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 3kcr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLIPILEKI PEVELPVKEI TFKEKLKWTG IVLVLYFIMG CIDVYTAGAQ DATA SEQUENCE IPAIFEFWQT ITASRIGTLI TLGIGPIVTA GIIMQLLVGS GIIQMDLSIP DATA SEQUENCE ENRALFQGCQ KLLSIIMCFV EAVLFVGAGA FGILTPLLAF LVIIQIAFGS DATA SEQUENCE IILIYLDEIV SKYGIGSGIG LFIAAGVSQT IFVGALGPEG YLWKFLNSLI DATA SEQUENCE QGVPNIEYIA PIIGTIIVFL MVVYAECMRR RIVVNYAKRQ QGRRVYAAQS DATA SEQUENCE THLPLKVVYV SNIPVILAAA LFANIQLWGL ALYRMGIPIL GHYEGGRAVD DATA SEQUENCE GIAYYLSTPY GLSSVISDPI HAIVYMIAMI ITCVMFGIFW VETTGLDPKS DATA SEQUENCE MAKRIKKSGA FVPGIRPGEQ TAKYIEHRLK RYIPPLTVMS SAFVGFLATI DATA SEQUENCE ANFIGALGGG TGVLLTVSIV YRMYEQLLRE KVSELHPAIA KL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 K N 0.433 120.838 120.400 0.008 0.000 1.740 3 K HA 0.471 4.790 4.320 -0.000 0.000 0.273 3 K C -0.261 176.343 176.600 0.007 0.000 0.796 3 K CA -0.440 55.852 56.287 0.009 0.000 0.535 3 K CB 0.357 32.863 32.500 0.010 0.000 2.513 3 K HN 0.515 nan 8.250 nan 0.000 0.873 4 L N 2.767 123.994 121.223 0.006 0.000 2.685 4 L HA 0.279 4.619 4.340 -0.000 0.000 0.233 4 L C 1.686 178.559 176.870 0.006 0.000 1.173 4 L CA -0.038 54.806 54.840 0.006 0.000 0.961 4 L CB -0.276 41.786 42.059 0.004 0.000 1.217 4 L HN 0.451 nan 8.230 nan 0.000 0.478 5 I N 0.226 120.799 120.570 0.006 0.000 2.147 5 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 5 I C -0.393 175.728 176.117 0.006 0.000 1.059 5 I CA 1.676 62.980 61.300 0.006 0.000 1.320 5 I CB -1.868 36.136 38.000 0.006 0.000 1.021 5 I HN 0.288 nan 8.210 nan 0.000 0.415 6 P HA -0.104 nan 4.420 nan 0.000 0.217 6 P C 1.750 179.053 177.300 0.005 0.000 1.150 6 P CA 1.351 64.453 63.100 0.005 0.000 0.832 6 P CB 0.018 31.721 31.700 0.004 0.000 0.787 7 I N -1.906 118.668 120.570 0.006 0.000 3.427 7 I HA 0.028 4.197 4.170 -0.000 0.000 0.288 7 I C 2.146 178.269 176.117 0.010 0.000 1.249 7 I CA 0.380 61.684 61.300 0.007 0.000 1.421 7 I CB -1.250 36.753 38.000 0.005 0.000 1.086 7 I HN -0.019 nan 8.210 nan 0.000 0.448 8 L N 1.066 122.295 121.223 0.009 0.000 2.046 8 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 8 L C 2.445 179.322 176.870 0.012 0.000 1.077 8 L CA 1.546 56.392 54.840 0.010 0.000 0.747 8 L CB -0.077 41.986 42.059 0.007 0.000 0.896 8 L HN 0.198 nan 8.230 nan 0.000 0.432 9 E N -0.545 119.660 120.200 0.009 0.000 2.160 9 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 9 E C 1.365 177.970 176.600 0.008 0.000 0.991 9 E CA 0.996 57.400 56.400 0.007 0.000 0.810 9 E CB 0.117 29.820 29.700 0.005 0.000 0.742 9 E HN 0.140 nan 8.360 nan 0.000 0.466 10 K N 0.196 120.603 120.400 0.011 0.000 2.410 10 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 10 K C -0.226 176.387 176.600 0.022 0.000 1.023 10 K CA -0.006 56.289 56.287 0.012 0.000 1.149 10 K CB 0.308 32.814 32.500 0.011 0.000 0.859 10 K HN 0.056 nan 8.250 nan 0.000 0.514 11 I N 2.329 122.916 120.570 0.027 0.000 2.441 11 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 11 I C -1.951 174.188 176.117 0.036 0.000 1.049 11 I CA -2.211 59.117 61.300 0.047 0.000 1.381 11 I CB 0.756 38.788 38.000 0.053 0.000 1.409 11 I HN -0.103 nan 8.210 nan 0.000 0.523 12 P HA 0.236 nan 4.420 nan 0.000 0.272 12 P C -0.884 176.404 177.300 -0.020 0.000 1.230 12 P CA -0.148 62.929 63.100 -0.038 0.000 0.788 12 P CB 0.654 32.259 31.700 -0.158 0.000 0.949 13 E N 0.155 120.325 120.200 -0.049 0.000 2.372 13 E HA 0.361 4.710 4.350 -0.000 0.000 0.279 13 E C -1.418 175.155 176.600 -0.045 0.000 0.946 13 E CA -0.769 55.620 56.400 -0.019 0.000 0.769 13 E CB 1.380 31.084 29.700 0.007 0.000 1.230 13 E HN -0.010 nan 8.360 nan 0.000 0.442 14 V N 2.638 122.537 119.914 -0.026 0.000 2.740 14 V HA 0.073 4.193 4.120 -0.000 0.000 0.303 14 V C 0.387 176.488 176.094 0.013 0.000 1.054 14 V CA 0.237 62.525 62.300 -0.020 0.000 1.106 14 V CB 1.118 32.947 31.823 0.009 0.000 0.957 14 V HN 0.664 nan 8.190 nan 0.000 0.486 15 E N 4.621 124.836 120.200 0.024 0.000 2.046 15 E HA 0.412 4.761 4.350 -0.000 0.000 0.279 15 E C -0.586 176.068 176.600 0.090 0.000 0.989 15 E CA -0.626 55.793 56.400 0.033 0.000 0.798 15 E CB 0.603 30.309 29.700 0.010 0.000 1.086 15 E HN 0.625 nan 8.360 nan 0.000 0.399 16 L N 3.576 124.815 121.223 0.027 0.000 2.326 16 L HA 0.693 5.032 4.340 -0.000 0.000 0.278 16 L C -2.102 174.730 176.870 -0.063 0.000 1.092 16 L CA -1.694 53.114 54.840 -0.054 0.000 0.810 16 L CB 0.301 42.301 42.059 -0.098 0.000 1.153 16 L HN 0.346 nan 8.230 nan 0.000 0.439 17 P HA 0.332 nan 4.420 nan 0.000 0.281 17 P C 0.105 177.358 177.300 -0.077 0.000 1.281 17 P CA -0.685 62.378 63.100 -0.061 0.000 0.811 17 P CB 2.422 34.090 31.700 -0.053 0.000 1.154 18 V N -1.719 118.169 119.914 -0.043 0.000 3.635 18 V HA 0.073 4.193 4.120 -0.000 0.000 0.266 18 V C 1.018 177.093 176.094 -0.031 0.000 1.316 18 V CA 0.379 62.654 62.300 -0.040 0.000 1.060 18 V CB -0.408 31.399 31.823 -0.027 0.000 0.820 18 V HN 0.441 nan 8.190 nan 0.000 0.447 19 K N 1.751 122.141 120.400 -0.017 0.000 2.276 19 K HA 0.136 4.456 4.320 -0.000 0.000 0.259 19 K C 0.391 176.990 176.600 -0.003 0.000 1.001 19 K CA -0.032 56.255 56.287 -0.000 0.000 0.927 19 K CB 0.577 33.091 32.500 0.023 0.000 0.969 19 K HN 0.394 nan 8.250 nan 0.000 0.490 20 E N 1.788 121.994 120.200 0.010 0.000 2.465 20 E HA -0.026 4.324 4.350 -0.000 0.000 0.260 20 E C -0.660 175.963 176.600 0.038 0.000 0.980 20 E CA 0.136 56.545 56.400 0.016 0.000 0.927 20 E CB 0.284 29.996 29.700 0.021 0.000 0.934 20 E HN 0.296 nan 8.360 nan 0.000 0.459 21 I N 5.140 125.730 120.570 0.034 0.000 2.382 21 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 21 I C 0.588 176.749 176.117 0.073 0.000 1.007 21 I CA -0.819 60.527 61.300 0.077 0.000 1.142 21 I CB 1.502 39.543 38.000 0.068 0.000 1.289 21 I HN 0.557 nan 8.210 nan 0.000 0.453 22 T N 1.700 116.298 114.554 0.073 0.000 2.813 22 T HA 0.049 4.399 4.350 -0.000 0.000 0.297 22 T C 0.979 175.739 174.700 0.099 0.000 1.036 22 T CA -0.321 61.822 62.100 0.071 0.000 1.044 22 T CB 0.948 69.837 68.868 0.035 0.000 0.993 22 T HN 0.462 nan 8.240 nan 0.000 0.535 23 F N 1.555 121.509 119.950 0.008 0.000 2.171 23 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 23 F C 2.083 177.886 175.800 0.004 0.000 1.090 23 F CA 1.160 59.162 58.000 0.002 0.000 1.293 23 F CB -0.748 38.246 39.000 -0.011 0.000 1.013 23 F HN 0.615 nan 8.300 nan 0.000 0.486 24 K N -0.118 120.016 120.400 -0.444 0.000 2.057 24 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 24 K C 2.027 178.442 176.600 -0.308 0.000 1.049 24 K CA 1.670 57.654 56.287 -0.506 0.000 0.931 24 K CB -0.326 32.007 32.500 -0.279 0.000 0.714 24 K HN 0.210 nan 8.250 nan 0.000 0.440 25 E N 1.663 121.777 120.200 -0.145 0.000 2.047 25 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 25 E C 1.573 178.204 176.600 0.051 0.000 0.987 25 E CA 1.564 57.924 56.400 -0.066 0.000 0.799 25 E CB 0.108 29.841 29.700 0.056 0.000 0.752 25 E HN 0.136 nan 8.360 nan 0.000 0.449 26 K N 0.010 120.476 120.400 0.110 0.000 2.063 26 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 26 K C 2.318 178.986 176.600 0.114 0.000 1.048 26 K CA 1.392 57.789 56.287 0.183 0.000 0.928 26 K CB -0.302 32.294 32.500 0.159 0.000 0.713 26 K HN 0.180 nan 8.250 nan 0.000 0.442 27 L N 1.489 122.683 121.223 -0.048 0.000 2.027 27 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 27 L C 2.170 179.003 176.870 -0.063 0.000 1.074 27 L CA 1.577 56.369 54.840 -0.081 0.000 0.745 27 L CB -0.077 41.832 42.059 -0.251 0.000 0.898 27 L HN 0.060 nan 8.230 nan 0.000 0.433 28 K N -1.022 119.297 120.400 -0.135 0.000 2.063 28 K HA -0.235 4.084 4.320 -0.000 0.000 0.208 28 K C 1.854 178.374 176.600 -0.133 0.000 1.048 28 K CA 2.223 58.406 56.287 -0.174 0.000 0.928 28 K CB -0.353 31.979 32.500 -0.280 0.000 0.713 28 K HN 0.407 nan 8.250 nan 0.000 0.442 29 W N 0.923 122.218 121.300 -0.008 0.000 2.363 29 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 29 W C 2.353 178.881 176.519 0.015 0.000 1.212 29 W CA 1.010 58.367 57.345 0.019 0.000 1.260 29 W CB -0.245 29.263 29.460 0.080 0.000 1.131 29 W HN 0.082 nan 8.180 nan 0.000 0.530 30 T N -0.746 113.953 114.554 0.242 0.000 2.746 30 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 30 T C 1.905 176.661 174.700 0.093 0.000 1.039 30 T CA 1.524 63.700 62.100 0.126 0.000 1.142 30 T CB -0.960 67.943 68.868 0.058 0.000 0.866 30 T HN 0.353 nan 8.240 nan 0.000 0.444 31 G N 1.046 109.886 108.800 0.067 0.000 2.422 31 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.218 31 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.218 31 G C 1.529 176.477 174.900 0.079 0.000 1.140 31 G CA 0.405 45.539 45.100 0.057 0.000 0.775 31 G HN 0.436 nan 8.290 nan 0.000 0.545 32 I N 0.773 121.392 120.570 0.082 0.000 2.226 32 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 32 I C 2.738 178.953 176.117 0.164 0.000 1.100 32 I CA 0.846 62.209 61.300 0.105 0.000 1.374 32 I CB -0.113 37.929 38.000 0.070 0.000 1.057 32 I HN 0.044 nan 8.210 nan 0.000 0.413 33 V N 0.291 120.324 119.914 0.198 0.000 2.343 33 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 33 V C 2.433 178.647 176.094 0.201 0.000 1.051 33 V CA 1.761 64.184 62.300 0.205 0.000 1.036 33 V CB -0.879 31.056 31.823 0.187 0.000 0.654 33 V HN 0.478 nan 8.190 nan 0.000 0.451 34 L N -0.035 121.269 121.223 0.135 0.000 2.042 34 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 34 L C 2.295 179.274 176.870 0.181 0.000 1.076 34 L CA 1.924 56.824 54.840 0.100 0.000 0.749 34 L CB -0.448 41.675 42.059 0.106 0.000 0.893 34 L HN 0.133 nan 8.230 nan 0.000 0.432 35 V N -0.781 119.262 119.914 0.215 0.000 2.407 35 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 35 V C 2.486 178.708 176.094 0.213 0.000 1.041 35 V CA 1.537 63.988 62.300 0.252 0.000 1.040 35 V CB -0.397 31.528 31.823 0.169 0.000 0.671 35 V HN 0.401 nan 8.190 nan 0.000 0.455 36 L N -0.990 120.339 121.223 0.176 0.000 2.079 36 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 36 L C 2.456 179.407 176.870 0.135 0.000 1.081 36 L CA 2.008 56.937 54.840 0.148 0.000 0.752 36 L CB -0.740 41.411 42.059 0.153 0.000 0.896 36 L HN 0.432 nan 8.230 nan 0.000 0.433 37 Y N 0.267 120.577 120.300 0.016 0.000 2.114 37 Y HA -0.283 4.266 4.550 -0.000 0.000 0.284 37 Y C 2.280 178.143 175.900 -0.061 0.000 1.143 37 Y CA 1.531 59.575 58.100 -0.095 0.000 1.135 37 Y CB -0.597 37.785 38.460 -0.130 0.000 0.980 37 Y HN -0.028 nan 8.280 nan 0.000 0.499 38 F N -0.448 119.501 119.950 -0.001 0.000 2.234 38 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 38 F C 2.337 178.078 175.800 -0.098 0.000 1.087 38 F CA 0.492 58.437 58.000 -0.092 0.000 1.340 38 F CB -0.229 38.801 39.000 0.050 0.000 1.031 38 F HN 0.102 nan 8.300 nan 0.000 0.500 39 I N 0.074 120.728 120.570 0.140 0.000 2.163 39 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 39 I C 2.184 178.306 176.117 0.009 0.000 1.085 39 I CA 1.914 63.256 61.300 0.070 0.000 1.347 39 I CB -0.870 37.173 38.000 0.072 0.000 1.044 39 I HN 0.240 nan 8.210 nan 0.000 0.408 40 M N 0.046 119.618 119.600 -0.047 0.000 2.476 40 M HA -0.030 4.449 4.480 -0.000 0.000 0.262 40 M C 1.949 178.181 176.300 -0.112 0.000 1.079 40 M CA 1.179 56.433 55.300 -0.076 0.000 1.104 40 M CB -0.527 32.003 32.600 -0.115 0.000 1.409 40 M HN 0.226 nan 8.290 nan 0.000 0.467 41 G N -1.315 107.392 108.800 -0.154 0.000 2.848 41 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 41 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 41 G C 0.947 175.827 174.900 -0.034 0.000 1.152 41 G CA 0.307 45.334 45.100 -0.122 0.000 0.789 41 G HN 0.515 nan 8.290 nan 0.000 0.531 42 C N 0.338 119.630 119.300 -0.014 0.000 3.642 42 C HA 0.489 4.948 4.460 -0.000 0.000 0.305 42 C C -0.034 174.960 174.990 0.007 0.000 1.492 42 C