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 1p8s_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFCVDG 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 0.107 0.000 0.988 6 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 P HA 0.300 nan 4.420 nan 0.000 0.272 7 P C -0.739 176.606 177.300 0.075 0.000 1.223 7 P CA -0.337 62.811 63.100 0.081 0.000 0.784 7 P CB 0.459 32.191 31.700 0.052 0.000 0.923 8 I N 1.719 122.282 120.570 -0.011 0.000 2.607 8 I HA 0.322 4.492 4.170 0.001 0.000 0.290 8 I C -0.207 175.858 176.117 -0.087 0.000 1.129 8 I CA -0.539 60.683 61.300 -0.130 0.000 1.042 8 I CB 1.965 39.745 38.000 -0.366 0.000 1.242 8 I HN 0.362 nan 8.210 nan 0.000 0.421 9 E N 5.685 125.846 120.200 -0.065 0.000 2.235 9 E HA 0.479 4.830 4.350 0.001 0.000 0.252 9 E C -1.261 175.326 176.600 -0.022 0.000 0.886 9 E CA -0.584 55.801 56.400 -0.024 0.000 0.767 9 E CB 1.160 30.863 29.700 0.003 0.000 1.205 9 E HN 0.371 nan 8.360 nan 0.000 0.421 10 I N 5.562 126.126 120.570 -0.011 0.000 2.517 10 I HA 0.131 4.301 4.170 0.001 0.000 0.285 10 I C -0.232 175.914 176.117 0.049 0.000 1.106 10 I CA 0.528 61.830 61.300 0.004 0.000 1.402 10 I CB 0.394 38.392 38.000 -0.004 0.000 1.399 10 I HN 0.530 nan 8.210 nan 0.000 0.535 11 I N 6.073 126.660 120.570 0.028 0.000 2.382 11 I HA 0.377 4.547 4.170 0.001 0.000 0.286 11 I C 0.717 176.870 176.117 0.062 0.000 1.002 11 I CA -0.558 60.761 61.300 0.031 0.000 1.135 11 I CB 1.503 39.465 38.000 -0.063 0.000 1.288 11 I HN 0.655 nan 8.210 nan 0.000 0.448 12 G N 4.968 113.814 108.800 0.076 0.000 2.372 12 G HA2 0.482 4.442 3.960 0.001 0.000 0.286 12 G HA3 0.482 4.442 3.960 0.001 0.000 0.286 12 G C 0.009 174.974 174.900 0.109 0.000 1.153 12 G CA -0.270 44.876 45.100 0.076 0.000 0.985 12 G HN 0.756 nan 8.290 nan 0.000 0.429 13 A N 5.761 128.704 122.820 0.205 0.000 2.786 13 A HA 0.634 4.954 4.320 0.001 0.000 0.346 13 A C -2.232 175.628 177.584 0.461 0.000 1.265 13 A CA -1.441 50.852 52.037 0.426 0.000 0.858 13 A CB 1.146 20.364 19.000 0.363 0.000 1.118 13 A HN 0.470 nan 8.150 nan 0.000 0.482 14 P HA 0.279 nan 4.420 nan 0.000 0.232 14 P C -1.013 176.610 177.300 0.538 0.000 1.814 14 P CA 0.119 63.447 63.100 0.380 0.000 1.085 14 P CB -0.290 31.545 31.700 0.226 0.000 1.901 15 F N 1.989 122.055 119.950 0.194 0.000 2.561 15 F HA 0.464 4.991 4.527 0.001 0.000 0.321 15 F C 0.870 176.669 175.800 -0.003 0.000 1.065 15 F CA -0.304 57.687 58.000 -0.015 0.000 0.934 15 F CB 2.276 41.055 39.000 -0.368 0.000 1.215 15 F HN 0.106 nan 8.300 nan 0.000 0.471 16 S N 0.887 116.209 115.700 -0.631 0.000 2.560 16 S HA 0.118 4.588 4.470 0.001 0.000 0.281 16 S C 1.091 175.368 174.600 -0.538 0.000 1.075 16 S CA -0.356 57.599 58.200 -0.409 0.000 1.295 16 S CB 0.011 63.078 63.200 -0.222 0.000 1.156 16 S HN 0.500 nan 8.310 nan 0.000 0.627 17 K N 2.682 122.499 120.400 -0.971 0.000 2.228 17 K HA 0.045 4.365 4.320 0.001 0.000 0.205 17 K C 1.974 178.404 176.600 -0.284 0.000 1.045 17 K CA 1.524 57.453 56.287 -0.598 0.000 0.931 17 K CB -1.247 30.860 32.500 -0.656 0.000 0.727 17 K HN 0.566 nan 8.250 nan 0.000 0.458 18 G N 0.249 108.913 108.800 -0.228 0.000 2.507 18 G HA2 -0.278 3.682 3.960 0.001 0.000 0.221 18 G HA3 -0.278 3.682 3.960 0.001 0.000 0.221 18 G C 0.408 175.281 174.900 -0.045 0.000 1.119 18 G CA 1.522 46.652 45.100 0.050 0.000 0.751 18 G HN 0.487 nan 8.290 nan 0.000 0.574 19 Q N -1.878 117.809 119.800 -0.189 0.000 2.615 19 Q HA 0.502 4.842 4.340 0.001 0.000 0.298 19 Q C -2.295 173.597 176.000 -0.181 0.000 1.023 19 Q CA -1.546 54.098 55.803 -0.265 0.000 0.768 19 Q CB 1.060 29.430 28.738 -0.614 0.000 1.500 19 Q HN -0.037 nan 8.270 nan 0.000 0.441 20 P HA -0.093 nan 4.420 nan 0.000 0.219 20 P C -0.498 176.748 177.300 -0.090 0.000 1.150 20 P CA 0.848 63.891 63.100 -0.094 0.000 0.814 20 P CB 0.358 32.020 31.700 -0.063 0.000 0.787 21 R N 1.089 121.526 120.500 -0.105 0.000 2.248 21 R HA 0.416 4.757 4.340 0.001 0.000 0.337 21 R C 0.944 177.195 176.300 -0.081 0.000 1.085 21 R CA -0.310 55.742 56.100 -0.079 0.000 0.934 21 R CB 0.417 30.674 30.300 -0.072 0.000 1.034 21 R HN 0.081 nan 8.270 nan 0.000 0.465 22 G N 0.341 109.103 108.800 -0.065 0.000 2.527 22 G HA2 0.405 4.366 3.960 0.001 0.000 0.248 22 G HA3 0.405 4.366 3.960 0.001 0.000 0.248 22 G C 0.782 175.656 174.900 -0.043 0.000 1.231 22 G CA 0.334 45.397 45.100 -0.062 0.000 0.838 22 G HN 0.683 nan 8.290 nan 0.000 0.570 23 G N -1.185 107.594 108.800 -0.035 0.000 2.705 23 G HA2 -0.159 3.802 3.960 0.001 0.000 0.193 23 G HA3 -0.159 3.802 3.960 0.001 0.000 0.193 23 G C 1.317 176.213 174.900 -0.006 0.000 1.015 23 G CA 0.784 45.874 45.100 -0.016 0.000 0.743 23 G HN 1.603 nan 8.290 nan 0.000 0.476 24 V N 0.903 120.809 119.914 -0.014 0.000 2.759 24 V HA 0.049 4.169 4.120 0.001 0.000 0.256 24 V C 2.333 178.450 176.094 0.039 0.000 1.080 24 V CA 2.305 64.610 62.300 0.008 0.000 1.101 24 V CB -0.357 31.465 31.823 -0.001 0.000 0.698 24 V HN 0.589 nan 8.190 nan 0.000 0.477 25 E N 1.517 121.740 120.200 0.039 0.000 2.516 25 E HA -0.155 4.195 4.350 0.001 0.000 0.199 25 E C 1.552 178.197 176.600 0.076 0.000 1.069 25 E CA 0.804 57.257 56.400 0.088 0.000 0.876 25 E CB -0.264 29.490 29.700 0.091 0.000 0.843 25 E HN 0.668 nan 8.360 nan 0.000 0.530 26 K N 0.331 120.759 120.400 0.048 0.000 2.361 26 K HA 0.139 4.459 4.320 0.001 0.000 0.194 26 K C 1.904 178.528 176.600 0.039 0.000 1.032 26 K CA 0.412 56.722 56.287 0.038 0.000 1.048 26 K CB 0.286 32.800 32.500 0.023 0.000 0.842 26 K HN 0.209 nan 8.250 nan 0.000 0.526 27 G N 3.246 112.074 108.800 0.046 0.000 2.586 27 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 27 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 27 G C -1.120 173.806 174.900 0.042 0.000 1.216 27 G CA 0.893 46.018 45.100 0.043 0.000 0.786 27 G HN 0.180 nan 8.290 nan 0.000 0.583 28 P HA -0.208 nan 4.420 nan 0.000 0.214 28 P C 2.234 179.553 177.300 0.031 0.000 1.172 28 P CA 2.548 65.677 63.100 0.047 0.000 0.925 28 P CB -0.365 31.372 31.700 0.062 0.000 0.793 29 A N -0.847 121.991 122.820 0.030 0.000 2.084 29 A HA -0.177 4.143 4.320 0.001 0.000 0.221 29 A C 2.234 179.828 177.584 0.016 0.000 1.161 29 A CA 2.235 54.284 52.037 0.020 0.000 0.653 29 A CB -1.521 17.491 19.000 0.020 0.000 0.802 29 A HN 0.264 nan 8.150 nan 0.000 0.457 30 A N -0.857 121.974 122.820 0.018 0.000 1.943 30 A HA 0.256 4.577 4.320 0.001 0.000 0.213 30 A C 2.053 179.644 177.584 0.011 0.000 1.181 30 A CA 0.955 53.001 52.037 0.014 0.000 0.653 30 A CB -0.317 18.692 19.000 0.016 0.000 0.833 30 A HN 0.427 nan 8.150 nan 0.000 0.451 31 L N -1.024 120.207 121.223 0.013 0.000 2.131 31 L HA -0.052 4.288 4.340 0.001 0.000 0.206 31 L C 2.793 179.666 176.870 0.005 0.000 1.087 31 L CA 0.716 55.561 54.840 0.008 0.000 0.767 31 L CB -0.365 41.699 42.059 0.009 0.000 0.917 31 L HN 0.314 nan 8.230 nan 0.000 0.441 32 R N 0.097 120.602 120.500 0.007 0.000 2.075 32 R HA -0.166 4.175 4.340 0.001 0.000 0.232 32 R C 2.267 178.568 176.300 0.001 0.000 1.126 32 R CA 1.028 57.129 56.100 0.003 0.000 0.963 32 R CB -0.181 30.121 30.300 0.004 0.000 0.858 32 R HN 0.061 nan 8.270 nan 0.000 0.435 33 K N 1.174 121.575 120.400 0.003 0.000 2.063 33 K HA -0.081 4.240 4.320 0.001 0.000 0.208 33 K C 1.674 178.275 176.600 0.001 0.000 1.048 33 K CA 1.706 57.994 56.287 0.002 0.000 0.928 33 K CB -0.372 32.131 32.500 0.004 0.000 0.713 33 K HN 0.152 nan 8.250 nan 0.000 0.442 34 A N -0.777 122.044 122.820 0.002 0.000 2.248 34 A HA 0.174 4.494 4.320 0.001 0.000 0.210 34 A C 1.355 178.939 177.584 0.000 0.000 1.174 34 A CA 1.183 53.221 52.037 0.002 0.000 0.750 34 A CB -0.787 18.215 19.000 0.003 0.000 0.780 34 A HN 0.570 nan 8.150 nan 0.000 0.478 35 G N -1.983 106.816 108.800 -0.002 0.000 2.141 35 G HA2 -0.237 3.723 3.960 0.001 0.000 0.231 35 G HA3 -0.237 3.723 3.960 0.001 0.000 0.231 35 G C 0.703 175.598 174.900 -0.008 0.000 0.984 35 G CA 0.530 45.628 45.100 -0.004 0.000 0.660 35 G HN 0.740 nan 8.290 nan 0.000 0.525 36 L N 0.987 122.205 121.223 -0.008 0.000 1.978 36 L HA -0.102 4.238 4.340 0.001 0.000 0.218 36 L C 2.964 179.821 176.870 -0.022 0.000 1.075 36 L CA 3.084 57.916 54.840 -0.014 0.000 0.767 36 L CB -0.910 41.142 42.059 -0.011 0.000 0.890 36 L HN 0.382 nan 8.230 nan 0.000 0.434 37 V N -0.424 119.477 119.914 -0.021 0.000 2.252 37 V HA -0.320 3.801 4.120 0.001 0.000 0.249 37 V C 2.510 178.587 176.094 -0.028 0.000 1.056 37 V CA 2.152 64.436 62.300 -0.028 0.000 1.022 37 V CB -0.845 30.966 31.823 -0.021 0.000 0.641 37 V HN 0.466 nan 8.190 nan 0.000 0.445 38 E N -0.329 119.859 120.200 -0.019 0.000 2.285 38 E HA -0.079 4.272 4.350 0.001 0.000 0.194 38 E C 2.148 178.740 176.600 -0.014 0.000 0.997 38 E CA 0.570 56.961 56.400 -0.014 0.000 0.845 38 E CB -0.248 29.446 29.700 -0.009 0.000 0.782 38 E HN 0.537 nan 8.360 nan 0.000 0.491 39 K N 0.233 120.623 120.400 -0.016 0.000 2.025 39 K HA -0.046 4.274 4.320 0.001 0.000 0.207 39 K C 2.048 178.636 176.600 -0.020 0.000 1.049 39 K CA 0.879 57.158 56.287 -0.014 0.000 0.933 39 K CB -0.202 32.291 32.500 -0.013 0.000 0.714 39 K HN 0.133 nan 8.250 nan 0.000 0.438 40 L N 1.256 122.456 121.223 -0.038 0.000 2.046 40 L HA -0.212 4.128 4.340 0.001 0.000 0.208 40 L C 2.101 178.945 176.870 -0.043 0.000 1.077 40 L CA 1.415 56.216 54.840 -0.066 0.000 0.747 40 L CB -0.313 41.670 42.059 -0.126 0.000 0.896 40 L HN 0.147 nan 8.230 nan 0.000 0.432 41 K N -0.117 120.265 120.400 -0.030 0.000 2.442 41 K HA -0.181 4.139 4.320 0.001 0.000 0.199 41 K C 1.683 178.289 176.600 0.011 0.000 1.044 41 K CA 0.850 57.133 56.287 -0.007 0.000 0.941 41 K CB -0.072 32.423 32.500 -0.008 0.000 0.759 41 K HN 0.445 nan 8.250 nan 0.000 0.472 42 E N 0.607 120.812 120.200 0.008 0.000 2.285 42 E HA -0.069 4.281 4.350 0.001 0.000 0.194 42 E C 0.953 177.574 176.600 0.034 0.000 0.997 42 E CA 0.770 57.182 56.400 0.019 0.000 0.845 42 E CB 0.097 29.804 29.700 0.012 0.000 0.782 42 E HN 0.400 nan 8.360 nan 0.000 0.491 43 T N -0.427 114.154 114.554 0.045 0.000 2.729 43 T HA 0.007 4.357 4.350 0.001 0.000 0.298 43 T C 1.059 175.840 174.700 0.135 0.000 1.013 43 T CA -0.443 61.713 62.100 0.093 0.000 0.957 43 T CB 0.722 69.660 68.868 0.118 0.000 1.130 43 T HN 0.132 nan 8.240 nan 0.000 0.526 44 E N -0.960 119.354 120.200 0.191 0.000 2.512 44 E HA 0.048 4.398 4.350 0.001 0.000 0.195 44 E C -0.677 175.953 176.600 0.051 0.000 1.083 44 E CA 0.001 56.458 56.400 0.095 0.000 0.873 44 E CB -0.363 29.359 29.700 0.037 0.000 0.897 44 E HN 0.628 nan 8.360 nan 0.000 0.514 45 Y N 0.561 120.857 120.300 -0.006 0.000 2.568 45 Y HA 0.355 4.905 4.550 0.001 0.000 0.327 45 Y C 0.541 176.411 175.900 -0.049 0.000 1.163 45 Y CA -1.475 56.607 58.100 -0.030 0.000 1.219 45 Y CB 0.957 39.368 38.460 -0.081 0.000 1.308 45 Y HN -0.111 nan 8.280 nan 0.000 0.503 46 N N 0.279 119.058 118.700 0.132 0.000 2.430 46 N HA 0.489 5.229 4.740 0.001 0.000 0.292 46 N C -1.738 