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 2wj8_1_G DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEELEAI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.625 122.848 121.223 -0.000 0.000 2.551 3 L HA -0.059 4.281 4.340 -0.000 0.000 0.228 3 L C 2.475 179.345 176.870 -0.000 0.000 1.153 3 L CA 2.099 56.940 54.840 0.000 0.000 0.851 3 L CB 0.015 42.074 42.059 -0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.684 114.015 115.700 -0.001 0.000 2.436 4 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 4 S C 1.853 176.453 174.600 -0.001 0.000 1.014 4 S CA 0.386 58.585 58.200 -0.002 0.000 0.950 4 S CB -0.235 62.963 63.200 -0.004 0.000 0.784 4 S HN 0.398 nan 8.310 nan 0.000 0.504 5 K N 1.057 121.458 120.400 0.001 0.000 2.296 5 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 5 K C 0.735 177.337 176.600 0.003 0.000 1.048 5 K CA 0.473 56.761 56.287 0.002 0.000 0.966 5 K CB -0.313 32.188 32.500 0.002 0.000 0.754 5 K HN 0.347 nan 8.250 nan 0.000 0.466 6 V N 4.542 124.459 119.914 0.004 0.000 2.266 6 V HA 0.006 4.126 4.120 -0.000 0.000 0.240 6 V C -0.244 175.855 176.094 0.008 0.000 1.225 6 V CA 0.186 62.490 62.300 0.006 0.000 1.237 6 V CB -1.003 30.824 31.823 0.007 0.000 1.343 6 V HN 0.184 nan 8.190 nan 0.000 0.496 7 K N 5.018 125.423 120.400 0.008 0.000 2.533 7 K HA 0.648 4.968 4.320 -0.000 0.000 0.272 7 K C -2.214 174.393 176.600 0.011 0.000 0.985 7 K CA -1.160 55.133 56.287 0.010 0.000 0.876 7 K CB 2.437 34.941 32.500 0.008 0.000 1.452 7 K HN 0.332 nan 8.250 nan 0.000 0.439 8 L N 1.713 122.944 121.223 0.014 0.000 2.639 8 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 8 L C -1.604 175.274 176.870 0.014 0.000 0.948 8 L CA -0.323 54.524 54.840 0.011 0.000 0.912 8 L CB 1.804 43.870 42.059 0.011 0.000 1.294 8 L HN 0.839 nan 8.230 nan 0.000 0.412 9 N N 3.043 121.747 118.700 0.007 0.000 2.968 9 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 9 N C 0.418 175.921 175.510 -0.011 0.000 1.174 9 N CA 0.055 53.107 53.050 0.005 0.000 1.096 9 N CB 0.382 38.871 38.487 0.004 0.000 1.403 9 N HN 0.545 nan 8.380 nan 0.000 0.522 10 D N 0.435 120.832 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 10 D C 1.176 177.438 176.300 -0.063 0.000 0.990 10 D CA 1.402 55.388 54.000 -0.023 0.000 0.839 10 D CB 0.179 40.974 40.800 -0.008 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.162 115.674 114.554 -0.071 0.000 2.708 11 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 11 T C 2.143 176.650 174.700 -0.322 0.000 1.037 11 T CA 0.632 62.625 62.100 -0.179 0.000 1.146 11 T CB -0.395 68.407 68.868 -0.110 0.000 0.865 11 T HN 0.104 nan 8.240 nan 0.000 0.435 12 L N 1.177 122.284 121.223 -0.194 0.000 2.056 12 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 12 L C 2.214 179.019 176.870 -0.107 0.000 1.078 12 L CA 1.373 56.123 54.840 -0.151 0.000 0.749 12 L CB -0.390 41.647 42.059 -0.037 0.000 0.901 12 L HN 0.099 nan 8.230 nan 0.000 0.433 13 N N 0.101 118.755 118.700 -0.076 0.000 2.188 13 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 13 N C 1.731 177.207 175.510 -0.056 0.000 1.018 13 N CA 1.263 54.284 53.050 -0.048 0.000 0.858 13 N CB -0.161 38.307 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.583 120.932 120.400 -0.085 0.000 2.057 14 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 14 K C 1.552 178.109 176.600 -0.071 0.000 1.049 14 K CA 1.424 57.665 56.287 -0.077 0.000 0.931 14 K CB -0.153 32.291 32.500 -0.092 0.000 0.714 14 K HN 0.208 nan 8.250 nan 0.000 0.440 15 D N 0.615 120.941 120.400 -0.123 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.110 178.420 176.300 0.017 0.000 0.987 15 D CA 1.099 55.073 54.000 -0.043 0.000 0.829 15 D CB 0.062 40.802 40.800 -0.099 0.000 0.961 15 D HN 0.071 nan 8.370 nan 0.000 0.460 16 Q N 0.032 119.830 119.800 -0.003 0.000 2.096 16 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 16 Q C 2.319 178.322 176.000 0.006 0.000 0.982 16 Q CA 1.202 57.012 55.803 0.012 0.000 0.850 16 Q CB -0.426 28.313 28.738 0.002 0.000 0.901 16 Q HN 0.479 nan 8.270 nan 0.000 0.422 17 L N 0.523 121.743 121.223 -0.005 0.000 2.046 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 L C 2.289 179.160 176.870 0.000 0.000 1.077 17 L CA 1.521 56.359 54.840 -0.005 0.000 0.747 17 L CB -0.368 41.687 42.059 -0.008 0.000 0.896 17 L HN 0.242 nan 8.230 nan 0.000 0.432 18 L N -1.517 119.710 121.223 0.006 0.000 2.179 18 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 18 L C 2.354 179.235 176.870 0.019 0.000 1.096 18 L CA 0.961 55.808 54.840 0.012 0.000 0.779 18 L CB -0.618 41.450 42.059 0.015 0.000 0.922 18 L HN 0.192 nan 8.230 nan 0.000 0.443 19 S N -0.256 115.464 115.700 0.033 0.000 2.428 19 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 19 S C 1.529 176.137 174.600 0.013 0.000 1.014 19 S CA 1.162 59.385 58.200 0.039 0.000 0.957 19 S CB -0.088 63.150 63.200 0.063 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.895 116.594 115.700 -0.001 0.000 2.481 20 S HA 0.350 4.820 4.470 -0.000 0.000 0.243 20 S C 0.025 174.593 174.600 -0.054 0.000 1.152 20 S CA -0.620 57.565 58.200 -0.024 0.000 1.168 20 S CB 0.260 63.448 63.200 -0.020 0.000 0.835 20 S HN 0.111 nan 8.310 nan 0.000 0.474 21 S N 1.033 116.701 115.700 -0.053 0.000 2.505 21 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 21 S C 0.864 175.357 174.600 -0.178 0.000 1.274 21 S CA -0.557 57.593 58.200 -0.082 0.000 1.053 21 S CB 0.534 63.718 63.200 -0.028 0.000 0.919 21 S HN 0.592 nan 8.310 nan 0.000 0.490 22 K N 3.534 123.702 120.400 -0.386 0.000 2.365 22 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 22 K C -0.531 175.652 176.600 -0.696 0.000 1.042 22 K CA 0.853 56.754 56.287 -0.644 0.000 0.987 22 K CB 0.031 31.936 32.500 -0.991 0.000 0.779 22 K HN 0.581 nan 8.250 nan 0.000 0.484 23 Y N -0.226 120.072 120.300 -0.002 0.000 2.598 23 Y HA 0.488 5.038 4.550 -0.000 0.000 0.340 23 Y C 0.194 176.089 175.900 -0.007 0.000 1.038 23 Y CA -1.649 56.449 58.100 -0.004 0.000 1.100 23 Y CB 1.641 40.098 38.460 -0.005 0.000 1.281 23 Y HN -0.168 nan 8.280 nan 0.000 0.488 24 T N -0.463 114.185 114.554 0.156 0.000 2.909 24 T HA 0.762 5.112 4.350 -0.000 0.000 0.299 24 T C -0.893 173.839 174.700 0.054 0.000 1.073 24 T CA -0.804 61.339 62.100 0.072 0.000 0.999 24 T CB 1.344 70.236 68.868 0.041 0.000 1.098 24 T HN 0.641 nan 8.240 nan 0.000 0.477 25 I N -0.397 120.184 120.570 0.020 0.000 2.498 25 I HA 0.727 4.897 4.170 -0.000 0.000 0.301 25 I C -0.521 175.589 176.117 -0.011 0.000 0.984 25 I CA -0.867 60.433 61.300 0.000 0.000 1.204 25 I CB 1.578 39.567 38.000 -0.018 0.000 1.362 25 I HN 0.674 nan 8.210 nan 0.000 0.471 26 Q N 4.546 124.354 119.800 0.013 0.000 2.292 26 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 26 Q C -1.253 174.770 176.000 0.038 0.000 1.024 26 Q CA -0.728 55.115 55.803 0.066 0.000 0.768 26 Q CB 2.405 31.297 28.738 0.257 0.000 1.250 26 Q HN 0.625 nan 8.270 nan 0.000 0.447 27 R N 0.853 121.342 120.500 -0.019 0.000 2.428 27 R HA 0.462 4.802 4.340 -0.000 0.000 0.294 27 R C -0.486 175.897 176.300 0.137 0.000 1.000 27 R CA -0.489 55.615 56.100 0.007 0.000 0.960 27 R CB 1.384 31.631 30.300 -0.088 0.000 1.076 27 R HN 0.406 nan 8.270 nan 0.000 0.475 28 S N 1.286 117.040 115.700 0.090 0.000 2.439 28 S HA 0.023 4.493 4.470 -0.000 0.000 0.282 28 S C 1.214 175.875 174.600 0.102 0.000 1.170 28 S CA -0.566 57.684 58.200 0.083 0.000 1.054 28 S CB 1.265 64.469 63.200 0.007 0.000 0.956 28 S HN 0.708 nan 8.310 nan 0.000 0.490 29 T N 1.133 115.720 114.554 0.055 0.000 2.951 29 T HA 0.319 4.669 4.350 -0.000 0.000 0.268 29 T C 1.212 175.869 174.700 -0.072 0.000 1.073 29 T CA 0.620 62.643 62.100 -0.129 0.000 1.134 29 T CB -0.223 68.377 68.868 -0.447 0.000 0.884 29 T HN 0.904 nan 8.240 nan 0.000 0.479 30 G N 0.656 109.443 108.800 -0.022 0.000 2.249 30 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.089 30 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.089 30 G C -0.486 174.413 174.900 -0.001 0.000 1.206 30 G CA 0.257 45.358 45.100 0.002 0.000 1.190 30 G HN 0.157 nan 8.290 nan 0.000 0.454 31 D N 0.083 120.485 120.400 0.003 0.000 2.468 31 D HA 0.482 5.122 4.640 -0.000 0.000 0.243 31 D C 0.792 177.091 176.300 -0.002 0.000 0.994 31 D CA 1.568 55.570 54.000 0.003 0.000 0.932 31 D CB 0.604 41.409 40.800 0.009 0.000 1.078 31 D HN 0.356 nan 8.370 nan 0.000 0.473 32 S N -0.880 114.816 115.700 -0.006 0.000 2.533 32 S HA 0.563 5.033 4.470 -0.000 0.000 0.271 32 S C -1.261 173.333 174.600 -0.011 0.000 1.143 32 S CA -0.618 57.577 58.200 -0.008 0.000 0.891 32 S CB 1.404 64.603 63.200 -0.001 0.000 1.105 32 S HN -0.012 nan 8.310 nan 0.000 0.468 33 I N 2.344 122.909 120.570 -0.008 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.077 175.065 176.117 0.041 0.000 1.010 33 I CA -0.761 60.555 61.300 0.027 0.000 1.098 33 I CB 1.909 39.915 38.000 0.010 0.000 1.266 33 I HN 0.566 nan 8.210 nan 0.000 0.434 34 D N 3.955 124.392 120.400 0.061 0.000 2.371 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 34 D C 0.018 176.330 176.300 0.021 0.000 1.193 34 D CA 0.147 54.162 54.000 0.025 0.000 0.881 34 D CB 0.697 41.505 40.800 0.013 0.000 1.143 34 D HN 0.495 nan 8.370 nan 0.000 0.473 35 T N 0.206 114.754 114.554 -0.011 0.000 3.253 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.391 35 T C -2.652 172.004 174.700 -0.074 0.000 1.527 35 T CA -2.237 59.843 62.100 -0.034 0.000 1.268 35 T CB 0.768 69.618 68.868 -0.030 0.000 1.126 35 T HN 0.064 nan 8.240 nan 0.000 0.620 36 P HA 0.326 nan 4.420 nan 0.000 0.279 36 P C -0.312 176.881 177.300 -0.179 0.000 1.239 36 P CA -0.360 62.674 63.100 -0.110 0.000 0.789 36 P CB 0.920 32.564 31.700 -0.092 0.000 0.933 37 N N 0.887 119.478 118.700 -0.180 0.000 2.491 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 37 N C 1.047 176.420 175.510 -0.230 0.000 1.236 37 N CA -0.516 52.354 53.050 -0.301 0.000 0.982 37 N CB 0.082 38.452 38.487 -0.194 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.580 119.698 120.300 -0.036 0.000 2.241 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 38 Y C 1.946 177.837 175.900 -0.015 0.000 1.166 38 Y CA 1.369 59.447 58.100 -0.035 0.000 1.203 38 Y CB -0.614 37.828 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.426 120.051 120.400 0.128 0.000 2.178 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 39 D C 1.829 178.167 176.300 0.063 0.000 0.980 39 D CA 1.248 55.297 54.000 0.082 0.000 0.842 39 D CB -0.801 40.031 40.800 0.054 0.000 0.948 39 D HN 0.304 nan 8.370 nan 0.000 0.472 40 V N 0.207 120.143 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.560 178.711 176.094 0.095 0.000 1.203 40 V CA 0.475 62.798 62.300 0.038 0.000 1.133 40 V CB -0.192 31.615 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.535 120.384 119.800 0.081 0.000 2.077 41 Q HA -0.318 4.022 4.340 -0.000 0.000 0.206 41 Q C 2.228 178.358 176.000 0.217 0.000 0.989 41 Q CA 2.182 58.047 55.803 0.103 0.000 0.853 41 Q CB -0.017 28.747 28.738 0.044 0.000 0.907 41 Q HN 0.536 nan 8.270 nan 0.000 0.418 42 K N -0.744 119.761 120.400 0.175 0.000 2.097 42 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 42 K C 2.258 178.949 176.600 0.152 0.000 1.049 42 K CA 1.331 57.713 56.287 0.159 0.000 0.933 42 K CB -0.223 32.346 32.500 0.114 0.000 0.717 42 K HN 0.341 nan 8.250 nan 0.000 0.442 43 H N 0.572 119.689 119.070 0.079 0.000 2.389 43 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 43 H C 1.840 177.203 175.328 0.058 0.000 1.081 43 H CA 1.597 57.681 56.048 0.060 0.000 1.345 43 H CB 0.117 29.905 29.762 0.043 0.000 1.393 43 H HN 0.156 nan 8.280 nan 0.000 0.520 44 I N 0.578 121.298 120.570 0.249 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.443 178.591 176.117 0.051 0.000 1.117 44 I CA 1.293 62.706 61.300 0.189 0.000 1.404 44 I CB -0.375 37.774 38.000 0.248 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.377 120.107 118.700 0.050 0.000 2.166 45 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 45 N C 1.866 177.305 175.510 -0.118 0.000 1.019 45 N CA 1.444 54.387 53.050 -0.179 0.000 0.856 45 N CB -0.062 38.400 38.487 -0.042 0.000 0.993 45 N HN 0.165 nan 8.380 nan 0.000 0.426 46 K N -0.275 120.094 120.400 -0.052 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.872 178.439 176.600 -0.055 0.000 1.050 46 K CA 0.896 57.172 56.287 -0.020 0.000 0.935 46 K CB -0.210 32.251 32.500 -0.064 0.000 0.715 46 K HN 0.216 nan 8.250 nan 0.000 0.439 47 L N 0.996 122.157 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.097 178.925 176.870 -0.070 0.000 1.085 47 L CA 1.563 56.353 54.840 -0.084 0.000 0.755 47 L CB -0.511 41.527 42.059 -0.035 0.000 0.904 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 C N -0.250 118.991 119.300 -0.099 0.000 2.446 48 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 48 C C 2.777 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.702 59.646 59.018 -0.124 0.000 1.727 48 C CB -1.823 25.771 27.740 -0.243 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.098 108.633 108.800 -0.116 0.000 2.422 