CA -0.889 58.131 59.018 0.004 0.000 1.809 42 C CB -0.216 27.531 27.740 0.012 0.000 2.639 42 C HN 0.184 nan 8.230 nan 0.000 0.672 43 I N 2.010 122.583 120.570 0.005 0.000 2.406 43 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 43 I C -0.868 175.260 176.117 0.019 0.000 0.999 43 I CA -0.100 61.209 61.300 0.014 0.000 1.124 43 I CB 1.103 39.112 38.000 0.015 0.000 1.289 43 I HN 0.040 nan 8.210 nan 0.000 0.441 44 D N 4.294 124.711 120.400 0.030 0.000 2.225 44 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 44 D C 0.082 176.407 176.300 0.043 0.000 1.052 44 D CA -0.184 53.842 54.000 0.044 0.000 0.909 44 D CB 1.824 42.653 40.800 0.049 0.000 1.186 44 D HN 0.308 nan 8.370 nan 0.000 0.431 45 V N 0.534 120.475 119.914 0.045 0.000 2.872 45 V HA -0.013 4.107 4.120 -0.000 0.000 0.307 45 V C 0.141 176.228 176.094 -0.012 0.000 1.072 45 V CA -0.566 61.739 62.300 0.009 0.000 1.148 45 V CB -0.143 31.647 31.823 -0.055 0.000 0.954 45 V HN 0.437 nan 8.190 nan 0.000 0.490 46 Y N 3.573 123.829 120.300 -0.073 0.000 2.697 46 Y HA 0.441 4.991 4.550 -0.000 0.000 0.349 46 Y C 0.318 176.150 175.900 -0.113 0.000 1.120 46 Y CA 0.491 58.548 58.100 -0.072 0.000 1.468 46 Y CB -0.456 37.968 38.460 -0.060 0.000 1.182 46 Y HN 0.943 nan 8.280 nan 0.000 0.525 47 T N 5.637 119.780 114.554 -0.684 0.000 3.032 47 T HA 0.502 4.852 4.350 -0.000 0.000 0.312 47 T C 0.668 175.026 174.700 -0.569 0.000 1.078 47 T CA -0.213 61.505 62.100 -0.637 0.000 1.028 47 T CB 1.635 70.262 68.868 -0.401 0.000 1.091 47 T HN 0.639 nan 8.240 nan 0.000 0.457 48 A N 2.249 124.750 122.820 -0.531 0.000 1.898 48 A HA 0.342 4.661 4.320 -0.000 0.000 0.216 48 A C 1.615 179.106 177.584 -0.156 0.000 1.181 48 A CA 1.023 52.889 52.037 -0.284 0.000 0.620 48 A CB -0.858 18.033 19.000 -0.182 0.000 0.819 48 A HN 0.962 nan 8.150 nan 0.000 0.442 49 G N -0.550 108.170 108.800 -0.133 0.000 2.367 49 G HA2 0.400 4.360 3.960 -0.000 0.000 0.282 49 G HA3 0.400 4.360 3.960 -0.000 0.000 0.282 49 G C 0.813 175.694 174.900 -0.032 0.000 1.140 49 G CA 0.269 45.334 45.100 -0.058 0.000 1.088 49 G HN 0.642 nan 8.290 nan 0.000 0.431 50 A N 3.015 125.822 122.820 -0.021 0.000 2.067 50 A HA 0.122 4.441 4.320 -0.000 0.000 0.217 50 A C 1.471 179.067 177.584 0.022 0.000 1.156 50 A CA 0.444 52.480 52.037 -0.000 0.000 0.683 50 A CB -0.046 18.950 19.000 -0.007 0.000 0.808 50 A HN 0.628 nan 8.150 nan 0.000 0.455 51 Q N -0.257 119.554 119.800 0.019 0.000 2.330 51 Q HA 0.545 4.884 4.340 -0.000 0.000 0.279 51 Q C -0.689 175.334 176.000 0.038 0.000 1.024 51 Q CA 1.043 56.857 55.803 0.019 0.000 0.900 51 Q CB 0.605 29.352 28.738 0.013 0.000 1.221 51 Q HN 0.505 nan 8.270 nan 0.000 0.396 52 I N 3.179 123.748 120.570 -0.002 0.000 2.644 52 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 52 I C -2.393 173.674 176.117 -0.084 0.000 1.180 52 I CA -2.253 59.012 61.300 -0.058 0.000 1.040 52 I CB 2.584 40.512 38.000 -0.121 0.000 1.255 52 I HN 0.544 nan 8.210 nan 0.000 0.422 53 P HA 0.461 nan 4.420 nan 0.000 0.284 53 P C 0.163 177.403 177.300 -0.100 0.000 1.432 53 P CA 0.133 63.190 63.100 -0.071 0.000 0.929 53 P CB 1.185 32.859 31.700 -0.043 0.000 1.158 54 A N 4.477 127.256 122.820 -0.067 0.000 5.778 54 A HA -0.221 4.099 4.320 -0.000 0.000 0.313 54 A C 0.345 177.855 177.584 -0.123 0.000 1.849 54 A CA 1.571 53.575 52.037 -0.054 0.000 0.746 54 A CB -2.183 16.821 19.000 0.006 0.000 1.308 54 A HN 0.705 nan 8.150 nan 0.000 0.397 55 I N -4.970 115.552 120.570 -0.080 0.000 3.239 55 I HA 0.782 4.951 4.170 -0.000 0.000 0.314 55 I C -0.414 175.695 176.117 -0.013 0.000 1.126 55 I CA -1.111 60.107 61.300 -0.137 0.000 0.973 55 I CB 2.115 40.096 38.000 -0.032 0.000 1.252 55 I HN 0.578 nan 8.210 nan 0.000 0.463 56 F N 2.326 122.220 119.950 -0.094 0.000 2.334 56 F HA 0.238 4.764 4.527 -0.000 0.000 0.367 56 F C 1.541 177.228 175.800 -0.187 0.000 1.115 56 F CA -0.725 57.147 58.000 -0.214 0.000 1.116 56 F CB 1.138 39.788 39.000 -0.584 0.000 1.230 56 F HN 0.693 nan 8.300 nan 0.000 0.484 57 E N 5.365 125.685 120.200 0.200 0.000 2.150 57 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 57 E C 1.618 178.406 176.600 0.314 0.000 0.985 57 E CA 1.543 58.071 56.400 0.213 0.000 0.814 57 E CB -0.445 29.344 29.700 0.148 0.000 0.752 57 E HN 0.652 nan 8.360 nan 0.000 0.466 58 F N -0.533 119.679 119.950 0.437 0.000 2.098 58 F HA 0.056 4.583 4.527 -0.000 0.000 0.294 58 F C 2.680 178.736 175.800 0.428 0.000 1.107 58 F CA 0.751 59.019 58.000 0.448 0.000 1.234 58 F CB -1.384 37.828 39.000 0.353 0.000 1.002 58 F HN 0.007 nan 8.300 nan 0.000 0.472 59 W N 2.365 123.333 121.300 -0.553 0.000 2.358 59 W HA -0.195 4.465 4.660 -0.000 0.000 0.303 59 W C 2.068 178.615 176.519 0.046 0.000 1.208 59 W CA 2.264 59.503 57.345 -0.177 0.000 1.274 59 W CB -0.488 28.820 29.460 -0.255 0.000 1.138 59 W HN 0.256 nan 8.180 nan 0.000 0.515 60 Q N -0.214 119.659 119.800 0.122 0.000 2.181 60 Q HA -0.176 4.164 4.340 -0.000 0.000 0.205 60 Q C 2.078 178.078 176.000 -0.001 0.000 0.980 60 Q CA 2.426 58.265 55.803 0.060 0.000 0.862 60 Q CB -0.552 28.274 28.738 0.146 0.000 0.905 60 Q HN 0.162 nan 8.270 nan 0.000 0.429 61 T N 0.942 115.519 114.554 0.038 0.000 2.701 61 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 61 T C 1.814 176.493 174.700 -0.035 0.000 1.040 61 T CA 1.212 63.329 62.100 0.028 0.000 1.147 61 T CB -0.136 68.747 68.868 0.025 0.000 0.865 61 T HN 0.133 nan 8.240 nan 0.000 0.426 62 I N 1.332 121.851 120.570 -0.084 0.000 2.353 62 I HA -0.071 4.098 4.170 -0.000 0.000 0.248 62 I C 2.584 178.587 176.117 -0.191 0.000 1.119 62 I CA 1.137 62.365 61.300 -0.119 0.000 1.417 62 I CB -0.905 37.031 38.000 -0.105 0.000 1.078 62 I HN 0.161 nan 8.210 nan 0.000 0.421 63 T N 0.498 114.846 114.554 -0.345 0.000 2.995 63 T HA 0.124 4.474 4.350 -0.000 0.000 0.269 63 T C 1.205 175.785 174.700 -0.199 0.000 1.091 63 T CA 0.861 62.692 62.100 -0.449 0.000 1.128 63 T CB -0.371 67.915 68.868 -0.969 0.000 0.891 63 T HN 0.511 nan 8.240 nan 0.000 0.492 64 A N 1.649 124.419 122.820 -0.083 0.000 2.667 64 A HA -0.079 4.240 4.320 -0.000 0.000 0.298 64 A C 0.760 178.406 177.584 0.104 0.000 1.483 64 A CA 0.528 52.607 52.037 0.070 0.000 0.738 64 A CB -2.138 16.920 19.000 0.097 0.000 1.067 64 A HN 0.789 nan 8.150 nan 0.000 0.451 65 S N -1.706 114.009 115.700 0.025 0.000 2.634 65 S HA 0.905 5.375 4.470 -0.000 0.000 0.296 65 S C -0.525 174.102 174.600 0.044 0.000 1.104 65 S CA -0.715 57.494 58.200 0.015 0.000 0.920 65 S CB 1.953 65.169 63.200 0.026 0.000 1.111 65 S HN 1.193 nan 8.310 nan 0.000 0.493 66 R N 0.871 121.379 120.500 0.014 0.000 2.473 66 R HA 0.552 4.892 4.340 -0.000 0.000 0.303 66 R C -1.073 175.235 176.300 0.014 0.000 1.002 66 R CA -0.559 55.556 56.100 0.026 0.000 0.884 66 R CB 0.506 30.806 30.300 0.000 0.000 1.173 66 R HN 0.809 nan 8.270 nan 0.000 0.464 67 I N 3.606 124.193 120.570 0.028 0.000 2.752 67 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 67 I C 1.320 177.405 176.117 -0.054 0.000 1.188 67 I CA 1.346 62.630 61.300 -0.027 0.000 1.427 67 I CB 0.956 38.933 38.000 -0.038 0.000 1.365 67 I HN 0.998 nan 8.210 nan 0.000 0.585 68 G N 3.267 112.042 108.800 -0.041 0.000 2.179 68 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 68 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 68 G C 0.280 175.261 174.900 0.135 0.000 0.977 68 G CA 0.381 45.536 45.100 0.092 0.000 0.641 68 G HN 0.853 nan 8.290 nan 0.000 0.533 69 T N -2.677 111.917 114.554 0.067 0.000 2.876 69 T HA 0.706 5.055 4.350 -0.000 0.000 0.277 69 T C 1.514 176.232 174.700 0.029 0.000 0.997 69 T CA -0.036 62.085 62.100 0.034 0.000 0.966 69 T CB 1.051 69.913 68.868 -0.011 0.000 1.312 69 T HN 0.204 nan 8.240 nan 0.000 0.598 70 L N 0.194 121.416 121.223 -0.001 0.000 2.083 70 L HA 0.218 4.557 4.340 -0.000 0.000 0.209 70 L C 1.663 178.510 176.870 -0.038 0.000 1.083 70 L CA 1.500 56.335 54.840 -0.008 0.000 0.752 70 L CB -0.791 41.264 42.059 -0.006 0.000 0.899 70 L HN 0.738 nan 8.230 nan 0.000 0.433 71 I N -4.660 115.867 120.570 -0.072 0.000 2.541 71 I HA 0.189 4.359 4.170 -0.000 0.000 0.295 71 I C 1.029 177.097 176.117 -0.081 0.000 1.137 71 I CA -0.114 61.126 61.300 -0.101 0.000 1.256 71 I CB -0.303 37.601 38.000 -0.160 0.000 1.648 71 I HN -0.136 nan 8.210 nan 0.000 0.570 72 T N 1.625 116.134 114.554 -0.076 0.000 2.788 72 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 72 T C 1.491 176.076 174.700 -0.192 0.000 1.044 72 T CA 1.520 63.543 62.100 -0.128 0.000 1.139 72 T CB -0.004 68.779 68.868 -0.141 0.000 0.867 72 T HN 0.451 nan 8.240 nan 0.000 0.454 73 L N -0.194 120.931 121.223 -0.164 0.000 2.513 73 L HA 0.385 4.724 4.340 -0.000 0.000 0.222 73 L C 1.552 178.430 176.870 0.013 0.000 1.096 73 L CA 0.882 55.664 54.840 -0.097 0.000 0.857 73 L CB -0.819 41.150 42.059 -0.151 0.000 1.026 73 L HN 0.387 nan 8.230 nan 0.000 0.469 74 G N 0.354 109.120 108.800 -0.057 0.000 2.627 74 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.312 74 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.312 74 G C 0.871 175.710 174.900 -0.102 0.000 1.299 74 G CA 0.338 45.389 45.100 -0.081 0.000 0.989 74 G HN 0.103 nan 8.290 nan 0.000 0.547 75 I N 2.982 123.492 120.570 -0.102 0.000 3.793 75 I HA 0.128 4.297 4.170 -0.000 0.000 0.315 75 I C 2.813 178.887 176.117 -0.072 0.000 1.275 75 I CA 1.334 62.589 61.300 -0.075 0.000 1.214 75 I CB -1.465 36.521 38.000 -0.023 0.000 1.018 75 I HN 0.668 nan 8.210 nan 0.000 0.439 76 G N 3.280 112.019 108.800 -0.102 0.000 2.631 76 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 76 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 76 G C -0.443 174.508 174.900 0.085 0.000 1.214 76 G CA 0.991 46.047 45.100 -0.074 0.000 0.785 76 G HN 0.277 nan 8.290 nan 0.000 0.596 77 P HA 0.010 nan 4.420 nan 0.000 0.217 77 P C 1.981 179.319 177.300 0.064 0.000 1.150 77 P CA 0.751 63.920 63.100 0.114 0.000 0.832 77 P CB -0.087 31.648 31.700 0.059 0.000 0.787 78 I N -1.525 119.056 120.570 0.018 0.000 2.226 78 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 78 I C 2.112 178.235 176.117 0.010 0.000 1.100 78 I CA 1.265 62.567 61.300 0.004 0.000 1.374 78 I CB -0.962 37.034 38.000 -0.007 0.000 1.057 78 I HN -0.171 nan 8.210 nan 0.000 0.413 79 V N 0.720 120.635 119.914 0.002 0.000 2.307 79 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 79 V C 2.568 178.672 176.094 0.017 0.000 1.045 79 V CA 2.468 64.759 62.300 -0.015 0.000 1.024 79 V CB -1.096 30.692 31.823 -0.057 0.000 0.651 79 V HN 0.452 nan 8.190 nan 0.000 0.449 80 T N 0.624 115.225 114.554 0.080 0.000 2.720 80 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 80 T C 2.065 176.833 174.700 0.113 0.000 1.037 80 T CA 1.699 63.885 62.100 0.143 0.000 1.144 80 T CB -0.443 68.577 68.868 0.253 0.000 0.864 80 T HN 0.574 nan 8.240 nan 0.000 0.444 81 A N 1.375 124.244 122.820 0.081 0.000 1.898 81 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 81 A C 2.654 180.244 177.584 0.011 0.000 1.181 81 A CA 1.722 53.786 52.037 0.044 0.000 0.620 81 A CB -1.305 17.706 19.000 0.018 0.000 0.819 81 A HN 0.512 nan 8.150 nan 0.000 0.442 82 G N -0.128 108.677 108.800 0.009 0.000 2.432 82 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 82 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 82 G C 1.493 176.433 174.900 0.067 0.000 1.135 82 G CA 0.988 46.097 45.100 0.016 0.000 0.767 82 G HN 0.471 nan 8.290 nan 0.000 0.550 83 I N 0.523 121.130 120.570 0.061 0.000 2.099 83 I HA -0.213 3.956 4.170 -0.000 0.000 0.239 83 I C 2.662 178.916 176.117 0.229 0.000 1.066 83 I CA 1.189 62.584 61.300 0.159 0.000 1.324 83 I CB -0.184 37.902 38.000 0.143 0.000 1.037 83 I HN 0.151 nan 8.210 nan 0.000 0.401 84 I N -0.357 120.286 120.570 0.122 0.000 2.315 84 I HA -0.292 3.877 4.170 -0.000 0.000 0.248 84 I C 2.511 178.647 176.117 0.031 