 nan 0.000 0.476 196 K N 7.656 127.995 120.400 -0.102 0.000 2.383 196 K HA 0.181 4.480 4.320 -0.035 0.000 0.286 196 K C -1.136 175.388 176.600 -0.127 0.000 1.051 196 K CA 0.340 56.404 56.287 -0.372 0.000 0.974 196 K CB 0.126 32.144 32.500 -0.803 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 5.230 4.550 -0.029 0.000 0.334 197 Y C -1.216 174.543 175.900 -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 1.506 121.627 119.950 0.284 0.000 2.931 198 F HA 0.423 4.927 4.527 -0.039 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 1.160 40.196 39.000 0.059 0.000 1.643 198 F HN 0.714 nan 8.300 nan 0.000 0.593 199 S N 1.408 117.313 115.700 0.342 0.000 2.587 199 S HA 0.086 4.535 4.470 -0.035 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 0.731 63.965 63.200 0.057 0.000 0.912 199 S HN 0.451 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 4.319 4.480 -0.035 0.000 0.256 200 M C 2.556 178.898 176.300 0.070 0.000 1.075 200 M CA 2.387 57.726 55.300 0.065 0.000 1.082 200 M CB -2.647 29.972 32.600 0.031 0.000 1.355 200 M HN 1.077 nan 8.290 nan 0.000 0.402 201 T N -1.620 112.972 114.554 0.063 0.000 2.708 201 T HA -0.160 4.169 4.350 -0.035 0.000 0.266 201 T C 1.670 176.418 174.700 0.080 0.000 1.037 201 T CA 1.738 63.872 62.100 0.056 0.000 1.146 201 T CB -0.191 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 4.304 4.350 -0.035 0.000 0.193 202 E C 2.395 179.108 176.600 0.188 0.000 0.988 202 E CA 1.102 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 1.519 121.536 119.914 0.172 0.000 2.295 203 V HA -0.269 3.830 4.120 -0.035 0.000 0.246 203 V C 1.694 177.828 176.094 0.067 0.000 1.049 203 V CA 1.989 64.355 62.300 0.110 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 4.389 4.640 -0.035 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 -0.178 40.644 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 4.170 4.320 -0.035 0.000 0.210 205 K C 2.440 179.067 176.600 0.044 0.000 1.047 205 K CA 0.916 57.228 56.287 0.042 0.000 0.932 205 K CB -0.183 32.344 32.500 0.045 0.000 0.716 205 K HN 0.072 nan 8.250 nan 0.000 0.439 206 L N -0.449 120.816 121.223 0.069 0.000 1.993 206 L HA 0.093 4.412 4.340 -0.035 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 -1.127 107.683 108.800 0.016 0.000 2.528 207 G HA2 -0.103 3.835 3.960 -0.035 0.000 0.681 207 G HA3 -0.103 3.835 3.960 -0.035 0.000 0.681 207 G C -0.173 174.689 174.900 -0.064 0.000 1.340 207 G CA -0.333 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 2.001 122.506 120.570 -0.108 0.000 2.194 208 I HA -0.018 4.131 4.170 -0.035 0.000 0.246 208 I C 2.649 178.723 176.117 -0.072 0.000 1.093 208 I CA 3.418 64.659 61.300 -0.099 0.000 1.355 208 I CB -0.696 37.229 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 3.541 3.960 -0.035 0.000 0.217 209 G HA3 -0.398 3.541 3.960 -0.035 0.000 0.217 209 G C 1.757 176.698 174.900 0.069 0.000 1.218 209 G CA 1.250 46.322 45.100 -0.048 0.000 0.787 209 G HN 0.335 nan 8.290 nan 0.000 0.571 210 K N 0.277 120.686 120.400 0.015 0.000 2.103 210 K HA -0.020 4.279 4.320 -0.035 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 -0.789 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 3.829 4.120 -0.035 0.000 0.248 211 V C 2.301 178.082 176.094 -0.522 0.000 1.055 211 V CA 1.793 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 