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G C 1.611 176.531 174.900 0.032 0.000 1.146 49 G CA 0.636 45.693 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.277 119.323 119.600 -0.001 0.000 2.159 50 M HA 0.073 4.553 4.480 -0.000 0.000 0.263 50 M C 2.469 178.764 176.300 -0.009 0.000 1.063 50 M CA 1.048 56.324 55.300 -0.041 0.000 1.110 50 M CB -0.245 32.288 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.458 120.756 121.223 -0.014 0.000 2.156 51 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 51 L C 2.156 179.071 176.870 0.074 0.000 1.095 51 L CA 0.812 55.650 54.840 -0.004 0.000 0.770 51 L CB -0.356 41.719 42.059 0.026 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.269 120.985 121.223 0.052 0.000 2.156 52 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 52 L C 2.359 179.379 176.870 0.249 0.000 1.095 52 L CA 0.998 55.876 54.840 0.064 0.000 0.770 52 L CB -0.272 41.593 42.059 -0.324 0.000 0.914 52 L HN 0.338 nan 8.230 nan 0.000 0.439 53 I N -4.041 116.681 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.653 176.886 176.117 0.193 0.000 1.204 53 I CA 0.249 61.735 61.300 0.310 0.000 1.485 53 I CB -0.531 37.682 38.000 0.356 0.000 1.103 53 I HN -0.110 nan 8.210 nan 0.000 0.446 54 T N 3.584 118.214 114.554 0.126 0.000 2.784 54 T HA 0.033 4.383 4.350 -0.000 0.000 0.291 54 T C 0.144 174.890 174.700 0.077 0.000 0.942 54 T CA -0.010 62.133 62.100 0.072 0.000 1.161 54 T CB 0.110 68.984 68.868 0.010 0.000 0.885 54 T HN 0.350 nan 8.240 nan 0.000 0.534 55 E N 3.446 123.689 120.200 0.073 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.259 176.370 176.600 0.047 0.000 1.028 55 E CA -0.330 56.111 56.400 0.068 0.000 0.890 55 E CB 0.254 29.988 29.700 0.056 0.000 1.004 55 E HN 0.604 nan 8.360 nan 0.000 0.431 56 D N 1.896 122.330 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.609 175.692 176.300 0.001 0.000 1.140 56 D CA 0.860 54.886 54.000 0.042 0.000 0.707 56 D CB -1.172 39.648 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.976 123.773 122.820 -0.040 0.000 2.386 57 A HA 0.307 4.627 4.320 -0.000 0.000 0.248 57 A C 0.747 178.172 177.584 -0.266 0.000 1.082 57 A CA -0.232 51.686 52.037 -0.198 0.000 0.789 57 A CB 0.512 19.290 19.000 -0.370 0.000 1.025 57 A HN 0.261 nan 8.150 nan 0.000 0.490 58 N N 0.580 119.144 118.700 -0.227 0.000 2.482 58 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 58 N C -0.122 175.272 175.510 -0.195 0.000 1.100 58 N CA -0.086 52.883 53.050 -0.136 0.000 0.946 58 N CB -0.004 38.471 38.487 -0.019 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.326 121.379 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.083 176.308 175.328 -0.170 0.000 1.084 59 H CA 0.070 56.079 56.048 -0.065 0.000 1.165 59 H CB 0.415 30.146 29.762 -0.051 0.000 1.388 59 H HN 0.607 nan 8.280 nan 0.000 0.553 60 K N 0.430 120.700 120.400 -0.218 0.000 2.155 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 60 K C 0.392 176.572 176.600 -0.701 0.000 1.052 60 K CA 1.027 56.978 56.287 -0.559 0.000 0.948 60 K CB 0.223 32.169 32.500 -0.924 0.000 0.728 60 K HN 0.143 nan 8.250 nan 0.000 0.448 61 F N -0.758 119.141 119.950 -0.086 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.826 177.525 175.800 -0.169 0.000 1.093 61 F CA -0.096 57.835 58.000 -0.115 0.000 1.244 61 F CB 0.227 39.172 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.174 114.356 114.554 -0.041 0.000 2.833 62 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 62 T C 2.455 176.817 174.700 -0.563 0.000 1.054 62 T CA 1.544 63.555 62.100 -0.147 0.000 1.135 62 T CB -0.737 68.157 68.868 0.043 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 G N 1.611 109.925 108.800 -0.809 0.000 2.418 63 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 63 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 63 G C 1.462 175.919 174.900 -0.738 0.000 1.158 63 G CA 0.312 44.591 45.100 -1.368 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.387 121.390 121.223 -0.368 0.000 2.072 64 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 64 L C 2.752 179.514 176.870 -0.181 0.000 1.079 64 L CA 1.310 56.025 54.840 -0.208 0.000 0.752 64 L CB -0.551 41.479 42.059 -0.047 0.000 0.906 64 L HN 0.228 nan 8.230 nan 0.000 0.436 65 I N 0.141 120.634 120.570 -0.129 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.628 178.723 176.117 -0.037 0.000 1.100 65 I CA 1.233 62.493 61.300 -0.065 0.000 1.374 65 I CB -0.722 37.261 38.000 -0.030 0.000 1.057 65 I HN 0.324 nan 8.210 nan 0.000 0.413 66 G N 0.565 109.340 108.800 -0.042 0.000 2.440 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G C 1.647 176.621 174.900 0.123 0.000 1.154 66 G CA 0.520 45.734 45.100 0.190 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.202 119.780 119.600 -0.037 0.000 2.159 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 67 M C 2.632 178.768 176.300 -0.273 0.000 1.063 67 M CA 0.854 56.011 55.300 -0.238 0.000 1.110 67 M CB -1.027 31.163 32.600 -0.684 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.919 119.187 121.223 -0.195 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.499 179.315 176.870 -0.090 0.000 1.083 68 L CA 1.182 55.944 54.840 -0.131 0.000 0.752 68 L CB -0.883 41.134 42.059 -0.070 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.649 120.849 120.300 -0.167 0.000 2.200 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 69 Y C 2.479 178.190 175.900 -0.315 0.000 1.137 69 Y CA 1.121 59.116 58.100 -0.175 0.000 1.163 69 Y CB -0.251 38.131 38.460 -0.129 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.002 122.529 122.820 -0.489 0.000 1.933 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 70 A C 2.291 179.503 177.584 -0.621 0.000 1.175 70 A CA 1.915 53.317 52.037 -1.058 0.000 0.628 70 A CB -0.712 17.681 19.000 -1.013 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.222 119.611 119.600 -0.353 0.000 2.200 71 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 71 M C 2.420 178.577 176.300 -0.239 0.000 1.066 71 M CA 1.629 56.799 55.300 -0.216 0.000 1.127 71 M CB -0.287 32.221 32.600 -0.154 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.107 115.640 115.700 -0.277 0.000 2.453 72 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 72 S C 1.880 176.323 174.600 -0.262 0.000 1.005 72 S CA 0.567 58.607 58.200 -0.266 0.000 0.949 72 S CB -0.347 62.736 63.200 -0.194 0.000 0.774 72 S HN 0.445 nan 8.310 nan 0.000 0.510 73 R N 0.507 120.819 120.500 -0.312 0.000 2.093 73 R HA 0.247 4.587 4.340 -0.000 0.000 0.224 73 R C 2.236 178.583 176.300 0.078 0.000 1.101 73 R CA 1.080 57.104 56.100 -0.126 0.000 0.979 73 R CB -0.487 29.713 30.300 -0.167 0.000 0.877 73 R HN 0.414 nan 8.270 nan 0.000 0.441 74 L N -0.149 121.073 121.223 -0.002 0.000 2.109 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 74 L C 0.845 177.652 176.870 -0.105 0.000 1.086 74 L CA 0.756 55.622 54.840 0.043 0.000 0.760 74 L CB -0.429 41.651 42.059 0.034 0.000 0.910 74 L HN 0.372 nan 8.230 nan 0.000 0.437 75 G N -0.313 108.226 108.800 -0.436 0.000 2.999 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G C 0.419 175.059 174.900 -0.435 0.000 1.057 75 G CA 0.070 44.614 45.100 -0.928 0.000 0.784 75 G HN 0.230 nan 8.290 nan 0.000 0.575 76 R N 0.924 121.215 120.500 -0.349 0.000 2.301 76 R HA -0.296 4.044 4.340 -0.000 0.000 0.250 76 R C 2.255 178.491 176.300 -0.106 0.000 1.102 76 R CA 2.971 58.967 56.100 -0.174 0.000 0.933 76 R CB -0.458 29.760 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.526 119.621 120.200 -0.089 0.000 2.049 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 77 E C 1.883 178.471 176.600 -0.019 0.000 1.007 77 E CA 1.679 58.060 56.400 -0.032 0.000 0.809 77 E CB -0.180 29.522 29.700 0.004 0.000 0.749 77 E HN 0.428 nan 8.360 nan 0.000 0.450 78 D N -0.624 119.767 120.400 -0.016 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.086 178.386 176.300 -0.000 0.000 0.982 78 D CA 1.517 55.520 54.000 0.005 0.000 0.828 78 D CB -0.344 40.477 40.800 0.035 0.000 0.967 78 D HN 0.173 nan 8.370 nan 0.000 0.464 79 T N 0.037 114.580 114.554 -0.019 0.000 2.720 79 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 79 T C 2.278 176.989 174.700 0.018 0.000 1.037 79 T CA 0.969 63.072 62.100 0.005 0.000 1.144 79 T CB -0.330 68.532 68.868 -0.010 0.000 0.864 79 T HN 0.089 nan 8.240 nan 0.000 0.444 80 I N 0.602 121.171 120.570 -0.002 0.000 2.226 80 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 80 I C 2.783 178.901 176.117 0.002 0.000 1.100 80 I CA 1.589 62.889 61.300 0.000 0.000 1.374 80 I CB -0.372 37.620 38.000 -0.014 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 K N 1.576 121.974 120.400 -0.003 0.000 2.063 81 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 81 K C 2.238 178.831 176.600 -0.013 0.000 1.048 81 K CA 1.872 58.154 56.287 -0.008 0.000 0.928 81 K CB -0.233 32.263 32.500 -0.006 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.906 119.657 120.570 -0.012 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.601 177.727 176.117 0.016 0.000 1.136 82 I CA 1.004 62.276 61.300 -0.047 0.000 1.425 82 I CB -0.121 37.848 38.000 -0.051 0.000 1.079 82 I HN 0.101 nan 8.210 nan 0.000 0.425 83 L N 1.414 122.677 121.223 0.067 0.000 2.072 83 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 83 L C 2.845 179.810 176.870 0.157 0.000 1.079 83 L CA 1.662 56.582 54.840 0.134 0.000 0.752 83 L CB -1.322 40.784 42.059 0.078 0.000 0.906 83 L HN 0.343 nan 8.230 nan 0.000 0.436 84 R N -0.468 120.067 120.500 0.059 0.000 2.090 84 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 84 R C 1.701 178.004 176.300 0.005 0.000 1.110 84 R CA 1.169 57.277 56.100 0.014 0.000 0.973 84 R CB -0.173 30.109 30.300 -0.031 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.753 121.153 120.400 -0.001 0.000 2.219 85 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 85 D C 1.651 177.946 176.300 -0.009 0.000 0.970 85 D CA 1.124 55.113 54.000 -0.019 0.000 0.851 85 D CB -0.065 40.707 40.800 -0.047 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.160 122.684 122.820 0.039 0.000 2.014 86 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 86 A C 1.675 179.215 177.584 -0.073 0.000 1.163 86 A CA 1.442 53.532 52.037 0.087 0.000 0.652 86 A CB -0.125 19.067 19.000 0.320 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.498 106.235 108.800 -0.111 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.469 174.194 174.900 -0.395 0.000 1.039 87 G CA -0.187 44.765 45.100 -0.247 0.000 0.719 87 G HN 0.378 nan 8.290 nan 0.000 0.491 88 Y N 0.106 120.416 120.300 0.016 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.609 176.507 175.900 -0.003 0.000 0.984 88 Y CA -1.023 57.087 58.100 0.017 0.000 1.058 88 Y CB 1.394 39.837 38.460 -0.029 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.096 122.233 119.070 0.111 0.000 2.782 89 H HA 0.400 4.956 4.556 -0.000 0.000 0.285 89 H C -0.782 174.561 175.328 0.026 0.000 1.093 89 H CA -0.212 55.864 56.048 0.047 0.000 1.410 89 H CB 0.906 30.683 29.762 0.025 0.000 1.439 89 H HN 0.530 nan 8.280 nan 0.000 0.469 90 V N 2.446 122.381 119.914 0.036 0.000 2.417 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 90 V C -0.015 176.085 176.094 0.009 0.000 1.024 90 V CA -1.142 61.164 62.300 0.009 0.000 0.861 90 V CB 1.771 33.585 31.823 -0.014 0.000 0.985 90 V HN 0.496 nan 8.190 nan 0.000 0.436 91 K N 4.605 125.010 120.400 0.008 0.000 2.244 91 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 91 K C 0.187 176.786 176.600 -0.003 0.000 1.103 91 K CA 0.109 56.401 56.287 0.008 0.000 0.966 91 K CB 0.478 32.985 32.500 0.012 0.000 1.429 91 K HN 1.122 nan 8.250 nan 0.000 0.434 92 A N 4.020 126.837 122.820 -0.005 0.000 2.450 92 A HA 0.200 4.520 4.320 -0.000 0.000 0.255 92 A C -0.338 177.241 177.584 -0.009 0.000 1.096 92 A CA -0.364 51.669 52.037 -0.007 0.000 0.778 92 A CB -0.031 18.962 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.867 120.562 118.700 -0.008 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.075 175.572 175.510 -0.021 0.000 0.985 93 N CA 0.231 53.274 53.050 -0.013 0.000 0.921 93 N CB 1.324 39.806 38.487 -0.009 0.000 1.149 93 N HN 0.674 nan 8.380 nan 0.000 0.492 94 G N 2.108 110.893 108.800 -0.025 0.000 2.358 94 G HA2 0.328 4.288 3.960 -0.000 0.000 0.273 94 G HA3 0.328 4.288 3.960 -0.000 0.000 0.273 94 G C -0.366 174.510 174.900 -0.039 0.000 1.215 94 G CA -0.369 44.711 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.358 124.242 119.914 -0.049 0.000 2.385 95 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 95 V C -0.493 175.561 176.094 -0.067 0.000 1.043 95 V CA -0.580 61.683 62.300 -0.061 0.000 0.906 95 V CB 0.999 32.782 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.083 123.439 120.400 -0.073 0.000 2.527 96 D HA 0.502 5.142 4.640 -0.000 0.000 0.233 96 D C -0.693 175.542 176.300 -0.107 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.664 43.437 40.800 -0.046 0.000 1.457 96 D HN 0.246 nan 8.370 nan 0.000 0.475 97 V N 1.189 121.038 