173.783 175.510 0.019 0.000 1.051 46 N CA -0.195 52.885 53.050 0.050 0.000 0.917 46 N CB 1.845 40.349 38.487 0.029 0.000 1.164 46 N HN 0.262 nan 8.380 nan 0.000 0.484 47 V N 3.121 123.029 119.914 -0.011 0.000 2.443 47 V HA 0.397 4.518 4.120 0.001 0.000 0.293 47 V C 0.082 176.160 176.094 -0.028 0.000 1.021 47 V CA -0.758 61.516 62.300 -0.044 0.000 0.848 47 V CB 1.721 33.504 31.823 -0.067 0.000 0.998 47 V HN 0.530 nan 8.190 nan 0.000 0.424 48 R N 2.907 123.394 120.500 -0.022 0.000 2.360 48 R HA 0.371 4.711 4.340 0.001 0.000 0.318 48 R C -1.115 175.187 176.300 0.003 0.000 0.950 48 R CA -0.598 55.497 56.100 -0.007 0.000 0.837 48 R CB 1.330 31.634 30.300 0.007 0.000 1.165 48 R HN 0.754 nan 8.270 nan 0.000 0.458 49 D N 2.445 122.843 120.400 -0.004 0.000 2.325 49 D HA -0.017 4.624 4.640 0.001 0.000 0.251 49 D C 0.729 177.040 176.300 0.018 0.000 1.196 49 D CA 0.142 54.147 54.000 0.008 0.000 0.866 49 D CB 0.782 41.577 40.800 -0.009 0.000 1.101 49 D HN 0.624 nan 8.370 nan 0.000 0.476 50 H N 3.703 122.754 119.070 -0.031 0.000 2.495 50 H HA 0.086 4.642 4.556 0.001 0.000 0.287 50 H C 0.899 176.205 175.328 -0.037 0.000 1.033 50 H CA 1.342 57.371 56.048 -0.032 0.000 1.307 50 H CB 0.311 30.057 29.762 -0.028 0.000 1.401 50 H HN 0.698 nan 8.280 nan 0.000 0.555 51 G N 0.752 109.567 108.800 0.025 0.000 2.685 51 G HA2 -0.197 3.763 3.960 0.001 0.000 0.387 51 G HA3 -0.197 3.763 3.960 0.001 0.000 0.387 51 G C -1.326 173.592 174.900 0.031 0.000 1.324 51 G CA -0.180 44.911 45.100 -0.015 0.000 0.878 51 G HN 0.355 nan 8.290 nan 0.000 0.527 52 D N 0.677 121.066 120.400 -0.017 0.000 2.232 52 D HA 0.456 5.097 4.640 0.001 0.000 0.242 52 D C 0.904 177.125 176.300 -0.132 0.000 1.093 52 D CA -0.187 53.787 54.000 -0.043 0.000 0.845 52 D CB 1.280 42.059 40.800 -0.035 0.000 1.124 52 D HN 0.487 nan 8.370 nan 0.000 0.467 53 L N 1.637 122.724 121.223 -0.228 0.000 2.455 53 L HA 0.212 4.552 4.340 0.001 0.000 0.272 53 L C 0.923 177.364 176.870 -0.714 0.000 1.174 53 L CA -0.338 54.245 54.840 -0.429 0.000 0.869 53 L CB 0.325 42.066 42.059 -0.530 0.000 1.130 53 L HN 0.286 nan 8.230 nan 0.000 0.474 54 A N 4.379 126.931 122.820 -0.446 0.000 2.362 54 A HA 0.536 4.856 4.320 0.001 0.000 0.276 54 A C -0.681 176.691 177.584 -0.353 0.000 1.153 54 A CA -0.266 51.574 52.037 -0.328 0.000 0.813 54 A CB -0.171 18.745 19.000 -0.141 0.000 1.081 54 A HN 0.469 nan 8.150 nan 0.000 0.507 55 F N 3.178 123.158 119.950 0.050 0.000 2.334 55 F HA 0.342 4.869 4.527 0.001 0.000 0.367 55 F C 0.685 176.522 175.800 0.062 0.000 1.115 55 F CA -1.000 57.030 58.000 0.051 0.000 1.116 55 F CB 1.126 40.205 39.000 0.132 0.000 1.230 55 F HN 0.461 nan 8.300 nan 0.000 0.484 56 V N 0.359 120.390 119.914 0.196 0.000 2.540 56 V HA 0.102 4.222 4.120 0.001 0.000 0.297 56 V C 0.314 176.493 176.094 0.140 0.000 1.024 56 V CA -0.456 61.918 62.300 0.124 0.000 1.105 56 V CB 0.426 32.288 31.823 0.066 0.000 0.938 56 V HN 0.556 nan 8.190 nan 0.000 0.482 57 D N 3.439 123.913 120.400 0.123 0.000 2.304 57 D HA 0.346 4.987 4.640 0.001 0.000 0.250 57 D C -0.363 175.986 176.300 0.081 0.000 1.107 57 D CA -0.123 53.946 54.000 0.116 0.000 0.885 57 D CB 1.965 42.823 40.800 0.097 0.000 1.192 57 D HN 0.580 nan 8.370 nan 0.000 0.436 58 V N 6.139 126.100 119.914 0.079 0.000 2.385 58 V HA 0.229 4.349 4.120 0.001 0.000 0.269 58 V C -1.760 174.366 176.094 0.054 0.000 1.043 58 V CA -1.357 60.977 62.300 0.058 0.000 0.906 58 V CB 0.906 32.762 31.823 0.054 0.000 0.995 58 V HN 0.457 nan 8.190 nan 0.000 0.467 59 P HA 0.136 nan 4.420 nan 0.000 0.271 59 P C 0.091 177.417 177.300 0.042 0.000 1.216 59 P CA -0.037 63.088 63.100 0.041 0.000 0.776 59 P CB 0.386 32.107 31.700 0.034 0.000 0.881 60 N N 0.815 119.540 118.700 0.042 0.000 2.746 60 N HA -0.179 4.561 4.740 0.001 0.000 0.250 60 N C -0.520 175.023 175.510 0.056 0.000 1.055 60 N CA 0.669 53.746 53.050 0.045 0.000 0.699 60 N CB -1.773 36.739 38.487 0.041 0.000 0.919 60 N HN 0.473 nan 8.380 nan 0.000 0.548 61 D N 0.028 120.464 120.400 0.061 0.000 2.688 61 D HA 0.160 4.801 4.640 0.001 0.000 0.228 61 D C -0.411 175.941 176.300 0.087 0.000 1.116 61 D CA 0.083 54.128 54.000 0.075 0.000 1.023 61 D CB -0.267 40.581 40.800 0.079 0.000 1.100 61 D HN 0.258 nan 8.370 nan 0.000 0.487 62 S N 2.250 118.004 115.700 0.089 0.000 2.558 62 S HA 0.109 4.579 4.470 0.001 0.000 0.287 62 S C -2.198 172.481 174.600 0.132 0.000 1.321 62 S CA -0.724 57.534 58.200 0.096 0.000 1.048 62 S CB 0.563 63.819 63.200 0.094 0.000 0.844 62 S HN 0.384 nan 8.310 nan 0.000 0.512 63 P HA 0.227 nan 4.420 nan 0.000 0.281 63 P C -0.784 176.639 177.300 0.205 0.000 1.252 63 P CA -0.419 62.774 63.100 0.156 0.000 0.778 63 P CB 0.234 31.995 31.700 0.103 0.000 0.895 64 F N 4.904 124.910 119.950 0.093 0.000 2.439 64 F HA 0.105 4.632 4.527 0.001 0.000 0.356 64 F C 1.415 177.259 175.800 0.074 0.000 1.161 64 F CA 0.598 58.654 58.000 0.094 0.000 1.151 64 F CB -0.531 38.548 39.000 0.131 0.000 1.222 64 F HN 0.537 nan 8.300 nan 0.000 0.558 65 Q N 2.478 122.159 119.800 -0.197 0.000 2.108 65 Q HA -0.375 3.965 4.340 0.001 0.000 0.376 65 Q C 1.299 177.275 176.000 -0.040 0.000 1.048 65 Q CA 2.582 58.276 55.803 -0.182 0.000 0.965 65 Q CB -1.364 27.190 28.738 -0.307 0.000 2.066 65 Q HN 0.713 nan 8.270 nan 0.000 0.828 66 I N 0.193 120.760 120.570 -0.005 0.000 2.810 66 I HA 0.023 4.194 4.170 0.001 0.000 0.262 66 I C 0.678 176.844 176.117 0.082 0.000 1.131 66 I CA 0.195 61.514 61.300 0.032 0.000 1.453 66 I CB 0.507 38.519 38.000 0.019 0.000 1.161 66 I HN 0.103 nan 8.210 nan 0.000 0.444 67 V N 3.048 123.044 119.914 0.136 0.000 2.843 67 V HA -0.154 3.966 4.120 0.001 0.000 0.305 67 V C 0.157 176.355 176.094 0.174 0.000 1.120 67 V CA 0.697 63.105 62.300 0.181 0.000 1.254 67 V CB -0.383 31.608 31.823 0.281 0.000 0.901 67 V HN 0.287 nan 8.190 nan 0.000 0.503 68 K N 3.448 123.939 120.400 0.152 0.000 2.259 68 K HA 0.424 4.745 4.320 0.001 0.000 0.252 68 K C 0.209 176.897 176.600 0.146 0.000 0.936 68 K CA -0.869 55.494 56.287 0.127 0.000 0.810 68 K CB 1.113 33.662 32.500 0.080 0.000 1.143 68 K HN 0.707 nan 8.250 nan 0.000 0.427 69 N N 1.447 120.227 118.700 0.134 0.000 2.727 69 N HA -0.136 4.604 4.740 0.001 0.000 0.249 69 N C -1.812 173.815 175.510 0.194 0.000 1.048 69 N CA 0.384 53.517 53.050 0.139 0.000 0.714 69 N CB -0.818 37.732 38.487 0.105 0.000 0.959 69 N HN 0.566 nan 8.380 nan 0.000 0.544 70 P HA -0.190 nan 4.420 nan 0.000 0.215 70 P C 1.268 178.641 177.300 0.121 0.000 1.157 70 P CA 1.353 64.632 63.100 0.298 0.000 0.868 70 P CB 0.107 31.987 31.700 0.300 0.000 0.788 71 R N -0.066 120.476 120.500 0.070 0.000 2.075 71 R HA 0.002 4.342 4.340 0.001 0.000 0.232 71 R C 2.763 179.054 176.300 -0.014 0.000 1.126 71 R CA 1.482 57.576 56.100 -0.010 0.000 0.963 71 R CB -0.953 29.363 30.300 0.026 0.000 0.858 71 R HN 0.192 nan 8.270 nan 0.000 0.435 72 S N 0.693 116.435 115.700 0.071 0.000 2.359 72 S HA -0.106 4.364 4.470 0.001 0.000 0.224 72 S C 2.129 176.823 174.600 0.157 0.000 1.035 72 S CA 1.348 59.627 58.200 0.133 0.000 1.018 72 S CB -0.176 63.138 63.200 0.189 0.000 0.876 72 S HN 0.070 nan 8.310 nan 0.000 0.448 73 V N 1.494 121.541 119.914 0.221 0.000 2.515 73 V HA -0.073 4.048 4.120 0.001 0.000 0.250 73 V C 2.489 178.469 176.094 -0.191 0.000 1.058 73 V CA 1.704 64.118 62.300 0.189 0.000 1.064 73 V CB -1.339 30.719 31.823 0.392 0.000 0.675 73 V HN 0.578 nan 8.190 nan 0.000 0.461 74 G N 0.301 108.850 108.800 -0.418 0.000 2.404 74 G HA2 -0.179 3.781 3.960 0.001 0.000 0.214 74 G HA3 -0.179 3.781 3.960 0.001 0.000 0.214 74 G C 1.586 176.344 174.900 -0.238 0.000 1.189 74 G CA 0.605 45.264 45.100 -0.736 0.000 0.789 74 G HN 0.478 nan 8.290 nan 0.000 0.533 75 K N 1.021 121.302 120.400 -0.197 0.000 2.032 75 K HA -0.063 4.258 4.320 0.001 0.000 0.209 75 K C 2.894 179.366 176.600 -0.212 0.000 1.048 75 K CA 1.148 57.335 56.287 -0.167 0.000 0.927 75 K CB -0.437 32.008 32.500 -0.091 0.000 0.712 75 K HN 0.253 nan 8.250 nan 0.000 0.441 76 A N 2.783 125.426 122.820 -0.295 0.000 1.849 76 A HA -0.273 4.047 4.320 0.001 0.000 0.217 76 A C 2.045 179.426 177.584 -0.337 0.000 1.202 76 A CA 1.998 53.776 52.037 -0.432 0.000 0.629 76 A CB -0.847 17.352 19.000 -1.336 0.000 0.834 76 A HN 0.298 nan 8.150 nan 0.000 0.447 77 N N -0.449 118.040 118.700 -0.351 0.000 2.060 77 N HA -0.240 4.500 4.740 0.001 0.000 0.195 77 N C 1.805 177.195 175.510 -0.201 0.000 1.028 77 N CA 1.854 54.844 53.050 -0.100 0.000 0.861 77 N CB -0.458 38.141 38.487 0.187 0.000 1.029 77 N HN 0.775 nan 8.380 nan 0.000 0.428 78 E N 0.760 120.661 120.200 -0.498 0.000 2.160 78 E HA -0.222 4.129 4.350 0.001 0.000 0.195 78 E C 1.815 178.003 176.600 -0.686 0.000 0.991 78 E CA 1.082 56.683 56.400 -1.332 0.000 0.810 78 E CB -0.009 28.810 29.700 -1.468 0.000 0.742 78 E HN 0.412 nan 8.360 nan 0.000 0.466 79 Q N -0.152 119.438 119.800 -0.350 0.000 2.398 79 Q HA -0.065 4.276 4.340 0.001 0.000 0.204 79 Q C 2.008 177.951 176.000 -0.096 0.000 0.932 79 Q CA 0.185 55.882 55.803 -0.177 0.000 0.916 79 Q CB 0.198 28.905 28.738 -0.053 0.000 1.024 79 Q HN 0.321 nan 8.270 nan 0.000 0.504 80 L N 0.184 121.360 121.223 -0.078 0.000 2.127 80 L HA 0.163 4.503 4.340 0.001 0.000 0.203 80 L C 2.107 178.953 176.870 -0.039 0.000 1.080 80 L CA 1.857 56.696 54.840 -0.003 0.000 0.768 80 L CB -0.572 41.512 42.059 0.042 0.000 0.924 80 L HN 0.157 nan 8.230 nan 0.000 0.444 81 A N -0.535 122.235 122.820 -0.083 0.000 2.015 81 A HA 0.031 4.351 4.320 0.001 0.000 0.219 81 A C 2.352 179.891 177.584 -0.075 0.000 1.163 81 A CA 1.353 53.370 52.037 -0.033 0.000 0.646 81 A CB -0.892 18.111 19.000 0.005 0.000 0.806 81 A HN 0.527 nan 8.150 nan 0.000 0.448 82 A N -0.694 122.038 122.820 -0.146 0.000 1.968 82 A HA 0.133 4.453 4.320 0.001 0.000 0.217 82 A C 2.102 179.638 177.584 -0.080 0.000 1.169 82 A CA 1.563 53.529 52.037 -0.118 0.000 0.638 82 A CB -0.466 18.442 19.000 -0.153 0.000 0.812 82 A HN 0.330 nan 8.150 nan 0.000 0.446 83 V N -0.832 119.028 119.914 -0.091 0.000 2.446 83 V HA -0.128 3.992 4.120 0.001 0.000 0.244 83 V C 2.503 178.517 176.094 -0.134 0.000 1.039 83 V CA 1.467 63.689 62.300 -0.130 0.000 1.045 83 V CB -0.553 31.154 31.823 -0.194 0.000 0.681 83 V HN 0.323 nan 8.190 nan 0.000 0.459 84 V N 0.790 120.653 119.914 -0.084 0.000 2.214 84 V HA -0.293 3.827 4.120 0.001 0.000 0.245 84 V C 2.822 178.903 176.094 -0.021 0.000 1.047 84 V CA 2.307 64.579 62.300 -0.046 0.000 0.998 84 V CB -1.335 30.499 31.823 0.017 0.000 0.633 84 V HN 0.535 nan 8.190 nan 0.000 0.446 85 A N -0.386 122.438 122.820 0.007 0.000 2.009 85 A HA -0.354 3.966 4.320 0.001 0.000 0.222 85 A C 2.132 179.715 177.584 -0.002 0.000 1.175 85 A CA 2.539 54.588 52.037 0.019 0.000 0.651 85 A CB -0.617 18.395 19.000 0.021 0.000 0.815 85 A HN 0.640 nan 8.150 nan 0.000 0.459 86 E N -0.339 119.850 120.200 -0.019 0.000 2.072 86 E HA -0.112 4.238 4.350 0.001 0.000 0.190 86 E C 