0.332 nan 8.190 nan 0.000 0.450 212 M N -0.751 118.702 119.600 -0.246 0.000 2.319 212 M HA -0.094 4.365 4.480 -0.035 0.000 0.265 212 M C 2.081 178.329 176.300 -0.086 0.000 1.068 212 M CA 1.262 56.404 55.300 -0.263 0.000 1.118 212 M CB -1.121 31.451 32.600 -0.048 0.000 1.395 212 M HN 0.479 nan 8.290 nan 0.000 0.435 213 E N 0.383 120.621 120.200 0.064 0.000 2.107 213 E HA -0.151 4.178 4.350 -0.035 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 -0.311 119.951 120.200 0.103 0.000 2.016 214 E HA -0.151 4.178 4.350 -0.035 0.000 0.190 214 E C 2.262 178.990 176.600 0.214 0.000 0.985 214 E CA 1.673 58.193 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 -0.235 114.346 114.554 0.046 0.000 2.751 215 T HA -0.228 4.101 4.350 -0.035 0.000 0.268 215 T C 1.676 176.445 174.700 0.114 0.000 1.045 215 T CA 1.288 63.409 62.100 0.035 0.000 1.142 215 T CB -0.430 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 2.555 122.564 119.950 0.099 0.000 2.149 216 F HA 0.109 4.617 4.527 -0.033 0.000 0.294 216 F C 3.093 178.942 175.800 0.082 0.000 1.095 216 F CA 0.665 58.708 58.000 0.072 0.000 1.276 216 F CB -0.949 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 -0.242 4.206 4.470 -0.035 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 2.032 122.403 120.300 0.118 0.000 2.184 218 Y HA 0.216 4.744 4.550 -0.036 0.000 0.290 218 Y C 1.826 177.776 175.900 0.083 0.000 1.129 218 Y CA 1.237 59.391 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 -0.253 121.047 121.223 0.129 0.000 2.567 219 L HA 0.079 4.398 4.340 -0.035 0.000 0.225 219 L C 0.812 177.706 176.870 0.040 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 -2.869 118.393 121.223 0.066 0.000 3.327 220 L HA 0.294 4.613 4.340 -0.035 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 41.846 42.059 0.066 0.000 1.488 220 L HN 0.064 nan 8.230 nan 0.000 0.609 221 G N 1.519 110.327 108.800 0.013 0.000 2.624 221 G HA2 -0.315 3.624 3.960 -0.035 0.000 0.221 221 G HA3 -0.315 3.624 3.960 -0.035 0.000 0.221 221 G C 1.653 176.545 174.900 -0.012 0.000 1.169 221 G CA 1.359 46.463 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 4.463 4.340 -0.035 0.000 0.221 222 R C 0.354 176.641 176.300 -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 0.077 nan 8.270 nan 0.000 0.446 223 K N 1.953 122.338 120.400 -0.026 0.000 2.159 223 K HA 0.225 4.524 4.320 -0.035 0.000 0.266 223 K C -0.680 175.911 176.600 -0.015 0.000 0.975 223 K CA -0.641 55.635 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 3.405 123.796 120.400 -0.015 0.000 2.276 224 K HA 0.198 4.497 4.320 -0.035 0.000 0.285 224 K C 0.339 176.933 176.600 -0.010 0.000 1.062 224 K CA -0.208 56.067 56.287 -0.019 0.000 0.918 224 K CB 0.670 33.152 32.500 -0.030 0.000 1.055 224 K HN 0.558 nan 8.250 nan 0.000 0.477 225 R N 2.262 122.758 120.500 -0.005 0.000 2.922 225 R HA 0.629 4.947 4.340 -0.035 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 -0.017 30.285 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 32.107 31.700 -0.226 0.000 0.906 227 I N 2.519 123.129 120.570 0.067 0.000 2.412 227 I HA 0.280 4.429 4.170 -0.035 0.000 0.296 227 I C 0.166 176.404 176.117 0.201 0.000 0.987 227 I CA -0.661 60.712 61.300 0.121 0.000 1.180 227 I CB 1.337 39.409 38.000 0.119 0.000 1.340 227 I HN 0.422 nan 8.210 nan 0.000 0.455 228 H N 6.319 125.468 119.070 