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.459 176.518 176.094 -0.058 0.000 1.043 97 V CA -0.193 62.024 62.300 -0.138 0.000 0.925 97 V CB 0.956 32.699 31.823 -0.133 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.444 114.974 114.554 -0.040 0.000 2.900 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 98 T C -0.358 174.375 174.700 0.056 0.000 1.044 98 T CA -0.726 61.380 62.100 0.009 0.000 0.995 98 T CB 1.720 70.594 68.868 0.011 0.000 1.072 98 T HN 0.484 nan 8.240 nan 0.000 0.473 99 T N 2.349 116.945 114.554 0.069 0.000 2.743 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.293 99 T C -0.581 174.202 174.700 0.139 0.000 0.945 99 T CA -0.315 61.844 62.100 0.098 0.000 1.030 99 T CB 0.047 68.948 68.868 0.055 0.000 0.912 99 T HN 0.821 nan 8.240 nan 0.000 0.483 100 H N 2.594 121.720 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.234 175.182 175.328 0.146 0.000 1.066 100 H CA -0.826 55.281 56.048 0.097 0.000 1.209 100 H CB 0.627 30.437 29.762 0.080 0.000 1.445 100 H HN 0.424 nan 8.280 nan 0.000 0.488 101 R N 4.391 124.642 120.500 -0.416 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.845 175.210 176.300 -0.408 0.000 0.989 101 R CA -0.587 55.350 56.100 -0.271 0.000 0.842 101 R CB 1.318 31.529 30.300 -0.150 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.224 121.950 119.800 -0.124 0.000 2.289 102 Q HA 0.156 4.496 4.340 -0.000 0.000 0.270 102 Q C -1.573 174.473 176.000 0.077 0.000 1.038 102 Q CA -0.907 54.887 55.803 -0.015 0.000 0.812 102 Q CB 2.032 30.842 28.738 0.119 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.849 124.274 120.400 0.042 0.000 2.422 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 103 D C -0.595 175.741 176.300 0.060 0.000 1.190 103 D CA -0.171 53.855 54.000 0.044 0.000 0.905 103 D CB 0.323 41.133 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.692 123.316 120.570 0.089 0.000 2.315 104 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 104 I C 0.237 176.388 176.117 0.057 0.000 1.006 104 I CA -0.503 60.847 61.300 0.084 0.000 1.265 104 I CB 0.566 38.648 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.501 124.224 118.700 0.039 0.000 2.740 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.958 176.481 175.510 0.021 0.000 1.062 105 N CA 1.017 54.083 53.050 0.027 0.000 0.704 105 N CB -1.119 37.385 38.487 0.028 0.000 0.968 105 N HN 1.148 nan 8.380 nan 0.000 0.547 106 G N -0.685 108.127 108.800 0.020 0.000 2.640 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G C 0.042 174.948 174.900 0.011 0.000 1.222 106 G CA 0.704 45.812 45.100 0.013 0.000 0.729 106 G HN 0.479 nan 8.290 nan 0.000 0.516 107 K N 2.058 122.466 120.400 0.012 0.000 2.383 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 107 K C 0.269 176.874 176.600 0.008 0.000 1.051 107 K CA -0.141 56.149 56.287 0.005 0.000 0.974 107 K CB 1.091 33.591 32.500 0.001 0.000 0.968 107 K HN 0.464 nan 8.250 nan 0.000 0.475 108 E N 4.401 124.599 120.200 -0.005 0.000 2.299 108 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 108 E C -0.589 175.993 176.600 -0.029 0.000 1.043 108 E CA 0.149 56.544 56.400 -0.009 0.000 0.895 108 E CB 0.542 30.230 29.700 -0.021 0.000 1.011 108 E HN 0.355 nan 8.360 nan 0.000 0.432 109 M N 3.570 123.161 119.600 -0.016 0.000 2.535 109 M HA 0.386 4.866 4.480 -0.000 0.000 0.314 109 M C -0.443 175.764 176.300 -0.154 0.000 1.153 109 M CA -0.840 54.390 55.300 -0.116 0.000 0.924 109 M CB 2.242 34.762 32.600 -0.133 0.000 1.710 109 M HN 0.179 nan 8.290 nan 0.000 0.451 110 K N 1.590 121.800 120.400 -0.318 0.000 2.159 110 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 110 K C -1.638 174.689 176.600 -0.456 0.000 0.975 110 K CA -0.249 55.902 56.287 -0.227 0.000 0.865 110 K CB 1.537 33.950 32.500 -0.144 0.000 1.087 110 K HN 0.399 nan 8.250 nan 0.000 0.446 111 F N 0.868 120.840 119.950 0.037 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.123 175.973 175.800 0.083 0.000 1.109 111 F CA -0.950 57.085 58.000 0.059 0.000 0.919 111 F CB 1.916 40.966 39.000 0.084 0.000 1.211 111 F HN 0.243 nan 8.300 nan 0.000 0.446 112 E N 3.412 123.782 120.200 0.282 0.000 2.044 112 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 112 E C -0.607 176.192 176.600 0.333 0.000 1.031 112 E CA -0.225 56.334 56.400 0.265 0.000 0.824 112 E CB 1.530 31.396 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.790 120.798 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.052 175.963 176.094 -0.131 0.000 1.094 113 V CA -1.109 61.218 62.300 0.045 0.000 1.000 113 V CB 1.669 33.489 31.823 -0.004 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.792 122.921 121.223 -0.157 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.677 177.477 176.870 -0.116 0.000 1.036 114 L CA -0.488 54.238 54.840 -0.190 0.000 0.807 114 L CB 2.122 44.071 42.059 -0.184 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.255 115.750 114.554 -0.099 0.000 3.455 115 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 115 T C -0.285 174.377 174.700 -0.063 0.000 1.157 115 T CA -0.388 61.669 62.100 -0.072 0.000 1.090 115 T CB -0.858 67.977 68.868 -0.055 0.000 1.112 115 T HN 0.264 nan 8.240 nan 0.000 0.779 116 L N 1.980 123.163 121.223 -0.067 0.000 2.334 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 116 L C 1.380 178.223 176.870 -0.045 0.000 1.014 116 L CA -1.130 53.679 54.840 -0.053 0.000 0.815 116 L CB 1.530 43.555 42.059 -0.058 0.000 1.268 116 L HN 0.528 nan 8.230 nan 0.000 0.428 117 A N 1.052 123.857 122.820 -0.026 0.000 1.903 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 117 A C 2.183 179.763 177.584 -0.007 0.000 1.185 117 A CA 1.281 53.308 52.037 -0.016 0.000 0.628 117 A CB -0.446 18.552 19.000 -0.004 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.258 114.444 115.700 0.004 0.000 2.402 118 S HA 0.107 4.577 4.470 -0.000 0.000 0.229 118 S C 0.384 174.989 174.600 0.009 0.000 1.021 118 S CA 0.602 58.815 58.200 0.023 0.000 0.974 118 S CB -0.285 62.937 63.200 0.037 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.737 123.936 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.435 176.350 176.870 -0.140 0.000 0.996 119 L CA -0.061 54.713 54.840 -0.110 0.000 0.825 119 L CB 1.737 43.719 42.059 -0.129 0.000 1.243 119 L HN 0.090 nan 8.230 nan 0.000 0.412 120 T N 0.402 114.849 114.554 -0.179 0.000 2.918 120 T HA 0.131 4.481 4.350 -0.000 0.000 0.302 120 T C 1.481 176.048 174.700 -0.221 0.000 1.045 120 T CA 0.170 62.164 62.100 -0.176 0.000 1.114 120 T CB 0.693 69.463 68.868 -0.164 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.388 114.033 114.554 -0.222 0.000 2.915 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 121 T C 1.487 175.984 174.700 -0.338 0.000 1.071 121 T CA 0.580 62.509 62.100 -0.285 0.000 1.132 121 T CB -0.140 68.517 68.868 -0.352 0.000 0.878 121 T HN 0.600 nan 8.240 nan 0.000 0.479 122 E N 1.762 121.788 120.200 -0.290 0.000 2.152 122 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 122 E C 2.283 178.727 176.600 -0.261 0.000 0.983 122 E CA 0.993 57.241 56.400 -0.254 0.000 0.818 122 E CB -0.494 29.102 29.700 -0.173 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.119 119.275 120.570 -0.294 0.000 2.716 123 I HA -0.074 4.096 4.170 -0.000 0.000 0.259 123 I C 2.140 178.033 176.117 -0.374 0.000 1.172 123 I CA 0.952 62.028 61.300 -0.374 0.000 1.478 123 I CB -0.126 37.519 38.000 -0.591 0.000 1.104 123 I HN -0.157 nan 8.210 nan 0.000 0.439 124 Q N 1.200 120.806 119.800 -0.324 0.000 2.079 124 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 124 Q C 2.385 178.235 176.000 -0.249 0.000 0.974 124 Q CA 2.285 57.939 55.803 -0.248 0.000 0.840 124 Q CB -0.379 28.251 28.738 -0.181 0.000 0.898 124 Q HN 0.836 nan 8.270 nan 0.000 0.430 125 I N -1.316 119.038 120.570 -0.361 0.000 2.315 125 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 125 I C 1.658 177.512 176.117 -0.438 0.000 1.117 125 I CA 1.340 62.273 61.300 -0.612 0.000 1.404 125 I CB -0.372 37.029 38.000 -0.998 0.000 1.071 125 I HN 0.007 nan 8.210 nan 0.000 0.419 126 N N 1.477 119.999 118.700 -0.297 0.000 2.309 126 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 126 N C 1.941 177.375 175.510 -0.126 0.000 1.018 126 N CA 1.545 54.485 53.050 -0.182 0.000 0.876 126 N CB -0.159 38.239 38.487 -0.149 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.039 121.524 120.570 -0.143 0.000 2.252 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 127 I C 2.440 178.512 176.117 -0.074 0.000 1.102 127 I CA 0.982 62.221 61.300 -0.101 0.000 1.385 127 I CB -0.124 37.810 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.435 121.595 120.200 -0.067 0.000 2.106 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 128 E C 2.261 178.893 176.600 0.053 0.000 0.984 128 E CA 1.106 57.507 56.400 0.002 0.000 0.806 128 E CB 0.010 29.788 29.700 0.130 0.000 0.750 128 E HN 0.401 nan 8.360 nan 0.000 0.458 129 I N 1.202 121.801 120.570 0.049 0.000 2.142 129 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 129 I C 2.251 178.390 176.117 0.036 0.000 1.078 129 I CA 1.190 62.535 61.300 0.075 0.000 1.343 129 I CB -0.143 37.877 38.000 0.033 0.000 1.046 129 I HN 0.119 nan 8.210 nan 0.000 0.405 130 E N 0.392 120.594 120.200 0.004 0.000 2.204 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 130 E C 2.327 178.937 176.600 0.017 0.000 0.989 130 E CA 1.475 57.879 56.400 0.006 0.000 0.824 130 E CB -0.290 29.404 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.755 116.456 115.700 0.003 0.000 2.371 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 131 S C 2.014 176.641 174.600 0.045 0.000 1.029 131 S CA 0.428 58.633 58.200 0.009 0.000 0.978 131 S CB -0.176 62.988 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.420 121.932 120.500 0.020 0.000 2.096 132 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 132 R C 2.514 178.880 176.300 0.111 0.000 1.127 132 R CA 1.526 57.654 56.100 0.047 0.000 0.968 132 R CB -0.231 30.079 30.300 0.017 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.159 120.289 120.400 0.079 0.000 2.026 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 133 K C 2.153 178.802 176.600 0.081 0.000 1.048 133 K CA 1.597 57.927 56.287 0.071 0.000 0.929 133 K CB -0.044 32.485 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.145 115.899 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.628 176.301 174.600 0.121 0.000 1.014 134 S CA 0.757 59.011 58.200 0.091 0.000 0.957 134 S CB -0.221 63.034 63.200 0.092 0.000 0.784 134 S HN 0.328 nan 8.310 nan 0.000 0.499 135 Y N 3.023 123.344 120.300 0.035 0.000 2.243 135 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 135 Y C 2.169 178.088 175.900 0.032 0.000 1.124 135 Y CA 1.796 59.925 58.100 0.048 0.000 1.159 135 Y CB -0.167 38.326 38.460 0.055 0.000 1.008 135 Y HN 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.411 120.919 120.400 0.179 0.000 2.148 136 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 136 K C 2.081 178.678 176.600 -0.005 0.000 1.050 136 K CA 1.734 58.072 56.287 0.084 0.000 0.942 136 K CB -0.273 32.293 32.500 0.110 0.000 0.724 136 K HN 0.179 nan 8.250 nan 0.000 0.446 137 K N 0.543 120.943 120.400 -0.000 0.000 2.103 137 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 137 K C 2.142 178.704 176.600 -0.063 0.000 1.052 137 K CA 1.283 57.558 56.287 -0.020 0.000 0.945 137 K CB -0.066 32.435 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.554 120.094 119.600 -0.099 0.000 2.200 138 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 138 M C 1.863 178.029 176.300 -0.223 0.000 1.066 138 M CA 1.033 56.235 55.300 -0.163 0.000 1.127 138 M CB 0.102 32.593 32.600 -0.180 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.393 121.458 121.223 -0.264 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.182 178.976 176.870 -0.127 0.000 1.095 139 L CA 1.695 56.395 54.840 -0.234 0.000 0.770 139 L CB -0.426 41.494 42.059 -0.232 0.000 0.914 139 L HN 0.221 nan 8.230 nan 0.000 0.439 140 K N -0.850 119.494 120.400 -0.094 0.000 2.167 140 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 140 K C 1.861 178.420 176.600 -0.067 0.000 1.052 140 K CA 1.163 57.413 56.287 -0.061 0.000 0.956 140 K CB 0.150 32.626 32.500 -0.040 0.000 0.735 140 K HN 0.396 nan 8.250 nan 0.000 0.451 141 E N -0.048 120.100 120.200 -0.087 0.000 2.086 141 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 141 E C 1.640 178.177 176.600 -0.105 0.000 0.975 141 E CA 1.221 57.568 56.400 -0.088 0.000 0.813 141 E CB 0.208 29.852 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.721 116.797 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.287 177.518 176.300 -0.115 0.000 1.049 142 M CA 0.651 55.864 55.300 -0.145 0.000 1.004 142 M CB 1.228 33.695 32.600 -0.222 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.038 110.779 108.800 -0.099 0.000 5.229 143 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.250 143 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.250 143 G C 0.000 174.855 174.900 -0.075 0.000 1.380 143 G CA 0.674 45.731 