2.193 178.788 176.600 -0.008 0.000 0.982 86 E CA 2.024 58.415 56.400 -0.015 0.000 0.803 86 E CB -0.414 29.276 29.700 -0.018 0.000 0.755 86 E HN 0.711 nan 8.360 nan 0.000 0.453 87 T N -1.981 112.560 114.554 -0.021 0.000 3.014 87 T HA -0.008 4.342 4.350 0.001 0.000 0.263 87 T C 1.689 176.395 174.700 0.009 0.000 1.078 87 T CA 0.390 62.486 62.100 -0.007 0.000 1.135 87 T CB -0.087 68.763 68.868 -0.030 0.000 0.895 87 T HN 0.002 nan 8.240 nan 0.000 0.480 88 Q N 0.987 120.792 119.800 0.009 0.000 2.230 88 Q HA 0.031 4.371 4.340 0.001 0.000 0.202 88 Q C 2.237 178.245 176.000 0.013 0.000 0.963 88 Q CA 0.948 56.773 55.803 0.038 0.000 0.866 88 Q CB -0.222 28.555 28.738 0.064 0.000 0.931 88 Q HN 0.634 nan 8.270 nan 0.000 0.452 89 K N 0.857 121.255 120.400 -0.004 0.000 2.148 89 K HA -0.068 4.252 4.320 0.001 0.000 0.204 89 K C 0.790 177.391 176.600 0.003 0.000 1.050 89 K CA 0.795 57.073 56.287 -0.015 0.000 0.942 89 K CB 0.203 32.697 32.500 -0.010 0.000 0.724 89 K HN 0.113 nan 8.250 nan 0.000 0.446 90 N N 0.729 119.438 118.700 0.016 0.000 2.322 90 N HA 0.034 4.774 4.740 0.001 0.000 0.216 90 N C -0.233 175.299 175.510 0.037 0.000 1.144 90 N CA 0.737 53.801 53.050 0.023 0.000 0.830 90 N CB 0.820 39.320 38.487 0.022 0.000 1.034 90 N HN 0.350 nan 8.380 nan 0.000 0.484 91 G N 2.035 110.866 108.800 0.052 0.000 2.363 91 G HA2 -0.253 3.707 3.960 0.001 0.000 0.286 91 G HA3 -0.253 3.707 3.960 0.001 0.000 0.286 91 G C 0.053 175.004 174.900 0.085 0.000 0.975 91 G CA 0.879 46.031 45.100 0.085 0.000 1.309 91 G HN 0.453 nan 8.290 nan 0.000 0.491 92 T N -1.863 112.742 114.554 0.086 0.000 2.916 92 T HA 0.704 5.054 4.350 0.001 0.000 0.305 92 T C 0.073 174.818 174.700 0.075 0.000 1.119 92 T CA -1.079 61.065 62.100 0.073 0.000 1.008 92 T CB 1.952 70.846 68.868 0.042 0.000 1.129 92 T HN 0.633 nan 8.240 nan 0.000 0.480 93 I N 3.174 123.792 120.570 0.080 0.000 2.474 93 I HA 0.366 4.536 4.170 0.001 0.000 0.287 93 I C 0.829 176.953 176.117 0.012 0.000 1.048 93 I CA -0.539 60.807 61.300 0.077 0.000 1.383 93 I CB 1.333 39.432 38.000 0.165 0.000 1.412 93 I HN 0.874 nan 8.210 nan 0.000 0.531 94 S N 5.747 121.436 115.700 -0.018 0.000 2.442 94 S HA 0.615 5.086 4.470 0.001 0.000 0.297 94 S C -0.621 173.979 174.600 0.000 0.000 1.131 94 S CA -0.731 57.450 58.200 -0.031 0.000 1.092 94 S CB 1.617 64.782 63.200 -0.059 0.000 0.998 94 S HN 0.324 nan 8.310 nan 0.000 0.478 95 V N 4.197 124.114 119.914 0.005 0.000 2.304 95 V HA 0.326 4.446 4.120 0.001 0.000 0.278 95 V C -0.419 175.691 176.094 0.027 0.000 1.018 95 V CA -0.717 61.604 62.300 0.034 0.000 0.814 95 V CB 1.234 33.077 31.823 0.033 0.000 1.021 95 V HN 0.861 nan 8.190 nan 0.000 0.440 96 V N 6.716 126.656 119.914 0.044 0.000 2.385 96 V HA 0.379 4.499 4.120 0.001 0.000 0.269 96 V C 0.088 176.225 176.094 0.072 0.000 1.043 96 V CA -0.403 61.936 62.300 0.065 0.000 0.906 96 V CB 1.286 33.168 31.823 0.098 0.000 0.995 96 V HN 0.624 nan 8.190 nan 0.000 0.467 97 L N 5.394 126.659 121.223 0.071 0.000 2.261 97 L HA 0.634 4.974 4.340 0.001 0.000 0.289 97 L C 0.916 177.849 176.870 0.105 0.000 1.059 97 L CA 0.052 54.933 54.840 0.069 0.000 0.816 97 L CB 0.879 42.970 42.059 0.053 0.000 1.191 97 L HN 0.757 nan 8.230 nan 0.000 0.431 98 G N 1.622 110.488 108.800 0.110 0.000 2.461 98 G HA2 0.546 4.506 3.960 0.001 0.000 0.329 98 G HA3 0.546 4.506 3.960 0.001 0.000 0.329 98 G C 0.418 175.396 174.900 0.131 0.000 1.170 98 G CA -0.077 45.112 45.100 0.149 0.000 0.935 98 G HN 0.778 nan 8.290 nan 0.000 0.492 99 G N 0.368 109.262 108.800 0.157 0.000 2.517 99 G HA2 -0.177 3.783 3.960 0.001 0.000 1.025 99 G HA3 -0.177 3.783 3.960 0.001 0.000 1.025 99 G C 0.495 175.472 174.900 0.128 0.000 1.404 99 G CA 0.582 45.770 45.100 0.147 0.000 0.914 99 G HN 1.038 nan 8.290 nan 0.000 0.540 100 D N -1.750 118.734 120.400 0.140 0.000 2.368 100 D HA 0.012 4.652 4.640 0.001 0.000 0.240 100 D C 1.066 177.528 176.300 0.270 0.000 1.169 100 D CA 0.119 54.217 54.000 0.163 0.000 0.906 100 D CB 0.518 41.393 40.800 0.125 0.000 1.187 100 D HN 0.613 nan 8.370 nan 0.000 0.435 101 H N 0.228 119.419 119.070 0.203 0.000 2.422 101 H HA -0.167 4.390 4.556 0.001 0.000 0.298 101 H C 2.241 177.697 175.328 0.212 0.000 1.098 101 H CA 1.347 57.512 56.048 0.194 0.000 1.315 101 H CB 0.263 30.156 29.762 0.218 0.000 1.382 101 H HN 0.591 nan 8.280 nan 0.000 0.523 102 S N 0.115 116.022 115.700 0.345 0.000 2.481 102 S HA -0.210 4.261 4.470 0.001 0.000 0.253 102 S C 1.811 176.512 174.600 0.167 0.000 0.998 102 S CA 1.119 59.452 58.200 0.223 0.000 0.972 102 S CB -0.259 63.088 63.200 0.245 0.000 0.751 102 S HN 0.349 nan 8.310 nan 0.000 0.515 103 M N 0.893 120.608 119.600 0.191 0.000 2.506 103 M HA 0.296 4.776 4.480 0.001 0.000 0.260 103 M C 2.503 178.890 176.300 0.146 0.000 1.104 103 M CA 0.694 56.057 55.300 0.104 0.000 1.112 103 M CB -1.807 30.855 32.600 0.103 0.000 1.401 103 M HN 0.529 nan 8.290 nan 0.000 0.473 104 A N 1.430 124.360 122.820 0.184 0.000 1.917 104 A HA -0.186 4.134 4.320 0.001 0.000 0.219 104 A C 2.204 179.890 177.584 0.170 0.000 1.182 104 A CA 1.529 53.674 52.037 0.180 0.000 0.633 104 A CB -0.866 18.187 19.000 0.089 0.000 0.819 104 A HN 0.457 nan 8.150 nan 0.000 0.448 105 I N -0.490 120.169 120.570 0.147 0.000 2.121 105 I HA -0.364 3.806 4.170 0.001 0.000 0.243 105 I C 2.606 178.849 176.117 0.211 0.000 1.047 105 I CA 1.694 63.075 61.300 0.135 0.000 1.308 105 I CB -0.829 37.218 38.000 0.078 0.000 1.015 105 I HN 0.444 nan 8.210 nan 0.000 0.410 106 G N -1.080 107.851 108.800 0.218 0.000 2.430 106 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 106 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 106 G C 1.732 176.736 174.900 0.173 0.000 1.146 106 G CA 0.849 46.090 45.100 0.235 0.000 0.793 106 G HN 0.396 nan 8.290 nan 0.000 0.537 107 S N -0.138 115.661 115.700 0.165 0.000 2.414 107 S HA 0.080 4.550 4.470 0.001 0.000 0.227 107 S C 2.266 176.947 174.600 0.136 0.000 1.022 107 S CA 0.449 58.765 58.200 0.192 0.000 0.958 107 S CB -0.170 63.195 63.200 0.275 0.000 0.797 107 S HN 0.342 nan 8.310 nan 0.000 0.493 108 I N 0.462 121.037 120.570 0.007 0.000 2.703 108 I HA -0.004 4.166 4.170 0.001 0.000 0.259 108 I C 2.400 178.532 176.117 0.025 0.000 1.151 108 I CA 0.473 61.650 61.300 -0.204 0.000 1.470 108 I CB -0.479 37.386 38.000 -0.224 0.000 1.112 108 I HN 0.246 nan 8.210 nan 0.000 0.437 109 S N 1.159 116.935 115.700 0.127 0.000 2.368 109 S HA -0.100 4.371 4.470 0.001 0.000 0.225 109 S C 2.083 176.801 174.600 0.197 0.000 1.030 109 S CA 1.553 59.870 58.200 0.194 0.000 0.999 109 S CB -0.478 62.936 63.200 0.357 0.000 0.844 109 S HN 0.614 nan 8.310 nan 0.000 0.459 110 G N -0.211 108.698 108.800 0.182 0.000 2.421 110 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 110 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 110 G C 1.102 176.109 174.900 0.179 0.000 1.143 110 G CA 0.659 45.844 45.100 0.140 0.000 0.784 110 G HN 0.634 nan 8.290 nan 0.000 0.541 111 H N 0.469 119.590 119.070 0.084 0.000 2.293 111 H HA 0.037 4.593 4.556 0.001 0.000 0.300 111 H C 2.818 178.212 175.328 0.109 0.000 1.082 111 H CA 0.867 56.986 56.048 0.120 0.000 1.308 111 H CB 0.128 29.981 29.762 0.152 0.000 1.375 111 H HN 0.332 nan 8.280 nan 0.000 0.495 112 A N 1.036 123.944 122.820 0.147 0.000 2.070 112 A HA -0.159 4.161 4.320 0.001 0.000 0.220 112 A C 2.292 179.918 177.584 0.070 0.000 1.159 112 A CA 1.173 53.242 52.037 0.053 0.000 0.656 112 A CB -0.403 18.616 19.000 0.032 0.000 0.800 112 A HN 0.476 nan 8.150 nan 0.000 0.453 113 R N -0.936 119.618 120.500 0.090 0.000 2.148 113 R HA -0.032 4.308 4.340 0.001 0.000 0.227 113 R C 1.382 177.695 176.300 0.021 0.000 1.103 113 R CA 1.427 57.564 56.100 0.062 0.000 0.983 113 R CB -0.152 30.190 30.300 0.071 0.000 0.874 113 R HN 0.453 nan 8.270 nan 0.000 0.451 114 V N -1.529 118.387 119.914 0.005 0.000 3.523 114 V HA 0.040 4.160 4.120 0.001 0.000 0.255 114 V C 0.035 175.954 176.094 -0.291 0.000 1.226 114 V CA 0.541 62.757 62.300 -0.140 0.000 1.092 114 V CB 0.005 31.724 31.823 -0.174 0.000 0.817 114 V HN 0.254 nan 8.190 nan 0.000 0.458 115 H N 1.063 120.174 119.070 0.069 0.000 2.488 115 H HA 0.245 4.802 4.556 0.001 0.000 0.237 115 H C -1.998 173.305 175.328 -0.042 0.000 1.395 115 H CA -1.242 54.813 56.048 0.011 0.000 1.491 115 H CB 1.554 31.314 29.762 -0.005 0.000 1.567 115 H HN 0.086 nan 8.280 nan 0.000 0.508 116 P HA -0.135 nan 4.420 nan 0.000 0.230 116 P C 0.482 177.797 177.300 0.026 0.000 1.158 116 P CA 0.984 64.107 63.100 0.038 0.000 0.769 116 P CB 0.503 32.223 31.700 0.034 0.000 0.807 117 D N -0.368 120.053 120.400 0.036 0.000 2.340 117 D HA 0.024 4.665 4.640 0.001 0.000 0.217 117 D C 1.023 177.322 176.300 -0.001 0.000 1.081 117 D CA -0.294 53.716 54.000 0.017 0.000 0.842 117 D CB -0.686 40.127 40.800 0.023 0.000 0.934 117 D HN 0.142 nan 8.370 nan 0.000 0.511 118 L N 0.956 122.165 121.223 -0.023 0.000 2.479 118 L HA 0.305 4.646 4.340 0.001 0.000 0.270 118 L C 0.335 177.201 176.870 -0.008 0.000 1.236 118 L CA -1.261 53.546 54.840 -0.055 0.000 0.823 118 L CB 0.226 42.172 42.059 -0.189 0.000 1.098 118 L HN 0.207 nan 8.230 nan 0.000 0.500 119 C N -0.424 118.893 119.300 0.029 0.000 2.822 119 C HA 0.975 5.436 4.460 0.001 0.000 0.341 119 C C -0.242 174.826 174.990 0.130 0.000 1.301 119 C CA -0.819 58.244 59.018 0.075 0.000 1.706 119 C CB 1.267 29.064 27.740 0.094 0.000 2.178 119 C HN 0.831 nan 8.230 nan 0.000 0.481 120 V N 1.543 121.544 119.914 0.145 0.000 2.567 120 V HA 0.389 4.509 4.120 0.001 0.000 0.298 120 V C -0.553 175.649 176.094 0.179 0.000 1.047 120 V CA -0.156 62.273 62.300 0.215 0.000 0.880 120 V CB 1.314 33.298 31.823 0.269 0.000 1.009 120 V HN 0.827 nan 8.190 nan 0.000 0.429 121 I N 4.497 125.163 120.570 0.160 0.000 2.287 121 I HA 0.217 4.387 4.170 0.001 0.000 0.290 121 I C -0.313 175.888 176.117 0.140 0.000 1.069 121 I CA -0.118 61.239 61.300 0.096 0.000 1.237 121 I CB 0.684 38.692 38.000 0.012 0.000 1.418 121 I HN 0.666 nan 8.210 nan 0.000 0.481 122 W N 8.216 129.520 121.300 0.008 0.000 2.433 122 W HA 0.318 4.979 4.660 0.001 0.000 0.331 122 W C -1.075 175.486 176.519 0.070 0.000 1.110 122 W CA -0.331 57.077 57.345 0.104 0.000 1.450 122 W CB 1.113 30.704 29.460 0.220 0.000 1.348 122 W HN 0.113 nan 8.180 nan 0.000 0.415 123 V N 7.217 127.025 119.914 -0.177 0.000 2.348 123 V HA 0.249 4.369 4.120 0.001 0.000 0.270 123 V C 0.035 175.925 176.094 -0.340 0.000 1.037 123 V CA 0.183 62.258 62.300 -0.375 0.000 0.872 123 V CB 1.091 32.300 31.823 -1.023 0.000 1.002 123 V HN 0.459 nan 8.190 nan 0.000 0.464 124 D N 3.392 123.761 120.400 -0.052 0.000 2.725 124 D HA 0.466 5.106 4.640 0.001 0.000 0.292 124 D C 0.274 176.613 176.300 0.066 0.000 1.288 124 D CA 0.080 54.123 54.000 0.070 0.000 0.784 124 D CB 2.269 43.263 40.800 0.324 0.000 1.308 124 D HN 0.372 nan 8.370 nan 0.000 0.429 125 A N 0.153 123.008 122.820 0.060 0.000 