0.131 0.000 2.685 228 H HA 0.363 4.896 4.556 -0.038 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 1.090 30.989 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 4.616 4.340 -0.035 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 0.253 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 5.653 121.245 115.700 -0.181 0.000 2.592 230 S HA 0.334 4.782 4.470 -0.035 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 -0.237 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 4.518 124.288 119.950 -0.301 0.000 2.424 231 F HA 0.355 4.863 4.527 -0.033 0.000 0.356 231 F C 0.442 176.044 175.800 -0.329 0.000 1.110 231 F CA -0.811 57.033 58.000 -0.260 0.000 1.161 231 F CB 0.691 39.589 39.000 -0.170 0.000 1.115 231 F HN 0.459 nan 8.300 nan 0.000 0.507 232 D N 4.639 124.849 120.400 -0.316 0.000 2.225 232 D HA 0.077 4.696 4.640 -0.035 0.000 0.248 232 D C 0.773 177.139 176.300 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 42.813 40.800 -0.151 0.000 1.156 232 D HN 0.466 nan 8.370 nan 0.000 0.450 233 V N 3.326 123.339 119.914 0.165 0.000 2.970 233 V HA -0.206 3.893 4.120 -0.035 0.000 0.260 233 V C 1.258 177.474 176.094 0.203 0.000 1.100 233 V CA 1.854 64.304 62.300 0.250 0.000 1.122 233 V CB -0.428 31.477 31.823 0.135 0.000 0.721 233 V HN 0.622 nan 8.190 nan 0.000 0.483 234 D N -1.012 119.480 120.400 0.154 0.000 2.338 234 D HA 0.059 4.678 4.640 -0.035 0.000 0.239 234 D C 1.808 178.204 176.300 0.161 0.000 1.095 234 D CA 0.820 54.931 54.000 0.186 0.000 0.888 234 D CB -0.091 40.879 40.800 0.283 0.000 0.899 234 D HN 0.309 nan 8.370 nan 0.000 0.525 235 G N 0.324 109.195 108.800 0.119 0.000 2.395 235 G HA2 0.032 3.971 3.960 -0.035 0.000 0.214 235 G HA3 0.032 3.971 3.960 -0.035 0.000 0.214 235 G C 0.794 175.758 174.900 0.107 0.000 1.177 235 G CA 0.052 45.168 45.100 0.027 0.000 0.794 235 G HN 0.253 nan 8.290 nan 0.000 0.532 236 L N 0.219 121.572 121.223 0.218 0.000 2.479 236 L HA 0.256 4.575 4.340 -0.035 0.000 0.248 236 L C 0.439 177.442 176.870 0.221 0.000 1.205 236 L CA -0.817 54.187 54.840 0.274 0.000 0.817 236 L CB 0.322 42.622 42.059 0.402 0.000 1.162 236 L HN 0.128 nan 8.230 nan 0.000 0.486 237 D N 0.188 120.743 120.400 0.258 0.000 2.362 237 D HA 0.060 4.679 4.640 -0.035 0.000 0.242 237 D C -1.830 174.445 176.300 -0.042 0.000 1.132 237 D CA -1.358 52.681 54.000 0.064 0.000 0.907 237 D CB 1.975 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 1.475 178.649 177.300 -0.209 0.000 1.150 238 P CA 0.548 63.594 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 -1.840 117.823 119.914 -0.418 0.000 2.944 239 V HA -0.222 3.877 4.120 -0.035 0.000 0.265 239 V C 1.445 177.133 176.094 -0.676 0.000 1.125 239 V CA 1.826 63.769 62.300 -0.595 0.000 1.145 239 V CB -1.261 30.073 31.823 -0.816 0.000 0.725 239 V HN 0.063 nan 8.190 nan 0.000 0.510 240 F N -0.858 119.109 119.950 0.029 0.000 2.581 240 F HA 0.184 4.689 4.527 -0.037 0.000 0.278 240 F C 1.498 177.316 175.800 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 -0.695 113.964 114.554 0.175 0.000 3.427 241 T HA 0.319 4.648 4.350 -0.035 0.000 0.306 241 T C -2.116 172.623 174.700 0.065 0.000 1.733 241 T CA -1.789 60.389 62.100 0.129 0.000 1.599 241 T CB 0.824 69.799 68.868 0.178 0.000 0.964 241 T HN -0.118 nan 8.240 nan 0.000 0.701 242 P HA 0.135 nan 4.420 nan 0.000 0.222 242 P