0.000 1.117 84 I CA 1.023 62.367 61.300 0.073 0.000 1.404 84 I CB -0.268 37.762 38.000 0.051 0.000 1.071 84 I HN 0.254 nan 8.210 nan 0.000 0.419 85 M N -0.151 119.448 119.600 -0.001 0.000 2.132 85 M HA -0.164 4.315 4.480 -0.000 0.000 0.263 85 M C 2.324 178.713 176.300 0.148 0.000 1.065 85 M CA 1.587 56.864 55.300 -0.038 0.000 1.122 85 M CB -1.038 31.320 32.600 -0.403 0.000 1.365 85 M HN 0.265 nan 8.290 nan 0.000 0.411 86 Q N 0.168 120.099 119.800 0.217 0.000 2.170 86 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 86 Q C 2.271 178.109 176.000 -0.269 0.000 0.976 86 Q CA 1.169 57.105 55.803 0.222 0.000 0.858 86 Q CB -0.504 28.539 28.738 0.508 0.000 0.907 86 Q HN 0.524 nan 8.270 nan 0.000 0.433 87 L N -0.182 120.917 121.223 -0.205 0.000 2.017 87 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 87 L C 2.309 178.886 176.870 -0.489 0.000 1.073 87 L CA 1.081 55.643 54.840 -0.463 0.000 0.745 87 L CB -0.283 41.730 42.059 -0.076 0.000 0.894 87 L HN 0.171 nan 8.230 nan 0.000 0.432 88 L N -1.865 119.231 121.223 -0.213 0.000 2.202 88 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 88 L C 2.122 178.927 176.870 -0.109 0.000 1.083 88 L CA 0.186 54.951 54.840 -0.125 0.000 0.790 88 L CB -0.006 42.030 42.059 -0.039 0.000 0.942 88 L HN 0.001 nan 8.230 nan 0.000 0.452 89 V N -0.533 119.345 119.914 -0.060 0.000 3.052 89 V HA 0.045 4.165 4.120 -0.000 0.000 0.254 89 V C 2.295 178.317 176.094 -0.121 0.000 1.100 89 V CA 1.408 63.698 62.300 -0.017 0.000 1.112 89 V CB -0.221 31.692 31.823 0.151 0.000 0.738 89 V HN 0.491 nan 8.190 nan 0.000 0.469 90 G N 0.408 109.031 108.800 -0.295 0.000 2.539 90 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 90 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 90 G C 1.711 176.506 174.900 -0.175 0.000 1.141 90 G CA 0.971 45.879 45.100 -0.320 0.000 0.806 90 G HN 0.609 nan 8.290 nan 0.000 0.533 91 S N -0.444 115.075 115.700 -0.301 0.000 2.461 91 S HA 0.313 4.783 4.470 -0.000 0.000 0.228 91 S C 1.921 176.530 174.600 0.016 0.000 1.005 91 S CA 1.063 59.265 58.200 0.003 0.000 0.942 91 S CB -0.101 63.081 63.200 -0.029 0.000 0.776 91 S HN 1.452 nan 8.310 nan 0.000 0.514 92 G N 1.121 109.903 108.800 -0.031 0.000 2.143 92 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 92 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 92 G C 0.529 175.421 174.900 -0.013 0.000 0.981 92 G CA 0.354 45.446 45.100 -0.014 0.000 0.665 92 G HN 0.529 nan 8.290 nan 0.000 0.528 93 I N 0.136 120.691 120.570 -0.024 0.000 2.202 93 I HA 0.046 4.216 4.170 -0.000 0.000 0.242 93 I C 1.428 177.539 176.117 -0.011 0.000 1.091 93 I CA 1.247 62.538 61.300 -0.016 0.000 1.368 93 I CB -0.073 37.914 38.000 -0.022 0.000 1.058 93 I HN 0.235 nan 8.210 nan 0.000 0.410 94 I N 1.088 121.650 120.570 -0.014 0.000 2.336 94 I HA 0.172 4.341 4.170 -0.000 0.000 0.292 94 I C -0.332 175.779 176.117 -0.009 0.000 0.991 94 I CA -0.350 60.949 61.300 -0.001 0.000 1.227 94 I CB 1.099 39.109 38.000 0.017 0.000 1.366 94 I HN 0.093 nan 8.210 nan 0.000 0.466 95 Q N 7.415 127.210 119.800 -0.008 0.000 2.398 95 Q HA 0.540 4.879 4.340 -0.000 0.000 0.251 95 Q C -0.930 175.060 176.000 -0.016 0.000 0.999 95 Q CA -0.222 55.571 55.803 -0.017 0.000 0.874 95 Q CB 1.723 30.452 28.738 -0.014 0.000 1.215 95 Q HN 0.589 nan 8.270 nan 0.000 0.470 96 M N 1.508 121.091 119.600 -0.028 0.000 2.456 96 M HA 0.341 4.821 4.480 -0.000 0.000 0.324 96 M C -0.854 175.406 176.300 -0.068 0.000 1.124 96 M CA -0.828 54.455 55.300 -0.029 0.000 0.959 96 M CB 1.813 34.411 32.600 -0.003 0.000 1.692 96 M HN 0.318 nan 8.290 nan 0.000 0.444 97 D N 2.881 123.246 120.400 -0.057 0.000 2.440 97 D HA 0.347 4.987 4.640 -0.000 0.000 0.239 97 D C -0.070 176.186 176.300 -0.073 0.000 1.084 97 D CA -0.297 53.660 54.000 -0.072 0.000 0.843 97 D CB 1.122 41.892 40.800 -0.049 0.000 1.097 97 D HN 0.609 nan 8.370 nan 0.000 0.531 98 L N 2.624 123.779 121.223 -0.113 0.000 2.629 98 L HA 0.042 4.381 4.340 -0.000 0.000 0.230 98 L C 2.067 178.891 176.870 -0.077 0.000 1.151 98 L CA -0.047 54.730 54.840 -0.106 0.000 0.924 98 L CB -0.291 41.650 42.059 -0.197 0.000 1.137 98 L HN 0.299 nan 8.230 nan 0.000 0.457 99 S N 1.081 116.741 115.700 -0.066 0.000 2.368 99 S HA -0.124 4.345 4.470 -0.000 0.000 0.225 99 S C 1.150 175.729 174.600 -0.035 0.000 1.030 99 S CA 0.293 58.462 58.200 -0.051 0.000 0.999 99 S CB -0.801 62.372 63.200 -0.044 0.000 0.844 99 S HN 0.463 nan 8.310 nan 0.000 0.459 100 I N 0.359 120.912 120.570 -0.027 0.000 2.752 100 I HA 0.221 4.390 4.170 -0.000 0.000 0.287 100 I C -2.100 174.010 176.117 -0.012 0.000 1.188 100 I CA -1.883 59.408 61.300 -0.016 0.000 1.427 100 I CB 0.008 38.001 38.000 -0.011 0.000 1.365 100 I HN -0.099 nan 8.210 nan 0.000 0.585 101 P HA -0.154 nan 4.420 nan 0.000 0.225 101 P C 1.301 178.606 177.300 0.008 0.000 1.148 101 P CA 1.080 64.180 63.100 -0.000 0.000 0.779 101 P CB 0.099 31.798 31.700 -0.002 0.000 0.780 102 E N 0.111 120.315 120.200 0.007 0.000 2.007 102 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 102 E C 1.384 177.998 176.600 0.024 0.000 0.999 102 E CA 1.328 57.736 56.400 0.013 0.000 0.811 102 E CB -0.357 29.348 29.700 0.008 0.000 0.762 102 E HN 0.072 nan 8.360 nan 0.000 0.450 103 N N 0.363 119.075 118.700 0.020 0.000 2.459 103 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 103 N C 1.654 177.201 175.510 0.062 0.000 1.046 103 N CA 0.498 53.571 53.050 0.037 0.000 0.904 103 N CB -0.247 38.248 38.487 0.012 0.000 0.964 103 N HN 0.185 nan 8.380 nan 0.000 0.444 104 R N 0.666 121.188 120.500 0.036 0.000 2.062 104 R HA 0.022 4.361 4.340 -0.000 0.000 0.231 104 R C 1.853 178.217 176.300 0.106 0.000 1.136 104 R CA 1.421 57.553 56.100 0.054 0.000 0.948 104 R CB -0.175 30.134 30.300 0.015 0.000 0.845 104 R HN 0.148 nan 8.270 nan 0.000 0.430 105 A N 0.567 123.427 122.820 0.067 0.000 1.969 105 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 105 A C 2.071 179.692 177.584 0.062 0.000 1.169 105 A CA 0.972 53.044 52.037 0.057 0.000 0.635 105 A CB -0.305 18.714 19.000 0.033 0.000 0.810 105 A HN 0.347 nan 8.150 nan 0.000 0.445 106 L N -2.306 118.961 121.223 0.073 0.000 2.341 106 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 106 L C 2.254 179.178 176.870 0.089 0.000 1.115 106 L CA 0.411 55.289 54.840 0.063 0.000 0.820 106 L CB -0.311 41.782 42.059 0.057 0.000 0.944 106 L HN 0.462 nan 8.230 nan 0.000 0.452 107 F N 1.320 121.262 119.950 -0.014 0.000 2.113 107 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 107 F C 2.676 178.474 175.800 -0.004 0.000 1.103 107 F CA 2.008 59.998 58.000 -0.016 0.000 1.248 107 F CB -0.059 38.923 39.000 -0.031 0.000 0.999 107 F HN 0.068 nan 8.300 nan 0.000 0.475 108 Q N 0.399 120.225 119.800 0.044 0.000 2.020 108 Q HA 0.034 4.374 4.340 -0.000 0.000 0.198 108 Q C 2.324 178.292 176.000 -0.054 0.000 0.974 108 Q CA 2.162 57.951 55.803 -0.023 0.000 0.829 108 Q CB -1.325 27.451 28.738 0.064 0.000 0.894 108 Q HN 0.348 nan 8.270 nan 0.000 0.433 109 G N -0.175 108.614 108.800 -0.018 0.000 2.422 109 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 109 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 109 G C 1.710 176.591 174.900 -0.033 0.000 1.140 109 G CA 0.825 45.916 45.100 -0.014 0.000 0.775 109 G HN 0.510 nan 8.290 nan 0.000 0.545 110 C N -0.313 118.952 119.300 -0.059 0.000 2.453 110 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 110 C C 2.719 177.648 174.990 -0.102 0.000 1.262 110 C CA 1.571 60.547 59.018 -0.071 0.000 1.718 110 C CB -0.731 26.963 27.740 -0.075 0.000 2.031 110 C HN 0.572 nan 8.230 nan 0.000 0.480 111 Q N 0.399 120.090 119.800 -0.182 0.000 2.124 111 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 111 Q C 2.331 178.274 176.000 -0.095 0.000 0.977 111 Q CA 1.770 57.459 55.803 -0.190 0.000 0.850 111 Q CB -0.224 28.325 28.738 -0.314 0.000 0.901 111 Q HN 0.696 nan 8.270 nan 0.000 0.429 112 K N 0.191 120.551 120.400 -0.065 0.000 2.063 112 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 112 K C 2.146 178.737 176.600 -0.016 0.000 1.048 112 K CA 1.081 57.352 56.287 -0.027 0.000 0.928 112 K CB -0.224 32.274 32.500 -0.002 0.000 0.713 112 K HN 0.280 nan 8.250 nan 0.000 0.442 113 L N 1.358 122.571 121.223 -0.016 0.000 2.017 113 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 113 L C 2.162 179.033 176.870 0.002 0.000 1.073 113 L CA 1.441 56.279 54.840 -0.002 0.000 0.745 113 L CB -0.699 41.358 42.059 -0.005 0.000 0.894 113 L HN 0.288 nan 8.230 nan 0.000 0.432 114 L N -0.180 121.039 121.223 -0.008 0.000 2.191 114 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 114 L C 2.767 179.649 176.870 0.020 0.000 1.103 114 L CA 1.802 56.647 54.840 0.009 0.000 0.769 114 L CB -0.623 41.432 42.059 -0.008 0.000 0.908 114 L HN 0.296 nan 8.230 nan 0.000 0.438 115 S N -0.543 115.156 115.700 -0.000 0.000 2.359 115 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 115 S C 2.013 176.614 174.600 0.001 0.000 1.035 115 S CA 1.765 59.965 58.200 -0.001 0.000 1.018 115 S CB -0.360 62.825 63.200 -0.025 0.000 0.876 115 S HN 0.516 nan 8.310 nan 0.000 0.448 116 I N 1.033 121.601 120.570 -0.002 0.000 2.286 116 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 116 I C 2.130 178.294 176.117 0.078 0.000 1.115 116 I CA 1.091 62.400 61.300 0.014 0.000 1.392 116 I CB -0.359 37.644 38.000 0.006 0.000 1.065 116 I HN 0.326 nan 8.210 nan 0.000 0.418 117 I N 0.067 120.679 120.570 0.071 0.000 2.179 117 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 117 I C 2.488 178.681 176.117 0.127 0.000 1.088 117 I CA 1.155 62.513 61.300 0.096 0.000 1.357 117 I CB -0.260 37.784 38.000 0.074 0.000 1.051 117 I HN 0.214 nan 8.210 nan 0.000 0.409 118 M N -0.109 119.558 119.600 0.113 0.000 2.213 118 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 118 M C 2.525 178.887 176.300 0.102 0.000 1.062 118 M CA 1.421 56.801 55.300 0.133 0.000 1.105 118 M CB -1.817 30.872 32.600 0.148 0.000 1.385 118 M HN 0.370 nan 8.290 nan 0.000 0.417 119 C N -0.138 119.198 119.300 0.060 0.000 2.398 119 C HA -0.196 4.263 4.460 -0.000 0.000 0.276 119 C C 2.682 177.600 174.990 -0.119 0.000 1.222 119 C CA 0.819 59.818 59.018 -0.031 0.000 1.746 119 C CB -1.344 26.348 27.740 -0.082 0.000 2.039 119 C HN 0.400 nan 8.230 nan 0.000 0.470 120 F N 0.103 120.051 119.950 -0.005 0.000 2.270 120 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 120 F C 2.303 178.099 175.800 -0.006 0.000 1.087 120 F CA 1.003 58.998 58.000 -0.008 0.000 1.365 120 F CB -0.579 38.408 39.000 -0.022 0.000 1.056 120 F HN -0.044 nan 8.300 nan 0.000 0.506 121 V N 0.029 120.038 119.914 0.158 0.000 2.295 121 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 121 V C 2.291 178.383 176.094 -0.004 0.000 1.049 121 V CA 1.837 64.182 62.300 0.075 0.000 1.024 121 V CB -0.469 31.414 31.823 0.100 0.000 0.648 121 V HN 0.243 nan 8.190 nan 0.000 0.447 122 E N 0.411 120.632 120.200 0.035 0.000 2.110 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 122 E C 2.348 178.964 176.600 0.026 0.000 0.988 122 E CA 1.487 57.914 56.400 0.045 0.000 0.804 122 E CB -0.569 29.231 29.700 0.167 0.000 0.745 122 E HN 0.588 nan 8.360 nan 0.000 0.458 123 A N 1.186 123.979 122.820 -0.045 0.000 1.877 123 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 123 A C 2.641 180.242 177.584 0.028 0.000 1.186 123 A CA 1.542 53.534 52.037 -0.076 0.000 0.620 123 A CB -0.679 18.144 19.000 -0.294 0.000 0.822 123 A HN 0.139 nan 8.150 nan 0.000 0.443 124 V N -0.475 119.457 119.914 0.029 0.000 2.358 124 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 124 V C 2.475 178.579 176.094 0.018 0.000 1.047 124 V CA 1.825 64.154 62.300 0.048 0.000 1.035 124 V CB -0.771 31.080 31.823 0.047 0.000 0.658 124 V HN 0.549 nan 8.190 nan 0.000 0.452 125 L N -0.885 120.308 121.223 -0.050 