2.220 125 A HA 0.259 4.579 4.320 0.001 0.000 0.211 125 A C 0.053 177.332 177.584 -0.508 0.000 1.176 125 A CA 0.880 52.800 52.037 -0.195 0.000 0.834 125 A CB -0.239 18.625 19.000 -0.226 0.000 0.868 125 A HN 0.491 nan 8.150 nan 0.000 0.488 126 H N -2.920 116.167 119.070 0.030 0.000 2.907 126 H HA 0.466 5.022 4.556 0.001 0.000 0.361 126 H C 1.053 176.293 175.328 -0.147 0.000 1.194 126 H CA 0.086 56.105 56.048 -0.048 0.000 1.152 126 H CB 1.100 30.857 29.762 -0.008 0.000 1.867 126 H HN 0.050 nan 8.280 nan 0.000 0.561 127 T N -2.927 111.497 114.554 -0.215 0.000 3.060 127 T HA 0.006 4.357 4.350 0.001 0.000 0.249 127 T C -0.071 174.429 174.700 -0.334 0.000 1.079 127 T CA 0.115 61.831 62.100 -0.640 0.000 1.013 127 T CB -0.322 68.127 68.868 -0.698 0.000 0.975 127 T HN 0.633 nan 8.240 nan 0.000 0.518 128 D N 0.942 121.290 120.400 -0.087 0.000 2.733 128 D HA -0.180 4.461 4.640 0.001 0.000 0.228 128 D C 0.077 176.290 176.300 -0.145 0.000 1.182 128 D CA 0.461 54.424 54.000 -0.063 0.000 0.620 128 D CB -1.402 39.485 40.800 0.146 0.000 1.027 128 D HN 0.571 nan 8.370 nan 0.000 0.415 129 I N -0.157 120.320 120.570 -0.156 0.000 3.158 129 I HA 0.029 4.199 4.170 0.001 0.000 0.344 129 I C -0.203 175.851 176.117 -0.105 0.000 1.459 129 I CA -0.340 60.879 61.300 -0.135 0.000 0.956 129 I CB 0.030 37.962 38.000 -0.113 0.000 1.793 129 I HN -0.154 nan 8.210 nan 0.000 0.522 130 N N 1.507 120.144 118.700 -0.105 0.000 2.509 130 N HA 0.317 5.057 4.740 0.001 0.000 0.287 130 N C -0.116 175.289 175.510 -0.175 0.000 1.121 130 N CA 0.047 53.036 53.050 -0.101 0.000 0.977 130 N CB 1.760 40.202 38.487 -0.076 0.000 1.167 130 N HN 0.259 nan 8.380 nan 0.000 0.476 131 T N -1.644 112.792 114.554 -0.196 0.000 2.928 131 T HA 0.356 4.706 4.350 0.001 0.000 0.284 131 T C -1.986 172.548 174.700 -0.278 0.000 1.008 131 T CA -1.840 60.031 62.100 -0.383 0.000 1.057 131 T CB 1.849 70.576 68.868 -0.234 0.000 1.018 131 T HN 0.139 nan 8.240 nan 0.000 0.493 132 P HA -0.036 nan 4.420 nan 0.000 0.223 132 P C 0.901 178.179 177.300 -0.037 0.000 1.140 132 P CA 0.957 63.982 63.100 -0.125 0.000 0.783 132 P CB -0.071 31.594 31.700 -0.058 0.000 0.759 133 L N -2.602 118.594 121.223 -0.045 0.000 2.556 133 L HA 0.096 4.436 4.340 0.001 0.000 0.226 133 L C 1.777 178.633 176.870 -0.023 0.000 1.089 133 L CA 1.102 55.936 54.840 -0.010 0.000 0.864 133 L CB -0.593 41.482 42.059 0.027 0.000 1.067 133 L HN 0.033 nan 8.230 nan 0.000 0.477 134 T N -4.675 109.856 114.554 -0.039 0.000 3.023 134 T HA 0.068 4.418 4.350 0.001 0.000 0.253 134 T C 0.846 175.528 174.700 -0.030 0.000 1.038 134 T CA -0.094 61.987 62.100 -0.033 0.000 0.962 134 T CB -0.353 68.499 68.868 -0.027 0.000 1.018 134 T HN 0.134 nan 8.240 nan 0.000 0.521 135 T N 1.334 115.869 114.554 -0.031 0.000 2.851 135 T HA 0.374 4.724 4.350 0.001 0.000 0.298 135 T C 0.931 175.629 174.700 -0.004 0.000 0.977 135 T CA -0.612 61.479 62.100 -0.016 0.000 1.126 135 T CB 1.428 70.292 68.868 -0.006 0.000 0.916 135 T HN 0.053 nan 8.240 nan 0.000 0.529 136 S N 1.728 117.429 115.700 0.001 0.000 2.558 136 S HA 0.125 4.595 4.470 0.001 0.000 0.217 136 S C 0.875 175.484 174.600 0.015 0.000 0.975 136 S CA -0.332 57.870 58.200 0.004 0.000 0.912 136 S CB -0.047 63.155 63.200 0.004 0.000 0.776 136 S HN 0.933 nan 8.310 nan 0.000 0.526 137 S N 0.122 115.838 115.700 0.026 0.000 2.557 137 S HA 0.608 5.078 4.470 0.001 0.000 0.291 137 S C 0.514 175.146 174.600 0.054 0.000 1.116 137 S CA -0.730 57.495 58.200 0.041 0.000 0.992 137 S CB 1.572 64.807 63.200 0.059 0.000 1.028 137 S HN 0.142 nan 8.310 nan 0.000 0.484 138 G N 1.862 110.696 108.800 0.058 0.000 3.135 138 G HA2 0.027 3.987 3.960 0.001 0.000 0.208 138 G HA3 0.027 3.987 3.960 0.001 0.000 0.208 138 G C 0.078 175.040 174.900 0.103 0.000 1.212 138 G CA -0.397 44.750 45.100 0.078 0.000 0.928 138 G HN 0.683 nan 8.290 nan 0.000 0.500 139 N N 0.543 119.312 118.700 0.115 0.000 2.475 139 N HA 0.142 4.883 4.740 0.001 0.000 0.267 139 N C 1.157 176.795 175.510 0.213 0.000 1.169 139 N CA -0.158 53.003 53.050 0.184 0.000 0.947 139 N CB 1.809 40.455 38.487 0.265 0.000 1.061 139 N HN 0.040 nan 8.380 nan 0.000 0.466 140 L N 1.639 122.992 121.223 0.217 0.000 2.509 140 L HA -0.032 4.308 4.340 0.001 0.000 0.222 140 L C 1.840 178.817 176.870 0.179 0.000 1.123 140 L CA 0.440 55.373 54.840 0.155 0.000 0.856 140 L CB -0.356 41.785 42.059 0.136 0.000 0.985 140 L HN 0.695 nan 8.230 nan 0.000 0.456 141 H N -1.812 117.307 119.070 0.083 0.000 2.524 141 H HA 0.030 4.586 4.556 0.001 0.000 0.282 141 H C 1.654 177.060 175.328 0.130 0.000 1.016 141 H CA 0.752 56.876 56.048 0.128 0.000 1.270 141 H CB -0.075 29.753 29.762 0.110 0.000 1.394 141 H HN 0.143 nan 8.280 nan 0.000 0.568 142 G N -0.118 108.412 108.800 -0.450 0.000 3.609 142 G HA2 0.152 4.112 3.960 0.001 0.000 0.280 142 G HA3 0.152 4.112 3.960 0.001 0.000 0.280 142 G C 0.369 175.186 174.900 -0.139 0.000 1.155 142 G CA -0.297 44.560 45.100 -0.404 0.000 0.876 142 G HN 0.519 nan 8.290 nan 0.000 0.535 143 Q N -1.096 118.672 119.800 -0.053 0.000 2.046 143 Q HA 0.072 4.413 4.340 0.001 0.000 0.226 143 Q C -1.357 174.664 176.000 0.034 0.000 0.755 143 Q CA -0.493 55.303 55.803 -0.012 0.000 0.924 143 Q CB 0.647 29.422 28.738 0.062 0.000 1.188 143 Q HN 0.142 nan 8.270 nan 0.000 0.450 144 P HA -0.302 nan 4.420 nan 0.000 0.225 144 P C 1.277 178.592 177.300 0.024 0.000 1.154 144 P CA 1.651 64.756 63.100 0.009 0.000 0.885 144 P CB 0.054 31.833 31.700 0.132 0.000 0.785 145 V N -0.471 119.385 119.914 -0.097 0.000 2.307 145 V HA -0.220 3.901 4.120 0.001 0.000 0.245 145 V C 2.472 178.541 176.094 -0.041 0.000 1.045 145 V CA 2.066 64.265 62.300 -0.168 0.000 1.024 145 V CB -1.872 29.734 31.823 -0.360 0.000 0.651 145 V HN 0.129 nan 8.190 nan 0.000 0.449 146 A N -0.353 122.440 122.820 -0.044 0.000 2.042 146 A HA -0.229 4.092 4.320 0.001 0.000 0.222 146 A C 1.974 179.524 177.584 -0.057 0.000 1.167 146 A CA 2.105 54.077 52.037 -0.110 0.000 0.649 146 A CB -0.710 18.088 19.000 -0.336 0.000 0.809 146 A HN 0.520 nan 8.150 nan 0.000 0.457 147 F N -0.834 119.032 119.950 -0.139 0.000 2.387 147 F HA 0.137 4.664 4.527 0.001 0.000 0.294 147 F C 1.994 177.784 175.800 -0.017 0.000 1.093 147 F CA 0.740 58.716 58.000 -0.041 0.000 1.420 147 F CB -0.279 38.609 39.000 -0.188 0.000 1.086 147 F HN 0.075 nan 8.300 nan 0.000 0.531 148 L N -0.528 120.784 121.223 0.148 0.000 2.131 148 L HA -0.046 4.295 4.340 0.001 0.000 0.206 148 L C 0.869 177.761 176.870 0.036 0.000 1.087 148 L CA 0.314 55.196 54.840 0.070 0.000 0.767 148 L CB -0.495 41.591 42.059 0.045 0.000 0.917 148 L HN -0.059 nan 8.230 nan 0.000 0.441 149 L N 1.408 122.644 121.223 0.022 0.000 2.559 149 L HA -0.087 4.253 4.340 0.001 0.000 0.274 149 L C 1.419 178.291 176.870 0.005 0.000 1.205 149 L CA 0.324 55.166 54.840 0.003 0.000 0.907 149 L CB 0.562 42.615 42.059 -0.010 0.000 1.153 149 L HN 0.242 nan 8.230 nan 0.000 0.490 150 K N 2.320 122.716 120.400 -0.008 0.000 2.097 150 K HA -0.166 4.155 4.320 0.001 0.000 0.205 150 K C 1.250 177.835 176.600 -0.025 0.000 1.050 150 K CA 1.300 57.577 56.287 -0.017 0.000 0.938 150 K CB 0.134 32.625 32.500 -0.015 0.000 0.718 150 K HN 0.511 nan 8.250 nan 0.000 0.442 151 E N 0.321 120.508 120.200 -0.021 0.000 2.511 151 E HA -0.040 4.311 4.350 0.001 0.000 0.196 151 E C 0.643 177.231 176.600 -0.020 0.000 1.066 151 E CA 0.396 56.781 56.400 -0.025 0.000 0.871 151 E CB 0.222 29.906 29.700 -0.027 0.000 0.863 151 E HN 0.037 nan 8.360 nan 0.000 0.520 152 L N -0.015 121.204 121.223 -0.006 0.000 2.728 152 L HA 0.184 4.524 4.340 0.001 0.000 0.238 152 L C 0.299 177.146 176.870 -0.038 0.000 1.143 152 L CA 0.066 54.925 54.840 0.032 0.000 0.937 152 L CB 0.214 42.335 42.059 0.103 0.000 1.225 152 L HN -0.187 nan 8.230 nan 0.000 0.507 153 K N 0.079 120.418 120.400 -0.102 0.000 2.412 153 K HA 0.356 4.676 4.320 0.001 0.000 0.284 153 K C 1.232 177.652 176.600 -0.300 0.000 1.046 153 K CA 0.899 57.059 56.287 -0.212 0.000 0.999 153 K CB 0.137 32.558 32.500 -0.132 0.000 0.941 153 K HN 0.226 nan 8.250 nan 0.000 0.474 154 G N 3.720 112.198 108.800 -0.537 0.000 2.155 154 G HA2 -0.248 3.713 3.960 0.001 0.000 0.257 154 G HA3 -0.248 3.713 3.960 0.001 0.000 0.257 154 G C 0.533 175.225 174.900 -0.347 0.000 0.983 154 G CA 0.224 45.057 45.100 -0.445 0.000 0.676 154 G HN 0.633 nan 8.290 nan 0.000 0.528 155 K N -0.587 119.612 120.400 -0.335 0.000 2.444 155 K HA 0.348 4.669 4.320 0.001 0.000 0.193 155 K C 0.487 177.116 176.600 0.048 0.000 1.024 155 K CA 0.704 56.949 56.287 -0.070 0.000 1.077 155 K CB -0.216 32.316 32.500 0.054 0.000 0.833 155 K HN 0.830 nan 8.250 nan 0.000 0.517 156 F N -0.869 119.028 119.950 -0.088 0.000 2.693 156 F HA 0.515 5.042 4.527 0.001 0.000 0.309 156 F C -2.959 172.806 175.800 -0.058 0.000 1.129 156 F CA -2.673 55.278 58.000 -0.082 0.000 0.948 156 F CB 0.459 39.373 39.000 -0.144 0.000 1.315 156 F HN -0.263 nan 8.300 nan 0.000 0.447 157 P HA 0.105 nan 4.420 nan 0.000 0.272 157 P C -0.905 176.505 177.300 0.183 0.000 1.223 157 P CA -0.082 63.128 63.100 0.183 0.000 0.784 157 P CB 0.861 32.775 31.700 0.357 0.000 0.923 158 D N 0.759 121.192 120.400 0.055 0.000 2.417 158 D HA 0.118 4.758 4.640 0.001 0.000 0.250 158 D C -0.137 176.046 176.300 -0.196 0.000 1.166 158 D CA 0.256 54.241 54.000 -0.024 0.000 0.881 158 D CB 0.941 41.722 40.800 -0.032 0.000 1.164 158 D HN 0.040 nan 8.370 nan 0.000 0.467 159 V N 5.246 125.065 119.914 -0.158 0.000 2.347 159 V HA 0.182 4.303 4.120 0.001 0.000 0.280 159 V C -2.081 173.964 176.094 -0.081 0.000 1.021 159 V CA -1.873 60.158 62.300 -0.449 0.000 0.847 159 V CB 1.465 33.298 31.823 0.017 0.000 0.990 159 V HN 0.346 nan 8.190 nan 0.000 0.444 160 P HA 0.075 nan 4.420 nan 0.000 0.252 160 P C 0.997 178.284 177.300 -0.023 0.000 1.147 160 P CA 1.761 64.812 63.100 -0.082 0.000 0.779 160 P CB 0.034 31.695 31.700 -0.065 0.000 0.733 161 G N 2.178 110.949 108.800 -0.049 0.000 2.284 161 G HA2 -0.237 3.724 3.960 0.001 0.000 0.201 161 G HA3 -0.237 3.724 3.960 0.001 0.000 0.201 161 G C 0.298 175.002 174.900 -0.327 0.000 0.998 161 G CA -0.565 44.422 45.100 -0.189 0.000 0.651 161 G HN 0.426 nan 8.290 nan 0.000 0.489 162 F N 2.520 122.484 119.950 0.023 0.000 2.923 162 F HA 0.376 4.904 4.527 0.001 0.000 0.314 162 F C 1.964 177.655 175.800 -0.182 0.000 1.196 162 F CA 0.427 58.349 58.000 -0.131 0.000 1.320 162 F CB 0.969 40.020 39.000 0.085 0.000 0.953 162 F HN 0.224 nan 8.300 nan 0.000 0.505 163 S N 0.354 116.062 115.700 0.013 0.000 2.406 163 S HA -0.128 4.342 4.470 0.001 0.000 0.224 163 S C 1.924 176.531 174.600 0.012 0.000 1.030 163 S CA 0.291 58.507 58.200 0.027 0.000 0.958 163 S CB -0.745 62.497 63.200 0.071 0.000 0.811 163 S HN 0.680 nan 8.310 nan 0.000 0.489 164 W N 2.566 123.900 121.300 0.056 0.000 2.465 164 W HA 0.229 4.889 4.660 0.001 0.000 0.268 164 W C -0.155 176.411 176.519 0.079 0.000 1.242 164 W CA -0.184 57.188 57.345 0.045 0.000 1.248 164 W CB -1.065 28.401 29.460 0.011 0.000 1.118 164 W HN -0.012 nan 8.180 nan 0.000 0.587 165 V N 3.021 122.435 119.914 -0.833 0.000 2.843 165 V HA 0.155 4.275 4.120 0.001 0.000 0.305 165 V C 0.288 176.262 176.094 -0.200 0.000 1.065 165 V CA 0.711 62.583 62.300 -0.713 0.000 1.116 165 V CB 1.030 32.472 31.823 -0.635 0.000 0.968 165 V HN 0.017 nan 8.190 nan 0.000 0.487 166 T N 5.470 119.966 114.554 -0.097 0.000 3.066 166 T HA 0.318 4.668 4.350 0.001 0.000 0.318 166 T C -2.650 172.049 174.700 -0.003 0.000 0.979 166 T CA -0.959 61.129 62.100 -0.019 0.000 1.025 166 T CB 1.444 70.329 68.868 0.028 0.000 1.002 166 T HN 0.457 nan 8.240 nan 0.000 0.453 167 P HA -0.008 nan 4.420 nan 0.000 0.251 167 P C 1.072 178.379 177.300 0.012 0.000 1.154 167 P CA -0.033 63.072 63.100 0.009 0.000 0.805 167 P CB -0.177 31.521 31.700 -0.003 0.000 0.759 168 C N 4.171 123.483 119.300 0.020 0.000 2.551 168 C HA 0.245 4.706 4.460 0.001 0.000 0.277 168 C C 1.098 176.094 174.990 0.011 0.000 1.349 168 C CA -0.165 58.865 59.018 0.021 0.000 1.750 168 C CB -0.876 26.884 27.740 0.033 0.000 2.058 168 C HN 0.514 nan 8.230 nan 0.000 0.518 169 I N 1.728 122.302 120.570 0.008 0.000 2.797 169 I HA 0.692 4.863 4.170 0.001 0.000 0.307 169 I C -0.376 175.739 176.117 -0.003 0.000 1.033 169 I CA -0.231 61.070 61.300 0.003 0.000 1.071 169 I CB 1.728 39.731 38.000 0.005 0.000 1.255 169 I HN 0.355 nan 8.210 nan 0.000 0.445 170 S N 2.960 118.657 115.700 -0.004 0.000 2.664 170 S HA 0.694 5.164 4.470 0.001 0.000 0.304 170 S C 1.011 175.605 174.600 -0.010 0.000 1.099 170 S CA -0.183 58.011 58.200 -0.009 0.000 1.003 170 S CB 1.646 64.842 63.200 -0.007 0.000 1.092 170 S HN 1.127 nan 8.310 nan 0.000 0.525 171 A N 0.779 123.590 122.820 -0.016 0.000 2.204 171 A HA -0.103 4.218 4.320 0.001 0.000 0.220 171 A C 1.907 179.504 177.584 0.021 0.000 1.165 171 A CA 1.708 53.734 52.037 -0.018 0.000 0.671 171 A CB -0.772 18.216 19.000 -0.020 0.000 0.792 171 A HN 0.714 nan 8.150 nan 0.000 0.473 172 K N 0.494 120.916 120.400 0.037 0.000 2.067 172 K HA -0.004 4.316 4.320 0.001 0.000 0.203 172 K C 0.641 177.324 176.600 0.138 0.000 1.048 172 K CA 1.191 57.531 56.287 0.088 0.000 0.954 172 K CB -0.031 32.483 32.500 0.023 0.000 0.737 172 K HN 0.464 nan 8.250 nan 0.000 0.444 173 D N 0.360 120.804 120.400 0.073 0.000 2.395 173 D HA 0.006 4.647 4.640 0.001 0.000 0.250 173 D C -0.005 176.347 176.300 0.085 0.000 1.203 173 D CA 0.332 54.383 54.000 0.085 0.000 0.872 173 D CB -0.036 40.790 40.800 0.044 0.000 0.941 173 D HN 0.196 nan 8.370 nan 0.000 0.504 174 I N 0.177 120.782 120.570 0.059 0.000 2.656 174 I HA 0.250 4.421 4.170 0.001 0.000 0.292 174 I C -1.586 174.458 176.117 -0.122 0.000 1.144 174 I CA -0.805 60.473 61.300 -0.036 0.000 1.038 174 I CB 2.308 40.220 38.000 -0.147 0.000 1.244 174 I HN -0.367 nan 8.210 nan 0.000 0.420 175 V N 6.677 126.518 119.914 -0.122 0.000 2.789 175 V HA 0.474 4.594 4.120 0.001 0.000 0.311 175 V C -1.154 174.897 176.094 -0.071 0.000 1.073 175 V CA -0.617 61.608 62.300 -0.124 0.000 0.921 175 V CB 1.989 33.759 31.823 -0.089 0.000 1.009 175 V HN 0.525 nan 8.190 nan 0.000 0.426 176 Y N 3.226 123.634 120.300 0.180 0.000 2.419 176 Y HA 0.717 5.267 4.550 0.001 0.000 0.328 176 Y C 0.204 176.205 175.900 0.169 0.000 1.162 176 Y CA -1.090 57.134 58.100 0.208 0.000 1.174 176 Y CB 1.504 40.071 38.460 0.178 0.000 1.228 176 Y HN 0.372 nan 8.280 nan 0.000 0.473 177 I N 0.928 121.669 120.570 0.285 0.000 2.548 177 I HA 0.415 4.585 4.170 0.001 0.000 0.287 177 I C 0.121 176.276 176.117 0.063 0.000 1.103 177 I CA -0.580 60.786 61.300 0.111 0.000 1.049 177 I CB 2.030 39.994 38.000 -0.060 0.000 1.232 177 I HN 0.803 nan 8.210 nan 0.000 0.429 178 G N 5.589 114.434 108.800 0.075 0.000 2.164 178 G HA2 -0.177 3.784 3.960 0.001 0.000 0.212 178 G HA3 -0.177 3.784 3.960 0.001 0.000 0.212 178 G C -0.211 174.694 174.900 0.008 0.000 1.031 178 G CA -0.616 44.502 45.100 0.031 0.000 0.730 178 G HN 0.466 nan 8.290 nan 0.000 0.501 179 L N -0.338 120.895 121.223 0.016 0.000 2.416 179 L HA 0.540 4.880 4.340 0.001 0.000 0.272 179 L C 1.678 178.492 176.870 -0.093 0.000 1.161 179 L CA 0.611 55.400 54.840 -0.086 0.000 0.845 179 L CB 0.810 42.778 42.059 -0.152 0.000 1.119 179 L HN 0.596 nan 8.230 nan 0.000 0.464 180 R N 0.046 120.455 120.500 -0.151 0.000 2.658 180 R HA 0.165 4.506 4.340 0.001 0.000 0.223 180 R C -0.564 175.644 176.300 -0.153 0.000 0.985 180 R CA -0.472 55.554 56.100 -0.123 0.000 1.290 180 R CB 0.277 30.525 30.300 -0.087 0.000 1.723 180 R HN 0.465 nan 8.270 nan 0.000 0.527 181 D N 1.719 121.975 120.400 -0.241 0.000 2.446 181 D HA 0.364 5.004 4.640 0.001 0.000 0.251 181 D C -1.307 174.908 176.300 -0.141 0.000 1.137 181 D CA -0.451 53.436 54.000 -0.189 0.000 0.890 181 D CB 1.892 42.562 40.800 -0.215 0.000 1.071 181 D HN 0.068 nan 8.370 nan 0.000 0.528 182 V N 3.255 123.109 119.914 -0.100 0.000 2.604 182 V HA 0.427 4.547 4.120 0.001 0.000 0.305 182 V C -0.090 175.980 176.094 -0.040 0.000 1.043 182 V CA -1.028 61.224 62.300 -0.079 0.000 0.888 182 V CB 2.004 33.760 31.823 -0.112 0.000 0.995 182 V HN 0.434 nan 8.190 nan 0.000 0.429 183 D N 4.883 125.274 120.400 -0.015 0.000 2.255 183 D HA 0.277 4.917 4.640 0.001 0.000 0.249 183 D C -1.618 174.687 176.300 0.008 0.000 1.078 183 D CA -1.529 52.467 54.000 -0.006 0.000 0.896 183 D CB 1.921 42.721 40.800 -0.001 0.000 1.194 183 D HN 0.211 nan 8.370 nan 0.000 0.429 184 P HA -0.219 nan 4.420 nan 0.000 0.219 184 P C 1.413 178.755 177.300 0.069 0.000 1.158 184 P CA 1.766 64.876 63.100 0.017 0.000 0.895 184 P CB 0.208 31.899 31.700 -0.015 0.000 0.792 185 G N -0.278 108.544 108.800 0.036 0.000 2.480 185 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 185 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 185 G C 1.434 176.407 174.900 0.121 0.000 1.200 185 G CA 0.973 46.107 45.100 0.056 0.000 0.782 185 G HN 0.282 nan 8.290 nan 0.000 0.554 186 E N -0.457 119.778 120.200 0.059 0.000 2.086 186 E HA -0.259 4.091 4.350 0.001 0.000 0.200 186 E C 2.207 178.839 176.600 0.053 0.000 1.012 186 E CA 1.204 57.620 56.400 0.027 0.000 0.812 186 E CB -0.381 29.298 29.700 -0.036 0.000 0.743 186 E HN 0.603 nan 8.360 nan 0.000 0.453 187 H N -0.126 118.932 119.070 -0.021 0.000 2.387 187 H HA -0.196 4.361 4.556 0.001 0.000 0.299 187 H C 2.045 177.397 175.328 0.040 0.000 1.090 187 H CA 1.765 57.792 56.048 -0.035 0.000 1.332 187 H CB -0.175 29.564 29.762 -0.038 0.000 1.386 187 H HN 0.228 nan 8.280 nan 0.000 0.516 188 Y N 1.569 121.891 120.300 0.037 0.000 2.006 188 Y HA -0.286 4.264 4.550 0.001 0.000 0.266 188 Y C 2.801 178.661 175.900 -0.067 0.000 1.133 188 Y CA 2.191 60.285 58.100 -0.009 0.000 1.098 188 Y CB -0.984 37.490 38.460 0.024 0.000 0.969 188 Y HN 0.132 nan 8.280 nan 0.000 0.482 189 I N 0.764 121.278 120.570 -0.092 0.000 2.121 189 I HA -0.415 3.755 4.170 0.001 0.000 0.243 189 I C 2.583 178.588 176.117 -0.186 0.000 1.047 189 I CA 2.576 63.770 61.300 -0.176 0.000 1.308 189 I CB -0.912 37.077 38.000 -0.019 0.000 1.015 189 I HN 0.564 nan 8.210 nan 0.000 0.410 190 I N -1.512 118.984 120.570 -0.123 0.000 2.493 190 I HA -0.188 3.982 4.170 0.001 0.000 0.254 190 I C 2.363 178.422 176.117 -0.098 0.000 1.160 190 I CA 1.366 62.630 61.300 -0.061 0.000 1.445 190 I CB -0.356 37.648 38.000 0.007 0.000 1.086 190 I HN 0.091 nan 8.210 nan 0.000 0.433 191 K N 1.298 121.556 120.400 -0.236 0.000 2.021 191 K HA 0.018 4.338 4.320 0.001 0.000 0.205 191 K C 2.187 178.666 176.600 -0.202 0.000 1.047 191 K CA 1.777 57.932 56.287 -0.220 0.000 0.943 191 K CB -0.895 31.424 32.500 -0.301 0.000 0.725 191 K HN 0.326 nan 8.250 nan 0.000 0.439 192 T N 2.152 116.510 114.554 -0.326 0.000 2.684 192 T HA -0.103 4.248 4.350 0.001 0.000 0.267 192 T C 1.665 176.247 174.700 -0.195 0.000 1.036 192 T CA 1.132 63.036 62.100 -0.327 0.000 1.148 192 T CB -0.098 68.404 68.868 -0.610 0.000 0.863 192 T HN -0.048 nan 8.240 nan 0.000 0.436 193 L N 0.377 121.497 121.223 -0.171 0.000 2.554 193 L HA 0.337 4.678 4.340 0.001 0.000 0.226 193 L C 1.596 178.428 176.870 -0.064 0.000 1.137 193 L CA 0.410 55.191 54.840 -0.098 0.000 0.863 193 L CB -1.137 40.874 42.059 -0.080 0.000 0.985 193 L HN 0.438 nan 8.230 nan 0.000 0.451 194 G N 1.001 109.759 108.800 -0.071 0.000 2.374 194 G HA2 -0.276 3.684 3.960 0.001 0.000 0.289 194 G HA3 -0.276 3.684 3.960 0.001 0.000 0.289 194 G C 0.166 175.055 174.900 -0.019 0.000 1.004 194 G CA -0.001 45.072 45.100 -0.045 0.000 1.292 194 G HN 0.258 nan 8.290 nan 0.000 0.502 195 I N -0.123 120.453 120.570 0.011 0.000 2.499 195 I HA 0.319 4.489 4.170 0.001 0.000 0.296 195 I C 0.710 176.808 176.117 -0.030 0.000 0.992 195 I CA -0.926 60.382 61.300 0.013 0.000 1.297 195 I CB 1.401 39.429 38.000 0.047 0.000 1.410 195 I HN 0.133 nan 8.210 nan 0.000 0.507 196 K N 6.138 126.436 120.400 -0.170 0.000 2.312 196 K HA 0.290 4.610 4.320 0.001 0.000 0.287 196 K C -1.234 175.299 176.600 -0.111 0.000 1.062 196 K CA 0.078 56.135 56.287 -0.383 0.000 0.934 196 K CB 0.209 32.157 32.500 -0.922 0.000 1.027 196 K HN 0.412 nan 8.250 nan 0.000 0.478 197 Y N 1.387 121.653 120.300 -0.056 0.000 2.655 197 Y HA 0.696 5.246 4.550 0.001 0.000 0.336 197 Y C -1.522 174.441 175.900 0.105 0.000 1.154 197 Y CA -1.836 56.376 58.100 0.187 0.000 1.055 197 Y CB 1.013 39.599 38.460 0.209 0.000 1.295 197 Y HN 0.243 nan 8.280 nan 0.000 0.465 198 F N 1.634 121.756 119.950 0.286 0.000 2.810 198 F HA 0.482 5.009 4.527 0.001 0.000 0.373 198 F C -0.033 175.892 175.800 0.208 0.000 1.174 198 F CA -1.016 57.090 58.000 0.176 0.000 1.141 198 F CB 1.398 40.425 39.000 0.045 0.000 1.420 198 F HN 0.684 nan 8.300 nan 0.000 0.518 199 S N 2.316 118.251 115.700 0.391 0.000 2.585 199 S HA 0.150 4.621 4.470 0.001 0.000 0.273 199 S C 1.593 176.276 174.600 0.137 0.000 1.339 199 S CA -0.735 57.571 58.200 0.177 0.000 1.028 199 S CB 0.846 64.099 63.200 0.089 0.000 0.906 199 S HN 0.492 nan 8.310 nan 0.000 0.528 200 M N 2.350 121.995 119.600 0.076 0.000 2.164 200 M HA -0.177 4.303 4.480 0.001 0.000 0.251 200 M C 2.514 178.855 176.300 0.068 0.000 1.087 200 M CA 2.481 57.819 55.300 0.063 0.000 1.071 200 M CB -2.682 29.938 32.600 0.032 0.000 1.347 200 M HN 1.083 nan 8.290 nan 0.000 0.399 201 T N -2.230 112.363 114.554 0.065 0.000 2.759 201 T HA -0.174 4.176 4.350 0.001 0.000 0.269 201 T C 1.678 176.420 174.700 0.069 0.000 1.042 201 T CA 1.796 63.930 62.100 0.057 0.000 1.140 201 T CB -0.195 68.704 68.868 0.052 0.000 0.864 201 T HN 0.302 nan 8.240 nan 0.000 0.455 202 E N 0.702 120.963 120.200 0.102 0.000 2.106 202 E HA 0.046 4.396 4.350 0.001 0.000 0.192 202 E C 2.298 178.982 176.600 0.141 0.000 0.984 202 E CA 0.758 57.225 56.400 0.111 0.000 0.806 202 E CB -0.521 29.264 29.700 0.143 0.000 0.750 202 E HN 0.431 nan 8.360 nan 0.000 0.458 203 V N 1.528 121.525 119.914 0.139 0.000 2.970 203 V HA -0.167 