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.628 120.784 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.106 176.660 176.600 -0.077 0.000 0.896 144 E CA -0.454 55.913 56.400 -0.055 0.000 0.766 144 E CB 1.861 31.547 29.700 -0.023 0.000 1.142 144 E HN 0.891 nan 8.360 nan 0.000 0.408 145 V N 2.021 121.890 119.914 -0.075 0.000 2.385 145 V HA 0.667 4.787 4.120 -0.000 0.000 0.269 145 V C 0.435 176.560 176.094 0.052 0.000 1.043 145 V CA -0.706 61.556 62.300 -0.063 0.000 0.906 145 V CB 0.545 32.279 31.823 -0.148 0.000 0.995 145 V HN 0.732 nan 8.190 nan 0.000 0.467 146 A N 5.877 128.770 122.820 0.121 0.000 2.406 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 146 A C -0.991 176.678 177.584 0.141 0.000 1.082 146 A CA -0.943 51.194 52.037 0.166 0.000 0.786 146 A CB -0.191 18.972 19.000 0.272 0.000 1.029 146 A HN 0.761 nan 8.150 nan 0.000 0.495 147 P HA -0.114 nan 4.420 nan 0.000 0.221 147 P C 0.637 177.943 177.300 0.010 0.000 1.145 147 P CA 1.470 64.596 63.100 0.042 0.000 0.795 147 P CB 0.167 31.880 31.700 0.023 0.000 0.775 148 E N -1.877 118.278 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.259 177.583 176.600 -0.460 0.000 0.983 148 E CA 1.091 57.333 56.400 -0.264 0.000 0.818 148 E CB -0.860 28.571 29.700 -0.448 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.934 121.122 120.300 -0.187 0.000 2.523 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 149 Y C 0.813 176.678 175.900 -0.057 0.000 1.139 149 Y CA -0.119 57.817 58.100 -0.273 0.000 1.296 149 Y CB -0.041 38.319 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.133 120.495 120.500 0.214 0.000 2.549 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 150 R C 0.673 177.185 176.300 0.353 0.000 1.045 150 R CA -0.144 56.142 56.100 0.309 0.000 1.115 150 R CB -0.041 30.375 30.300 0.193 0.000 1.121 150 R HN 0.349 nan 8.270 nan 0.000 0.543 151 H N -1.011 118.222 119.070 0.272 0.000 2.495 151 H HA 0.046 4.602 4.556 -0.000 0.000 0.287 151 H C 0.466 175.829 175.328 0.060 0.000 1.033 151 H CA 1.174 57.304 56.048 0.137 0.000 1.307 151 H CB 0.001 29.802 29.762 0.064 0.000 1.401 151 H HN 0.657 nan 8.280 nan 0.000 0.555 152 D N 0.959 121.125 120.400 -0.390 0.000 2.178 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 152 D C 0.784 177.046 176.300 -0.064 0.000 0.980 152 D CA 0.846 54.704 54.000 -0.236 0.000 0.842 152 D CB -0.230 40.421 40.800 -0.250 0.000 0.948 152 D HN 0.366 nan 8.370 nan 0.000 0.472 153 S N 1.597 117.297 115.700 -0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.344 173.266 174.600 0.015 0.000 1.255 153 S CA -1.069 57.156 58.200 0.042 0.000 1.057 153 S CB 1.139 64.420 63.200 0.135 0.000 0.785 153 S HN -0.003 nan 8.310 nan 0.000 0.500 154 P HA -0.066 nan 4.420 nan 0.000 0.225 154 P C 0.611 177.921 177.300 0.016 0.000 1.148 154 P CA 0.831 63.948 63.100 0.028 0.000 0.779 154 P CB 0.061 31.788 31.700 0.045 0.000 0.780 155 D N -0.341 120.070 120.400 0.018 0.000 2.178 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 155 D C 2.007 178.266 176.300 -0.069 0.000 0.974 155 D CA 0.692 54.700 54.000 0.013 0.000 0.841 155 D CB -0.642 40.195 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.381 120.597 119.300 -0.141 0.000 2.336 156 C HA -0.213 4.247 4.460 -0.000 0.000 0.272 156 C C 2.900 177.693 174.990 -0.328 0.000 1.160 156 C CA 1.439 60.286 59.018 -0.284 0.000 1.783 156 C CB -1.409 26.165 27.740 -0.278 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.419 108.068 108.800 -0.522 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.129 174.900 -0.402 0.000 1.168 157 G CA 1.075 45.607 45.100 -0.946 0.000 0.771 157 G HN 0.409 nan 8.290 nan 0.000 0.551 158 M N 0.201 119.707 119.600 -0.157 0.000 2.296 158 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 158 M C 2.563 178.894 176.300 0.051 0.000 1.064 158 M CA 0.598 55.908 55.300 0.018 0.000 1.109 158 M CB -0.793 31.840 32.600 0.055 0.000 1.396 158 M HN 0.244 nan 8.290 nan 0.000 0.430 159 I N -0.066 120.503 120.570 -0.002 0.000 2.179 159 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 159 I C 2.303 178.449 176.117 0.048 0.000 1.088 159 I CA 1.194 62.511 61.300 0.029 0.000 1.357 159 I CB -0.253 37.728 38.000 -0.031 0.000 1.051 159 I HN 0.154 nan 8.210 nan 0.000 0.409 160 I N 0.338 120.917 120.570 0.014 0.000 2.226 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 160 I C 2.246 178.448 176.117 0.141 0.000 1.100 160 I CA 1.437 62.793 61.300 0.094 0.000 1.374 160 I CB -0.124 37.925 38.000 0.082 0.000 1.057 160 I HN 0.182 nan 8.210 nan 0.000 0.413 161 L N -0.699 120.607 121.223 0.139 0.000 2.465 161 L HA -0.197 4.143 4.340 -0.000 0.000 0.224 161 L C 2.444 179.569 176.870 0.424 0.000 1.145 161 L CA 0.356 55.324 54.840 0.212 0.000 0.834 161 L CB -0.484 41.727 42.059 0.253 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.316 119.819 119.300 0.339 0.000 2.446 162 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 162 C C 2.629 177.713 174.990 0.156 0.000 1.275 162 C CA 0.506 59.729 59.018 0.342 0.000 1.727 162 C CB -0.452 27.431 27.740 0.239 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.474 121.080 120.570 0.059 0.000 2.761 163 I HA 0.040 4.210 4.170 -0.000 0.000 0.261 163 I C 2.314 178.325 176.117 -0.177 0.000 1.198 163 I CA 1.786 63.078 61.300 -0.014 0.000 1.482 163 I CB -1.471 36.545 38.000 0.027 0.000 1.100 163 I HN 0.167 nan 8.210 nan 0.000 0.445 164 A N 1.785 124.336 122.820 -0.449 0.000 1.969 164 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 164 A C 2.549 179.902 177.584 -0.384 0.000 1.169 164 A CA 1.612 53.075 52.037 -0.956 0.000 0.635 164 A CB -0.659 17.309 19.000 -1.719 0.000 0.810 164 A HN 0.542 nan 8.150 nan 0.000 0.445 165 A N -0.472 122.408 122.820 0.101 0.000 1.968 165 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 165 A C 2.078 179.703 177.584 0.069 0.000 1.169 165 A CA 1.198 53.401 52.037 0.277 0.000 0.638 165 A CB -0.435 18.627 19.000 0.103 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.823 120.400 121.223 -0.001 0.000 2.109 166 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 166 L C 2.443 179.275 176.870 -0.064 0.000 1.086 166 L CA 0.603 55.431 54.840 -0.019 0.000 0.760 166 L CB -0.324 41.733 42.059 -0.003 0.000 0.910 166 L HN 0.224 nan 8.230 nan 0.000 0.437 167 V N -0.201 119.625 119.914 -0.147 0.000 2.307 167 V HA -0.279 3.840 4.120 -0.000 0.000 0.245 167 V C 2.308 178.289 176.094 -0.188 0.000 1.045 167 V CA 1.644 63.762 62.300 -0.304 0.000 1.024 167 V CB -0.233 31.357 31.823 -0.387 0.000 0.651 167 V HN 0.248 nan 8.190 nan 0.000 0.449 168 I N -0.108 120.396 120.570 -0.110 0.000 2.361 168 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 168 I C 2.480 178.586 176.117 -0.018 0.000 1.133 168 I CA 1.737 63.003 61.300 -0.056 0.000 1.413 168 I CB -0.366 37.702 38.000 0.114 0.000 1.073 168 I HN 0.250 nan 8.210 nan 0.000 0.424 169 T N 0.018 114.557 114.554 -0.025 0.000 2.788 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 169 T C 1.544 176.231 174.700 -0.022 0.000 1.044 169 T CA 1.154 63.229 62.100 -0.041 0.000 1.139 169 T CB 0.023 68.870 68.868 -0.036 0.000 0.867 169 T HN 0.151 nan 8.240 nan 0.000 0.454 170 K N 0.917 121.326 120.400 0.016 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.393 178.076 176.600 0.139 0.000 1.025 170 K CA -0.101 56.233 56.287 0.078 0.000 1.135 170 K CB 0.275 32.855 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.463 121.744 121.223 0.097 0.000 2.376 171 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 171 L C 2.163 179.100 176.870 0.112 0.000 1.133 171 L CA 0.553 55.478 54.840 0.141 0.000 0.816 171 L CB -0.343 41.759 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.199 123.059 122.820 0.067 0.000 1.978 172 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 172 A C 2.486 180.103 177.584 0.056 0.000 1.170 172 A CA 1.650 53.718 52.037 0.051 0.000 0.636 172 A CB -0.406 18.582 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.342 121.515 122.820 0.062 0.000 1.969 173 A HA 0.332 4.652 4.320 -0.000 0.000 0.218 173 A C 2.046 179.661 177.584 0.051 0.000 1.169 173 A CA 1.456 53.523 52.037 0.049 0.000 0.635 173 A CB -1.177 17.855 19.000 0.053 0.000 0.810 173 A HN 1.945 nan 8.150 nan 0.000 0.445 174 G N 0.212 109.062 108.800 0.083 0.000 2.305 174 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 174 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 174 G C 0.020 174.944 174.900 0.040 0.000 1.036 174 G CA 0.962 46.111 45.100 0.082 0.000 0.887 174 G HN 1.075 nan 8.290 nan 0.000 0.505 175 D N -1.871 118.533 120.400 0.006 0.000 2.640 175 D HA 0.072 4.712 4.640 -0.000 0.000 0.282 175 D C 1.007 177.211 176.300 -0.160 0.000 1.558 175 D CA -0.056 53.910 54.000 -0.056 0.000 0.820 175 D CB -0.368 40.410 40.800 -0.038 0.000 1.243 175 D HN 0.422 nan 8.370 nan 0.000 0.456 176 R N 0.301 120.619 120.500 -0.303 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.421 177.544 176.300 -0.296 0.000 1.158 176 R CA 1.152 56.832 56.100 -0.700 0.000 1.035 176 R CB -2.572 27.276 30.300 -0.754 0.000 1.557 176 R HN 0.427 nan 8.270 nan 0.000 0.551 177 S N -0.958 114.677 115.700 -0.108 0.000 2.402 177 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 177 S C 1.947 176.569 174.600 0.035 0.000 1.021 177 S CA 1.055 59.238 58.200 -0.028 0.000 0.974 177 S CB -0.146 63.048 63.200 -0.008 0.000 0.800 177 S HN 0.554 nan 8.310 nan 0.000 0.484 178 G N 1.564 110.426 108.800 0.103 0.000 2.509 178 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 178 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 178 G C 1.210 176.228 174.900 0.196 0.000 1.124 178 G CA 0.659 45.856 45.100 0.163 0.000 0.776 178 G HN 0.465 nan 8.290 nan 0.000 0.547 179 L N 2.138 123.497 121.223 0.227 0.000 2.064 179 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 179 L C 3.130 180.085 176.870 0.141 0.000 1.077 179 L CA 2.989 57.975 54.840 0.245 0.000 0.766 179 L CB -1.105 41.051 42.059 0.162 0.000 0.890 179 L HN 0.387 nan 8.230 nan 0.000 0.435 180 T N -3.091 111.520 114.554 0.094 0.000 2.708 180 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 180 T C 1.883 176.626 174.700 0.072 0.000 1.037 180 T CA 1.324 63.467 62.100 0.070 0.000 1.146 180 T CB -1.057 67.843 68.868 0.053 0.000 0.865 180 T HN 0.419 nan 8.240 nan 0.000 0.435 181 A N 0.943 123.810 122.820 0.078 0.000 1.969 181 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 181 A C 2.638 180.264 177.584 0.069 0.000 1.169 181 A CA 1.294 53.372 52.037 0.070 0.000 0.635 181 A CB -0.975 18.067 19.000 0.070 0.000 0.810 181 A HN 0.418 nan 8.150 nan 0.000 0.445 182 V N 0.249 120.216 119.914 0.088 0.000 2.295 182 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 182 V C 2.412 178.546 176.094 0.066 0.000 1.049 182 V CA 2.197 64.543 62.300 0.077 0.000 1.024 182 V CB -0.712 31.171 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.496 120.119 120.570 0.075 0.000 2.202 183 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 183 I C 2.729 178.878 176.117 0.054 0.000 1.091 183 I CA 1.705 63.043 61.300 0.063 0.000 1.368 183 I CB -0.553 37.485 38.000 0.064 0.000 1.058 183 I HN 0.186 nan 8.210 nan 0.000 0.410 184 R N 1.329 121.860 120.500 0.052 0.000 2.112 184 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 184 R C 2.484 178.810 176.300 0.043 0.000 1.137 184 R CA 1.910 58.038 56.100 0.046 0.000 0.944 184 R CB -0.235 30.092 30.300 0.045 0.000 0.857 184 R HN 0.300 nan 8.270 nan 0.000 0.435 185 R N -0.408 120.118 120.500 0.043 0.000 2.092 185 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 185 R C 2.214 178.539 176.300 0.042 0.000 1.119 185 R CA 1.113 57.236 56.100 0.039 0.000 0.970 185 R CB -0.253 30.068 30.300 0.036 0.000 0.864 185 R HN 0.298 nan 8.270 nan 0.000 0.440 186 A N 0.815 123.662 122.820 0.046 0.000 2.172 186 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 186 A C 1.409 179.023 177.584 0.051 0.000 1.154 186 A CA 1.348 53.415 52.037 0.049 0.000 0.701 186 A CB -0.373 18.657 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.558 118.170 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.428 176.963 175.510 0.041 0.000 1.029 187 N CA 0.697 53.774 53.050 0.045 0.000 0.886 187 N CB -0.016 38.497 38.487 0.043 0.000 1.057 187 N HN 0.375 nan 8.380 nan 0.000 0.437 188 N N 0.688 119.410 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.452 175.983 175.510 0.035 0.000 1.042 188 N CA 0.716 53.786 53.050 0.034 0.000 0.845 188 N CB -0.450 38.055 38.487 0.031 0.000 1.024 188 N HN -0.025 nan 8.380 nan 0.000 0.424 189 V N 1.229 121.166 119.914 0.038 0.000 3.036 189 V HA 0.125 4.245 4.120 -0.000 0.000 0.308 189 V C 1.210 177.334 176.094 0.050 0.000 1.070 189 V CA -0.552 61.773 62.300 0.042 0.000 1.056 189 V CB 1.149 32.998 31.823 0.043 0.000 1.084 189 V HN 0.208 nan 8.190 nan 0.000 0.471 190 L N 0.692 121.949 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.912 178.819 176.870 0.062 0.000 1.168 190 L CA 1.830 56.709 54.840 0.066 0.000 0.966 190 L CB -1.082 41.021 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.565 