0.000 2.083 125 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 125 L C 2.131 178.959 176.870 -0.070 0.000 1.083 125 L CA 1.938 56.689 54.840 -0.149 0.000 0.752 125 L CB -0.634 41.221 42.059 -0.340 0.000 0.899 125 L HN 0.243 nan 8.230 nan 0.000 0.433 126 F N -1.427 118.448 119.950 -0.125 0.000 2.075 126 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 126 F C 2.534 178.332 175.800 -0.004 0.000 1.113 126 F CA 2.013 59.962 58.000 -0.085 0.000 1.218 126 F CB -0.543 38.392 39.000 -0.109 0.000 0.984 126 F HN -0.060 nan 8.300 nan 0.000 0.472 127 V N -0.403 119.637 119.914 0.211 0.000 2.548 127 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 127 V C 2.378 178.524 176.094 0.086 0.000 1.055 127 V CA 1.990 64.408 62.300 0.196 0.000 1.065 127 V CB -0.935 31.023 31.823 0.226 0.000 0.681 127 V HN 0.431 nan 8.190 nan 0.000 0.462 128 G N -0.515 108.309 108.800 0.040 0.000 2.448 128 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.219 128 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.219 128 G C 1.425 176.305 174.900 -0.033 0.000 1.127 128 G CA 0.765 45.865 45.100 -0.000 0.000 0.766 128 G HN 0.753 nan 8.290 nan 0.000 0.552 129 A N 0.026 122.805 122.820 -0.068 0.000 2.302 129 A HA 0.502 4.821 4.320 -0.000 0.000 0.219 129 A C 1.688 179.261 177.584 -0.018 0.000 1.243 129 A CA 0.961 52.947 52.037 -0.086 0.000 0.856 129 A CB -0.625 18.274 19.000 -0.167 0.000 0.893 129 A HN 1.564 nan 8.150 nan 0.000 0.491 130 G N -1.243 107.549 108.800 -0.014 0.000 2.359 130 G HA2 0.038 3.998 3.960 -0.000 0.000 0.298 130 G HA3 0.038 3.998 3.960 -0.000 0.000 0.298 130 G C 0.579 175.430 174.900 -0.082 0.000 1.030 130 G CA 0.248 45.345 45.100 -0.005 0.000 1.149 130 G HN 1.503 nan 8.290 nan 0.000 0.512 131 A N -0.836 121.876 122.820 -0.180 0.000 2.500 131 A HA 0.747 5.067 4.320 -0.000 0.000 0.267 131 A C 1.017 178.234 177.584 -0.610 0.000 1.290 131 A CA 0.779 52.512 52.037 -0.505 0.000 0.928 131 A CB 0.189 18.730 19.000 -0.766 0.000 1.066 131 A HN 0.807 nan 8.150 nan 0.000 0.516 132 F N -2.608 117.293 119.950 -0.082 0.000 2.897 132 F HA 0.312 4.839 4.527 -0.000 0.000 0.377 132 F C 1.715 177.486 175.800 -0.049 0.000 0.917 132 F CA 0.496 58.461 58.000 -0.058 0.000 1.079 132 F CB 0.763 39.741 39.000 -0.037 0.000 1.068 132 F HN 0.325 nan 8.300 nan 0.000 0.581 133 G N 1.788 110.656 108.800 0.112 0.000 2.184 133 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.264 133 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.264 133 G C 0.083 175.017 174.900 0.056 0.000 0.975 133 G CA 0.329 45.464 45.100 0.057 0.000 0.642 133 G HN 0.290 nan 8.290 nan 0.000 0.536 134 I N 0.208 120.822 120.570 0.073 0.000 2.447 134 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 134 I C 0.113 176.250 176.117 0.033 0.000 1.023 134 I CA -0.814 60.505 61.300 0.031 0.000 1.083 134 I CB 1.749 39.751 38.000 0.004 0.000 1.245 134 I HN -0.071 nan 8.210 nan 0.000 0.434 135 L N 5.160 126.394 121.223 0.019 0.000 3.141 135 L HA 0.204 4.543 4.340 -0.000 0.000 0.267 135 L C 0.530 177.394 176.870 -0.009 0.000 1.281 135 L CA 0.219 55.070 54.840 0.019 0.000 1.037 135 L CB 0.300 42.371 42.059 0.021 0.000 1.407 135 L HN 0.491 nan 8.230 nan 0.000 0.566 136 T N 2.829 117.369 114.554 -0.024 0.000 2.765 136 T HA 0.042 4.392 4.350 -0.000 0.000 0.284 136 T C -1.214 173.440 174.700 -0.078 0.000 0.946 136 T CA -0.580 61.491 62.100 -0.048 0.000 1.185 136 T CB 0.606 69.447 68.868 -0.045 0.000 0.887 136 T HN 0.150 nan 8.240 nan 0.000 0.532 137 P HA -0.088 nan 4.420 nan 0.000 0.220 137 P C 1.623 178.681 177.300 -0.404 0.000 1.148 137 P CA 0.395 63.333 63.100 -0.271 0.000 0.803 137 P CB 0.200 31.695 31.700 -0.341 0.000 0.782 138 L N -0.303 120.766 121.223 -0.256 0.000 1.994 138 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 138 L C 2.419 179.279 176.870 -0.017 0.000 1.071 138 L CA 1.692 56.437 54.840 -0.158 0.000 0.745 138 L CB -1.713 40.297 42.059 -0.083 0.000 0.892 138 L HN -0.143 nan 8.230 nan 0.000 0.431 139 L N -0.250 120.966 121.223 -0.013 0.000 2.093 139 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 139 L C 2.482 179.361 176.870 0.015 0.000 1.085 139 L CA 1.898 56.745 54.840 0.010 0.000 0.755 139 L CB -1.084 40.948 42.059 -0.045 0.000 0.904 139 L HN 0.306 nan 8.230 nan 0.000 0.435 140 A N -0.798 122.038 122.820 0.027 0.000 1.908 140 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 140 A C 2.112 179.835 177.584 0.231 0.000 1.181 140 A CA 1.869 53.959 52.037 0.087 0.000 0.627 140 A CB -0.982 18.084 19.000 0.110 0.000 0.818 140 A HN 0.421 nan 8.150 nan 0.000 0.445 141 F N 0.064 120.024 119.950 0.017 0.000 2.102 141 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 141 F C 2.204 178.034 175.800 0.051 0.000 1.105 141 F CA 0.795 58.821 58.000 0.043 0.000 1.239 141 F CB -1.095 37.929 39.000 0.040 0.000 0.991 141 F HN 0.101 nan 8.300 nan 0.000 0.474 142 L N -1.000 120.363 121.223 0.233 0.000 2.042 142 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 142 L C 2.394 179.318 176.870 0.090 0.000 1.076 142 L CA 0.816 55.747 54.840 0.151 0.000 0.749 142 L CB -0.940 41.219 42.059 0.167 0.000 0.893 142 L HN -0.070 nan 8.230 nan 0.000 0.432 143 V N 0.106 120.031 119.914 0.019 0.000 2.358 143 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 143 V C 2.326 178.385 176.094 -0.057 0.000 1.047 143 V CA 1.757 63.993 62.300 -0.105 0.000 1.035 143 V CB -0.304 31.324 31.823 -0.326 0.000 0.658 143 V HN 0.310 nan 8.190 nan 0.000 0.452 144 I N -0.269 120.311 120.570 0.015 0.000 2.264 144 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 144 I C 2.306 178.413 176.117 -0.017 0.000 1.111 144 I CA 1.242 62.550 61.300 0.013 0.000 1.382 144 I CB -0.367 37.687 38.000 0.090 0.000 1.060 144 I HN 0.225 nan 8.210 nan 0.000 0.418 145 I N 0.580 121.222 120.570 0.120 0.000 2.127 145 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 145 I C 2.563 178.734 176.117 0.090 0.000 1.075 145 I CA 1.839 63.265 61.300 0.209 0.000 1.334 145 I CB -1.577 36.530 38.000 0.180 0.000 1.040 145 I HN 0.367 nan 8.210 nan 0.000 0.405 146 Q N 0.068 119.889 119.800 0.036 0.000 2.084 146 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 146 Q C 2.342 178.338 176.000 -0.005 0.000 0.978 146 Q CA 1.196 57.013 55.803 0.022 0.000 0.844 146 Q CB -0.020 28.720 28.738 0.004 0.000 0.898 146 Q HN 0.414 nan 8.270 nan 0.000 0.426 147 I N 0.633 121.162 120.570 -0.069 0.000 2.179 147 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 147 I C 2.308 178.314 176.117 -0.186 0.000 1.088 147 I CA 1.371 62.610 61.300 -0.102 0.000 1.357 147 I CB -1.286 36.663 38.000 -0.084 0.000 1.051 147 I HN 0.171 nan 8.210 nan 0.000 0.409 148 A N 0.340 122.943 122.820 -0.361 0.000 1.898 148 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 148 A C 2.296 179.700 177.584 -0.299 0.000 1.181 148 A CA 1.052 52.765 52.037 -0.540 0.000 0.620 148 A CB -1.075 17.014 19.000 -1.519 0.000 0.819 148 A HN 0.340 nan 8.150 nan 0.000 0.442 149 F N 1.059 120.869 119.950 -0.233 0.000 2.161 149 F HA -0.093 4.433 4.527 -0.000 0.000 0.300 149 F C 2.348 178.091 175.800 -0.095 0.000 1.089 149 F CA 1.488 59.440 58.000 -0.079 0.000 1.282 149 F CB -0.315 38.690 39.000 0.009 0.000 1.010 149 F HN 0.256 nan 8.300 nan 0.000 0.485 150 G N -1.719 107.131 108.800 0.083 0.000 2.422 150 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 150 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 150 G C 1.763 176.592 174.900 -0.119 0.000 1.140 150 G CA 0.852 45.957 45.100 0.009 0.000 0.775 150 G HN 0.416 nan 8.290 nan 0.000 0.545 151 S N 0.006 115.606 115.700 -0.167 0.000 2.383 151 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 151 S C 2.370 176.801 174.600 -0.282 0.000 1.026 151 S CA 0.560 58.638 58.200 -0.203 0.000 0.981 151 S CB -0.192 62.905 63.200 -0.173 0.000 0.818 151 S HN 0.197 nan 8.310 nan 0.000 0.472 152 I N 1.741 122.078 120.570 -0.388 0.000 2.208 152 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 152 I C 2.218 177.876 176.117 -0.765 0.000 1.097 152 I CA 1.256 62.173 61.300 -0.638 0.000 1.363 152 I CB -1.233 36.297 38.000 -0.783 0.000 1.051 152 I HN 0.367 nan 8.210 nan 0.000 0.413 153 I N 0.553 120.850 120.570 -0.456 0.000 2.208 153 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 153 I C 2.538 178.579 176.117 -0.125 0.000 1.097 153 I CA 1.427 62.630 61.300 -0.162 0.000 1.363 153 I CB -0.226 37.781 38.000 0.013 0.000 1.051 153 I HN 0.174 nan 8.210 nan 0.000 0.413 154 L N 0.124 121.226 121.223 -0.201 0.000 2.141 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 154 L C 2.426 179.241 176.870 -0.091 0.000 1.094 154 L CA 1.115 55.822 54.840 -0.221 0.000 0.763 154 L CB -0.426 41.390 42.059 -0.405 0.000 0.908 154 L HN 0.236 nan 8.230 nan 0.000 0.437 155 I N -1.160 119.293 120.570 -0.196 0.000 2.179 155 I HA -0.345 3.824 4.170 -0.000 0.000 0.242 155 I C 2.330 178.445 176.117 -0.004 0.000 1.088 155 I CA 1.815 63.028 61.300 -0.146 0.000 1.357 155 I CB -0.490 37.331 38.000 -0.299 0.000 1.051 155 I HN 0.209 nan 8.210 nan 0.000 0.409 156 Y N 0.479 120.770 120.300 -0.015 0.000 2.263 156 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 156 Y C 2.546 178.462 175.900 0.028 0.000 1.130 156 Y CA 0.256 58.350 58.100 -0.009 0.000 1.179 156 Y CB -0.142 38.296 38.460 -0.036 0.000 0.998 156 Y HN 0.076 nan 8.280 nan 0.000 0.532 157 L N 0.005 121.364 121.223 0.227 0.000 2.141 157 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 157 L C 2.021 179.045 176.870 0.258 0.000 1.094 157 L CA 1.433 56.419 54.840 0.244 0.000 0.763 157 L CB -0.450 41.807 42.059 0.330 0.000 0.908 157 L HN 0.255 nan 8.230 nan 0.000 0.437 158 D N 0.369 120.939 120.400 0.283 0.000 2.092 158 D HA -0.235 4.404 4.640 -0.000 0.000 0.193 158 D C 1.976 178.323 176.300 0.079 0.000 0.994 158 D CA 1.562 55.659 54.000 0.163 0.000 0.828 158 D CB 0.098 41.005 40.800 0.178 0.000 0.963 158 D HN 0.292 nan 8.370 nan 0.000 0.450 159 E N -0.247 120.014 120.200 0.102 0.000 2.118 159 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 159 E C 2.380 179.020 176.600 0.066 0.000 0.992 159 E CA 0.989 57.437 56.400 0.080 0.000 0.804 159 E CB -0.127 29.633 29.700 0.101 0.000 0.741 159 E HN 0.480 nan 8.360 nan 0.000 0.458 160 I N 0.503 121.105 120.570 0.053 0.000 2.142 160 I HA -0.258 3.911 4.170 -0.000 0.000 0.240 160 I C 2.362 178.509 176.117 0.050 0.000 1.078 160 I CA 0.892 62.195 61.300 0.006 0.000 1.343 160 I CB -0.347 37.584 38.000 -0.116 0.000 1.046 160 I HN -0.003 nan 8.210 nan 0.000 0.405 161 V N 0.304 120.235 119.914 0.029 0.000 2.407 161 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 161 V C 2.385 178.478 176.094 -0.002 0.000 1.055 161 V CA 2.021 64.327 62.300 0.010 0.000 1.049 161 V CB -0.580 31.193 31.823 -0.084 0.000 0.662 161 V HN 0.377 nan 8.190 nan 0.000 0.455 162 S N -0.780 114.915 115.700 -0.008 0.000 2.537 162 S HA -0.108 4.362 4.470 -0.000 0.000 0.240 162 S C 1.607 176.192 174.600 -0.025 0.000 0.981 162 S CA 1.178 59.369 58.200 -0.014 0.000 0.948 162 S CB -0.139 63.060 63.200 -0.002 0.000 0.759 162 S HN 0.663 nan 8.310 nan 0.000 0.531 163 K N -1.689 118.696 120.400 -0.025 0.000 2.567 163 K HA 0.241 4.561 4.320 -0.000 0.000 0.218 163 K C 0.071 176.447 176.600 -0.373 0.000 1.440 163 K CA 0.140 56.340 56.287 -0.145 0.000 0.995 163 K CB 0.589 33.031 32.500 -0.097 0.000 1.186 163 K HN 0.224 nan 8.250 nan 0.000 0.593 164 Y N -0.118 120.100 120.300 -0.137 0.000 2.527 164 Y HA 0.325 4.875 4.550 -0.000 0.000 0.247 164 Y C 0.886 176.796 175.900 0.016 0.000 1.138 164 Y CA -0.405 57.591 58.100 -0.174 0.000 1.228 164 Y CB 1.915 40.006 38.460 -0.614 0.000 1.252 164 Y HN 0.060 nan 8.280 nan 0.000 0.531 165 G N -0.422 108.449 108.800 0.119 0.000 3.085 165 G HA2 0.596 4.556 3.960 -0.000 0.000 0.264 165 G HA3 