3.953 4.120 0.001 0.000 0.260 203 V C 1.146 177.274 176.094 0.056 0.000 1.100 203 V CA 1.521 63.879 62.300 0.097 0.000 1.122 203 V CB -0.322 31.546 31.823 0.074 0.000 0.721 203 V HN 0.213 nan 8.190 nan 0.000 0.483 204 D N -0.160 120.272 120.400 0.053 0.000 2.240 204 D HA -0.069 4.571 4.640 0.001 0.000 0.206 204 D C 2.093 178.412 176.300 0.031 0.000 0.963 204 D CA 0.818 54.839 54.000 0.035 0.000 0.863 204 D CB 0.227 41.047 40.800 0.033 0.000 0.973 204 D HN 0.418 nan 8.370 nan 0.000 0.501 205 K N 0.785 121.209 120.400 0.039 0.000 1.980 205 K HA -0.030 4.290 4.320 0.001 0.000 0.208 205 K C 2.204 178.825 176.600 0.035 0.000 1.043 205 K CA 0.809 57.115 56.287 0.033 0.000 0.938 205 K CB -0.016 32.503 32.500 0.031 0.000 0.724 205 K HN 0.015 nan 8.250 nan 0.000 0.438 206 L N -0.404 120.852 121.223 0.055 0.000 2.127 206 L HA 0.218 4.558 4.340 0.001 0.000 0.203 206 L C 0.973 177.862 176.870 0.032 0.000 1.080 206 L CA 0.372 55.248 54.840 0.059 0.000 0.768 206 L CB -0.468 41.660 42.059 0.115 0.000 0.924 206 L HN 0.564 nan 8.230 nan 0.000 0.444 207 G N 0.048 108.861 108.800 0.022 0.000 2.617 207 G HA2 -0.164 3.796 3.960 0.001 0.000 0.686 207 G HA3 -0.164 3.796 3.960 0.001 0.000 0.686 207 G C -0.313 174.558 174.900 -0.047 0.000 1.214 207 G CA -0.369 44.714 45.100 -0.028 0.000 0.796 207 G HN -0.035 nan 8.290 nan 0.000 0.654 208 I N 1.960 122.463 120.570 -0.112 0.000 3.176 208 I HA 0.206 4.376 4.170 0.001 0.000 0.275 208 I C 2.136 178.158 176.117 -0.158 0.000 1.298 208 I CA 2.204 63.434 61.300 -0.116 0.000 1.445 208 I CB -0.548 37.373 38.000 -0.133 0.000 1.075 208 I HN 0.837 nan 8.210 nan 0.000 0.482 209 G N 0.127 108.788 108.800 -0.231 0.000 2.547 209 G HA2 -0.243 3.717 3.960 0.001 0.000 0.214 209 G HA3 -0.243 3.717 3.960 0.001 0.000 0.214 209 G C 1.627 176.561 174.900 0.055 0.000 1.254 209 G CA 0.682 45.698 45.100 -0.140 0.000 0.817 209 G HN 0.272 nan 8.290 nan 0.000 0.551 210 K N 0.386 120.804 120.400 0.031 0.000 2.074 210 K HA -0.091 4.229 4.320 0.001 0.000 0.209 210 K C 2.527 179.165 176.600 0.063 0.000 1.048 210 K CA 1.523 57.850 56.287 0.066 0.000 0.926 210 K CB -0.952 31.587 32.500 0.066 0.000 0.713 210 K HN 0.154 nan 8.250 nan 0.000 0.444 211 V N 0.636 120.564 119.914 0.023 0.000 2.278 211 V HA -0.313 3.807 4.120 0.001 0.000 0.251 211 V C 2.389 178.273 176.094 -0.351 0.000 1.062 211 V CA 2.076 64.292 62.300 -0.139 0.000 1.038 211 V CB -0.477 31.229 31.823 -0.195 0.000 0.646 211 V HN 0.384 nan 8.190 nan 0.000 0.447 212 M N -0.935 118.543 119.600 -0.205 0.000 2.476 212 M HA -0.068 4.413 4.480 0.001 0.000 0.262 212 M C 2.078 178.282 176.300 -0.160 0.000 1.079 212 M CA 1.184 56.284 55.300 -0.333 0.000 1.104 212 M CB -0.980 31.533 32.600 -0.145 0.000 1.409 212 M HN 0.538 nan 8.290 nan 0.000 0.467 213 E N 0.477 120.707 120.200 0.049 0.000 2.072 213 E HA -0.152 4.199 4.350 0.001 0.000 0.190 213 E C 1.615 178.308 176.600 0.155 0.000 0.982 213 E CA 0.953 57.454 56.400 0.168 0.000 0.803 213 E CB 0.255 30.039 29.700 0.140 0.000 0.755 213 E HN 0.513 nan 8.360 nan 0.000 0.453 214 E N -0.496 119.769 120.200 0.108 0.000 2.230 214 E HA -0.091 4.260 4.350 0.001 0.000 0.192 214 E C 2.062 178.773 176.600 0.184 0.000 0.987 214 E CA 1.324 57.833 56.400 0.181 0.000 0.841 214 E CB 0.192 30.061 29.700 0.281 0.000 0.783 214 E HN 0.375 nan 8.360 nan 0.000 0.481 215 T N -1.339 113.186 114.554 -0.049 0.000 3.023 215 T HA -0.056 4.294 4.350 0.001 0.000 0.266 215 T C 1.567 176.304 174.700 0.063 0.000 1.093 215 T CA 0.479 62.516 62.100 -0.104 0.000 1.129 215 T CB -0.209 68.368 68.868 -0.485 0.000 0.899 215 T HN -0.053 nan 8.240 nan 0.000 0.491 216 F N 2.737 122.720 119.950 0.054 0.000 2.187 216 F HA 0.152 4.679 4.527 0.000 0.000 0.295 216 F C 2.960 178.802 175.800 0.069 0.000 1.091 216 F CA 0.610 58.639 58.000 0.048 0.000 1.308 216 F CB -0.864 38.144 39.000 0.013 0.000 1.030 216 F HN 0.344 nan 8.300 nan 0.000 0.487 217 S N -1.306 114.564 115.700 0.285 0.000 2.555 217 S HA -0.183 4.287 4.470 0.001 0.000 0.230 217 S C 1.793 176.487 174.600 0.158 0.000 0.978 217 S CA 0.476 58.780 58.200 0.174 0.000 0.934 217 S CB -1.037 62.249 63.200 0.143 0.000 0.766 217 S HN 0.505 nan 8.310 nan 0.000 0.533 218 Y N 1.277 121.638 120.300 0.101 0.000 2.301 218 Y HA 0.375 4.925 4.550 0.001 0.000 0.295 218 Y C 1.812 177.751 175.900 0.065 0.000 1.126 218 Y CA 0.775 58.920 58.100 0.075 0.000 1.154 218 Y CB -0.032 38.482 38.460 0.091 0.000 1.075 218 Y HN 0.194 nan 8.280 nan 0.000 0.534 219 L N -0.180 121.218 121.223 0.292 0.000 2.307 219 L HA 0.034 4.374 4.340 0.001 0.000 0.211 219 L C 0.952 177.878 176.870 0.092 0.000 1.099 219 L CA 0.640 55.593 54.840 0.188 0.000 0.816 219 L CB 0.076 42.287 42.059 0.253 0.000 0.952 219 L HN 0.257 nan 8.230 nan 0.000 0.455 220 L N -1.317 119.976 121.223 0.116 0.000 3.122 220 L HA 0.286 4.626 4.340 0.001 0.000 0.274 220 L C 1.899 178.785 176.870 0.026 0.000 1.222 220 L CA -0.092 54.782 54.840 0.057 0.000 1.028 220 L CB 0.382 42.474 42.059 0.054 0.000 1.386 220 L HN 0.062 nan 8.230 nan 0.000 0.578 221 G N 0.033 108.846 108.800 0.021 0.000 2.403 221 G HA2 -0.141 3.820 3.960 0.001 0.000 0.216 221 G HA3 -0.141 3.820 3.960 0.001 0.000 0.216 221 G C 1.706 176.595 174.900 -0.019 0.000 1.154 221 G CA 0.266 45.370 45.100 0.006 0.000 0.784 221 G HN 0.193 nan 8.290 nan 0.000 0.538 222 R N 0.011 120.488 120.500 -0.038 0.000 2.087 222 R HA 0.182 4.522 4.340 0.001 0.000 0.216 222 R C 0.778 177.059 176.300 -0.032 0.000 1.114 222 R CA 0.838 56.914 56.100 -0.041 0.000 1.002 222 R CB 0.092 30.356 30.300 -0.060 0.000 0.903 222 R HN 0.414 nan 8.270 nan 0.000 0.445 223 K N 0.073 120.455 120.400 -0.030 0.000 2.443 223 K HA 0.375 4.695 4.320 0.001 0.000 0.251 223 K C -1.405 175.182 176.600 -0.022 0.000 0.972 223 K CA -0.943 55.329 56.287 -0.024 0.000 0.833 223 K CB 1.937 34.424 32.500 -0.022 0.000 1.317 223 K HN -0.374 nan 8.250 nan 0.000 0.441 224 K N 2.251 122.637 120.400 -0.025 0.000 2.253 224 K HA 0.261 4.582 4.320 0.001 0.000 0.277 224 K C -0.689 175.893 176.600 -0.030 0.000 1.053 224 K CA -0.460 55.808 56.287 -0.032 0.000 0.892 224 K CB 0.930 33.406 32.500 -0.041 0.000 1.102 224 K HN 0.682 nan 8.250 nan 0.000 0.469 225 R N 2.239 122.723 120.500 -0.027 0.000 2.808 225 R HA 0.592 4.933 4.340 0.001 0.000 0.272 225 R C -2.873 173.400 176.300 -0.045 0.000 0.995 225 R CA -2.340 53.738 56.100 -0.036 0.000 0.917 225 R CB 0.479 30.768 30.300 -0.019 0.000 1.217 225 R HN 0.209 nan 8.270 nan 0.000 0.471 226 P HA 0.066 nan 4.420 nan 0.000 0.267 226 P C -0.578 176.730 177.300 0.012 0.000 1.201 226 P CA 0.189 63.236 63.100 -0.090 0.000 0.775 226 P CB 0.419 31.965 31.700 -0.256 0.000 0.854 227 I N 2.083 122.705 120.570 0.086 0.000 2.390 227 I HA 0.201 4.371 4.170 0.001 0.000 0.283 227 I C 0.186 176.433 176.117 0.217 0.000 1.016 227 I CA -0.639 60.744 61.300 0.138 0.000 1.151 227 I CB 0.805 38.878 38.000 0.121 0.000 1.293 227 I HN 0.401 nan 8.210 nan 0.000 0.458 228 H N 6.706 125.887 119.070 0.186 0.000 2.723 228 H HA 0.422 4.978 4.556 0.001 0.000 0.294 228 H C -1.133 174.296 175.328 0.169 0.000 1.079 228 H CA -0.401 55.807 56.048 0.266 0.000 1.411 228 H CB 1.095 31.042 29.762 0.309 0.000 1.439 228 H HN 0.434 nan 8.280 nan 0.000 0.474 229 L N 4.951 126.057 121.223 -0.196 0.000 2.295 229 L HA 0.364 4.704 4.340 0.001 0.000 0.281 229 L C -0.649 176.154 176.870 -0.112 0.000 1.018 229 L CA 0.004 54.802 54.840 -0.070 0.000 0.841 229 L CB 1.072 43.119 42.059 -0.020 0.000 1.218 229 L HN 0.548 nan 8.230 nan 0.000 0.424 230 S N 4.634 120.294 115.700 -0.067 0.000 2.438 230 S HA 0.524 4.995 4.470 0.001 0.000 0.293 230 S C -0.915 173.594 174.600 -0.152 0.000 1.141 230 S CA -0.286 57.830 58.200 -0.140 0.000 1.080 230 S CB 0.146 63.052 63.200 -0.490 0.000 0.978 230 S HN 0.420 nan 8.310 nan 0.000 0.479 231 F N 4.819 124.678 119.950 -0.151 0.000 2.382 231 F HA 0.394 4.922 4.527 0.001 0.000 0.361 231 F C 0.024 175.696 175.800 -0.212 0.000 1.109 231 F CA -1.070 56.842 58.000 -0.147 0.000 1.031 231 F CB 0.743 39.681 39.000 -0.104 0.000 1.234 231 F HN 0.573 nan 8.300 nan 0.000 0.445 232 C N 7.151 126.379 119.300 -0.120 0.000 2.349 232 C HA 0.255 4.715 4.460 0.001 0.000 0.348 232 C C 1.880 176.948 174.990 0.129 0.000 1.223 232 C CA -0.358 58.566 59.018 -0.157 0.000 1.746 232 C CB -0.721 26.940 27.740 -0.132 0.000 2.360 232 C HN 0.900 nan 8.230 nan 0.000 0.533 233 V N 5.261 125.272 119.914 0.161 0.000 2.311 233 V HA -0.266 3.855 4.120 0.001 0.000 0.256 233 V C 2.209 178.420 176.094 0.195 0.000 1.077 233 V CA 2.839 65.259 62.300 0.200 0.000 1.067 233 V CB -0.426 31.456 31.823 0.098 0.000 0.659 233 V HN 1.042 nan 8.190 nan 0.000 0.451 234 D N -0.235 120.252 120.400 0.144 0.000 2.403 234 D HA -0.031 4.609 4.640 0.001 0.000 0.227 234 D C 1.865 178.252 176.300 0.145 0.000 0.995 234 D CA 1.055 55.148 54.000 0.155 0.000 0.928 234 D CB -0.691 40.224 40.800 0.192 0.000 0.887 234 D HN 0.408 nan 8.370 nan 0.000 0.529 235 G N 0.268 109.152 108.800 0.140 0.000 2.446 235 G HA2 -0.086 3.875 3.960 0.001 0.000 0.217 235 G HA3 -0.086 3.875 3.960 0.001 0.000 0.217 235 G C 0.890 175.855 174.900 0.109 0.000 1.168 235 G CA 0.559 45.694 45.100 0.059 0.000 0.771 235 G HN 0.336 nan 8.290 nan 0.000 0.551 236 L N -0.174 121.173 121.223 0.207 0.000 2.469 236 L HA 0.309 4.650 4.340 0.001 0.000 0.253 236 L C 0.519 177.528 176.870 0.232 0.000 1.143 236 L CA -1.027 53.946 54.840 0.221 0.000 0.804 236 L CB 0.362 42.580 42.059 0.266 0.000 1.214 236 L HN 0.045 nan 8.230 nan 0.000 0.476 237 D N 0.121 120.711 120.400 0.316 0.000 2.382 237 D HA 0.052 4.692 4.640 0.001 0.000 0.240 237 D C -1.861 174.560 176.300 0.202 0.000 1.146 237 D CA -1.334 52.817 54.000 0.252 0.000 0.897 237 D CB 1.869 42.837 40.800 0.281 0.000 1.197 237 D HN 0.178 nan 8.370 nan 0.000 0.432 238 P HA -0.125 nan 4.420 nan 0.000 0.218 238 P C 1.513 178.780 177.300 -0.055 0.000 1.148 238 P CA 0.601 63.720 63.100 0.032 0.000 0.822 238 P CB 0.274 31.983 31.700 0.014 0.000 0.784 239 V N -1.832 117.962 119.914 -0.200 0.000 2.546 239 V HA -0.238 3.882 4.120 0.001 0.000 0.254 239 V C 1.736 177.516 176.094 -0.523 0.000 1.076 239 V CA 1.902 63.936 62.300 -0.444 0.000 1.087 239 V CB -1.165 30.209 31.823 -0.749 0.000 0.674 239 V HN 0.067 nan 8.190 nan 0.000 0.470 240 F N -0.231 119.735 119.950 0.026 0.000 2.553 240 F HA 0.144 4.671 4.527 0.000 0.000 0.282 240 F C 1.511 177.333 175.800 0.037 0.000 1.089 240 F CA 0.772 58.787 58.000 0.025 0.000 1.411 240 F CB -0.313 38.735 39.000 0.080 0.000 1.125 240 F HN 0.131 nan 8.300 nan 0.000 0.610 241 T N -1.916 112.770 114.554 0.220 0.000 3.331 241 T HA 0.373 4.723 4.350 0.001 0.000 0.381 241 T C -2.426 172.327 174.700 0.088 0.000 1.656 241 T CA -2.080 60.109 62.100 0.148 0.000 1.453 241 T CB 1.197 70.167 68.868 0.171 0.000 1.066 241 T HN -0.248 nan 8.240 nan 0.000 0.655 242 P HA 0.010 nan 4.420 