118.866 120.400 0.050 0.000 2.057 191 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 191 K C 1.578 178.202 176.600 0.041 0.000 1.050 191 K CA 1.717 58.031 56.287 0.045 0.000 0.935 191 K CB -0.299 32.223 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.114 119.833 118.700 0.033 0.000 2.244 192 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 192 N C 1.444 176.961 175.510 0.012 0.000 1.016 192 N CA 1.201 54.260 53.050 0.014 0.000 0.866 192 N CB 0.098 38.589 38.487 0.005 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.207 120.026 120.200 0.056 0.000 2.106 193 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 193 E C 1.822 178.514 176.600 0.153 0.000 0.984 193 E CA 0.973 57.445 56.400 0.119 0.000 0.806 193 E CB -0.132 29.651 29.700 0.139 0.000 0.750 193 E HN 0.492 nan 8.360 nan 0.000 0.458 194 M N -0.041 119.625 119.600 0.110 0.000 2.319 194 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 194 M C 1.761 178.117 176.300 0.093 0.000 1.068 194 M CA 1.130 56.498 55.300 0.114 0.000 1.118 194 M CB -0.063 32.590 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.511 120.943 120.400 0.053 0.000 2.057 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 195 K C 1.975 178.597 176.600 0.036 0.000 1.050 195 K CA 1.257 57.573 56.287 0.048 0.000 0.935 195 K CB -0.143 32.373 32.500 0.027 0.000 0.715 195 K HN 0.437 nan 8.250 nan 0.000 0.439 196 R N -0.189 120.229 120.500 -0.137 0.000 2.193 196 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 196 R C -0.041 175.966 176.300 -0.489 0.000 1.055 196 R CA 0.845 56.671 56.100 -0.458 0.000 0.995 196 R CB -0.116 29.661 30.300 -0.872 0.000 0.893 196 R HN 0.089 nan 8.270 nan 0.000 0.459 197 Y N 1.245 121.600 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.610 176.577 175.900 0.112 0.000 0.965 197 Y CA -1.215 56.952 58.100 0.111 0.000 1.208 197 Y CB 2.069 40.581 38.460 0.087 0.000 1.132 197 Y HN -0.218 nan 8.280 nan 0.000 0.469 198 K N 1.871 122.420 120.400 0.248 0.000 2.147 198 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 198 K C 1.800 178.511 176.600 0.185 0.000 1.049 198 K CA 1.286 57.678 56.287 0.176 0.000 0.936 198 K CB 0.002 32.585 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.701 109.638 108.800 0.229 0.000 2.985 199 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G C 0.332 175.404 174.900 0.287 0.000 1.165 199 G CA -0.333 44.920 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.792 123.137 121.223 0.203 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 200 L C -0.774 176.143 176.870 0.079 0.000 1.223 200 L CA -0.620 54.290 54.840 0.115 0.000 1.093 200 L CB 0.227 42.370 42.059 0.141 0.000 1.349 200 L HN -0.106 nan 8.230 nan 0.000 0.427 201 L N 7.148 128.385 121.223 0.024 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.508 175.340 176.870 -0.035 0.000 1.050 201 L CA -1.807 53.050 54.840 0.028 0.000 0.893 201 L CB 0.731 42.853 42.059 0.105 0.000 1.272 201 L HN 0.232 nan 8.230 nan 0.000 0.435 202 P HA -0.254 nan 4.420 nan 0.000 0.215 202 P C 1.657 178.974 177.300 0.029 0.000 1.163 202 P CA 1.357 64.468 63.100 0.018 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.393 120.033 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.596 178.228 176.600 0.053 0.000 1.048 203 K CA 2.220 58.544 56.287 0.061 0.000 0.927 203 K CB -0.605 31.929 32.500 0.057 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.425 120.844 120.400 0.031 0.000 2.097 204 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 204 D C 1.883 178.165 176.300 -0.030 0.000 0.989 204 D CA 1.315 55.337 54.000 0.037 0.000 0.827 204 D CB -0.074 40.811 40.800 0.142 0.000 0.966 204 D HN 0.286 nan 8.370 nan 0.000 0.456 205 I N 0.664 121.136 120.570 -0.164 0.000 2.286 205 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 205 I C 2.394 178.550 176.117 0.064 0.000 1.104 205 I CA 0.896 62.104 61.300 -0.154 0.000 1.397 205 I CB -0.299 37.572 38.000 -0.215 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.072 123.949 122.820 0.095 0.000 1.933 206 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 206 A C 2.134 179.850 177.584 0.220 0.000 1.175 206 A CA 1.824 53.947 52.037 0.143 0.000 0.628 206 A CB -0.660 18.418 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.277 118.543 118.700 0.199 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.030 177.600 175.510 0.100 0.000 1.018 207 N CA 1.379 54.552 53.050 0.206 0.000 0.858 207 N CB -0.289 38.257 38.487 0.098 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.086 115.600 115.700 -0.023 0.000 2.368 208 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 208 S C 1.742 176.164 174.600 -0.296 0.000 1.030 208 S CA 0.868 58.955 58.200 -0.188 0.000 0.999 208 S CB -0.204 62.819 63.200 -0.294 0.000 0.844 208 S HN 0.193 nan 8.310 nan 0.000 0.459 209 F N 0.205 120.031 119.950 -0.206 0.000 2.206 209 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 209 F C 2.036 177.596 175.800 -0.400 0.000 1.090 209 F CA 0.835 58.551 58.000 -0.473 0.000 1.323 209 F CB -0.807 37.931 39.000 -0.437 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.357 120.702 120.300 0.076 0.000 2.165 210 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 210 Y C 2.516 178.455 175.900 0.065 0.000 1.155 210 Y CA 1.843 60.025 58.100 0.137 0.000 1.164 210 Y CB -0.788 37.735 38.460 0.104 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.343 119.945 120.200 0.148 0.000 2.051 211 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 211 E C 2.397 179.018 176.600 0.036 0.000 0.991 211 E CA 1.244 57.677 56.400 0.055 0.000 0.799 211 E CB -0.628 29.064 29.700 -0.012 0.000 0.748 211 E HN 0.204 nan 8.360 nan 0.000 0.449 212 V N -0.221 119.660 119.914 -0.056 0.000 2.407 212 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 212 V C 1.626 177.800 176.094 0.133 0.000 1.055 212 V CA 1.671 63.977 62.300 0.011 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.152 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.495 120.564 119.950 0.198 0.000 2.367 213 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 213 F C 2.362 178.229 175.800 0.113 0.000 1.094 213 F CA 1.152 59.252 58.000 0.167 0.000 1.409 213 F CB -0.637 38.456 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.075 120.431 120.200 0.260 0.000 2.051 214 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 214 E C 2.143 178.759 176.600 0.026 0.000 0.979 214 E CA 0.785 57.268 56.400 0.140 0.000 0.803 214 E CB -0.066 29.701 29.700 0.113 0.000 0.761 214 E HN 0.232 nan 8.360 nan 0.000 0.451 215 K N 0.132 120.505 120.400 -0.045 0.000 2.103 215 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 215 K C -0.078 176.187 176.600 -0.559 0.000 1.052 215 K CA 0.931 57.044 56.287 -0.289 0.000 0.945 215 K CB 0.175 32.475 32.500 -0.334 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.566 118.446 119.070 -0.096 0.000 2.675 216 H HA 0.197 4.753 4.556 -0.000 0.000 0.258 216 H C -2.248 172.861 175.328 -0.365 0.000 1.271 216 H CA -1.991 53.807 56.048 -0.417 0.000 1.462 216 H CB 1.592 30.871 29.762 -0.805 0.000 1.467 216 H HN 0.090 nan 8.280 nan 0.000 0.501 217 P HA -0.194 nan 4.420 nan 0.000 0.222 217 P C 1.369 178.706 177.300 0.061 0.000 1.147 217 P CA 1.137 64.276 63.100 0.065 0.000 0.790 217 P CB 0.148 31.929 31.700 0.134 0.000 0.780 218 H N -2.759 116.277 119.070 -0.057 0.000 2.462 218 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 218 H C 1.366 176.769 175.328 0.125 0.000 1.049 218 H CA 0.682 56.586 56.048 -0.241 0.000 1.334 218 H CB -1.060 28.123 29.762 -0.964 0.000 1.404 218 H HN 0.082 nan 8.280 nan 0.000 0.544 219 F N 1.785 121.653 119.950 -0.138 0.000 2.325 219 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 219 F C 2.478 178.502 175.800 0.374 0.000 1.090 219 F CA 0.272 58.363 58.000 0.152 0.000 1.392 219 F CB -0.588 38.482 39.000 0.116 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.680 120.174 120.570 0.472 0.000 2.315 220 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 220 I C 2.141 178.409 176.117 0.251 0.000 1.117 220 I CA 1.823 63.219 61.300 0.159 0.000 1.404 220 I CB -0.650 37.285 38.000 -0.109 0.000 1.071 220 I HN 0.003 nan 8.210 nan 0.000 0.419 221 D N 0.452 121.039 120.400 0.311 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.156 178.723 176.300 0.445 0.000 0.982 221 D CA 1.596 55.822 54.000 0.377 0.000 0.828 221 D CB 0.189 41.216 40.800 0.379 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.829 120.989 119.914 0.411 0.000 2.295 222 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 222 V C 2.347 178.669 176.094 0.380 0.000 1.049 222 V CA 1.543 64.068 62.300 0.375 0.000 1.024 222 V CB -0.766 31.287 31.823 0.384 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.559 120.685 119.950 0.293 0.000 2.102 223 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 223 F C 2.252 178.217 175.800 0.274 0.000 1.105 223 F CA 1.762 59.952 58.000 0.317 0.000 1.239 223 F CB -0.376 38.833 39.000 0.349 0.000 0.991 223 F HN -0.063 nan 8.300 nan 0.000 0.474 224 V N 0.068 120.081 119.914 0.165 0.000 2.287 224 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 224 V C 2.240 178.163 176.094 -0.284 0.000 1.053 224 V CA 2.582 64.837 62.300 -0.076 0.000 1.027 224 V CB -0.982 30.734 31.823 -0.179 0.000 0.646 224 V HN 0.400 nan 8.190 nan 0.000 0.447 225 H N -1.461 117.582 119.070 -0.044 0.000 2.457 225 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 225 H C 1.843 177.104 175.328 -0.112 0.000 1.064 225 H CA 1.828 57.844 56.048 -0.054 0.000 1.330 225 H CB -0.223 29.557 29.762 0.031 0.000 1.395 225 H HN 0.524 nan 8.280 nan 0.000 0.541 226 F N 0.737 120.593 119.950 -0.156 0.000 2.128 226 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 226 F C 2.441 177.969 175.800 -0.453 0.000 1.100 226 F CA 1.432 59.281 58.000 -0.251 0.000 1.260 226 F CB -0.777 38.083 39.000 -0.234 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.186 109.289 108.800 -1.162 0.000 2.440 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 227 G C 1.799 175.882 174.900 -1.361 0.000 1.154 227 G CA 1.458 45.446 45.100 -1.854 0.000 0.767 227 G HN 0.503 nan 8.290 nan 0.000 0.552 228 I N 1.263 121.367 120.570 -0.778 0.000 2.252 228 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 228 I C 3.266 179.222 176.117 -0.268 0.000 1.102 228 I CA 0.969 62.091 61.300 -0.297 0.000 1.385 228 I CB -0.193 37.715 38.000 -0.154 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.174 122.813 122.820 -0.302 0.000 1.933 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 229 A C 2.243 179.653 177.584 -0.290 0.000 1.175 229 A CA 2.022 53.927 52.037 -0.220 0.000 0.628 229 A CB -0.602 18.314 19.000 -0.142 0.000 0.814 229 A HN 0.453 nan 8.150 nan 0.000 0.444 230 Q N 0.265 119.742 119.800 -0.538 0.000 2.079 230 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 230 Q C 1.875 177.714 176.000 -0.268 0.000 0.974 230 Q CA 2.184 57.681 55.803 -0.511 0.000 0.840 230 Q CB -0.464 27.704 28.738 -0.950 0.000 0.898 230 Q HN 0.478 nan 8.270 nan 0.000 0.430 231 S N -0.235 115.313 115.700 -0.253 0.000 2.603 231 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 231 S C 1.462 176.020 174.600 -0.071 0.000 0.972 231 S CA 0.660 58.797 58.200 -0.105 0.000 0.935 231 S CB 0.000 63.174 63.200 -0.043 0.000 0.769 231 S HN 0.317 nan 8.310 nan 0.000 0.536 232 S N 1.487 117.131 115.700 -0.094 0.000 2.558 232 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 232 S C 1.192 175.762 174.600 -0.049 0.000 0.975 232 S CA 0.031 58.196 58.200 -0.058 0.000 0.912 232 S CB -0.120 63.045 63.200 -0.057 0.000 0.776 232 S HN 0.790 nan 8.310 nan 0.000 0.526 233 T N 0.291 114.808 114.554 -0.061 0.000 2.855 233 T HA 0.173 4.523 4.350 -0.000 0.000 0.322 233 T C 0.880 175.563 174.700 -0.029 0.000 1.088 233 T CA -0.264 61.808 62.100 -0.046 0.000 1.104 233 T CB 0.804 69.641 68.868 -0.052 0.000 0.996 233 T HN 0.160 nan 8.240 nan 0.000 0.549 234 R N 0.940 121.426 120.500 -0.023 0.000 2.119 234 R HA 0.293 4.633 4.340 -0.000 0.000 0.222 234 R C 1.099 177.392 176.300 -0.010 0.000 1.088 234 R CA 1.034 57.124 56.100 -0.016 0.000 0.984 234 R CB -0.323 29.968 30.300 -0.015 0.000 0.884 234 R HN 0.975 nan 8.270 nan 0.000 0.447 235 G N -2.480 106.315 108.800 -0.009 0.000 2.489 235 G HA2 0.482 4.442 3.960 -0.000 0.000 0.305 235 G HA3 0.482 4.442 3.960 -0.000 0.000 0.305 235 G C -1.052 173.849 174.900 0.001 0.000 1.311 235 G CA -0.418 44.681 45.100 -0.001 0.000 0.813 235 G HN 0.415 nan 8.290 nan 0.000 0.480 236 G N -1.251 107.555 108.800 0.010 0.000 2.344 236 G HA2 0.627 4.587 3.960 -0.000 0.000 0.282 236 G HA3 0.627 4.587 3.960 -0.000 0.000 0.282 236 G C 0.028 174.943 174.900 0.024 0.000 1.281 236 G CA 0.930 46.039 45.100 0.016 0.000 0.877 236 G HN 2.020 nan 8.290 nan 0.000 0.494 237 S N -0.786 114.934 115.700 0.033 0.000 2.634 237 S HA 0.368 4.838 4.470 -0.000 0.000 0.261 237 S C 1.711 176.339 174.600 0.046 0.000 1.271 237 S CA 0.617 58.840 58.200 0.038 0.000 0.985 237 S