0.596 4.556 3.960 -0.000 0.000 0.264 165 G C -1.398 173.548 174.900 0.077 0.000 1.206 165 G CA -0.649 44.542 45.100 0.151 0.000 0.809 165 G HN -0.099 nan 8.290 nan 0.000 0.592 166 I N 0.759 121.362 120.570 0.055 0.000 2.509 166 I HA 0.578 4.748 4.170 -0.000 0.000 0.293 166 I C 0.790 176.895 176.117 -0.019 0.000 1.020 166 I CA -0.034 61.283 61.300 0.029 0.000 1.088 166 I CB 1.490 39.522 38.000 0.053 0.000 1.267 166 I HN 1.174 nan 8.210 nan 0.000 0.430 167 G N 3.918 112.697 108.800 -0.035 0.000 2.752 167 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.234 167 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.234 167 G C -0.412 174.441 174.900 -0.078 0.000 1.367 167 G CA -0.196 44.868 45.100 -0.059 0.000 0.879 167 G HN 0.692 nan 8.290 nan 0.000 0.563 168 S N -0.564 115.075 115.700 -0.102 0.000 2.608 168 S HA 0.631 5.101 4.470 -0.000 0.000 0.291 168 S C 1.734 176.186 174.600 -0.246 0.000 1.146 168 S CA 0.664 58.791 58.200 -0.123 0.000 1.043 168 S CB 1.080 64.234 63.200 -0.077 0.000 1.037 168 S HN 1.943 nan 8.310 nan 0.000 0.520 169 G N 3.234 111.854 108.800 -0.300 0.000 2.480 169 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 169 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 169 G C 1.262 175.680 174.900 -0.804 0.000 1.200 169 G CA 1.126 45.833 45.100 -0.656 0.000 0.782 169 G HN 0.747 nan 8.290 nan 0.000 0.554 170 I N 1.365 121.796 120.570 -0.231 0.000 2.163 170 I HA -0.115 4.054 4.170 -0.000 0.000 0.243 170 I C 3.112 179.170 176.117 -0.099 0.000 1.085 170 I CA 1.050 62.342 61.300 -0.013 0.000 1.347 170 I CB -0.577 37.437 38.000 0.024 0.000 1.044 170 I HN 0.271 nan 8.210 nan 0.000 0.408 171 G N 1.155 109.870 108.800 -0.142 0.000 2.491 171 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 171 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 171 G C 1.636 176.433 174.900 -0.172 0.000 1.180 171 G CA 0.981 46.007 45.100 -0.123 0.000 0.774 171 G HN 0.278 nan 8.290 nan 0.000 0.562 172 L N -0.003 121.034 121.223 -0.309 0.000 2.012 172 L HA 0.073 4.412 4.340 -0.000 0.000 0.210 172 L C 2.684 179.314 176.870 -0.401 0.000 1.073 172 L CA 1.647 56.272 54.840 -0.358 0.000 0.748 172 L CB -0.682 41.078 42.059 -0.500 0.000 0.891 172 L HN 0.305 nan 8.230 nan 0.000 0.431 173 F N -0.735 118.962 119.950 -0.421 0.000 2.134 173 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 173 F C 2.294 177.820 175.800 -0.458 0.000 1.097 173 F CA 1.161 58.694 58.000 -0.779 0.000 1.264 173 F CB -0.386 38.210 39.000 -0.674 0.000 1.001 173 F HN 0.061 nan 8.300 nan 0.000 0.479 174 I N 0.149 120.696 120.570 -0.038 0.000 2.179 174 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 174 I C 2.716 178.851 176.117 0.029 0.000 1.088 174 I CA 1.174 62.477 61.300 0.006 0.000 1.357 174 I CB -0.775 37.218 38.000 -0.012 0.000 1.051 174 I HN 0.089 nan 8.210 nan 0.000 0.409 175 A N 0.849 123.670 122.820 0.003 0.000 1.902 175 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 175 A C 2.574 180.229 177.584 0.119 0.000 1.181 175 A CA 1.802 53.873 52.037 0.056 0.000 0.623 175 A CB -0.879 18.146 19.000 0.042 0.000 0.818 175 A HN 0.428 nan 8.150 nan 0.000 0.443 176 A N -0.425 122.441 122.820 0.077 0.000 1.873 176 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 176 A C 2.432 180.293 177.584 0.463 0.000 1.193 176 A CA 2.257 54.422 52.037 0.213 0.000 0.629 176 A CB -1.451 17.419 19.000 -0.217 0.000 0.826 176 A HN 0.762 nan 8.150 nan 0.000 0.447 177 G N -1.087 107.936 108.800 0.371 0.000 2.394 177 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 177 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 177 G C 1.501 176.580 174.900 0.298 0.000 1.165 177 G CA 1.111 46.467 45.100 0.426 0.000 0.784 177 G HN 0.331 nan 8.290 nan 0.000 0.535 178 V N 1.209 121.252 119.914 0.215 0.000 2.343 178 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 178 V C 3.118 179.325 176.094 0.188 0.000 1.051 178 V CA 2.177 64.580 62.300 0.171 0.000 1.036 178 V CB -0.550 31.346 31.823 0.121 0.000 0.654 178 V HN 0.344 nan 8.190 nan 0.000 0.451 179 S N -0.653 115.177 115.700 0.216 0.000 2.359 179 S HA -0.289 4.181 4.470 -0.000 0.000 0.224 179 S C 2.011 176.758 174.600 0.244 0.000 1.035 179 S CA 1.804 60.139 58.200 0.225 0.000 1.018 179 S CB -0.382 62.966 63.200 0.247 0.000 0.876 179 S HN 0.647 nan 8.310 nan 0.000 0.448 180 Q N 0.849 120.805 119.800 0.261 0.000 2.079 180 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 180 Q C 1.922 178.028 176.000 0.177 0.000 0.974 180 Q CA 1.623 57.532 55.803 0.176 0.000 0.840 180 Q CB -0.588 28.275 28.738 0.208 0.000 0.898 180 Q HN 0.494 nan 8.270 nan 0.000 0.430 181 T N 1.703 116.371 114.554 0.191 0.000 2.759 181 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 181 T C 1.948 176.743 174.700 0.157 0.000 1.042 181 T CA 1.537 63.737 62.100 0.166 0.000 1.140 181 T CB -0.186 68.784 68.868 0.172 0.000 0.864 181 T HN 0.278 nan 8.240 nan 0.000 0.455 182 I N -0.276 120.387 120.570 0.154 0.000 2.163 182 I HA -0.087 4.082 4.170 -0.000 0.000 0.240 182 I C 2.098 178.272 176.117 0.094 0.000 1.081 182 I CA 1.270 62.635 61.300 0.108 0.000 1.353 182 I CB -0.366 37.676 38.000 0.071 0.000 1.054 182 I HN 0.104 nan 8.210 nan 0.000 0.407 183 F N 0.975 120.933 119.950 0.013 0.000 2.134 183 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 183 F C 2.360 178.153 175.800 -0.011 0.000 1.097 183 F CA 1.457 59.450 58.000 -0.012 0.000 1.264 183 F CB -0.282 38.707 39.000 -0.018 0.000 1.001 183 F HN -0.219 nan 8.300 nan 0.000 0.479 184 V N -0.715 119.348 119.914 0.249 0.000 2.379 184 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 184 V C 2.654 178.801 176.094 0.089 0.000 1.044 184 V CA 1.839 64.228 62.300 0.147 0.000 1.036 184 V CB -1.475 30.404 31.823 0.093 0.000 0.664 184 V HN 0.452 nan 8.190 nan 0.000 0.453 185 G N -0.554 108.303 108.800 0.095 0.000 2.422 185 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 185 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 185 G C 1.702 176.665 174.900 0.104 0.000 1.140 185 G CA 0.993 46.149 45.100 0.092 0.000 0.775 185 G HN 0.581 nan 8.290 nan 0.000 0.545 186 A N 0.031 122.879 122.820 0.046 0.000 1.874 186 A HA 0.365 4.684 4.320 -0.000 0.000 0.214 186 A C 2.035 179.460 177.584 -0.265 0.000 1.189 186 A CA 0.923 52.913 52.037 -0.079 0.000 0.615 186 A CB -0.108 18.774 19.000 -0.196 0.000 0.830 186 A HN 0.321 nan 8.150 nan 0.000 0.443 187 L N -1.634 119.481 121.223 -0.181 0.000 3.086 187 L HA 0.294 4.634 4.340 -0.000 0.000 0.274 187 L C 1.460 178.472 176.870 0.237 0.000 1.184 187 L CA -0.085 54.632 54.840 -0.205 0.000 1.002 187 L CB 0.594 42.624 42.059 -0.047 0.000 1.383 187 L HN 0.419 nan 8.230 nan 0.000 0.582 188 G N 0.973 109.878 108.800 0.174 0.000 2.666 188 G HA2 0.196 4.156 3.960 -0.000 0.000 0.207 188 G HA3 0.196 4.156 3.960 -0.000 0.000 0.207 188 G C -1.808 173.212 174.900 0.201 0.000 1.481 188 G CA -0.143 45.069 45.100 0.187 0.000 1.071 188 G HN -0.031 nan 8.290 nan 0.000 0.572 189 P HA 0.254 nan 4.420 nan 0.000 0.266 189 P C -0.211 177.109 177.300 0.033 0.000 1.381 189 P CA 0.458 63.600 63.100 0.071 0.000 0.940 189 P CB 0.700 32.420 31.700 0.033 0.000 1.435 190 E N -0.707 119.500 120.200 0.013 0.000 2.948 190 E HA 0.193 4.542 4.350 -0.000 0.000 0.186 190 E C 0.568 177.082 176.600 -0.144 0.000 0.951 190 E CA -0.414 55.939 56.400 -0.079 0.000 1.308 190 E CB 0.519 30.154 29.700 -0.109 0.000 1.037 190 E HN 0.077 nan 8.360 nan 0.000 0.469 191 G N 0.303 109.098 108.800 -0.009 0.000 2.313 191 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.250 191 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.250 191 G C 0.085 174.917 174.900 -0.113 0.000 1.281 191 G CA 0.038 45.103 45.100 -0.057 0.000 0.917 191 G HN 0.109 nan 8.290 nan 0.000 0.501 192 Y N 1.965 122.208 120.300 -0.096 0.000 2.274 192 Y HA -0.096 4.453 4.550 -0.000 0.000 0.290 192 Y C 2.572 178.443 175.900 -0.048 0.000 1.145 192 Y CA 0.964 59.024 58.100 -0.066 0.000 1.203 192 Y CB -0.173 38.270 38.460 -0.028 0.000 0.984 192 Y HN 0.522 nan 8.280 nan 0.000 0.533 193 L N -1.299 119.894 121.223 -0.050 0.000 2.079 193 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 193 L C 1.641 178.499 176.870 -0.020 0.000 1.081 193 L CA 1.852 56.584 54.840 -0.180 0.000 0.752 193 L CB -0.586 41.081 42.059 -0.654 0.000 0.896 193 L HN 0.310 nan 8.230 nan 0.000 0.433 194 W N -0.891 120.463 121.300 0.091 0.000 2.640 194 W HA 0.016 4.676 4.660 -0.000 0.000 0.268 194 W C 2.350 178.869 176.519 0.001 0.000 1.263 194 W CA -0.171 57.196 57.345 0.037 0.000 1.344 194 W CB -0.053 29.405 29.460 -0.002 0.000 1.093 194 W HN -0.072 nan 8.180 nan 0.000 0.603 195 K N 0.227 120.704 120.400 0.127 0.000 2.057 195 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 195 K C 1.827 178.499 176.600 0.120 0.000 1.049 195 K CA 1.565 57.785 56.287 -0.112 0.000 0.931 195 K CB -0.581 31.527 32.500 -0.653 0.000 0.714 195 K HN 0.042 nan 8.250 nan 0.000 0.440 196 F N 1.622 121.671 119.950 0.164 0.000 2.075 196 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 196 F C 1.967 177.880 175.800 0.189 0.000 1.113 196 F CA 1.071 59.220 58.000 0.249 0.000 1.218 196 F CB -0.466 38.645 39.000 0.186 0.000 0.984 196 F HN -0.100 nan 8.300 nan 0.000 0.472 197 L N 0.985 122.264 121.223 0.093 0.000 2.093 197 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 197 L C 2.190 179.049 176.870 -0.018 0.000 1.085 197 L CA 1.953 56.800 54.840 0.011 0.000 0.755 197 L CB -1.355 40.872 42.059 0.281 0.000 0.904 197 L HN 0.350 nan 8.230 nan 0.000 0.435 198 N N -1.195 117.540 118.700 0.057 0.000 2.120 198 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 198 N C 1.710 177.218 175.510 -0.002 0.000 1.024 198 N CA 1.459 54.526 53.050 0.028 0.000 0.852 198 N CB 0.114 38.629 38.487 0.047 0.000 1.003 198 N HN 0.406 nan 8.380 nan 0.000 0.424 199 S N 1.254 116.959 115.700 0.008 0.000 2.383 199 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 199 S C 2.073 176.604 174.600 -0.116 0.000 1.030 199 S CA 0.694 58.897 58.200 0.006 0.000 1.002 199 S CB -0.207 63.078 63.200 0.141 0.000 0.829 199 S HN 0.306 nan 8.310 nan 0.000 0.467 200 L N 0.827 121.885 121.223 -0.276 0.000 2.012 200 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 200 L C 2.194 178.998 176.870 -0.111 0.000 1.073 200 L CA 1.344 56.038 54.840 -0.244 0.000 0.748 200 L CB -0.630 41.246 42.059 -0.305 0.000 0.891 200 L HN 0.309 nan 8.230 nan 0.000 0.431 201 I N -0.676 119.846 120.570 -0.080 0.000 2.315 201 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 201 I C 2.601 178.702 176.117 -0.026 0.000 1.117 201 I CA 1.080 62.356 61.300 -0.041 0.000 1.404 201 I CB -0.273 37.710 38.000 -0.029 0.000 1.071 201 I HN 0.371 nan 8.210 nan 0.000 0.419 202 Q N 1.056 120.843 119.800 -0.021 0.000 2.436 202 Q HA -0.089 4.250 4.340 -0.000 0.000 0.209 202 Q C 1.553 177.550 176.000 -0.004 0.000 0.965 202 Q CA 0.979 56.780 55.803 -0.004 0.000 0.910 202 Q CB 0.155 28.902 28.738 0.016 0.000 0.980 202 Q HN 0.608 nan 8.270 nan 0.000 0.491 203 G N -0.078 108.712 108.800 -0.017 0.000 2.176 203 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 203 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 203 G C -0.031 174.864 174.900 -0.007 0.000 0.979 203 G CA 0.280 45.372 45.100 -0.013 0.000 0.641 203 G HN 0.545 nan 8.290 nan 0.000 0.530 204 V N -1.229 118.683 119.914 -0.003 0.000 2.305 204 V HA 0.688 4.808 4.120 -0.000 0.000 0.275 204 V C -2.145 173.952 176.094 0.004 0.000 1.020 204 V CA -2.459 59.845 62.300 0.007 0.000 0.811 204 V CB 1.686 33.520 31.823 0.018 0.000 1.031 204 V HN 0.158 nan 8.190 nan 0.000 0.439 205 P HA 0.302 nan 4.420 nan 0.000 0.281 205 P C -0.818 176.535 177.300 0.089 0.000 1.252 205 P CA 0.032 63.131 63.100 -0.002 0.000 0.778 205 P CB 1.160 32.871 