nan 0.000 0.211 242 P C 1.250 178.567 177.300 0.029 0.000 1.179 242 P CA 1.034 64.148 63.100 0.023 0.000 0.910 242 P CB -0.200 31.503 31.700 0.004 0.000 0.785 243 A N -0.179 122.658 122.820 0.028 0.000 2.626 243 A HA 0.135 4.455 4.320 0.001 0.000 0.238 243 A C 0.028 177.630 177.584 0.031 0.000 1.641 243 A CA 0.709 52.760 52.037 0.024 0.000 1.449 243 A CB -1.697 17.315 19.000 0.020 0.000 0.888 243 A HN 0.184 nan 8.150 nan 0.000 0.628 244 T N -2.049 112.528 114.554 0.039 0.000 2.863 244 T HA 0.514 4.865 4.350 0.001 0.000 0.285 244 T C 1.502 176.226 174.700 0.040 0.000 1.009 244 T CA -0.125 62.003 62.100 0.046 0.000 0.989 244 T CB 1.792 70.703 68.868 0.073 0.000 1.004 244 T HN 0.324 nan 8.240 nan 0.000 0.455 245 G N 1.965 110.782 108.800 0.029 0.000 2.491 245 G HA2 -0.123 3.837 3.960 0.001 0.000 0.218 245 G HA3 -0.123 3.837 3.960 0.001 0.000 0.218 245 G C 0.556 175.478 174.900 0.037 0.000 1.180 245 G CA 0.732 45.839 45.100 0.013 0.000 0.774 245 G HN 0.743 nan 8.290 nan 0.000 0.562 246 T N 2.518 117.115 114.554 0.072 0.000 3.332 246 T HA 0.477 4.828 4.350 0.001 0.000 0.385 246 T C -2.737 172.066 174.700 0.173 0.000 1.695 246 T CA -1.165 61.002 62.100 0.111 0.000 1.397 246 T CB 2.000 70.913 68.868 0.075 0.000 1.100 246 T HN 0.156 nan 8.240 nan 0.000 0.669 247 P HA 0.453 nan 4.420 nan 0.000 0.280 247 P C -0.869 176.488 177.300 0.095 0.000 1.244 247 P CA -0.446 62.718 63.100 0.106 0.000 0.784 247 P CB 1.451 33.192 31.700 0.067 0.000 0.913 248 V N 3.746 123.707 119.914 0.078 0.000 2.569 248 V HA 0.130 4.250 4.120 0.001 0.000 0.301 248 V C 0.750 176.860 176.094 0.028 0.000 1.044 248 V CA -1.005 61.320 62.300 0.042 0.000 0.874 248 V CB 1.795 33.621 31.823 0.006 0.000 1.002 248 V HN 0.551 nan 8.190 nan 0.000 0.424 249 V N 1.872 121.798 119.914 0.021 0.000 3.393 249 V HA 0.437 4.557 4.120 0.001 0.000 0.296 249 V C 1.262 177.369 176.094 0.021 0.000 1.204 249 V CA 0.617 62.928 62.300 0.018 0.000 1.323 249 V CB -0.369 31.460 31.823 0.009 0.000 1.017 249 V HN 2.160 nan 8.190 nan 0.000 0.511 250 G N 1.862 110.682 108.800 0.032 0.000 2.351 250 G HA2 0.101 4.061 3.960 0.001 0.000 0.297 250 G HA3 0.101 4.061 3.960 0.001 0.000 0.297 250 G C 0.349 175.280 174.900 0.052 0.000 1.054 250 G CA 0.326 45.450 45.100 0.040 0.000 1.123 250 G HN 1.960 nan 8.290 nan 0.000 0.512 251 G N -1.194 107.658 108.800 0.087 0.000 2.753 251 G HA2 0.716 4.676 3.960 0.001 0.000 0.285 251 G HA3 0.716 4.676 3.960 0.001 0.000 0.285 251 G C 0.273 175.249 174.900 0.125 0.000 1.344 251 G CA -1.359 43.800 45.100 0.099 0.000 1.050 251 G HN 0.705 nan 8.290 nan 0.000 0.532 252 L N 1.662 122.953 121.223 0.113 0.000 2.360 252 L HA 0.243 4.584 4.340 0.001 0.000 0.276 252 L C 1.381 178.306 176.870 0.091 0.000 1.121 252 L CA -0.529 54.364 54.840 0.089 0.000 0.845 252 L CB 0.893 42.990 42.059 0.064 0.000 1.143 252 L HN 0.655 nan 8.230 nan 0.000 0.452 253 S N 2.305 118.019 115.700 0.022 0.000 2.598 253 S HA -0.075 4.395 4.470 0.001 0.000 0.256 253 S C 0.972 175.344 174.600 -0.380 0.000 1.350 253 S CA -0.142 57.936 58.200 -0.204 0.000 0.984 253 S CB 0.411 63.546 63.200 -0.109 0.000 0.930 253 S HN 0.569 nan 8.310 nan 0.000 0.577 254 Y N 1.535 121.239 120.300 -0.994 0.000 2.145 254 Y HA -0.048 4.503 4.550 0.001 0.000 0.286 254 Y C 2.599 178.330 175.900 -0.280 0.000 1.145 254 Y CA 1.826 59.549 58.100 -0.629 0.000 1.148 254 Y CB -0.427 37.609 38.460 -0.707 0.000 0.981 254 Y HN 0.705 nan 8.280 nan 0.000 0.507 255 R N 0.231 120.615 120.500 -0.194 0.000 2.091 255 R HA -0.184 4.157 4.340 0.001 0.000 0.238 255 R C 2.168 178.418 176.300 -0.083 0.000 1.136 255 R CA 2.099 58.118 56.100 -0.137 0.000 0.959 255 R CB -0.266 30.008 30.300 -0.043 0.000 0.856 255 R HN 0.522 nan 8.270 nan 0.000 0.437 256 E N -0.862 119.301 120.200 -0.061 0.000 2.107 256 E HA -0.082 4.268 4.350 0.001 0.000 0.191 256 E C 1.949 178.577 176.600 0.047 0.000 0.982 256 E CA 1.004 57.409 56.400 0.008 0.000 0.809 256 E CB -0.082 29.614 29.700 -0.007 0.000 0.756 256 E HN 0.463 nan 8.360 nan 0.000 0.459 257 G N 0.693 109.497 108.800 0.007 0.000 2.598 257 G HA2 -0.120 3.841 3.960 0.001 0.000 0.215 257 G HA3 -0.120 3.841 3.960 0.001 0.000 0.215 257 G C 1.427 176.317 174.900 -0.017 0.000 1.131 257 G CA 0.079 45.239 45.100 0.102 0.000 0.785 257 G HN 0.089 nan 8.290 nan 0.000 0.539 258 L N -1.345 119.802 121.223 -0.126 0.000 2.253 258 L HA 0.164 4.505 4.340 0.001 0.000 0.205 258 L C 2.385 179.211 176.870 -0.073 0.000 1.078 258 L CA 0.459 55.185 54.840 -0.190 0.000 0.805 258 L CB -0.160 41.699 42.059 -0.335 0.000 0.963 258 L HN 0.320 nan 8.230 nan 0.000 0.459 259 Y N 0.883 121.123 120.300 -0.101 0.000 2.293 259 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 259 Y C 2.239 178.126 175.900 -0.022 0.000 1.137 259 Y CA 1.318 59.388 58.100 -0.051 0.000 1.202 259 Y CB -0.018 38.415 38.460 -0.046 0.000 0.990 259 Y HN 0.042 nan 8.280 nan 0.000 0.537 260 I N -0.325 120.267 120.570 0.036 0.000 2.094 260 I HA -0.336 3.835 4.170 0.001 0.000 0.234 260 I C 2.537 178.623 176.117 -0.051 0.000 1.063 260 I CA 2.025 63.317 61.300 -0.012 0.000 1.328 260 I CB -1.035 36.999 38.000 0.056 0.000 1.058 260 I HN 0.271 nan 8.210 nan 0.000 0.400 261 T N -1.086 113.456 114.554 -0.021 0.000 2.737 261 T HA -0.217 4.133 4.350 0.001 0.000 0.269 261 T C 1.584 176.230 174.700 -0.089 0.000 1.040 261 T CA 1.519 63.582 62.100 -0.062 0.000 1.142 261 T CB -0.653 68.139 68.868 -0.127 0.000 0.861 261 T HN 0.420 nan 8.240 nan 0.000 0.456 262 E N 1.050 121.175 120.200 -0.127 0.000 2.058 262 E HA -0.148 4.202 4.350 0.001 0.000 0.194 262 E C 2.480 179.049 176.600 -0.052 0.000 0.997 262 E CA 1.239 57.572 56.400 -0.111 0.000 0.801 262 E CB -0.145 29.459 29.700 -0.159 0.000 0.746 262 E HN 0.549 nan 8.360 nan 0.000 0.450 263 E N 0.534 120.650 120.200 -0.140 0.000 2.268 263 E HA -0.106 4.245 4.350 0.001 0.000 0.195 263 E C 2.044 178.721 176.600 0.128 0.000 0.995 263 E CA 0.552 56.935 56.400 -0.029 0.000 0.836 263 E CB -0.034 29.648 29.700 -0.030 0.000 0.763 263 E HN 0.400 nan 8.360 nan 0.000 0.491 264 I N 0.222 120.875 120.570 0.138 0.000 2.761 264 I HA -0.207 3.963 4.170 0.001 0.000 0.261 264 I C 2.247 178.389 176.117 0.042 0.000 1.198 264 I CA 0.453 61.846 61.300 0.155 0.000 1.482 264 I CB -0.189 37.868 38.000 0.095 0.000 1.100 264 I HN 0.049 nan 8.210 nan 0.000 0.445 265 Y N 2.424 122.667 120.300 -0.096 0.000 2.109 265 Y HA -0.204 4.346 4.550 0.001 0.000 0.281 265 Y C 2.387 178.245 175.900 -0.070 0.000 1.113 265 Y CA 1.392 59.433 58.100 -0.099 0.000 1.098 265 Y CB -0.430 37.972 38.460 -0.097 0.000 0.996 265 Y HN -0.124 nan 8.280 nan 0.000 0.485 266 K N -0.347 119.958 120.400 -0.159 0.000 2.227 266 K HA -0.299 4.022 4.320 0.001 0.000 0.208 266 K C 2.014 178.413 176.600 -0.336 0.000 1.045 266 K CA 2.456 58.579 56.287 -0.274 0.000 0.931 266 K CB -0.713 31.717 32.500 -0.116 0.000 0.721 266 K HN 0.684 nan 8.250 nan 0.000 0.469 267 T N -2.819 111.543 114.554 -0.321 0.000 2.777 267 T HA -0.031 4.319 4.350 0.001 0.000 0.266 267 T C 1.579 176.119 174.700 -0.267 0.000 1.040 267 T CA 1.179 63.075 62.100 -0.340 0.000 1.141 267 T CB -0.413 68.227 68.868 -0.380 0.000 0.868 267 T HN 0.416 nan 8.240 nan 0.000 0.444 268 G N 0.879 109.518 108.800 -0.268 0.000 2.160 268 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 268 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 268 G C 0.476 175.314 174.900 -0.103 0.000 1.022 268 G CA 0.430 45.403 45.100 -0.212 0.000 0.741 268 G HN 0.592 nan 8.290 nan 0.000 0.508 269 L N -1.050 120.122 121.223 -0.086 0.000 2.781 269 L HA 0.401 4.742 4.340 0.001 0.000 0.245 269 L C 1.365 178.246 176.870 0.017 0.000 1.118 269 L CA -0.512 54.304 54.840 -0.041 0.000 0.918 269 L CB 0.265 42.286 42.059 -0.062 0.000 1.246 269 L HN 0.308 nan 8.230 nan 0.000 0.526 270 L N -0.443 120.798 121.223 0.030 0.000 2.559 270 L HA -0.097 4.244 4.340 0.001 0.000 0.282 270 L C 1.048 177.988 176.870 0.117 0.000 1.232 270 L CA 1.092 55.968 54.840 0.060 0.000 0.885 270 L CB 1.087 43.142 42.059 -0.008 0.000 1.131 270 L HN -0.018 nan 8.230 nan 0.000 0.498 271 S N 2.007 117.813 115.700 0.175 0.000 3.039 271 S HA 0.453 4.923 4.470 0.001 0.000 0.251 271 S C 0.367 175.041 174.600 0.124 0.000 1.064 271 S CA 0.284 58.628 58.200 0.240 0.000 0.822 271 S CB 0.001 63.450 63.200 0.415 0.000 0.802 271 S HN 0.905 nan 8.310 nan 0.000 0.519 272 G N 1.599 110.488 108.800 0.148 0.000 2.513 272 G HA2 0.648 4.608 3.960 0.001 0.000 0.317 272 G HA3 0.648 4.608 3.960 0.001 0.000 0.317 272 G C -1.765 172.946 174.900 -0.315 0.000 1.277 272 G CA -0.373 44.641 45.100 -0.143 0.000 0.955 272 G HN 0.377 nan 8.290 nan 0.000 0.484 273 L N 2.064 123.174 121.223 -0.188 0.000 2.386 273 L HA 0.545 4.885 4.340 0.001 0.000 0.271 273 L C -1.395 175.427 176.870 -0.080 0.000 0.993 273 L CA -0.841 53.914 54.840 -0.141 0.000 0.819 273 L CB 2.355 44.421 42.059 0.012 0.000 1.294 273 L HN 0.386 nan 8.230 nan 0.000 0.414 274 D N 5.714 126.081 120.400 -0.054 0.000 2.502 274 D HA 0.403 5.043 4.640 0.001 0.000 0.249 274 D C -0.269 176.066 176.300 0.059 0.000 1.092 274 D CA -0.200 53.826 54.000 0.044 0.000 0.839 274 D CB 2.783 43.649 40.800 0.111 0.000 1.264 274 D HN 0.239 nan 8.370 nan 0.000 0.511 275 I N 3.176 123.774 120.570 0.047 0.000 2.620 275 I HA 0.192 4.362 4.170 0.001 0.000 0.280 275 I C -0.220 175.908 176.117 0.019 0.000 1.143 275 I CA -0.314 60.996 61.300 0.017 0.000 1.163 275 I CB 0.002 37.994 38.000 -0.013 0.000 1.461 275 I HN 0.170 nan 8.210 nan 0.000 0.530 276 M N 3.372 122.960 119.600 -0.020 0.000 2.409 276 M HA 0.337 4.817 4.480 0.001 0.000 0.329 276 M C 0.855 177.097 176.300 -0.096 0.000 1.180 276 M CA -0.018 55.239 55.300 -0.071 0.000 1.053 276 M CB 0.736 33.220 32.600 -0.193 0.000 1.586 276 M HN 0.286 nan 8.290 nan 0.000 0.461 277 E N -0.417 119.767 120.200 -0.027 0.000 2.553 277 E HA -0.125 4.225 4.350 0.001 0.000 0.264 277 E C -1.115 175.495 176.600 0.016 0.000 1.068 277 E CA 0.222 56.622 56.400 0.001 0.000 0.774 277 E CB -1.970 27.723 29.700 -0.010 0.000 1.349 277 E HN 0.485 nan 8.360 nan 0.000 0.404 278 V N 1.974 121.901 119.914 0.021 0.000 2.385 278 V HA 0.204 4.324 4.120 0.001 0.000 0.269 278 V C 0.609 176.718 176.094 0.024 0.000 1.043 278 V CA -0.475 61.840 62.300 0.025 0.000 0.906 278 V CB 1.385 33.221 31.823 0.023 0.000 0.995 278 V HN 0.157 nan 8.190 nan 0.000 0.467 279 N N 7.155 125.867 118.700 0.020 0.000 2.476 279 N HA 0.373 5.113 4.740 0.001 0.000 0.257 279 N C -2.100 173.417 175.510 0.012 0.000 0.970 279 N CA -1.867 51.191 53.050 0.013 0.000 0.938 279 N CB 2.694 41.184 38.487 0.005 0.000 1.144 279 N HN 0.192 nan 8.380 nan 0.000 0.500 280 P HA -0.057 nan 4.420 nan 0.000 0.217 280 P C 1.202 178.505 177.300 0.005 0.000 1.151 280 P CA 1.425 64.531 63.100 0.009 0.000 0.828 280 P CB 0.210 31.916 31.700 0.011 0.000 0.788 281 T N -3.403 111.153 114.554 