CB 1.301 64.527 63.200 0.044 0.000 0.968 237 S HN 1.254 nan 8.310 nan 0.000 0.568 238 R N -0.033 120.494 120.500 0.045 0.000 2.115 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.603 177.945 176.300 0.070 0.000 1.111 238 R CA 1.253 57.383 56.100 0.050 0.000 0.976 238 R CB -1.174 29.149 30.300 0.039 0.000 0.870 238 R HN 0.435 nan 8.270 nan 0.000 0.445 239 V N 1.874 121.834 119.914 0.077 0.000 2.427 239 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 239 V C 2.125 178.303 176.094 0.141 0.000 1.051 239 V CA 1.992 64.354 62.300 0.103 0.000 1.048 239 V CB -0.443 31.434 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.176 120.445 120.200 0.115 0.000 2.204 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 240 E C 2.285 178.983 176.600 0.163 0.000 0.989 240 E CA 1.050 57.526 56.400 0.128 0.000 0.824 240 E CB -0.314 29.426 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.077 109.946 108.800 0.116 0.000 2.403 241 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G C 1.575 176.540 174.900 0.108 0.000 1.154 241 G CA 0.217 45.374 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.176 120.468 120.570 0.123 0.000 2.179 242 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 242 I C 2.386 178.591 176.117 0.147 0.000 1.088 242 I CA 1.047 62.417 61.300 0.117 0.000 1.357 242 I CB -0.274 37.796 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.801 121.798 119.950 0.079 0.000 2.065 243 F HA -0.319 4.207 4.527 -0.000 0.000 0.298 243 F C 2.481 178.350 175.800 0.116 0.000 1.112 243 F CA 1.724 59.788 58.000 0.106 0.000 1.212 243 F CB -0.451 38.606 39.000 0.096 0.000 0.975 243 F HN 0.026 nan 8.300 nan 0.000 0.476 244 A N 0.319 123.228 122.820 0.149 0.000 1.940 244 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 244 A C 2.465 180.061 177.584 0.020 0.000 1.176 244 A CA 1.854 53.926 52.037 0.060 0.000 0.631 244 A CB -1.849 17.214 19.000 0.105 0.000 0.814 244 A HN 0.567 nan 8.150 nan 0.000 0.446 245 G N -0.352 108.460 108.800 0.021 0.000 2.404 245 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 245 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 245 G C 1.548 176.439 174.900 -0.015 0.000 1.174 245 G CA 0.938 46.043 45.100 0.009 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.747 120.457 121.223 -0.032 0.000 2.093 246 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 246 L C 2.554 179.381 176.870 -0.071 0.000 1.085 246 L CA 0.806 55.619 54.840 -0.045 0.000 0.755 246 L CB -0.377 41.667 42.059 -0.025 0.000 0.904 246 L HN 0.241 nan 8.230 nan 0.000 0.435 247 F N -0.081 119.670 119.950 -0.330 0.000 2.186 247 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 247 F C 2.427 178.213 175.800 -0.022 0.000 1.090 247 F CA 1.266 59.091 58.000 -0.292 0.000 1.307 247 F CB -0.010 38.589 39.000 -0.669 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.333 119.926 119.600 -0.011 0.000 2.557 248 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 248 M C 1.457 177.705 176.300 -0.087 0.000 1.086 248 M CA 1.049 56.331 55.300 -0.030 0.000 1.096 248 M CB -1.625 30.982 32.600 0.011 0.000 1.424 248 M HN 0.298 nan 8.290 nan 0.000 0.488 249 N N 0.030 118.674 118.700 -0.094 0.000 2.396 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 249 N C 1.617 177.042 175.510 -0.142 0.000 1.028 249 N CA 0.882 53.878 53.050 -0.090 0.000 0.893 249 N CB 0.051 38.502 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.540 123.234 122.820 -0.211 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.575 177.828 177.584 -0.551 0.000 1.163 250 A CA 0.245 52.102 52.037 -0.300 0.000 0.652 250 A CB -0.603 18.258 19.000 -0.232 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.962 120.817 120.300 -0.741 0.000 2.729 251 Y HA 0.276 4.826 4.550 -0.000 0.000 0.331 251 Y C 1.327 176.920 175.900 -0.513 0.000 1.208 251 Y CA 0.801 58.396 58.100 -0.842 0.000 1.521 251 Y CB -0.009 38.146 38.460 -0.508 0.000 1.233 251 Y HN 0.519 nan 8.280 nan 0.000 0.539 252 G N 3.499 111.820 108.800 -0.797 0.000 2.132 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G C -0.008 174.659 174.900 -0.388 0.000 0.989 252 G CA -0.186 44.607 45.100 -0.511 0.000 0.676 252 G HN 1.192 nan 8.290 nan 0.000 0.522 253 A N -0.336 122.252 122.820 -0.386 0.000 2.401 253 A HA 0.765 5.085 4.320 -0.000 0.000 0.259 253 A C 1.849 179.245 177.584 -0.313 0.000 1.103 253 A CA 1.334 53.198 52.037 -0.288 0.000 0.789 253 A CB 0.450 19.321 19.000 -0.215 0.000 1.035 253 A HN 2.309 nan 8.150 nan 0.000 0.491 254 G N 0.972 109.559 108.800 -0.355 0.000 2.141 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G C 0.072 174.484 174.900 -0.814 0.000 0.982 254 G CA 0.545 45.298 45.100 -0.579 0.000 0.662 254 G HN 1.533 nan 8.290 nan 0.000 0.527 255 Q N -1.172 118.317 119.800 -0.519 0.000 2.275 255 Q HA 0.534 4.874 4.340 -0.000 0.000 0.314 255 Q C 0.880 176.664 176.000 -0.360 0.000 0.851 255 Q CA -0.010 55.559 55.803 -0.390 0.000 1.083 255 Q CB 0.492 29.043 28.738 -0.312 0.000 1.341 255 Q HN 0.485 nan 8.270 nan 0.000 0.402 256 V N 0.415 120.049 119.914 -0.467 0.000 2.548 256 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 256 V C 1.841 177.486 176.094 -0.747 0.000 1.055 256 V CA 1.743 63.590 62.300 -0.755 0.000 1.065 256 V CB 0.095 31.241 31.823 -1.127 0.000 0.681 256 V HN 0.549 nan 8.190 nan 0.000 0.462 257 M N -0.874 118.483 119.600 -0.405 0.000 2.213 257 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 257 M C 1.687 178.024 176.300 0.061 0.000 1.062 257 M CA 1.824 57.074 55.300 -0.084 0.000 1.105 257 M CB -0.513 32.116 32.600 0.048 0.000 1.385 257 M HN 0.326 nan 8.290 nan 0.000 0.417 258 L N -0.694 120.514 121.223 -0.024 0.000 2.056 258 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 258 L C 2.305 179.294 176.870 0.198 0.000 1.078 258 L CA 1.806 56.666 54.840 0.034 0.000 0.749 258 L CB -0.547 41.411 42.059 -0.167 0.000 0.901 258 L HN 0.163 nan 8.230 nan 0.000 0.433 259 R N -2.257 118.265 120.500 0.036 0.000 2.093 259 R HA -0.124 4.216 4.340 -0.000 0.000 0.224 259 R C 1.915 178.349 176.300 0.223 0.000 1.101 259 R CA 0.956 57.105 56.100 0.082 0.000 0.979 259 R CB -0.530 29.742 30.300 -0.047 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.110 121.197 121.300 0.011 0.000 2.519 260 W HA 0.183 4.843 4.660 -0.000 0.000 0.266 260 W C 2.005 178.523 176.519 -0.001 0.000 1.253 260 W CA 0.968 58.298 57.345 -0.025 0.000 1.274 260 W CB -1.024 28.386 29.460 -0.084 0.000 1.114 260 W HN 0.213 nan 8.180 nan 0.000 0.596 261 G N 0.027 109.009 108.800 0.303 0.000 2.402 261 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G C 1.517 176.545 174.900 0.213 0.000 1.162 261 G CA 1.344 46.608 45.100 0.273 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.744 120.782 119.914 0.206 0.000 2.427 262 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 262 V C 2.631 178.774 176.094 0.081 0.000 1.051 262 V CA 1.423 63.782 62.300 0.099 0.000 1.048 262 V CB -0.394 31.502 31.823 0.121 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.228 122.518 121.223 0.110 0.000 2.017 263 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 263 L C 2.495 179.384 176.870 0.031 0.000 1.073 263 L CA 2.374 57.255 54.840 0.068 0.000 0.745 263 L CB -0.962 41.145 42.059 0.079 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.386 122.452 122.820 0.030 0.000 1.940 264 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 264 A C 2.457 180.061 177.584 0.033 0.000 1.176 264 A CA 2.079 54.122 52.037 0.010 0.000 0.631 264 A CB -0.718 18.268 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.148 120.279 120.400 0.045 0.000 2.057 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 265 K C 2.074 178.686 176.600 0.020 0.000 1.050 265 K CA 1.697 58.003 56.287 0.032 0.000 0.935 265 K CB -0.330 32.176 32.500 0.011 0.000 0.715 265 K HN 0.385 nan 8.250 nan 0.000 0.439 266 S N 1.040 116.751 115.700 0.019 0.000 2.382 266 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 266 S C 1.870 176.477 174.600 0.013 0.000 1.027 266 S CA 1.444 59.651 58.200 0.013 0.000 0.991 266 S CB -0.205 63.003 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.801 119.123 119.914 0.017 0.000 3.461 267 V HA 0.274 4.394 4.120 -0.000 0.000 0.267 267 V C 0.217 176.349 176.094 0.062 0.000 1.186 267 V CA 0.120 62.432 62.300 0.021 0.000 1.154 267 V CB -1.051 30.774 31.823 0.002 0.000 0.802 267 V HN 0.450 nan 8.190 nan 0.000 0.474 268 K N 1.573 122.009 120.400 0.061 0.000 3.372 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.026 176.701 176.600 0.124 0.000 1.037 268 K CA 0.907 57.237 56.287 0.071 0.000 0.777 268 K CB -1.986 30.552 32.500 0.062 0.000 1.347 268 K HN 0.713 nan 8.250 nan 0.000 0.460 269 N N 2.082 120.843 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.272 176.677 175.510 -0.176 0.000 1.222 269 N CA -0.029 53.074 53.050 0.089 0.000 0.930 269 N CB 0.525 39.056 38.487 0.074 0.000 1.083 269 N HN 0.164 nan 8.380 nan 0.000 0.476 270 I N 3.698 123.873 120.570 -0.657 0.000 2.236 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 270 I C 2.011 177.961 176.117 -0.278 0.000 1.102 270 I CA 1.165 62.109 61.300 -0.593 0.000 1.365 270 I CB -0.522 36.886 38.000 -0.986 0.000 1.051 270 I HN 0.639 nan 8.210 nan 0.000 0.420 271 M N -0.673 118.792 119.600 -0.226 0.000 2.629 271 M HA -0.137 4.343 4.480 -0.000 0.000 0.257 271 M C 1.955 178.264 176.300 0.015 0.000 1.071 271 M CA 0.837 56.090 55.300 -0.079 0.000 1.077 271 M CB -1.141 31.411 32.600 -0.079 0.000 1.423 271 M HN 0.141 nan 8.290 nan 0.000 0.508 272 L N -0.414 120.816 121.223 0.010 0.000 2.217 272 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 272 L C 2.327 179.244 176.870 0.078 0.000 1.107 272 L CA 1.359 56.251 54.840 0.087 0.000 0.783 272 L CB -1.710 40.399 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.604 106.213 108.800 0.029 0.000 2.920 273 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.208 273 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.208 273 G C 0.796 175.709 174.900 0.023 0.000 1.159 273 G CA -0.244 44.862 45.100 0.010 0.000 0.784 273 G HN 0.390 nan 8.290 nan 0.000 0.535 274 H N 0.747 119.800 119.070 -0.028 0.000 2.972 274 H HA 0.192 4.748 4.556 -0.000 0.000 0.343 274 H C 1.717 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.289 56.318 56.048 -0.032 0.000 1.412 274 H CB 1.311 31.056 29.762 -0.029 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.643 126.086 122.820 -0.628 0.000 1.917 275 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 275 A C 2.536 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.416 54.229 52.037 -0.372 0.000 0.633 275 A CB -0.927 17.830 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.957 114.673 115.700 -0.116 0.000 2.453 276 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 276 S C 1.625 176.267 174.600 0.070 0.000 1.005 276 S CA 1.186 59.329 58.200 -0.095 0.000 0.949 276 S CB -0.456 62.459 63.200 -0.476 0.000 0.774 276 S HN 0.252 nan 8.310 nan 0.000 0.510 277 V N 1.426 121.453 119.914 0.189 0.000 2.535 277 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 277 V C 2.882 179.052 176.094 0.127 0.000 1.045 277 V CA 1.246 63.690 62.300 0.241 0.000 1.058 277 V CB -0.673 31.312 31.823 0.270 0.000 0.689 277 V HN 0.401 nan 8.190 nan 0.000 0.461 278 Q N 0.188 120.023 119.800 0.058 0.000 2.224 278 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 278 Q C 2.390 178.385 176.000 -0.008 0.000 0.970 278 Q CA 1.648 57.451 55.803 0.000 0.000 0.865 278 Q CB -0.536 28.187 28.738 -0.026 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.937 123.770 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.864 179.473 177.584 0.041 0.000 1.169 279 A CA 1.301 53.359 52.037 0.034 0.000 0.635 279 A CB -0.244 18.794 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.761 119.472 120.200 0.055 0.000 2.285 280 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 280 E C 1.798 178.256 176.600 -0.237 0.000 0.997 280 E CA 0.417 56.810 56.400 -0.011 0.000 0.845 280 E CB -0.189 29.566 29.700 0.092 0.000 0.782 280 E HN 0.409 nan 8.360 nan 0.000 0.491 281 M N 1.051 120.530 119.600 -0.203 0.000 2.116 281 M HA -0.279 4.201 4.480 -0.000 0.000 0.255 281 M C 2.194 178.350 176.300 -0.240 0.000 1.075 281 M CA 1.611 56.751 55.300 -0.266 0.000 1.087 281 M CB -0.904 31.594 32.600 -0.170 0.000 1.340 281 M HN 0.190 nan 8.290 nan 0.000 0.402 282 E N 0.034 120.145 120.200 -0.149 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.809 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.688 58.029 56.400 -0.099 0.000 0.801 282 E CB 0.089 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.235 119.473 119.800 -0.153 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.272 178.059 176.000 -0.355 0.000 0.946 283 Q CA 1.152 56.882 55.803 -0.122 0.000 0.877 283 Q CB 0.076 28.887 28.738 0.122 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.826 116.651 119.914 -0.728 0.000 2.548 284 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 284 V C 1.862 177.856 176.094 -0.167 0.000 1.055 284 V CA 1.164 63.037 62.300 -0.712 0.000 1.065 284 V CB -0.582 30.616 31.823 -1.043 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.803 120.620 119.914 -0.162 0.000 2.427 285 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 285 V C 2.760 178.891 176.094 0.062 0.000 1.051 285 V CA 2.376 64.657 62.300 -0.030 0.000 1.048 285 V CB -0.720 31.054 31.823 -0.081 0.000 0.666 285 V HN 0.618 nan 8.190 nan 0.000 0.456 286 E N -0.161 120.058 120.200 0.031 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.140 0.000 1.004 286 E CA 1.791 58.236 56.400 0.074 0.000 0.805 286 E CB -0.373 29.362 29.700 0.059 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.083 119.924 119.914 0.156 0.000 2.358 287 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 287 V C 1.761 177.918 176.094 0.105 0.000 1.047 287 V CA 1.618 64.029 62.300 0.185 0.000 1.035 287 V CB -0.478 31.468 31.823 0.206 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.176 121.524 120.300 0.080 0.000 2.181 288 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 288 Y C 2.688 178.614 175.900 0.044 0.000 1.146 288 Y CA 2.379 60.507 58.100 0.047 0.000 1.164 288 Y CB -0.201 38.263 38.460 0.007 0.000 0.982 288 Y HN 0.361 nan 8.280 nan 0.000 0.515 289 E N -1.423 118.896 120.200 0.199 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.689 178.377 176.600 0.146 0.000 0.985 289 E CA 1.075 57.557 56.400 0.138 0.000 0.814 289 E CB -0.304 29.462 29.700 0.110 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.190 121.508 120.300 0.031 0.000 2.200 290 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 290 Y C 2.129 178.019 175.900 -0.016 0.000 1.137 290 Y CA 1.155 59.263 58.100 0.014 0.000 1.163 290 Y CB -0.470 38.003 38.460 0.021 0.000 0.988 290 Y HN -0.037 nan 8.280 nan 0.000 0.518 291 A N 0.061 122.778 122.820 -0.171 0.000 1.930 291 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 291 A C 2.119 179.596 177.584 -0.178 0.000 1.175 291 A CA 1.782 53.652 52.037 -0.278 0.000 0.627 291 A CB -0.662 18.217 19.000 -0.202 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.633 119.133 119.800 -0.057 0.000 2.119 292 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 292 Q C 2.214 178.192 176.000 -0.037 0.000 0.972 292 Q CA 1.613 57.407 55.803 -0.014 0.000 0.847 292 Q CB -0.138 28.623 28.738 0.039 0.000 0.903 292 Q HN 0.675 nan 8.270 nan 0.000 0.433 293 K N 0.815 121.190 120.400 -0.041 0.000 2.026 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 293 K C 1.947 178.500 176.600 -0.077 0.000 1.048 293 K CA 1.055 57.327 56.287 -0.024 0.000 0.929 293 K CB -0.080 32.449 32.500 0.048 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.111 121.210 121.223 -0.207 0.000 2.093 294 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 294 L C 1.663 178.439 176.870 -0.156 0.000 1.085 294 L CA 0.939 55.633 54.840 -0.242 0.000 0.755 294 L CB -0.862 40.890 42.059 -0.511 0.000 0.904 294 L HN 0.615 nan 8.230 nan 0.000 0.435 295 G N -0.125 108.598 108.800 -0.129 0.000 2.556 295 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G C 0.884 175.782 174.900 -0.003 0.000 1.177 295 G CA 0.078 45.152 45.100 -0.043 0.000 0.978 295 G HN 0.368 nan 8.290 nan 0.000 0.554 296 G N -0.243 108.606 108.800 0.082 0.000 2.450 296 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G C 1.433 176.426 174.900 0.154 0.000 1.130 296 G CA 1.735 46.971 45.100 0.227 0.000 0.760 296 G HN 0.932 nan 8.290 nan 0.000 0.557 297 E N 0.411 120.626 120.200 0.025 0.000 2.097 297 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 297 E C 2.748 179.207 176.600 -0.235 0.000 1.000 297 E CA 1.010 57.411 56.400 0.002 0.000 0.804 297 E CB -0.224 29.482 29.700 0.009 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.489 122.954 122.820 -0.591 0.000 2.070 298 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 298 A C 2.272 179.472 177.584 -0.641 0.000 1.159 298 A CA 1.378 52.818 52.037 -0.996 0.000 0.656 298 A CB -0.880 17.635 19.000 -0.809 0.000 0.800 298 A HN 0.447 nan 8.150 nan 0.000 0.453 299 G N -0.941 107.433 108.800 -0.711 0.000 2.440 299 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 299 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 299 G C 0.946 175.292 174.900 -0.923 0.000 1.154 299 G CA 1.079 45.378 45.100 -1.335 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.094 118.717 119.950 -0.232 0.000 2.647 300 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 300 F C 1.458 177.316 175.800 0.097 0.000 1.106 300 F CA -1.045 56.911 58.000 -0.073 0.000 1.313 300 F CB 0.374 39.332 39.000 -0.069 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.340 119.950 120.300 -0.017 0.000 2.274 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 301 Y C 2.131 177.956 175.900 -0.125 0.000 1.145 301 Y CA 1.407 59.475 58.100 -0.054 0.000 1.203 301 Y CB -0.683 37.715 38.460 -0.102 0.000 0.984 301 Y HN 0.197 nan 8.280 nan 0.000 0.533 302 H N -2.154 116.964 119.070 0.081 0.000 2.486 302 H HA 0.078 4.634 4.556 -0.000 0.000 0.287 302 H C 2.089 177.435 175.328 0.029 0.000 1.010 302 H CA 0.885 56.950 56.048 0.027 0.000 1.324 302 H CB -0.142 29.609 29.762 -0.018 0.000 1.446 302 H HN 0.136 nan 8.280 nan 0.000 0.537 303 I N 0.494 121.152 120.570 0.148 0.000 2.099 303 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 303 I C 0.256 176.436 176.117 0.105 0.000 1.066 303 I CA 1.047 62.418 61.300 0.119 0.000 1.324 303 I CB -0.224 37.880 38.000 0.175 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.635 122.936 121.223 0.131 0.000 2.331 304 L HA 0.157 4.497 4.340 -0.000 0.000 0.278 304 L C 0.337 177.239 176.870 0.053 0.000 1.106 304 L CA -0.056 54.849 54.840 0.108 0.000 0.824 304 L CB -0.156 41.985 42.059 0.137 0.000 1.142 304 L HN 0.155 nan 8.230 nan 0.000 0.443 305 N N 2.956 121.682 118.700 0.044 0.000 3.027 305 N HA -0.038 4.702 4.740 -0.000 0.000 0.309 305 N C -0.267 175.201 175.510 -0.069 0.000 1.222 305 N CA 0.041 53.086 53.050 -0.008 0.000 1.187 305 N CB -0.202 38.297 38.487 0.020 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.816 120.424 118.700 -0.153 0.000 2.483 306 N HA 0.036 4.776 4.740 -0.000 0.000 0.264 306 N C -1.515 173.829 175.510 -0.278 0.000 1.197 306 N CA -1.186 51.688 53.050 -0.293 0.000 0.927 306 N CB 1.401 39.504 38.487 -0.640 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.070 nan 4.420 nan 0.000 0.218 307 P C 0.482 177.706 177.300 -0.128 0.000 1.148 307 P CA 1.536 64.554 63.100 -0.137 0.000 0.822 307 P CB 0.302 31.944 31.700 -0.096 0.000 0.784 308 K N -0.642 119.652 120.400 -0.176 0.000 2.504 308 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 308 K C 1.934 178.582 176.600 0.080 0.000 1.036 308 K CA 0.645 56.922 56.287 -0.016 0.000 0.984 308 K CB -0.423 32.141 32.500 0.106 0.000 0.788 308 K HN 0.029 nan 8.250 nan 0.000 0.488 309 A N 0.944 123.698 122.820 -0.109 0.000 1.978 309 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 309 A C 2.032 179.583 177.584 -0.056 0.000 1.170 309 A CA 1.881 53.804 52.037 -0.190 0.000 0.636 309 A CB -0.462 18.108 19.000 -0.716 0.000 0.810 309 A HN 0.218 nan 8.150 nan 0.000 0.448 310 S N 0.009 115.698 115.700 -0.018 0.000 2.399 310 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 310 S C 1.650 176.297 174.600 0.078 0.000 1.022 310 S CA 1.356 59.579 58.200 0.038 0.000 0.983 310 S CB -0.440 62.761 63.200 0.002 0.000 0.803 310 S HN 0.547 nan 8.310 nan 0.000 0.480 311 L N 0.751 122.042 121.223 0.113 0.000 2.265 311 L HA -0.000 4.340 4.340 -0.000 0.000 0.215 311 L C 1.636 178.638 176.870 0.220 0.000 1.117 311 L CA 0.799 55.717 54.840 0.130 0.000 0.782 311 L CB -0.500 41.627 42.059 0.113 0.000 0.914 311 L HN 0.280 nan 8.230 nan 0.000 0.441 312 L N -1.212 120.161 121.223 0.251 0.000 2.591 312 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 312 L C 1.310 178.260 176.870 0.133 0.000 1.133 312 L CA -0.198 54.759 54.840 0.196 0.000 0.880 312 L CB -0.075 42.083 42.059 0.165 0.000 1.033 312 L HN 0.072 nan 8.230 nan 0.000 0.450 313 S N 0.055 115.835 115.700 0.134 0.000 2.549 313 S HA 0.214 4.684 4.470 -0.000 0.000 0.279 313 S C 0.899 175.577 174.600 0.129 0.000 1.321 313 S CA -0.386 57.874 58.200 0.100 0.000 1.054 313 S CB 0.740 63.974 63.200 0.057 0.000 0.899 313 S HN 0.257 nan 8.310 nan 0.000 0.497 314 L N 4.066 125.403 121.223 0.192 0.000 2.664 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 314 L C 2.177 179.218 176.870 0.285 0.000 1.113 314 L CA 0.103 55.194 54.840 0.419 0.000 0.896 314 L CB -0.352 42.013 42.059 0.509 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.252 114.867 114.554 0.103 0.000 2.849 315 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 315 T C 1.739 176.395 174.700 -0.073 0.000 1.066 315 T CA 1.610 63.734 62.100 0.040 0.000 1.130 315 T CB -0.197 68.683 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.475 120.115 119.800 -0.268 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.264 175.387 176.000 -0.581 0.000 0.979 316 Q CA 0.850 56.361 55.803 -0.487 0.000 0.911 316 Q CB -0.526 27.808 28.738 -0.673 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.763 121.765 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.801 174.048 175.800 0.082 0.000 1.083 317 F CA -3.075 54.989 58.000 0.105 0.000 1.176 317 F CB 1.234 40.352 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.303 178.593 177.300 -0.017 0.000 1.153 318 P CA 1.957 65.013 63.100 -0.073 0.000 0.858 318 P CB 0.190 31.726 31.700 -0.273 0.000 0.789 319 H N -1.397 117.806 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.123 177.592 175.328 0.235 0.000 1.078 319 H CA 1.031 57.199 56.048 0.200 0.000 1.323 319 H CB -1.367 28.517 29.762 0.203 0.000 1.381 319 H HN 0.114 nan 8.280 nan 0.000 0.498 320 F N 1.950 122.058 119.950 0.263 0.000 2.134 320 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 320 F C 2.532 178.456 175.800 0.206 0.000 1.097 320 F CA 1.154 59.274 58.000 0.200 0.000 1.264 320 F CB -0.275 38.821 39.000 0.160 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.382 115.430 115.700 0.188 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.215 176.861 174.600 0.076 0.000 1.027 321 S CA 1.439 59.697 58.200 0.095 0.000 0.991 321 S CB -0.480 62.833 63.200 0.189 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.712 116.483 115.700 0.119 0.000 2.355 322 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 322 S C 2.021 176.706 174.600 0.142 0.000 1.031 322 S CA 1.140 59.444 58.200 0.172 0.000 0.993 322 S CB -0.529 62.775 63.200 0.173 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.720 121.658 119.914 0.039 0.000 2.427 323 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 323 V C 2.000 178.031 176.094 -0.105 0.000 1.051 323 V CA 1.603 63.882 62.300 -0.035 0.000 1.048 323 V CB -0.440 31.372 31.823 -0.018 0.000 0.666 323 V HN 0.356 nan 8.190 nan 0.000 0.456 324 V N 0.017 119.817 119.914 -0.190 0.000 2.343 324 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 324 V C 2.500 178.567 176.094 -0.045 0.000 1.051 324 V CA 2.297 64.484 62.300 -0.188 0.000 1.036 324 V CB -0.480 31.128 31.823 -0.359 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.119 121.387 121.223 0.075 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.427 179.338 176.870 0.067 0.000 1.094 325 L CA 1.965 56.921 54.840 0.194 0.000 0.763 325 L CB -1.151 41.138 42.059 0.384 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.147 108.592 108.800 -0.102 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.327 175.998 174.900 -0.382 0.000 1.188 326 G CA 0.943 45.694 45.100 -0.582 0.000 0.783 326 G HN 0.400 nan 8.290 nan 0.000 0.537 327 N N 0.998 119.555 118.700 -0.238 0.000 2.149 327 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 327 N C 2.314 177.653 175.510 -0.285 0.000 1.019 327 N CA 1.743 54.673 53.050 -0.201 0.000 0.857 327 N CB -0.314 38.092 38.487 -0.135 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.171 122.411 122.820 -0.398 0.000 1.969 328 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.479 0.000 1.169 328 A CA 1.671 53.306 52.037 -0.669 0.000 0.635 328 A CB -0.954 17.311 19.000 -1.225 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.636 121.988 122.820 -0.327 0.000 1.898 329 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 329 A C 2.351 179.815 177.584 -0.200 0.000 1.183 329 A CA 1.530 53.442 52.037 -0.209 0.000 0.622 329 A CB -1.182 17.731 19.000 -0.145 0.000 0.824 329 A HN 0.654 nan 8.150 nan 0.000 0.444 330 G N -0.540 108.120 108.800 -0.233 0.000 2.422 330 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 330 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 330 G C 1.149 175.953 174.900 -0.159 0.000 1.140 330 G CA 0.917 45.908 45.100 -0.183 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.791 121.904 121.223 -0.184 0.000 2.599 331 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 331 L C 2.001 178.781 176.870 -0.148 0.000 1.141 331 L CA 0.448 55.190 54.840 -0.163 0.000 0.877 331 L CB -0.560 