C 0.770 178.080 177.300 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 0.410 4.709 4.320 -0.035 0.000 0.256 243 A C 0.132 177.734 177.584 0.030 0.000 1.667 243 A CA 0.079 52.129 52.037 0.023 0.000 1.338 243 A CB -1.205 17.807 19.000 0.020 0.000 1.127 243 A HN 0.190 nan 8.150 nan 0.000 0.634 244 T N -2.373 112.201 114.554 0.034 0.000 2.906 244 T HA 0.550 4.879 4.350 -0.035 0.000 0.295 244 T C 1.376 176.096 174.700 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 0.995 109.809 108.800 0.023 0.000 2.446 245 G HA2 -0.028 3.911 3.960 -0.035 0.000 0.217 245 G HA3 -0.028 3.911 3.960 -0.035 0.000 0.217 245 G C 0.547 175.459 174.900 0.019 0.000 1.168 245 G CA 0.744 45.851 45.100 0.011 0.000 0.771 245 G HN 0.778 nan 8.290 nan 0.000 0.551 246 T N 2.294 116.868 114.554 0.032 0.000 3.427 246 T HA 0.409 4.738 4.350 -0.035 0.000 0.306 246 T C -2.858 171.950 174.700 0.180 0.000 1.733 246 T CA -1.086 61.066 62.100 0.088 0.000 1.599 246 T CB 1.892 70.779 68.868 0.031 0.000 0.964 246 T HN 0.085 nan 8.240 nan 0.000 0.701 247 P HA 0.263 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 -0.199 62.953 63.100 0.087 0.000 0.764 247 P CB 0.951 32.678 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 0.145 4.244 4.120 -0.035 0.000 0.291 248 V C 0.761 176.848 176.094 -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 33.526 31.823 -0.074 0.000 0.990 248 V HN 0.410 nan 8.190 nan 0.000 0.430 249 V N 1.886 121.790 119.914 -0.016 0.000 2.655 249 V HA 0.711 4.810 4.120 -0.035 0.000 0.300 249 V C 0.976 177.061 176.094 -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 2.294 111.090 108.800 -0.006 0.000 2.756 250 G HA2 0.272 4.211 3.960 -0.035 0.000 0.272 250 G HA3 0.272 4.211 3.960 -0.035 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 4.714 3.960 -0.035 0.000 0.255 251 G HA3 0.775 4.714 3.960 -0.035 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 1.974 123.285 121.223 0.146 0.000 2.477 252 L HA 0.214 4.533 4.340 -0.035 0.000 0.272 252 L C 1.176 178.193 176.870 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 4.395 4.470 -0.035 0.000 0.275 253 S C 0.866 175.366 174.600 -0.166 0.000 1.345 253 S CA -0.478 57.775 58.200 0.088 0.000 1.031 253 S CB 0.530 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 2.576 122.384 120.300 -0.819 0.000 2.365 254 Y HA -0.159 4.369 4.550 -0.037 0.000 0.287 254 Y C 2.158 177.901 175.900 -0.263 0.000 1.162 254 Y CA 1.623 59.380 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 -0.060 120.264 120.500 -0.293 0.000 2.048 255 R HA -0.060 4.259 4.340 -0.035 0.000 0.224 255 R C 2.240 178.469 176.300 -0.118 0.000 1.163 255 R CA 1.394 57.364 56.100 -0.216 0.000 0.956 255 R CB -0.339 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 -0.088 120.075 120.200 -0.062 0.000 2.086 256 E HA -0.208 4.121 4.350 -0.035 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 -0.274 29.433 29.700 0.012 0.000 0.743 256 E HN 0.508 nan 8.360 nan 0.000 0.453 257 G N 0.887 109.699 108.800 0.021 0.000 2.408 257 G HA2 -0.207 3.732 3.960 -0.035 0.000 0.217 257 G HA3 -0.207 3.732 3.960 -0.035 0.000 0.217 257 G C 1.553 176.450 174.900 -0.005 0.000 1.150 257 G CA 0.285 45.434 45.100 0.082 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 4.282 4.340 -0.035 0.000 0.208 258 L C 2.530 179.351 176.870 -0.080 0.000 