31.700 0.018 0.000 0.895 206 N N 3.150 121.958 118.700 0.181 0.000 2.518 206 N HA 0.154 4.894 4.740 -0.000 0.000 0.254 206 N C 0.881 176.538 175.510 0.245 0.000 0.979 206 N CA -0.536 52.583 53.050 0.116 0.000 0.930 206 N CB 0.271 38.713 38.487 -0.075 0.000 1.152 206 N HN 0.337 nan 8.380 nan 0.000 0.505 207 I N 2.792 123.432 120.570 0.116 0.000 2.335 207 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 207 I C 1.346 177.426 176.117 -0.062 0.000 1.129 207 I CA 1.450 62.773 61.300 0.038 0.000 1.402 207 I CB 0.311 38.313 38.000 0.003 0.000 1.069 207 I HN 0.617 nan 8.210 nan 0.000 0.424 208 E N -0.047 120.091 120.200 -0.103 0.000 2.118 208 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 208 E C 1.903 178.459 176.600 -0.073 0.000 0.992 208 E CA 1.776 58.086 56.400 -0.150 0.000 0.804 208 E CB -0.305 29.246 29.700 -0.247 0.000 0.741 208 E HN 0.675 nan 8.360 nan 0.000 0.458 209 Y N -0.133 120.238 120.300 0.119 0.000 2.475 209 Y HA 0.042 4.591 4.550 -0.000 0.000 0.289 209 Y C 2.206 178.092 175.900 -0.024 0.000 1.121 209 Y CA -0.103 58.123 58.100 0.209 0.000 1.257 209 Y CB 0.305 39.012 38.460 0.412 0.000 1.026 209 Y HN 0.054 nan 8.280 nan 0.000 0.555 210 I N -0.731 119.729 120.570 -0.184 0.000 3.462 210 I HA -0.007 4.163 4.170 -0.000 0.000 0.290 210 I C 2.272 178.160 176.117 -0.382 0.000 1.236 210 I CA 0.508 61.473 61.300 -0.559 0.000 1.418 210 I CB 0.023 37.167 38.000 -1.427 0.000 1.102 210 I HN 0.118 nan 8.210 nan 0.000 0.441 211 A N 2.599 125.251 122.820 -0.281 0.000 1.908 211 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 211 A C -0.134 177.309 177.584 -0.236 0.000 1.181 211 A CA 1.925 53.830 52.037 -0.220 0.000 0.627 211 A CB -1.985 16.923 19.000 -0.154 0.000 0.818 211 A HN 0.410 nan 8.150 nan 0.000 0.445 212 P HA -0.014 nan 4.420 nan 0.000 0.231 212 P C 1.406 178.547 177.300 -0.266 0.000 1.168 212 P CA 0.659 63.566 63.100 -0.322 0.000 0.779 212 P CB -0.150 31.221 31.700 -0.548 0.000 0.844 213 I N -0.480 119.912 120.570 -0.297 0.000 2.202 213 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 213 I C 2.550 178.574 176.117 -0.155 0.000 1.091 213 I CA 1.328 62.507 61.300 -0.202 0.000 1.368 213 I CB -0.749 37.125 38.000 -0.210 0.000 1.058 213 I HN -0.175 nan 8.210 nan 0.000 0.410 214 I N 1.303 121.773 120.570 -0.165 0.000 2.252 214 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 214 I C 2.789 178.864 176.117 -0.071 0.000 1.102 214 I CA 1.490 62.720 61.300 -0.117 0.000 1.385 214 I CB -0.972 36.951 38.000 -0.128 0.000 1.064 214 I HN 0.258 nan 8.210 nan 0.000 0.414 215 G N 0.732 109.490 108.800 -0.070 0.000 2.513 215 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 215 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 215 G C 1.640 176.539 174.900 -0.001 0.000 1.160 215 G CA 1.808 46.891 45.100 -0.028 0.000 0.767 215 G HN 0.338 nan 8.290 nan 0.000 0.571 216 T N 1.242 115.791 114.554 -0.009 0.000 2.746 216 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 216 T C 2.409 177.144 174.700 0.058 0.000 1.039 216 T CA 1.146 63.259 62.100 0.022 0.000 1.142 216 T CB -0.153 68.713 68.868 -0.003 0.000 0.866 216 T HN 0.303 nan 8.240 nan 0.000 0.444 217 I N 0.625 121.211 120.570 0.026 0.000 2.252 217 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 217 I C 2.301 178.477 176.117 0.099 0.000 1.102 217 I CA 1.254 62.593 61.300 0.066 0.000 1.385 217 I CB -0.456 37.546 38.000 0.004 0.000 1.064 217 I HN 0.194 nan 8.210 nan 0.000 0.414 218 I N 0.122 120.717 120.570 0.043 0.000 2.179 218 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 218 I C 2.556 178.684 176.117 0.018 0.000 1.088 218 I CA 1.251 62.567 61.300 0.026 0.000 1.357 218 I CB -0.366 37.639 38.000 0.007 0.000 1.051 218 I HN 0.033 nan 8.210 nan 0.000 0.409 219 V N 0.687 120.615 119.914 0.024 0.000 2.295 219 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 219 V C 2.289 178.377 176.094 -0.010 0.000 1.049 219 V CA 1.944 64.242 62.300 -0.003 0.000 1.024 219 V CB -0.709 31.119 31.823 0.007 0.000 0.648 219 V HN 0.364 nan 8.190 nan 0.000 0.447 220 F N 0.611 120.534 119.950 -0.044 0.000 2.095 220 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 220 F C 2.041 177.812 175.800 -0.048 0.000 1.104 220 F CA 1.753 59.725 58.000 -0.046 0.000 1.232 220 F CB -0.358 38.616 39.000 -0.044 0.000 0.987 220 F HN 0.035 nan 8.300 nan 0.000 0.475 221 L N -0.364 120.763 121.223 -0.160 0.000 2.046 221 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 221 L C 2.710 179.479 176.870 -0.168 0.000 1.077 221 L CA 1.802 56.536 54.840 -0.177 0.000 0.747 221 L CB -0.707 41.355 42.059 0.005 0.000 0.896 221 L HN 0.332 nan 8.230 nan 0.000 0.432 222 M N -0.435 119.096 119.600 -0.115 0.000 2.099 222 M HA -0.161 4.318 4.480 -0.000 0.000 0.262 222 M C 2.275 178.506 176.300 -0.116 0.000 1.067 222 M CA 1.668 56.919 55.300 -0.082 0.000 1.124 222 M CB 0.029 32.576 32.600 -0.088 0.000 1.353 222 M HN 0.045 nan 8.290 nan 0.000 0.410 223 V N 0.155 119.957 119.914 -0.187 0.000 2.332 223 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 223 V C 2.270 178.226 176.094 -0.230 0.000 1.055 223 V CA 1.546 63.724 62.300 -0.202 0.000 1.038 223 V CB -0.527 31.170 31.823 -0.210 0.000 0.651 223 V HN 0.410 nan 8.190 nan 0.000 0.450 224 V N -1.907 117.796 119.914 -0.351 0.000 3.306 224 V HA -0.021 4.099 4.120 -0.000 0.000 0.264 224 V C 0.966 176.902 176.094 -0.263 0.000 1.149 224 V CA 0.736 62.792 62.300 -0.407 0.000 1.143 224 V CB -0.437 30.996 31.823 -0.651 0.000 0.767 224 V HN 0.584 nan 8.190 nan 0.000 0.476 225 Y N 0.882 121.050 120.300 -0.220 0.000 2.850 225 Y HA 0.661 5.211 4.550 -0.000 0.000 0.360 225 Y C 0.656 176.491 175.900 -0.110 0.000 1.174 225 Y CA -0.996 57.014 58.100 -0.150 0.000 1.373 225 Y CB 0.447 38.839 38.460 -0.113 0.000 1.487 225 Y HN 0.082 nan 8.280 nan 0.000 0.553 226 A N 1.810 124.670 122.820 0.066 0.000 2.554 226 A HA 0.282 4.602 4.320 -0.000 0.000 0.266 226 A C 0.484 178.038 177.584 -0.050 0.000 0.938 226 A CA 0.040 52.097 52.037 0.035 0.000 1.045 226 A CB 0.026 19.059 19.000 0.055 0.000 1.198 226 A HN 0.512 nan 8.150 nan 0.000 0.528 227 E N -1.540 118.618 120.200 -0.071 0.000 2.722 227 E HA 0.220 4.569 4.350 -0.000 0.000 0.179 227 E C -0.588 175.974 176.600 -0.064 0.000 0.918 227 E CA -0.252 56.077 56.400 -0.118 0.000 1.334 227 E CB -0.690 28.888 29.700 -0.203 0.000 1.064 227 E HN 0.233 nan 8.360 nan 0.000 0.513 228 C N 2.374 121.677 119.300 0.006 0.000 2.347 228 C HA 0.855 5.315 4.460 -0.000 0.000 0.353 228 C C -0.151 174.887 174.990 0.080 0.000 1.273 228 C CA -0.342 58.703 59.018 0.044 0.000 1.861 228 C CB -1.146 26.625 27.740 0.051 0.000 2.420 228 C HN 0.697 nan 8.230 nan 0.000 0.542 229 M N 2.096 121.719 119.600 0.039 0.000 2.979 229 M HA 0.443 4.923 4.480 -0.000 0.000 0.246 229 M C -1.663 174.640 176.300 0.006 0.000 0.854 229 M CA -0.501 54.803 55.300 0.007 0.000 0.816 229 M CB 0.871 33.447 32.600 -0.039 0.000 1.646 229 M HN 0.301 nan 8.290 nan 0.000 0.584 230 R N 2.106 122.607 120.500 0.002 0.000 2.468 230 R HA 0.643 4.982 4.340 -0.000 0.000 0.302 230 R C -1.067 175.234 176.300 0.003 0.000 1.041 230 R CA -0.510 55.595 56.100 0.008 0.000 0.899 230 R CB 1.773 32.084 30.300 0.018 0.000 1.167 230 R HN 1.019 nan 8.270 nan 0.000 0.483 231 R N 0.981 121.479 120.500 -0.002 0.000 2.782 231 R HA 0.780 5.120 4.340 -0.000 0.000 0.258 231 R C -0.566 175.771 176.300 0.061 0.000 1.055 231 R CA -0.960 55.157 56.100 0.029 0.000 1.065 231 R CB 2.204 32.498 30.300 -0.011 0.000 1.172 231 R HN 0.507 nan 8.270 nan 0.000 0.510 232 R N 1.089 121.651 120.500 0.104 0.000 3.737 232 R HA 0.311 4.650 4.340 -0.000 0.000 0.240 232 R C -2.023 174.278 176.300 0.003 0.000 1.044 232 R CA -0.396 55.735 56.100 0.051 0.000 1.164 232 R CB 1.280 31.591 30.300 0.019 0.000 1.244 232 R HN 0.785 nan 8.270 nan 0.000 0.537 233 I N 4.243 124.731 120.570 -0.136 0.000 2.569 233 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 233 I C -0.833 174.956 176.117 -0.545 0.000 1.088 233 I CA -1.173 59.960 61.300 -0.277 0.000 1.047 233 I CB 2.445 40.241 38.000 -0.340 0.000 1.237 233 I HN 0.258 nan 8.210 nan 0.000 0.421 234 V N 6.769 126.530 119.914 -0.254 0.000 2.444 234 V HA 0.348 4.468 4.120 -0.000 0.000 0.294 234 V C 0.137 176.288 176.094 0.094 0.000 1.022 234 V CA -0.262 62.005 62.300 -0.056 0.000 0.850 234 V CB 2.229 34.090 31.823 0.062 0.000 0.992 234 V HN 0.612 nan 8.190 nan 0.000 0.426 235 V N 3.945 124.051 119.914 0.319 0.000 3.356 235 V HA 0.308 4.428 4.120 -0.000 0.000 0.274 235 V C 0.448 176.696 176.094 0.255 0.000 1.631 235 V CA 0.085 62.519 62.300 0.223 0.000 1.025 235 V CB 0.650 32.561 31.823 0.146 0.000 0.840 235 V HN 0.843 nan 8.190 nan 0.000 0.419 236 N N 1.352 120.236 118.700 0.308 0.000 2.492 236 N HA 0.275 5.015 4.740 -0.000 0.000 0.262 236 N C -1.034 174.538 175.510 0.104 0.000 1.202 236 N CA 0.404 53.492 53.050 0.064 0.000 0.926 236 N CB 0.375 38.648 38.487 -0.356 0.000 1.078 236 N HN 0.541 nan 8.380 nan 0.000 0.454 237 Y N 0.195 120.514 120.300 0.032 0.000 2.562 237 Y HA 0.662 5.211 4.550 -0.000 0.000 0.343 237 Y C 0.145 176.077 175.900 0.054 0.000 1.025 237 Y CA -0.511 57.616 58.100 0.045 0.000 1.082 237 Y CB 1.524 40.008 38.460 0.039 0.000 1.264 237 Y HN 0.517 nan 8.280 nan 0.000 0.478 238 A N 3.034 125.555 122.820 -0.498 0.000 1.803 238 A HA 0.198 4.517 4.320 -0.000 0.000 0.202 238 A C -0.170 177.362 177.584 -0.086 0.000 1.802 238 A CA 0.169 52.122 52.037 -0.140 0.000 1.096 238 A CB -0.549 18.375 19.000 -0.126 0.000 1.046 238 A HN 0.688 nan 8.150 nan 0.000 0.568 239 K N 1.059 121.295 120.400 -0.274 0.000 2.511 239 K HA -0.208 4.112 4.320 -0.000 0.000 0.267 239 K C -0.997 175.618 176.600 0.025 0.000 1.031 239 K CA 1.213 57.457 56.287 -0.071 0.000 1.091 239 K CB -0.537 31.966 32.500 0.006 0.000 0.923 239 K HN 0.525 nan 8.250 nan 0.000 0.469 240 R N 3.327 123.843 120.500 0.026 0.000 2.538 240 R HA 0.154 4.493 4.340 -0.000 0.000 0.292 240 R C -0.706 175.639 176.300 0.075 0.000 1.008 240 R CA -0.948 55.184 56.100 0.053 0.000 0.896 240 R CB 1.760 32.089 30.300 0.049 0.000 1.187 240 R HN 0.745 nan 8.270 nan 0.000 0.440 241 Q N 1.295 121.140 119.800 0.075 0.000 2.459 241 Q HA -0.237 4.103 4.340 -0.000 0.000 0.322 241 Q C -0.419 175.615 176.000 0.058 0.000 1.427 241 Q CA 0.710 56.561 55.803 0.080 0.000 0.861 241 Q CB -1.172 27.651 28.738 0.141 0.000 1.137 241 Q HN 0.746 nan 8.270 nan 0.000 0.394 242 Q N -0.310 119.513 119.800 0.038 0.000 2.432 242 Q HA 0.429 4.769 4.340 -0.000 0.000 0.264 242 Q C 0.547 176.552 176.000 0.009 0.000 1.035 242 Q CA 0.320 56.139 55.803 0.027 0.000 0.908 242 Q CB 1.114 29.870 28.738 0.029 0.000 1.280 242 Q HN 0.557 nan 8.270 nan 0.000 0.455 243 G N 1.262 110.065 108.800 0.004 0.000 2.764 243 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.678 243 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.678 243 G C -0.349 174.541 174.900 -0.015 0.000 1.341 243 G CA -0.814 44.279 45.100 -0.012 0.000 0.836 243 G HN 0.490 nan 8.290 nan 0.000 0.632 244 R N 0.705 121.197 120.500 -0.014 0.000 2.334 244 R HA 0.162 4.502 4.340 -0.000 0.000 0.216 244 R C 1.773 178.064 176.300 -0.015 0.000 0.905 244 R CA 0.295 56.392 56.100 -0.005 0.000 1.064 244 R CB 0.336 30.636 30.300 0.000 0.000 1.046 244 R HN 0.630 nan 8.270 nan 0.000 0.508 245 R N -0.472 120.004 120.500 -0.041 0.000 2.476 245 R HA 0.205 4.545 4.340 -0.000 0.000 0.276 245 R C 1.543 177.760 176.300 -0.138 0.000 0.941 245 R CA -0.084 55.979 56.100 -0.062 0.000 1.088 245 R CB 0.500 30.768 30.300 -0.053 0.000 1.216 245 R HN -0.146 nan 8.270 nan 0.000 0.533 246 V N 0.069 119.886 119.914 -0.161 0.000 2.261 246 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 246 V C 1.052 176.774 176.094 -0.620 0.000 1.047 246 V CA 1.951 64.056 62.300 -0.325 