41.389 42.059 -0.183 0.000 1.009 331 L HN 0.370 nan 8.230 nan 0.000 0.447 332 G N 0.625 109.334 108.800 -0.153 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.900 175.730 174.900 -0.117 0.000 1.047 332 G CA 0.759 45.790 45.100 -0.115 0.000 0.869 332 G HN 0.561 nan 8.290 nan 0.000 0.502 333 I N -2.754 117.698 120.570 -0.197 0.000 3.941 333 I HA 0.478 4.648 4.170 -0.000 0.000 0.321 333 I C 1.578 177.608 176.117 -0.145 0.000 1.284 333 I CA 0.252 61.444 61.300 -0.181 0.000 1.226 333 I CB -0.085 37.788 38.000 -0.212 0.000 1.045 333 I HN 0.425 nan 8.210 nan 0.000 0.420 334 M N 0.947 120.420 119.600 -0.212 0.000 2.513 334 M HA 0.805 5.285 4.480 -0.000 0.000 0.250 334 M C 0.496 176.854 176.300 0.095 0.000 1.145 334 M CA -0.122 55.164 55.300 -0.023 0.000 0.948 334 M CB 0.328 32.870 32.600 -0.096 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.190 110.110 108.800 0.199 0.000 3.307 335 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 335 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 335 G C -0.743 174.242 174.900 0.142 0.000 0.983 335 G CA -0.523 44.670 45.100 0.154 0.000 0.804 335 G HN 0.855 nan 8.290 nan 0.000 0.531 336 E N 1.650 121.931 120.200 0.136 0.000 2.028 336 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 336 E C -0.228 176.477 176.600 0.176 0.000 1.171 336 E CA -0.655 55.821 56.400 0.128 0.000 1.186 336 E CB 0.076 29.821 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.901 122.266 120.300 0.109 0.000 2.436 337 Y HA 0.065 4.615 4.550 -0.000 0.000 0.336 337 Y C 0.895 176.848 175.900 0.088 0.000 1.049 337 Y CA 0.049 58.228 58.100 0.130 0.000 1.294 337 Y CB 0.480 39.099 38.460 0.266 0.000 1.179 337 Y HN 0.178 nan 8.280 nan 0.000 0.520 338 R N 3.955 124.226 120.500 -0.382 0.000 2.391 338 R HA 0.122 4.462 4.340 -0.000 0.000 0.225 338 R C 0.526 176.537 176.300 -0.481 0.000 1.079 338 R CA 0.349 56.245 56.100 -0.340 0.000 1.147 338 R CB -0.251 29.924 30.300 -0.207 0.000 1.103 338 R HN 0.808 nan 8.270 nan 0.000 0.499 339 G N 0.339 108.651 108.800 -0.813 0.000 2.353 339 G HA2 0.224 4.184 3.960 -0.000 0.000 0.284 339 G HA3 0.224 4.184 3.960 -0.000 0.000 0.284 339 G C -0.437 174.382 174.900 -0.135 0.000 1.172 339 G CA -0.185 44.636 45.100 -0.466 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.325 118.816 114.554 -0.106 0.000 2.797 340 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 340 T C -2.252 172.392 174.700 -0.093 0.000 0.991 340 T CA -0.922 61.108 62.100 -0.118 0.000 0.979 340 T CB 2.035 70.835 68.868 -0.113 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.337 nan 4.420 nan 0.000 0.281 341 P C 0.452 177.712 177.300 -0.066 0.000 1.252 341 P CA -0.525 62.515 63.100 -0.100 0.000 0.778 341 P CB 1.412 32.978 31.700 -0.223 0.000 0.895 342 R N 1.489 121.980 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.941 177.243 176.300 0.004 0.000 1.100 342 R CA 0.760 56.849 56.100 -0.018 0.000 0.980 342 R CB 0.026 30.309 30.300 -0.028 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.870 119.595 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.133 175.695 175.510 0.087 0.000 0.971 343 N CA 0.017 53.121 53.050 0.091 0.000 0.938 343 N CB 1.850 40.452 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.481 122.314 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.677 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.719 57.560 55.803 0.063 0.000 0.840 344 Q CB 0.186 28.937 28.738 0.022 0.000 0.898 344 Q HN 0.589 nan 8.270 nan 0.000 0.430 345 D N -0.296 120.149 120.400 0.076 0.000 2.117 345 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 345 D C 1.843 178.160 176.300 0.028 0.000 0.987 345 D CA 1.028 55.057 54.000 0.048 0.000 0.829 345 D CB -0.014 40.798 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.063 121.175 121.223 0.026 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.496 179.395 176.870 0.049 0.000 1.086 346 L CA 0.731 55.562 54.840 -0.016 0.000 0.760 346 L CB -0.295 41.760 42.059 -0.007 0.000 0.910 346 L HN 0.047 nan 8.230 nan 0.000 0.437 347 Y N 0.796 121.089 120.300 -0.013 0.000 2.114 347 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 347 Y C 2.304 178.197 175.900 -0.011 0.000 1.143 347 Y CA 1.872 59.968 58.100 -0.007 0.000 1.135 347 Y CB -0.147 38.317 38.460 0.007 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.327 120.794 120.400 0.111 0.000 2.144 348 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.457 55.467 54.000 0.015 0.000 0.834 348 D CB -0.485 40.371 40.800 0.093 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.026 123.827 122.820 -0.033 0.000 1.930 349 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 349 A C 2.303 179.866 177.584 -0.035 0.000 1.175 349 A CA 1.859 53.878 52.037 -0.031 0.000 0.627 349 A CB -0.451 18.523 19.000 -0.043 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.482 122.290 122.820 -0.080 0.000 1.929 350 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 350 A C 2.135 179.650 177.584 -0.116 0.000 1.176 350 A CA 1.641 53.631 52.037 -0.078 0.000 0.628 350 A CB -0.360 18.575 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.046 120.205 120.400 -0.249 0.000 2.057 351 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 351 K C 2.172 178.686 176.600 -0.143 0.000 1.049 351 K CA 1.203 57.321 56.287 -0.281 0.000 0.931 351 K CB -0.295 31.945 32.500 -0.434 0.000 0.714 351 K HN 0.367 nan 8.250 nan 0.000 0.440 352 A N 0.336 123.105 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.077 179.656 177.584 -0.008 0.000 1.186 352 A CA 1.393 53.409 52.037 -0.036 0.000 0.620 352 A CB -0.878 18.118 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.508 120.757 120.300 -0.085 0.000 2.242 353 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 353 Y C 2.611 178.464 175.900 -0.078 0.000 1.137 353 Y CA 1.094 59.153 58.100 -0.069 0.000 1.181 353 Y CB -0.381 38.043 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.028 122.757 122.820 -0.059 0.000 1.969 354 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 354 A C 2.044 179.523 177.584 -0.175 0.000 1.169 354 A CA 1.774 53.732 52.037 -0.132 0.000 0.635 354 A CB -0.598 18.336 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.564 119.545 120.200 -0.152 0.000 2.150 355 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 355 E C 2.163 178.672 176.600 -0.152 0.000 0.985 355 E CA 1.075 57.395 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.539 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.048 119.726 119.800 -0.204 0.000 2.245 356 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 356 Q C 2.141 177.973 176.000 -0.279 0.000 0.955 356 Q CA 0.496 56.162 55.803 -0.228 0.000 0.870 356 Q CB 0.179 28.768 28.738 -0.248 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.915 121.925 121.223 -0.355 0.000 2.093 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 357 L C 1.893 178.657 176.870 -0.176 0.000 1.085 357 L CA 1.201 55.861 54.840 -0.300 0.000 0.755 357 L CB -0.177 41.704 42.059 -0.297 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.099 119.211 120.400 -0.150 0.000 2.522 358 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 358 K C 1.133 177.679 176.600 -0.090 0.000 1.026 358 K CA 0.559 56.781 56.287 -0.107 0.000 1.119 358 K CB 0.327 32.769 32.500 -0.097 0.000 0.856 358 K HN 0.090 nan 8.250 nan 0.000 0.513 359 E N 0.159 120.300 120.200 -0.098 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.119 176.678 176.600 -0.070 0.000 0.851 359 E CA 0.085 56.439 56.400 -0.077 0.000 1.059 359 E CB 0.404 30.058 29.700 -0.078 0.000 1.065 359 E HN 0.274 nan 8.360 nan 0.000 0.512 360 N N -0.150 118.500 118.700 -0.085 0.000 2.460 360 N HA 0.476 5.216 4.740 -0.000 0.000 0.296 360 N C -0.005 175.468 175.510 -0.061 0.000 1.319 360 N CA 0.736 53.744 53.050 -0.069 0.000 0.945 360 N CB 0.412 38.851 38.487 -0.080 0.000 1.096 360 N HN 0.084 nan 8.380 nan 0.000 0.538 361 G N -0.281 108.488 108.800 -0.052 0.000 2.344 361 G HA2 0.081 4.041 3.960 -0.000 0.000 0.252 361 G HA3 0.081 4.041 3.960 -0.000 0.000 0.252 361 G C -1.196 173.679 174.900 -0.042 0.000 1.415 361 G CA -0.730 44.340 45.100 -0.050 0.000 1.224 361 G HN 0.308 nan 8.290 nan 0.000 0.616 362 V N 3.667 123.558 119.914 -0.039 0.000 2.532 362 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 362 V C 0.936 176.981 176.094 -0.081 0.000 1.041 362 V CA -1.266 61.016 62.300 -0.031 0.000 0.926 362 V CB 1.718 33.541 31.823 0.000 0.000 0.992 362 V HN 0.588 nan 8.190 nan 0.000 0.457 363 I N 3.404 123.892 120.570 -0.136 0.000 2.471 363 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 363 I C 0.365 176.222 176.117 -0.434 0.000 1.079 363 I CA 0.176 61.258 61.300 -0.364 0.000 1.398 363 I CB 0.055 37.687 38.000 -0.614 0.000 1.403 363 I HN 0.631 nan 8.210 nan 0.000 0.530 364 N N 5.940 124.435 118.700 -0.341 0.000 2.558 364 N HA 0.144 4.884 4.740 -0.000 0.000 0.233 364 N C 0.357 175.730 175.510 -0.229 0.000 1.038 364 N CA -0.228 52.709 53.050 -0.189 0.000 0.934 364 N CB 0.280 38.714 38.487 -0.088 0.000 1.175 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.589 120.888 120.300 -0.003 0.000 2.509 365 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 365 Y C 2.363 178.261 175.900 -0.003 0.000 1.133 365 Y CA 0.747 58.846 58.100 -0.003 0.000 1.283 365 Y CB -0.004 38.454 38.460 -0.003 0.000 1.001 365 Y HN 0.569 nan 8.280 nan 0.000 0.555 366 S N -1.270 114.497 115.700 0.112 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.881 176.502 174.600 0.034 0.000 1.005 366 S CA 1.004 59.243 58.200 0.066 0.000 0.949 366 S CB -0.976 62.254 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.524 121.446 119.914 0.012 0.000 2.307 367 V HA 0.041 4.161 4.120 -0.000 0.000 0.245 367 V C 1.207 177.303 176.094 0.003 0.000 1.045 367 V CA 0.906 63.204 62.300 -0.004 0.000 1.024 367 V CB -0.995 30.812 31.823 -0.027 0.000 0.651 367 V HN 0.377 nan 8.190 nan 0.000 0.449 368 L N 0.802 122.032 121.223 0.011 0.000 2.439 368 L HA 0.139 4.479 4.340 -0.000 0.000 0.269 368 L C 0.293 177.181 176.870 0.030 0.000 1.179 368 L CA 0.440 55.292 54.840 0.020 0.000 0.828 368 L CB -0.185 41.894 42.059 0.034 0.000 1.106 368 L HN 0.134 nan 8.230 nan 0.000 0.467 369 D N 2.474 122.887 120.400 0.022 0.000 3.032 369 D HA 0.232 4.872 4.640 -0.000 0.000 0.241 369 D C -0.371 175.943 176.300 0.024 0.000 1.196 369 D CA 0.057 54.069 54.000 0.020 0.000 0.927 369 D CB -0.302 40.505 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.405 121.649 121.223 0.035 0.000 2.416 370 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 370 L C 1.464 178.347 176.870 0.022 0.000 1.161 370 L CA 0.062 54.923 54.840 0.035 0.000 0.845 370 L CB 0.867 42.959 42.059 0.054 0.000 1.119 370 L HN 0.155 nan 8.230 nan 0.000 0.464 371 T N 0.952 115.515 114.554 0.015 0.000 3.244 371 T HA 0.216 4.566 4.350 -0.000 0.000 0.186 371 T C 0.482 175.184 174.700 0.003 0.000 0.768 371 T CA 0.144 62.249 62.100 0.008 0.000 2.211 371 T CB -0.005 68.867 68.868 0.006 0.000 2.114 371 T HN 0.606 nan 8.240 nan 0.000 0.420 372 A N 1.932 124.751 122.820 -0.000 0.000 2.376 372 A HA 0.420 4.740 4.320 -0.000 0.000 0.298 372 A C -0.103 177.475 177.584 -0.010 0.000 1.271 372 A CA -0.237 51.796 52.037 -0.006 0.000 0.926 372 A CB -0.566 18.431 19.000 -0.006 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.716 121.905 120.200 -0.018 0.000 2.194 373 E HA 0.238 4.588 4.350 -0.000 0.000 0.284 373 E C 0.241 176.816 176.600 -0.042 0.000 1.035 373 E CA -0.014 56.366 56.400 -0.032 0.000 0.836 373 E CB 0.558 30.227 29.700 -0.050 0.000 1.070 373 E HN 0.737 nan 8.360 nan 0.000 0.401 374 E N 4.172 124.349 120.200 -0.039 0.000 2.758 374 E HA 0.095 4.445 4.350 -0.000 0.000 0.215 374 E C 0.754 177.328 176.600 -0.045 0.000 0.985 374 E CA 0.086 56.463 56.400 -0.038 0.000 1.102 374 E CB 0.398 30.085 29.700 -0.023 0.000 1.042 374 E HN 0.651 nan 8.360 nan 0.000 0.480 375 L N 0.609 121.794 121.223 -0.064 0.000 2.201 375 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 375 L C 1.885 178.700 176.870 -0.092 0.000 1.105 375 L CA 1.076 55.873 54.840 -0.070 0.000 0.775 375 L CB -0.133 41.876 42.059 -0.084 0.000 0.913 375 L HN 0.144 nan 8.230 nan 0.000 0.440 376 E N 0.427 120.558 120.200 -0.116 0.000 2.204 376 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 376 E C 2.233 178.797 176.600 -0.060 0.000 0.990 376 E CA 1.031 57.368 56.400 -0.104 0.000 0.821 376 E CB -0.117 29.518 29.700 -0.107 0.000 0.750 376 E HN 0.536 nan 8.360 nan 0.000 0.477 377 A N 0.945 123.737 122.820 -0.047 0.000 2.021 377 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 377 A C 1.389 178.960 177.584 -0.022 0.000 1.163 377 A CA 0.168 52.187 52.037 -0.030 0.000 0.676 377 A CB -0.130 18.854 19.000 -0.026 0.000 0.818 377 A HN 0.032 nan 8.150 nan 0.000 0.453 378 I N 0.000 120.557 120.570 -0.022 0.000 2.984 378 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 378 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 378 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494