1.085 258 L CA 0.989 55.699 54.840 -0.217 0.000 0.755 258 L CB -0.436 41.372 42.059 -0.419 0.000 0.904 258 L HN 0.277 nan 8.230 nan 0.000 0.435 259 Y N 1.179 121.402 120.300 -0.129 0.000 2.030 259 Y HA -0.346 4.182 4.550 -0.036 0.000 0.274 259 Y C 2.395 178.272 175.900 -0.038 0.000 1.153 259 Y CA 1.672 59.728 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 -0.191 120.381 120.570 0.004 0.000 2.077 260 I HA -0.504 3.645 4.170 -0.035 0.000 0.231 260 I C 2.548 178.610 176.117 -0.091 0.000 1.011 260 I CA 2.829 64.089 61.300 -0.065 0.000 1.304 260 I CB -1.318 36.699 38.000 0.028 0.000 1.019 260 I HN 0.435 nan 8.210 nan 0.000 0.388 261 T N -1.330 113.197 114.554 -0.045 0.000 2.836 261 T HA -0.256 4.073 4.350 -0.035 0.000 0.268 261 T C 1.437 176.088 174.700 -0.081 0.000 1.080 261 T CA 1.962 64.014 62.100 -0.079 0.000 1.128 261 T CB -0.624 68.161 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 4.267 4.350 -0.035 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 1.058 121.141 120.200 -0.195 0.000 2.038 263 E HA -0.175 4.154 4.350 -0.035 0.000 0.195 263 E C 2.186 178.835 176.600 0.081 0.000 1.000 263 E CA 0.882 57.232 56.400 -0.084 0.000 0.803 263 E CB -0.260 29.393 29.700 -0.079 0.000 0.750 263 E HN 0.314 nan 8.360 nan 0.000 0.448 264 I N 0.645 121.313 120.570 0.163 0.000 2.423 264 I HA -0.290 3.859 4.170 -0.035 0.000 0.254 264 I C 2.426 178.539 176.117 -0.007 0.000 1.151 264 I CA 0.978 62.394 61.300 0.192 0.000 1.421 264 I CB -0.322 37.758 38.000 0.134 0.000 1.079 264 I HN 0.117 nan 8.210 nan 0.000 0.431 265 Y N 2.215 122.461 120.300 -0.091 0.000 2.133 265 Y HA -0.220 4.308 4.550 -0.036 0.000 0.287 265 Y C 2.268 178.127 175.900 -0.069 0.000 1.134 265 Y CA 1.541 59.576 58.100 -0.108 0.000 1.133 265 Y CB -0.298 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 4.175 4.320 -0.035 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 -4.018 110.344 114.554 -0.320 0.000 3.051 267 T HA 0.109 4.437 4.350 -0.035 0.000 0.255 267 T C 1.599 176.139 174.700 -0.266 0.000 1.085 267 T CA 0.545 62.437 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 1.539 110.155 108.800 -0.306 0.000 2.196 268 G HA2 -0.248 3.691 3.960 -0.035 0.000 0.268 268 G HA3 -0.248 3.691 3.960 -0.035 0.000 0.268 268 G C 0.548 175.368 174.900 -0.134 0.000 0.975 268 G CA 0.583 45.539 45.100 -0.240 0.000 0.648 268 G HN 0.603 nan 8.290 nan 0.000 0.538 269 L N -0.108 121.040 121.223 -0.126 0.000 2.741 269 L HA 0.426 4.745 4.340 -0.035 0.000 0.237 269 L C 0.974 177.825 176.870 -0.031 0.000 1.178 269 L CA -0.659 54.141 54.840 -0.067 0.000 0.973 269 L CB 0.306 42.328 42.059 -0.061 0.000 1.255 269 L HN 0.222 nan 8.230 nan 0.000 0.498 270 L N -0.632 120.564 121.223 -0.046 0.000 2.433 270 L HA 0.074 4.393 4.340 -0.035 0.000 0.275 270 L C 0.991 177.877 176.870 0.025 0.000 1.128 270 L CA 0.842 55.661 54.840 -0.035 0.000 0.875 270 L CB 1.141 43.120 42.059 -0.133 0.000 1.171 270 L HN -0.005 nan 8.230 nan 0.000 0.463 271 S N 2.656 118.390 115.700 0.058 0.000 2.877 271 S HA 0.474 4.923 4.470 -0.035 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 0.064 0.000 0.866 271 S CB -0.089 63.218 63.200 0.178 0.000 0.819 271 S HN 0.770 nan 8.310 nan 0.000 0.607 272 G N 1.190 109.996 108.800 0.010 0.000 2.432 272 G HA2 0.669 4.608 3.960 -0.035 0.000 0.331 272 G HA3 0.669 4.608 3.960 -0.035 0.000 0.331 272 G C -1.774 172.993 174.900 -0.222 0.000 1.170 272 G CA -0.393 44.666 45.100 -0.067 0.000 0.943 272 G HN 0.427 nan 8.290 nan 0.000 0.483 273 L N 1.524 122.637 121.223 -0.184 0.000 2.493 273 L HA 0.425 4.744 4.340 -0.035 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 -0.193 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 5.973 126.308 120.400 -0.108 0.000 2.408 274 D HA 0.386 5.005 4.640 -0.035 0.000 0.243 274 D C -0.287 176.010 176.300 -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 3.284 123.854 120.570 -0.001 0.000 2.377 275 I HA 0.236 4.385 4.170 -0.035 0.000 0.282 275 I C 0.179 176.289 176.117 -0.010 0.000 1.091 275 I CA -0.262 61.026 61.300 -0.019 0.000 1.207 275 I CB -0.232 37.746 38.000 -0.036 0.000 1.429 275 I HN 0.169 nan 8.210 nan 0.000 0.491 276 M N 3.749 123.316 119.600 -0.055 0.000 2.644 276 M HA 0.441 4.900 4.480 -0.035 0.000 0.316 276 M C 0.695 176.945 176.300 -0.083 0.000 1.200 276 M CA -0.276 54.973 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 -0.796 119.388 120.200 -0.027 0.000 3.547 277 E HA -0.118 4.210 4.350 -0.035 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 28.057 29.700 -0.020 0.000 1.569 277 E HN 0.556 nan 8.360 nan 0.000 0.429 278 V N 1.940 121.868 119.914 0.024 0.000 2.585 278 V HA 0.109 4.208 4.120 -0.035 0.000 0.296 278 V C 0.831 176.942 176.094 0.028 0.000 1.035 278 V CA 0.353 62.670 62.300 0.029 0.000 1.084 278 V CB 1.156 32.994 31.823 0.025 0.000 0.953 278 V HN 0.194 nan 8.190 nan 0.000 0.483 279 N N 6.198 124.913 118.700 0.026 0.000 2.675 279 N HA 0.322 5.041 4.740 -0.035 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 2.197 40.695 38.487 0.018 0.000 1.256 279 N HN 0.190 nan 8.380 nan 0.000 0.531 280 P HA -0.132 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 1.537 64.645 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 -4.247 110.313 114.554 0.010 0.000 3.035 281 T HA 0.042 4.371 4.350 -0.035 0.000 0.259 281 T C 1.470 176.173 174.700 0.006 0.000 1.078 281 T CA 0.368 62.472 62.100 0.007 0.000 1.132 281 T CB -1.005 67.866 68.868 0.006 0.000 0.900 281 T HN 0.051 nan 8.240 nan 0.000 0.480 282 L N 1.778 123.006 121.223 0.008 0.000 2.675 282 L HA 0.308 4.627 4.340 -0.035 0.000 0.239 282 L C 1.360 178.233 176.870 0.006 0.000 1.151 282 L CA -0.402 54.442 54.840 0.007 0.000 0.905 282 L CB -0.589 41.476 42.059 0.010 0.000 1.057 282 L HN 0.374 nan 8.230 nan 0.000 0.435 283 G N -0.131 108.673 108.800 0.005 0.000 2.349 283 G HA2 0.097 4.035 3.960 -0.035 0.000 0.281 283 G HA3 0.097 4.035 3.960 -0.035 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 0.450 120.848 120.400 -0.003 0.000 2.442 284 K HA -0.011 4.288 4.320 -0.035 0.000 0.198 284 K C 0.616 177.213 176.600 -0.005 0.000 1.042 284 K CA 1.106 57.390 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 -4.219 110.333 114.554 -0.005 0.000 3.012 285 T HA 0.177 4.506 4.350 -0.035 0.000 0.330 285 T C -2.663 172.034 174.700 -0.003 0.000 1.321 285 T CA -1.506 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 1.469 178.768 177.300 -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 4.111 4.350 -0.035 0.000 0.191 287 E C 1.733 178.329 176.600 -0.007 0.000 0.987 287 E CA 1.650 58.045 56.400 -0.007 0.000 0.799 287 E CB -1.120 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 0.021 