0.002 0.000 3.085 281 T HA 0.020 4.370 4.350 0.001 0.000 0.263 281 T C 1.350 176.049 174.700 -0.002 0.000 1.127 281 T CA 0.637 62.736 62.100 -0.001 0.000 1.103 281 T CB -1.008 67.857 68.868 -0.004 0.000 0.921 281 T HN 0.016 nan 8.240 nan 0.000 0.510 282 L N 1.260 122.483 121.223 -0.000 0.000 2.653 282 L HA 0.405 4.746 4.340 0.001 0.000 0.231 282 L C 1.318 178.190 176.870 0.002 0.000 1.153 282 L CA -0.584 54.256 54.840 -0.000 0.000 0.933 282 L CB -0.132 41.927 42.059 0.001 0.000 1.175 282 L HN 0.358 nan 8.230 nan 0.000 0.473 283 G N -0.321 108.480 108.800 0.002 0.000 2.339 283 G HA2 0.142 4.102 3.960 0.001 0.000 0.287 283 G HA3 0.142 4.102 3.960 0.001 0.000 0.287 283 G C 0.587 175.485 174.900 -0.003 0.000 1.163 283 G CA -0.406 44.694 45.100 0.000 0.000 0.872 283 G HN 0.160 nan 8.290 nan 0.000 0.464 284 K N 0.242 120.639 120.400 -0.006 0.000 2.442 284 K HA -0.002 4.318 4.320 0.001 0.000 0.198 284 K C 1.134 177.728 176.600 -0.009 0.000 1.042 284 K CA 1.222 57.505 56.287 -0.008 0.000 0.958 284 K CB 0.044 32.538 32.500 -0.011 0.000 0.766 284 K HN 0.698 nan 8.250 nan 0.000 0.474 285 T N -4.921 109.627 114.554 -0.009 0.000 2.840 285 T HA 0.214 4.564 4.350 0.001 0.000 0.317 285 T C -2.712 171.983 174.700 -0.008 0.000 1.401 285 T CA -1.667 60.428 62.100 -0.010 0.000 1.028 285 T CB 1.891 70.751 68.868 -0.013 0.000 1.317 285 T HN -0.339 nan 8.240 nan 0.000 0.495 286 P HA -0.101 nan 4.420 nan 0.000 0.217 286 P C 1.415 178.711 177.300 -0.006 0.000 1.148 286 P CA 1.385 64.482 63.100 -0.005 0.000 0.828 286 P CB 0.160 31.857 31.700 -0.005 0.000 0.783 287 E N 1.184 121.379 120.200 -0.010 0.000 2.038 287 E HA -0.242 4.108 4.350 0.001 0.000 0.195 287 E C 1.751 178.344 176.600 -0.012 0.000 1.000 287 E CA 1.767 58.159 56.400 -0.013 0.000 0.803 287 E CB -1.158 28.531 29.700 -0.018 0.000 0.750 287 E HN 0.260 nan 8.360 nan 0.000 0.448 288 E N -0.250 119.943 120.200 -0.013 0.000 2.265 288 E HA -0.121 4.229 4.350 0.001 0.000 0.196 288 E C 2.089 178.689 176.600 0.001 0.000 0.996 288 E CA 1.123 57.517 56.400 -0.010 0.000 0.832 288 E CB 0.083 29.776 29.700 -0.012 0.000 0.756 288 E HN 0.203 nan 8.360 nan 0.000 0.491 289 V N 0.608 120.523 119.914 0.001 0.000 2.535 289 V HA -0.155 3.965 4.120 0.001 0.000 0.246 289 V C 2.218 178.317 176.094 0.007 0.000 1.045 289 V CA 1.657 63.960 62.300 0.006 0.000 1.058 289 V CB -0.192 31.633 31.823 0.004 0.000 0.689 289 V HN 0.274 nan 8.190 nan 0.000 0.461 290 T N -0.218 114.337 114.554 0.003 0.000 2.643 290 T HA -0.214 4.136 4.350 0.001 0.000 0.264 290 T C 2.010 176.713 174.700 0.006 0.000 1.045 290 T CA 1.826 63.928 62.100 0.002 0.000 1.155 290 T CB -0.237 68.629 68.868 -0.003 0.000 0.863 290 T HN 0.324 nan 8.240 nan 0.000 0.420 291 R N 0.364 120.865 120.500 0.002 0.000 2.154 291 R HA -0.203 4.138 4.340 0.001 0.000 0.236 291 R C 2.509 178.828 176.300 0.032 0.000 1.121 291 R CA 2.432 58.536 56.100 0.006 0.000 0.915 291 R CB -0.978 29.322 30.300 -0.001 0.000 0.856 291 R HN 0.323 nan 8.270 nan 0.000 0.431 292 T N 0.590 115.169 114.554 0.042 0.000 2.653 292 T HA -0.176 4.175 4.350 0.001 0.000 0.268 292 T C 1.855 176.583 174.700 0.046 0.000 1.035 292 T CA 1.659 63.796 62.100 0.061 0.000 1.154 292 T CB -0.353 68.547 68.868 0.052 0.000 0.862 292 T HN 0.097 nan 8.240 nan 0.000 0.441 293 V N 2.010 121.941 119.914 0.029 0.000 2.233 293 V HA -0.232 3.888 4.120 0.001 0.000 0.247 293 V C 2.471 178.578 176.094 0.022 0.000 1.050 293 V CA 1.934 64.246 62.300 0.019 0.000 1.010 293 V CB -0.684 31.147 31.823 0.014 0.000 0.637 293 V HN 0.432 nan 8.190 nan 0.000 0.444 294 N N -0.039 118.676 118.700 0.024 0.000 2.132 294 N HA -0.176 4.565 4.740 0.001 0.000 0.191 294 N C 1.894 177.444 175.510 0.067 0.000 1.015 294 N CA 2.059 55.128 53.050 0.031 0.000 0.864 294 N CB -0.544 37.952 38.487 0.015 0.000 1.006 294 N HN 0.647 nan 8.380 nan 0.000 0.430 295 T N -2.131 112.481 114.554 0.096 0.000 3.100 295 T HA 0.318 4.668 4.350 0.001 0.000 0.253 295 T C 1.552 176.283 174.700 0.051 0.000 1.118 295 T CA 0.650 62.867 62.100 0.195 0.000 1.058 295 T CB -0.026 69.042 68.868 0.333 0.000 0.953 295 T HN 0.154 nan 8.240 nan 0.000 0.515 296 A N 0.472 123.292 122.820 0.001 0.000 1.975 296 A HA 0.297 4.618 4.320 0.001 0.000 0.215 296 A C 2.418 179.949 177.584 -0.088 0.000 1.170 296 A CA 0.831 52.821 52.037 -0.078 0.000 0.656 296 A CB -0.662 18.314 19.000 -0.042 0.000 0.821 296 A HN 0.397 nan 8.150 nan 0.000 0.449 297 V N -0.007 119.887 119.914 -0.034 0.000 2.307 297 V HA -0.207 3.914 4.120 0.001 0.000 0.245 297 V C 3.067 179.136 176.094 -0.042 0.000 1.045 297 V CA 1.797 64.079 62.300 -0.030 0.000 1.024 297 V CB -1.038 30.782 31.823 -0.005 0.000 0.651 297 V HN 0.592 nan 8.190 nan 0.000 0.449 298 A N 0.154 122.966 122.820 -0.013 0.000 1.896 298 A HA -0.267 4.054 4.320 0.001 0.000 0.220 298 A C 2.167 179.676 177.584 -0.126 0.000 1.206 298 A CA 2.455 54.476 52.037 -0.026 0.000 0.647 298 A CB -0.746 18.298 19.000 0.072 0.000 0.828 298 A HN 0.520 nan 8.150 nan 0.000 0.455 299 L N -1.039 120.067 121.223 -0.194 0.000 2.012 299 L HA -0.182 4.159 4.340 0.001 0.000 0.210 299 L C 2.774 179.505 176.870 -0.231 0.000 1.073 299 L CA 1.984 56.649 54.840 -0.291 0.000 0.748 299 L CB -1.558 40.204 42.059 -0.496 0.000 0.891 299 L HN 0.391 nan 8.230 nan 0.000 0.431 300 T N 0.613 115.066 114.554 -0.167 0.000 2.803 300 T HA -0.144 4.206 4.350 0.001 0.000 0.269 300 T C 1.857 176.570 174.700 0.021 0.000 1.052 300 T CA 1.183 63.245 62.100 -0.063 0.000 1.136 300 T CB -0.215 68.644 68.868 -0.014 0.000 0.864 300 T HN 0.229 nan 8.240 nan 0.000 0.467 301 L N 0.606 121.812 121.223 -0.029 0.000 2.591 301 L HA 0.179 4.519 4.340 0.001 0.000 0.228 301 L C 2.516 179.332 176.870 -0.091 0.000 1.133 301 L CA 0.204 55.037 54.840 -0.012 0.000 0.880 301 L CB -0.202 41.840 42.059 -0.029 0.000 1.033 301 L HN 0.235 nan 8.230 nan 0.000 0.450 302 S N -0.742 114.863 115.700 -0.159 0.000 2.404 302 S HA -0.108 4.363 4.470 0.001 0.000 0.223 302 S C 1.980 176.404 174.600 -0.293 0.000 1.040 302 S CA 0.441 58.513 58.200 -0.214 0.000 0.957 302 S CB -0.088 62.987 63.200 -0.209 0.000 0.826 302 S HN 0.534 nan 8.310 nan 0.000 0.491 303 C N 1.315 120.381 119.300 -0.390 0.000 2.413 303 C HA 0.067 4.528 4.460 0.001 0.000 0.292 303 C C 0.548 174.913 174.990 -1.041 0.000 1.435 303 C CA 0.363 58.954 59.018 -0.712 0.000 1.791 303 C CB -1.935 25.204 27.740 -1.002 0.000 1.784 303 C HN 0.590 nan 8.230 nan 0.000 0.548 304 F N -0.437 119.370 119.950 -0.238 0.000 2.576 304 F HA 0.502 5.029 4.527 0.001 0.000 0.365 304 F C 1.099 176.645 175.800 -0.423 0.000 1.506 304 F CA 0.314 58.105 58.000 -0.348 0.000 1.113 304 F CB 0.050 38.712 39.000 -0.564 0.000 1.293 304 F HN 0.167 nan 8.300 nan 0.000 0.540 305 G N -0.237 108.076 108.800 -0.811 0.000 2.850 305 G HA2 -0.268 3.693 3.960 0.001 0.000 0.207 305 G HA3 -0.268 3.693 3.960 0.001 0.000 0.207 305 G C 0.391 175.013 174.900 -0.463 0.000 1.302 305 G CA -0.254 44.325 45.100 -0.867 0.000 0.832 305 G HN 0.220 nan 8.290 nan 0.000 0.543 306 T N 3.651 118.056 114.554 -0.247 0.000 2.656 306 T HA 0.368 4.719 4.350 0.001 0.000 0.263 306 T C 0.319 174.926 174.700 -0.154 0.000 1.017 306 T CA 1.068 63.078 62.100 -0.150 0.000 1.216 306 T CB 0.428 69.237 68.868 -0.100 0.000 0.989 306 T HN 0.563 nan 8.240 nan 0.000 0.507 307 K N 2.494 122.829 120.400 -0.110 0.000 2.166 307 K HA 0.397 4.717 4.320 0.001 0.000 0.245 307 K C 1.231 177.805 176.600 -0.043 0.000 0.967 307 K CA -1.054 55.187 56.287 -0.077 0.000 0.863 307 K CB 1.701 34.172 32.500 -0.049 0.000 1.107 307 K HN 0.373 nan 8.250 nan 0.000 0.436 308 R N 1.179 121.661 120.500 -0.029 0.000 2.115 308 R HA -0.131 4.209 4.340 0.001 0.000 0.226 308 R C 1.747 178.050 176.300 0.005 0.000 1.100 308 R CA 1.516 57.611 56.100 -0.009 0.000 0.980 308 R CB 0.037 30.337 30.300 -0.001 0.000 0.875 308 R HN 0.736 nan 8.270 nan 0.000 0.445 309 E N 0.355 120.561 120.200 0.009 0.000 2.333 309 E HA -0.006 4.345 4.350 0.001 0.000 0.198 309 E C 0.580 177.190 176.600 0.017 0.000 1.007 309 E CA 0.638 57.049 56.400 0.019 0.000 0.845 309 E CB 0.093 29.810 29.700 0.028 0.000 0.766 309 E HN 0.255 nan 8.360 nan 0.000 0.507 310 G N 0.194 108.998 108.800 0.007 0.000 2.497 310 G HA2 -0.090 3.870 3.960 0.001 0.000 0.686 310 G HA3 -0.090 3.870 3.960 0.001 0.000 0.686 310 G C -1.592 173.313 174.900 0.009 0.000 1.288 310 G CA -0.439 44.665 45.100 0.007 0.000 0.899 310 G HN 0.158 nan 8.290 nan 0.000 0.608 311 N N 0.613 119.317 118.700 0.007 0.000 2.235 311 N HA 0.598 5.338 4.740 0.001 0.000 0.293 311 N C -0.994 174.544 175.510 0.047 0.000 1.083 311 N CA -0.584 52.462 53.050 -0.007 0.000 0.801 311 N CB 2.034 40.504 38.487 -0.027 0.000 1.559 311 N HN 0.941 nan 8.380 nan 0.000 0.472 312 H N -1.096 117.993 119.070 0.032 0.000 2.865 312 H HA 0.357 4.913 4.556 0.001 0.000 0.362 312 H C -1.157 174.279 175.328 0.180 0.000 1.114 312 H CA -0.679 55.428 56.048 0.098 0.000 1.208 312 H CB 1.889 31.697 29.762 0.077 0.000 1.727 312 H HN 0.257 nan 8.280 nan 0.000 0.534 313 K N 3.639 124.241 120.400 0.335 0.000 2.379 313 K HA 0.184 4.505 4.320 0.001 0.000 0.284 313 K C -2.310 174.395 176.600 0.175 0.000 1.044 313 K CA -1.356 55.039 56.287 0.180 0.000 0.974 313 K CB 0.411 33.005 32.500 0.156 0.000 0.962 313 K HN 0.401 nan 8.250 nan 0.000 0.474 314 P HA -0.087 nan 4.420 nan 0.000 0.266 314 P C -0.593 176.736 177.300 0.048 0.000 1.193 314 P CA 0.651 63.792 63.100 0.068 0.000 0.770 314 P CB 0.484 32.197 31.700 0.022 0.000 0.836 315 E N -1.865 118.363 120.200 0.047 0.000 3.916 315 E HA -0.168 4.182 4.350 0.001 0.000 0.331 315 E C -0.521 176.054 176.600 -0.043 0.000 0.729 315 E CA 1.072 57.474 56.400 0.004 0.000 1.222 315 E CB -1.579 28.116 29.700 -0.008 0.000 1.633 315 E HN 0.461 nan 8.360 nan 0.000 0.437 316 T N 1.064 115.574 114.554 -0.074 0.000 2.756 316 T HA 0.275 4.626 4.350 0.001 0.000 0.290 316 T C -0.569 173.923 174.700 -0.347 0.000 0.985 316 T CA -0.497 61.442 62.100 -0.267 0.000 0.955 316 T CB 1.153 69.747 68.868 -0.457 0.000 0.930 316 T HN 0.095 nan 8.240 nan 0.000 0.451 317 D N 2.047 122.293 120.400 -0.257 0.000 2.441 317 D HA 0.169 4.810 4.640 0.001 0.000 0.221 317 D C 0.139 176.330 176.300 -0.182 0.000 1.156 317 D CA -0.439 53.468 54.000 -0.153 0.000 0.896 317 D CB 0.251 41.007 40.800 -0.073 0.000 1.028 317 D HN 0.495 nan 8.370 nan 0.000 0.509 318 Y N 2.524 122.807 120.300 -0.028 0.000 2.688 318 Y HA 0.113 4.664 4.550 0.001 0.000 0.311 318 Y C 0.530 176.417 175.900 -0.023 0.000 1.185 318 Y CA 0.217 58.303 58.100 -0.024 0.000 1.336 318 Y CB -0.181 38.257 38.460 -0.037 0.000 1.015 318 Y HN 0.329 nan 8.280 nan 0.000 0.522 319 L N 0.000 121.269 121.223 0.076 0.000 2.949 319 L HA 0.000 4.340 4.340 0.001 0.000 0.249 319 L CA 0.000 54.868 54.840 0.046 0.000 0.813 319 L CB 0.000 42.078 42.059 0.032 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502