120.217 120.200 -0.007 0.000 2.204 288 E HA -0.112 4.217 4.350 -0.035 0.000 0.195 288 E C 2.125 178.727 176.600 0.002 0.000 0.990 288 E CA 1.244 57.641 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 3.946 4.120 -0.035 0.000 0.246 289 V C 2.230 178.328 176.094 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 4.179 4.350 -0.035 0.000 0.263 290 T C 2.048 176.745 174.700 -0.005 0.000 1.039 290 T CA 1.472 63.571 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 0.503 121.000 120.500 -0.006 0.000 2.113 291 R HA -0.158 4.161 4.340 -0.035 0.000 0.231 291 R C 2.520 178.827 176.300 0.011 0.000 1.129 291 R CA 2.189 58.284 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 4.091 4.350 -0.035 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 2.295 122.220 119.914 0.019 0.000 2.220 293 V HA -0.340 3.759 4.120 -0.035 0.000 0.250 293 V C 2.270 178.370 176.094 0.010 0.000 1.056 293 V CA 2.346 64.654 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 0.057 118.760 118.700 0.004 0.000 2.069 294 N HA -0.284 4.435 4.740 -0.035 0.000 0.196 294 N C 1.886 177.409 175.510 0.023 0.000 1.024 294 N CA 2.147 55.197 53.050 0.001 0.000 0.869 294 N CB -0.386 38.088 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 4.399 4.350 -0.035 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 68.692 68.868 0.214 0.000 0.871 295 T HN 0.230 nan 8.240 nan 0.000 0.454 296 A N 1.317 124.142 122.820 0.007 0.000 1.883 296 A HA -0.000 4.299 4.320 -0.035 0.000 0.217 296 A C 2.653 180.193 177.584 -0.073 0.000 1.186 296 A CA 2.033 54.030 52.037 -0.067 0.000 0.624 296 A CB -1.250 17.726 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 3.863 4.120 -0.035 0.000 0.250 297 V C 2.972 179.057 176.094 -0.016 0.000 1.061 297 V CA 1.825 64.115 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 -0.099 122.725 122.820 0.007 0.000 1.898 298 A HA -0.108 4.191 4.320 -0.035 0.000 0.216 298 A C 2.222 179.763 177.584 -0.071 0.000 1.181 298 A CA 1.579 53.629 52.037 0.022 0.000 0.620 298 A CB -0.435 18.669 19.000 0.174 0.000 0.819 298 A HN 0.486 nan 8.150 nan 0.000 0.442 299 L N -0.752 120.386 121.223 -0.141 0.000 1.994 299 L HA -0.173 4.146 4.340 -0.035 0.000 0.208 299 L C 2.846 179.585 176.870 -0.217 0.000 1.071 299 L CA 1.893 56.578 54.840 -0.257 0.000 0.745 299 L CB -1.210 40.553 42.059 -0.493 0.000 0.892 299 L HN 0.356 nan 8.230 nan 0.000 0.431 300 T N 0.584 115.038 114.554 -0.166 0.000 2.635 300 T HA -0.216 4.113 4.350 -0.035 0.000 0.267 300 T C 1.970 176.685 174.700 0.024 0.000 1.040 300 T CA 1.371 63.428 62.100 -0.072 0.000 1.156 300 T CB -0.355 68.521 68.868 0.013 0.000 0.863 300 T HN 0.198 nan 8.240 nan 0.000 0.430 301 L N 0.853 122.091 121.223 0.024 0.000 2.191 301 L HA -0.100 4.219 4.340 -0.035 0.000 0.212 301 L C 2.864 179.715 176.870 -0.032 0.000 1.103 301 L CA 0.946 55.814 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 -0.355 115.282 115.700 -0.104 0.000 2.355 302 S HA -0.193 4.256 4.470 -0.035 0.000 0.222 302 S C 2.191 176.678 174.600 -0.189 0.000 1.031 302 S CA 1.491 59.596 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 0.801 119.946 119.300 -0.260 0.000 2.403 303 C HA -0.017 4.422 4.460 -0.035 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 0.808 120.712 119.950 -0.076 0.000 2.925 304 F HA 0.442 4.947 4.527 -0.036 0.000 0.302 304 F C 1.609 177.308 175.800 -0.168 0.000 1.189 304 F CA 0.201 58.117 58.000 -0.140 0.000 1.346 304 F CB -0.613 38.177 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 -0.531 0.000 2.175 305 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.244 305 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.244 305 G C 0.389 174.974 174.900 -0.526 0.000 0.982 305 G CA 0.060 44.493 45.100 -1.112 0.000 0.641 305 G HN 0.252 nan 8.290 nan 0.000 0.527 306 T N 2.347 116.733 114.554 -0.280 0.000 2.743 306 T HA 0.425 4.754 4.350 -0.035 0.000 0.290 306 T C 0.554 175.143 174.700 -0.185 0.000 0.908 306 T CA 0.366 62.363 62.100 -0.172 0.000 1.092 306 T CB 0.985 69.798 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 0.324 4.622 4.320 -0.035 0.000 0.264 307 K C 1.327 177.885 176.600 -0.069 0.000 1.000 307 K CA -0.763 55.452 56.287 -0.119 0.000 0.929 307 K CB 1.099 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 4.226 4.340 -0.035 0.000 0.208 308 R C 1.387 177.678 176.300 -0.015 0.000 1.033 308 R CA 1.018 57.101 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 4.417 4.350 -0.035 0.000 0.196 309 E C 0.487 177.084 176.600 -0.006 0.000 1.047 309 E CA 0.433 56.832 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 3.800 3.960 -0.035 0.000 0.686 310 G HA3 -0.139 3.800 3.960 -0.035 0.000 0.686 310 G C -1.347 173.550 174.900 -0.006 0.000 1.274 310 G CA -0.451 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 0.036 118.734 118.700 -0.003 0.000 2.329 311 N HA 0.736 5.455 4.740 -0.035 0.000 0.282 311 N C -0.832 174.705 175.510 0.044 0.000 1.198 311 N CA -0.883 52.169 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 -0.716 118.337 119.070 -0.027 0.000 2.974 312 H HA 0.409 4.944 4.556 -0.035 0.000 0.366 312 H C -1.421 173.972 175.328 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 2.964 123.471 120.400 0.178 0.000 2.326 313 K HA 0.238 4.537 4.320 -0.035 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 0.530 33.101 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 0.065 63.200 63.100 0.057 0.000 0.791 314 P CB 0.539 32.238 31.700 -0.001 0.000 0.978 315 E N -2.791 117.466 120.200 0.095 0.000 3.799 315 E HA -0.181 4.148 4.350 -0.035 0.000 0.320 315 E C -0.516 176.102 176.600 0.029 0.000 0.760 315 E CA 1.080 57.511 56.400 0.052 0.000 1.153 315 E CB -1.884 27.828 29.700 0.021 0.000 1.589 315 E HN 0.455 nan 8.360 nan 0.000 0.448 316 T N 0.869 115.452 114.554 0.049 0.000 2.767 316 T HA 0.303 4.632 4.350 -0.035 0.000 0.284 316 T C -0.512 174.155 174.700 -0.055 0.000 0.973 316 T CA -0.563 61.488 62.100 -0.081 0.000 0.996 316 T CB 1.326 70.039 68.868 -0.259 0.000 0.927 316 T HN 0.046 nan 8.240 nan 0.000 0.456 317 D N 1.554 121.898 120.400 -0.092 0.000 2.428 317 D HA 0.226 4.844 4.640 -0.035 0.000 0.221 317 D C 0.039 176.301 176.300 -0.064 0.000 1.123 317 D CA -0.347 53.643 54.000 -0.017 0.000 0.869 317 D CB 0.323 41.116 40.800 -0.011 0.000 1.032 317 D HN 0.526 nan 8.370 nan 0.000 0.506 318 Y N 2.317 122.617 120.300 -0.001 0.000 2.578 318 Y HA 0.138 4.667 4.550 -0.035 0.000 0.297 318 Y C 0.662 176.557 175.900 -0.007 0.000 1.176 318 Y CA 0.108 58.207 58.100 -0.001 0.000 1.315 318 Y CB 0.076 38.533 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 4.319 4.340 -0.035 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