0.000 1.015 246 V CB -0.257 31.454 31.823 -0.187 0.000 0.642 246 V HN 0.301 nan 8.190 nan 0.000 0.446 247 Y N -3.134 117.163 120.300 -0.005 0.000 2.019 247 Y HA 0.578 5.128 4.550 -0.000 0.000 0.067 247 Y C 0.535 176.429 175.900 -0.010 0.000 1.238 247 Y CA -0.132 57.964 58.100 -0.007 0.000 1.686 247 Y CB 0.640 39.096 38.460 -0.008 0.000 1.192 247 Y HN 0.072 nan 8.280 nan 0.000 0.183 248 A N -0.073 122.866 122.820 0.200 0.000 3.502 248 A HA 0.859 5.178 4.320 -0.000 0.000 0.264 248 A C -0.923 176.690 177.584 0.048 0.000 1.099 248 A CA 0.034 52.121 52.037 0.083 0.000 0.690 248 A CB 0.607 19.639 19.000 0.054 0.000 1.449 248 A HN 0.976 nan 8.150 nan 0.000 0.700 249 A N -1.284 121.529 122.820 -0.012 0.000 2.446 249 A HA 0.508 4.827 4.320 -0.000 0.000 0.218 249 A C -0.289 177.186 177.584 -0.182 0.000 1.200 249 A CA 0.103 52.101 52.037 -0.065 0.000 1.259 249 A CB 0.161 19.131 19.000 -0.052 0.000 1.136 249 A HN 0.483 nan 8.150 nan 0.000 0.450 250 Q N -0.891 118.819 119.800 -0.151 0.000 2.707 250 Q HA 0.611 4.951 4.340 -0.000 0.000 0.307 250 Q C -1.222 174.709 176.000 -0.114 0.000 0.934 250 Q CA -0.393 55.283 55.803 -0.213 0.000 0.753 250 Q CB 1.848 30.491 28.738 -0.158 0.000 1.478 250 Q HN 0.161 nan 8.270 nan 0.000 0.458 251 S N 0.464 116.113 115.700 -0.086 0.000 2.552 251 S HA 0.485 4.955 4.470 -0.000 0.000 0.314 251 S C -0.237 174.396 174.600 0.055 0.000 1.099 251 S CA -0.345 57.830 58.200 -0.041 0.000 1.070 251 S CB 0.874 64.031 63.200 -0.072 0.000 0.998 251 S HN 0.587 nan 8.310 nan 0.000 0.474 252 T N -0.647 113.958 114.554 0.086 0.000 3.415 252 T HA 0.255 4.605 4.350 -0.000 0.000 0.282 252 T C 0.273 175.089 174.700 0.193 0.000 1.007 252 T CA -0.590 61.588 62.100 0.131 0.000 0.958 252 T CB -0.830 68.070 68.868 0.052 0.000 1.171 252 T HN 0.796 nan 8.240 nan 0.000 0.500 253 H N 1.572 120.647 119.070 0.008 0.000 2.929 253 H HA 0.572 5.128 4.556 -0.000 0.000 0.358 253 H C 0.047 175.398 175.328 0.038 0.000 1.111 253 H CA -1.006 55.055 56.048 0.021 0.000 1.409 253 H CB 0.427 30.201 29.762 0.020 0.000 1.373 253 H HN 0.529 nan 8.280 nan 0.000 0.610 254 L N -1.046 120.237 121.223 0.100 0.000 2.653 254 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 254 L C -3.169 173.754 176.870 0.088 0.000 0.969 254 L CA -2.235 52.635 54.840 0.051 0.000 0.869 254 L CB 1.898 43.982 42.059 0.041 0.000 1.439 254 L HN 0.497 nan 8.230 nan 0.000 0.414 255 P HA 0.778 nan 4.420 nan 0.000 0.317 255 P C -0.398 176.940 177.300 0.064 0.000 1.301 255 P CA -0.611 62.541 63.100 0.087 0.000 0.799 255 P CB 1.288 33.027 31.700 0.065 0.000 1.344 256 L N -5.544 115.719 121.223 0.067 0.000 4.914 256 L HA 0.473 4.813 4.340 -0.000 0.000 0.494 256 L C -0.472 176.433 176.870 0.058 0.000 0.929 256 L CA -0.291 54.581 54.840 0.052 0.000 1.912 256 L CB -0.080 42.017 42.059 0.064 0.000 1.710 256 L HN -0.009 nan 8.230 nan 0.000 0.601 257 K N 1.681 122.142 120.400 0.102 0.000 2.527 257 K HA 0.865 5.184 4.320 -0.000 0.000 0.260 257 K C -1.011 175.668 176.600 0.132 0.000 0.937 257 K CA -0.303 56.062 56.287 0.129 0.000 0.826 257 K CB 3.748 36.458 32.500 0.349 0.000 1.359 257 K HN 0.058 nan 8.250 nan 0.000 0.434 258 V N -2.618 117.193 119.914 -0.172 0.000 3.202 258 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 258 V C -0.163 175.570 176.094 -0.602 0.000 1.283 258 V CA -1.052 61.107 62.300 -0.235 0.000 1.065 258 V CB 1.321 33.034 31.823 -0.184 0.000 1.079 258 V HN 0.876 nan 8.190 nan 0.000 0.448 259 V N -2.122 117.579 119.914 -0.355 0.000 3.585 259 V HA -0.149 3.970 4.120 -0.000 0.000 0.489 259 V C -0.778 175.093 176.094 -0.372 0.000 0.682 259 V CA 1.390 63.523 62.300 -0.278 0.000 2.013 259 V CB -2.778 28.925 31.823 -0.200 0.000 2.442 259 V HN 1.822 nan 8.190 nan 0.000 0.504 260 Y N 2.350 122.647 120.300 -0.005 0.000 3.049 260 Y HA 0.458 5.008 4.550 -0.000 0.000 0.300 260 Y C 1.088 176.990 175.900 0.004 0.000 0.984 260 Y CA 0.176 58.279 58.100 0.005 0.000 1.254 260 Y CB 1.430 39.905 38.460 0.024 0.000 1.406 260 Y HN 0.672 nan 8.280 nan 0.000 0.585 261 V N -2.205 117.778 119.914 0.114 0.000 3.537 261 V HA 0.133 4.253 4.120 -0.000 0.000 0.315 261 V C 0.758 176.682 176.094 -0.283 0.000 1.541 261 V CA 0.391 62.711 62.300 0.033 0.000 1.160 261 V CB 1.002 33.019 31.823 0.324 0.000 0.998 261 V HN 0.105 nan 8.190 nan 0.000 0.473 262 S N 0.754 116.334 115.700 -0.200 0.000 2.540 262 S HA 0.081 4.551 4.470 -0.000 0.000 0.218 262 S C 1.603 176.038 174.600 -0.274 0.000 0.977 262 S CA 0.672 58.725 58.200 -0.243 0.000 0.918 262 S CB -0.273 62.877 63.200 -0.083 0.000 0.806 262 S HN 0.674 nan 8.310 nan 0.000 0.496 263 N N 1.083 119.618 118.700 -0.276 0.000 2.135 263 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 263 N C 1.448 176.777 175.510 -0.301 0.000 1.027 263 N CA 1.402 54.317 53.050 -0.224 0.000 0.849 263 N CB -0.093 38.308 38.487 -0.143 0.000 1.002 263 N HN 0.342 nan 8.380 nan 0.000 0.425 264 I N 1.579 121.862 120.570 -0.479 0.000 2.226 264 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 264 I C -0.993 174.852 176.117 -0.454 0.000 1.100 264 I CA 0.780 61.778 61.300 -0.504 0.000 1.374 264 I CB -1.326 36.230 38.000 -0.740 0.000 1.057 264 I HN 0.139 nan 8.210 nan 0.000 0.413 265 P HA -0.234 nan 4.420 nan 0.000 0.217 265 P C 2.117 179.305 177.300 -0.185 0.000 1.158 265 P CA 1.492 64.465 63.100 -0.211 0.000 0.887 265 P CB -0.007 31.620 31.700 -0.123 0.000 0.792 266 V N -1.298 118.506 119.914 -0.183 0.000 3.129 266 V HA -0.067 4.052 4.120 -0.000 0.000 0.259 266 V C 1.955 177.941 176.094 -0.181 0.000 1.116 266 V CA 0.769 62.978 62.300 -0.152 0.000 1.127 266 V CB -0.970 30.776 31.823 -0.128 0.000 0.742 266 V HN -0.036 nan 8.190 nan 0.000 0.474 267 I N -0.199 120.247 120.570 -0.207 0.000 2.163 267 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 267 I C 2.295 178.256 176.117 -0.261 0.000 1.085 267 I CA 1.902 63.082 61.300 -0.200 0.000 1.347 267 I CB -0.303 37.587 38.000 -0.183 0.000 1.044 267 I HN 0.287 nan 8.210 nan 0.000 0.408 268 L N 0.450 121.429 121.223 -0.406 0.000 2.056 268 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 268 L C 2.857 179.344 176.870 -0.640 0.000 1.078 268 L CA 1.331 55.749 54.840 -0.704 0.000 0.749 268 L CB -0.754 40.465 42.059 -1.400 0.000 0.901 268 L HN 0.227 nan 8.230 nan 0.000 0.433 269 A N 0.064 122.652 122.820 -0.387 0.000 1.902 269 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 269 A C 2.532 179.852 177.584 -0.440 0.000 1.181 269 A CA 1.743 53.665 52.037 -0.191 0.000 0.623 269 A CB -0.739 18.201 19.000 -0.100 0.000 0.818 269 A HN 0.389 nan 8.150 nan 0.000 0.443 270 A N -0.197 122.466 122.820 -0.262 0.000 1.898 270 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 270 A C 2.475 180.039 177.584 -0.035 0.000 1.181 270 A CA 1.954 53.925 52.037 -0.111 0.000 0.620 270 A CB -0.954 18.031 19.000 -0.024 0.000 0.819 270 A HN 1.061 nan 8.150 nan 0.000 0.442 271 A N -0.372 122.394 122.820 -0.090 0.000 1.972 271 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 271 A C 2.111 179.738 177.584 0.072 0.000 1.169 271 A CA 1.455 53.477 52.037 -0.025 0.000 0.635 271 A CB -0.485 18.456 19.000 -0.098 0.000 0.810 271 A HN 0.512 nan 8.150 nan 0.000 0.446 272 L N -1.074 120.145 121.223 -0.006 0.000 2.046 272 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 272 L C 2.166 179.171 176.870 0.225 0.000 1.077 272 L CA 2.166 57.060 54.840 0.091 0.000 0.747 272 L CB -0.989 41.127 42.059 0.095 0.000 0.896 272 L HN 0.402 nan 8.230 nan 0.000 0.432 273 F N 0.610 120.673 119.950 0.189 0.000 2.216 273 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 273 F C 2.753 178.679 175.800 0.209 0.000 1.085 273 F CA 0.705 58.810 58.000 0.175 0.000 1.326 273 F CB -1.621 37.494 39.000 0.191 0.000 1.027 273 F HN 0.150 nan 8.300 nan 0.000 0.497 274 A N 0.493 123.613 122.820 0.501 0.000 1.902 274 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 274 A C 2.283 180.359 177.584 0.820 0.000 1.181 274 A CA 1.828 54.289 52.037 0.707 0.000 0.623 274 A CB -0.824 18.495 19.000 0.532 0.000 0.818 274 A HN 0.348 nan 8.150 nan 0.000 0.443 275 N N 0.067 119.152 118.700 0.640 0.000 2.084 275 N HA -0.117 4.622 4.740 -0.000 0.000 0.190 275 N C 1.776 177.595 175.510 0.516 0.000 1.030 275 N CA 1.736 55.177 53.050 0.652 0.000 0.849 275 N CB -0.373 38.365 38.487 0.420 0.000 1.012 275 N HN 0.558 nan 8.380 nan 0.000 0.423 276 I N 1.589 122.358 120.570 0.331 0.000 2.226 276 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 276 I C 2.426 178.657 176.117 0.190 0.000 1.100 276 I CA 0.952 62.396 61.300 0.239 0.000 1.374 276 I CB -0.226 37.895 38.000 0.203 0.000 1.057 276 I HN 0.117 nan 8.210 nan 0.000 0.413 277 Q N 0.163 120.000 119.800 0.062 0.000 2.124 277 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 277 Q C 2.284 178.216 176.000 -0.114 0.000 0.977 277 Q CA 1.390 57.082 55.803 -0.185 0.000 0.850 277 Q CB -0.410 27.736 28.738 -0.987 0.000 0.901 277 Q HN 0.397 nan 8.270 nan 0.000 0.429 278 L N -0.433 120.850 121.223 0.101 0.000 1.976 278 L HA -0.135 4.204 4.340 -0.000 0.000 0.209 278 L C 1.914 178.758 176.870 -0.044 0.000 1.071 278 L CA 1.818 56.639 54.840 -0.033 0.000 0.746 278 L CB -0.863 41.234 42.059 0.062 0.000 0.890 278 L HN 0.178 nan 8.230 nan 0.000 0.432 279 W N -0.078 121.207 121.300 -0.026 0.000 2.342 279 W HA -0.051 4.608 4.660 -0.000 0.000 0.297 279 W C 2.501 178.994 176.519 -0.042 0.000 1.213 279 W CA 1.770 59.114 57.345 -0.002 0.000 1.251 279 W CB -1.073 28.430 29.460 0.070 0.000 1.136 279 W HN 0.309 nan 8.180 nan 0.000 0.526 280 G N -0.383 108.523 108.800 0.177 0.000 2.394 280 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 280 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 280 G C 1.522 176.274 174.900 -0.246 0.000 1.165 280 G CA 0.781 45.952 45.100 0.117 0.000 0.784 280 G HN 0.251 nan 8.290 nan 0.000 0.535 281 L N 0.452 121.247 121.223 -0.714 0.000 2.109 281 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 281 L C 3.199 179.818 176.870 -0.417 0.000 1.086 281 L CA 1.231 55.403 54.840 -1.115 0.000 0.760 281 L CB -0.200 41.275 42.059 -0.974 0.000 0.910 281 L HN 0.284 nan 8.230 nan 0.000 0.437 282 A N 0.017 122.674 122.820 -0.272 0.000 1.902 282 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 282 A C 2.105 179.639 177.584 -0.082 0.000 1.181 282 A CA 1.567 53.505 52.037 -0.165 0.000 0.623 282 A CB -0.771 18.105 19.000 -0.207 0.000 0.818 282 A HN 0.474 nan 8.150 nan 0.000 0.443 283 L N -2.096 119.111 121.223 -0.027 0.000 2.291 283 L HA -0.127 4.212 4.340 -0.000 0.000 0.214 283 L C 2.450 179.353 176.870 0.055 0.000 1.120 283 L CA 1.134 55.997 54.840 0.038 0.000 0.799 283 L CB -0.418 41.707 42.059 0.110 0.000 0.925 283 L HN 0.632 nan 8.230 nan 0.000 0.446 284 Y N 1.655 121.881 120.300 -0.124 0.000 2.176 284 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 284 Y C 2.476 178.343 175.900 -0.055 0.000 1.122 284 Y CA 1.172 59.221 58.100 -0.086 0.000 1.128 284 Y CB 0.040 38.408 38.460 -0.154 0.000 1.005 284 Y HN 0.064 nan 8.280 nan 0.000 0.509 285 R N 0.077 120.566 120.500 -0.018 0.000 2.449 285 R HA 0.170 4.510 4.340 -0.000 0.000 0.262 285 R C 0.378 176.638 176.300 -0.067 0.000 1.006 285 R CA 0.503 56.551 56.100 -0.088 0.000 1.104 285 R CB -0.332 29.982 30.300 0.023 0.000 1.206 285 R HN 0.495 nan 8.270 nan 0.000 0.538 286 M N -0.254 119.311 119.600 -0.059 0.000 3.401 286 M HA 0.250 4.730 4.480 -0.000 0.000 0.488 286 M C -0.407 175.877 176.300 -0.028 0.000 1.561 286 M CA -0.153 55.125 55.300 -0.037 0.000 0.745 286 M CB 1.606 34.193 32.600 -0.022 0.000 1.531 286 M HN 0.383 nan 8.290 nan 0.000 0.548 287 G N 0.645 109.419 108.800 -0.043 0.000 2.586 287 G HA2 0.313 4.273 3.960 -0.000 0.000 0.105 287 G HA3 0.313 4.273 3.960 -0.000 0.000 0.105 287 G C -1.437 173.444 174.900 -0.032 0.000 1.129 287 G CA -0.747 44.340 45.100 -0.020 0.000 1.127 287 G HN 0.113 nan 8.290 nan 0.000 0.532 288 I N 2.472 123.048 120.570 0.011 0.000 2.353 288 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 288 I C -2.323 173.828 176.117 0.057 0.000 0.992 288 I CA -1.943 59.374 61.300 0.028 0.000 1.268 288 I CB 1.970 39.999 38.000 0.049 0.000 1.387 288 I HN 0.065 nan 8.210 nan 0.000 0.478 289 P HA 0.115 nan 4.420 nan 0.000 0.262 289 P C 0.121 177.451 177.300 0.049 0.000 1.199 289 P CA 0.607 63.738 63.100 0.052 0.000 0.763 289 P CB 0.580 32.218 31.700 -0.103 0.000 0.790 290 I N 2.114 122.723 120.570 0.064 0.000 4.706 290 I HA 0.083 4.253 4.170 -0.000 0.000 0.321 290 I C 1.279 177.445 176.117 0.081 0.000 1.249 290 I CA 0.290 61.640 61.300 0.083 0.000 1.321 290 I CB 0.361 38.418 38.000 0.095 0.000 1.342 290 I HN 0.198 nan 8.210 nan 0.000 0.463 291 L N 0.465 121.739 121.223 0.085 0.000 2.858 291 L HA 0.539 4.879 4.340 -0.000 0.000 0.251 291 L C 0.631 177.532 176.870 0.052 0.000 1.149 291 L CA -0.043 54.854 54.840 0.094 0.000 0.955 291 L CB 0.862 43.005 42.059 0.140 0.000 1.289 291 L HN 0.284 nan 8.230 nan 0.000 0.542 292 G N -0.886 107.880 108.800 -0.057 0.000 2.368 292 G HA2 0.132 4.091 3.960 -0.000 0.000 0.302 292 G HA3 0.132 4.091 3.960 -0.000 0.000 0.302 292 G C -1.651 172.920 174.900 -0.550 0.000 1.329 292 G CA -0.866 44.091 45.100 -0.239 0.000 0.935 292 G HN 0.028 nan 8.290 nan 0.000 0.590 293 H N -0.819 118.050 119.070 -0.335 0.000 2.690 293 H HA 0.717 5.273 4.556 -0.000 0.000 0.368 293 H C -0.740 174.093 175.328 -0.825 0.000 1.150 293 H CA -0.291 55.559 56.048 -0.329 0.000 1.174 293 H CB 2.256 32.008 29.762 -0.016 0.000 1.684 293 H HN 0.511 nan 8.280 nan 0.000 0.538 294 Y N 0.250 120.084 120.300 -0.777 0.000 3.253 294 Y HA 0.225 4.775 4.550 -0.000 0.000 0.267 294 Y C -0.179 175.564 175.900 -0.260 0.000 2.071 294 Y CA -0.550 57.205 58.100 -0.576 0.000 0.845 294 Y CB 0.652 38.630 38.460 -0.803 0.000 1.446 294 Y HN 0.648 nan 8.280 nan 0.000 0.587 295 E N -0.998 119.245 120.200 0.073 0.000 7.576 295 E HA 0.141 4.490 4.350 -0.000 0.000 0.451 295 E C -0.061 176.582 176.600 0.071 0.000 0.533 295 E CA 0.434 56.906 56.400 0.120 0.000 1.249 295 E CB -1.107 28.658 29.700 0.107 0.000 0.953 295 E HN 1.167 nan 8.360 nan 0.000 0.262 296 G N 0.800 109.648 108.800 0.081 0.000 2.143 296 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.248 296 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.248 296 G C 0.920 175.875 174.900 0.091 0.000 0.991 296 G CA 1.039 46.176 45.100 0.063 0.000 0.689 296 G HN 1.840 nan 8.290 nan 0.000 0.522 297 G N 0.126 109.001 108.800 0.125 0.000 4.315 297 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.280 297 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.280 297 G C 0.714 175.737 174.900 0.204 0.000 1.649 297 G CA 1.195 46.400 45.100 0.175 0.000 1.108 297 G HN 1.916 nan 8.290 nan 0.000 0.667 298 R N 1.581 122.203 120.500 0.204 0.000 2.822 298 R HA 0.674 5.014 4.340 -0.000 0.000 0.277 298 R C 0.748 177.123 176.300 0.124 0.000 1.102 298 R CA 0.220 56.446 56.100 0.210 0.000 1.207 298 R CB 0.176 30.590 30.300 0.190 0.000 1.139 298 R HN 1.559 nan 8.270 nan 0.000 0.557 299 A N 0.559 123.356 122.820 -0.038 0.000 2.507 299 A HA 0.261 4.581 4.320 -0.000 0.000 0.235 299 A C 0.667 178.142 177.584 -0.181 0.000 1.070 299 A CA -0.349 51.391 52.037 -0.494 0.000 0.768 299 A CB 0.574 19.269 19.000 -0.509 0.000 1.011 299 A HN 0.587 nan 8.150 nan 0.000 0.502 300 V N 0.669 120.372 119.914 -0.351 0.000 3.426 300 V HA 0.206 4.325 4.120 -0.000 0.000 0.271 300 V C 0.058 175.924 176.094 -0.379 0.000 1.530 300 V CA 1.057 63.111 62.300 -0.410 0.000 1.021 300 V CB 0.131 31.787 31.823 -0.279 0.000 0.824 300 V HN 1.000 nan 8.190 nan 0.000 0.432 301 D N -1.870 118.385 120.400 -0.243 0.000 2.615 301 D HA 0.583 5.223 4.640 -0.000 0.000 0.267 301 D C -0.031 176.232 176.300 -0.061 0.000 1.236 301 D CA 0.826 54.755 54.000 -0.119 0.000 0.839 301 D CB 2.084 42.849 40.800 -0.058 0.000 1.380 301 D HN 0.430 nan 8.370 nan 0.000 0.433 302 G N -0.148 108.658 108.800 0.011 0.000 2.627 302 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 302 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 302 G C 1.058 175.973 174.900 0.024 0.000 1.331 302 G CA -0.175 44.955 45.100 0.049 0.000 0.891 302 G HN 0.606 nan 8.290 nan 0.000 0.539 303 I N 0.664 121.267 120.570 0.055 0.000 2.208 303 I HA -0.159 4.010 4.170 -0.000 0.000 0.245 303 I C 3.240 179.388 176.117 0.052 0.000 1.097 303 I CA 2.250 63.603 61.300 0.088 0.000 1.363 303 I CB -0.849 37.204 38.000 0.089 0.000 1.051 303 I HN 0.758 nan 8.210 nan 0.000 0.413 304 A N 0.243 123.058 122.820 -0.008 0.000 1.933 304 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 304 A C 2.304 179.785 177.584 -0.171 0.000 1.175 304 A CA 1.520 53.511 52.037 -0.077 0.000 0.628 304 A CB -0.937 18.000 19.000 -0.105 0.000 0.814 304 A HN 0.481 nan 8.150 nan 0.000 0.444 305 Y N -1.558 118.623 120.300 -0.199 0.000 2.133 305 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 305 Y C 2.210 178.110 175.900 -0.000 0.000 1.134 305 Y CA 1.808 59.785 58.100 -0.206 0.000 1.133 305 Y CB -0.512 37.772 38.460 -0.294 0.000 0.987 305 Y HN 0.451 nan 8.280 nan 0.000 0.502 306 Y N -0.441 119.831 120.300 -0.046 0.000 2.497 306 Y HA -0.126 4.423 4.550 -0.000 0.000 0.292 306 Y C 1.175 177.099 175.900 0.039 0.000 1.137 306 Y CA 0.282 58.451 58.100 0.115 0.000 1.285 306 Y CB 0.140 38.655 38.460 0.093 0.000 0.991 306 Y HN 0.118 nan 8.280 nan 0.000 0.556 307 L N -0.082 121.153 121.223 0.021 0.000 2.700 307 L HA 0.115 4.455 4.340 -0.000 0.000 0.234 307 L C 0.839 177.501 176.870 -0.346 0.000 1.156 307 L CA -0.334 54.389 54.840 -0.195 0.000 0.946 307 L CB -0.015 41.854 42.059 -0.316 0.000 1.216 307 L HN 0.014 nan 8.230 nan 0.000 0.493 308 S N -1.120 114.322 115.700 -0.430 0.000 2.652 308 S HA 0.394 4.863 4.470 -0.000 0.000 0.270 308 S C 0.237 174.397 174.600 -0.734 0.000 1.243 308 S CA -0.503 57.359 58.200 -0.563 0.000 0.999 308 S CB 1.372 64.128 63.200 -0.740 0.000 0.973 308 S HN 0.057 nan 8.310 nan 0.000 0.544 309 T N 3.204 117.478 114.554 -0.467 0.000 2.767 309 T HA 0.417 4.766 4.350 -0.000 0.000 0.284 309 T C -1.881 172.802 174.700 -0.029 0.000 0.973 309 T CA -1.133 60.730 62.100 -0.394 0.000 0.996 309 T CB 1.321 70.213 68.868 0.039 0.000 0.927 309 T HN 0.463 nan 8.240 nan 0.000 0.456 310 P HA -0.011 nan 4.420 nan 0.000 0.221 310 P C 0.362 177.767 177.300 0.174 0.000 1.150 310 P CA 0.380 63.565 63.100 0.141 0.000 0.800 310 P CB -0.189 31.595 31.700 0.140 0.000 0.787 311 Y N 0.388 120.750 120.300 0.102 0.000 2.741 311 Y HA 0.273 4.822 4.550 -0.000 0.000 0.351 311 Y C 1.411 177.370 175.900 0.099 0.000 1.274 311 Y CA 0.190 58.354 58.100 0.106 0.000 1.482 311 Y CB -0.464 38.063 38.460 0.111 0.000 1.357 311 Y HN 0.093 nan 8.280 nan 0.000 0.657 312 G N 0.362 109.005 108.800 -0.261 0.000 3.914 312 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.187 312 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.187 312 G C 0.176 175.012 174.900 -0.106 0.000 0.927 312 G CA 0.225 45.055 45.100 -0.449 0.000 0.893 312 G HN 0.645 nan 8.290 nan 0.000 0.354 313 L N 0.960 122.155 121.223 -0.047 0.000 3.503 313 L HA 0.466 4.806 4.340 -0.000 0.000 0.327 313 L C 0.522 177.373 176.870 -0.031 0.000 1.108 313 L CA 1.166 55.979 54.840 -0.044 0.000 1.214 313 L CB 1.327 43.359 42.059 -0.044 0.000 1.806 313 L HN 0.553 nan 8.230 nan 0.000 0.610 314 S N -1.901 113.797 115.700 -0.003 0.000 2.611 314 S HA 0.581 5.051 4.470 -0.000 0.000 0.268 314 S C -0.429 174.189 174.600 0.029 0.000 1.156 314 S CA -0.308 57.895 58.200 0.005 0.000 0.817 314 S CB 1.162 64.352 63.200 -0.015 0.000 1.122 314 S HN 0.081 nan 8.310 nan 0.000 0.466 315 S N 0.209 115.928 115.700 0.031 0.000 2.579 315 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 315 S C -0.144 174.453 174.600 -0.004 0.000 1.345 315 S CA -0.585 57.632 58.200 0.028 0.000 1.031 315 S CB 0.355 63.569 63.200 0.023 0.000 0.892 315 S HN 1.010 nan 8.310 nan 0.000 0.529 316 V N 3.354 123.246 119.914 -0.036 0.000 2.378 316 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 316 V C 0.358 176.398 176.094 -0.090 0.000 1.016 316 V CA -0.538 61.739 62.300 -0.040 0.000 0.840 316 V CB 0.856 32.676 31.823 -0.005 0.000 0.994 316 V HN 1.000 nan 8.190 nan 0.000 0.431 317 I N 2.405 122.941 120.570 -0.057 0.000 4.327 317 I HA 0.020 4.190 4.170 -0.000 0.000 0.331 317 I C 2.131 178.228 176.117 -0.035 0.000 1.348 317 I CA 0.495 61.758 61.300 -0.061 0.000 1.152 317 I CB 0.708 38.683 38.000 -0.041 0.000 1.151 317 I HN 0.685 nan 8.210 nan 0.000 0.410 318 S N 0.023 115.709 115.700 -0.022 0.000 2.382 318 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 318 S C 0.606 175.207 174.600 0.000 0.000 1.027 318 S CA 0.840 59.031 58.200 -0.014 0.000 0.991 318 S CB -0.264 62.925 63.200 -0.019 0.000 0.823 318 S HN 0.298 nan 8.310 nan 0.000 0.469 319 D N 2.479 122.893 120.400 0.023 0.000 2.453 319 D HA 0.333 4.973 4.640 -0.000 0.000 0.238 319 D C -1.952 174.387 176.300 0.065 0.000 1.088 319 D CA -1.625 52.418 54.000 0.073 0.000 0.854 319 D CB 1.953 42.853 40.800 0.165 0.000 1.076 319 D HN 0.238 nan 8.370 nan 0.000 0.533 320 P HA 0.032 nan 4.420 nan 0.000 0.221 320 P C 1.865 179.195 177.300 0.051 0.000 1.152 320 P CA 0.161 63.269 63.100 0.012 0.000 0.851 320 P CB 0.562 32.268 31.700 0.010 0.000 0.833 321 I N -1.846 118.792 120.570 0.113 0.000 2.394 321 I HA -0.198 3.971 4.170 -0.000 0.000 0.251 321 I C 2.654 178.931 176.117 0.267 0.000 1.136 321 I CA 1.635 63.040 61.300 0.174 0.000 1.425 321 I CB -1.428 36.709 38.000 0.227 0.000 1.079 321 I HN -0.123 nan 8.210 nan 0.000 0.425 322 H N 2.034 121.258 119.070 0.257 0.000 2.321 322 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 322 H C 2.195 177.614 175.328 0.152 0.000 1.087 322 H CA 1.877 58.109 56.048 0.307 0.000 1.319 322 H CB -0.244 29.686 29.762 0.279 0.000 1.379 322 H HN 0.418 nan 8.280 nan 0.000 0.501 323 A N 0.258 122.979 122.820 -0.165 0.000 1.902 323 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 323 A C 2.446 180.053 177.584 0.039 0.000 1.181 323 A CA 1.685 53.608 52.037 -0.190 0.000 0.623 323 A CB -0.767 17.988 19.000 -0.408 0.000 0.818 323 A HN 0.417 nan 8.150 nan 0.000 0.443 324 I N -0.413 120.156 120.570 -0.002 0.000 2.179 324 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 324 I C 2.445 178.491 176.117 -0.117 0.000 1.088 324 I CA 1.094 62.388 61.300 -0.011 0.000 1.357 324 I CB -0.335 37.662 38.000 -0.005 0.000 1.051 324 I HN 0.139 nan 8.210 nan 0.000 0.409 325 V N -0.493 119.255 119.914 -0.278 0.000 2.307 325 V HA -0.311 3.808 4.120 -0.000 0.000 0.245 325 V C 2.287 178.158 176.094 -0.373 0.000 1.045 325 V CA 1.885 63.878 62.300 -0.512 0.000 1.024 325 V CB -0.994 30.048 31.823 -1.302 0.000 0.651 325 V HN 0.444 nan 8.190 nan 0.000 0.449 326 Y N 0.321 120.377 120.300 -0.408 0.000 2.165 326 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 326 Y C 2.505 178.312 175.900 -0.155 0.000 1.155 326 Y CA 2.190 60.094 58.100 -0.326 0.000 1.164 326 Y CB -0.276 37.937 38.460 -0.412 0.000 0.978 326 Y HN 0.209 nan 8.280 nan 0.000 0.513 327 M N -0.600 118.844 119.600 -0.259 0.000 2.086 327 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 327 M C 2.047 178.213 176.300 -0.223 0.000 1.067 327 M CA 2.106 57.259 55.300 -0.244 0.000 1.116 327 M CB -0.318 32.290 32.600 0.014 0.000 1.348 327 M HN 0.354 nan 8.290 nan 0.000 0.407 328 I N 0.121 120.590 120.570 -0.168 0.000 2.226 328 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 328 I C 2.591 178.630 176.117 -0.129 0.000 1.100 328 I CA 1.164 62.384 61.300 -0.132 0.000 1.374 328 I CB -0.626 37.300 38.000 -0.123 0.000 1.057 328 I HN 0.387 nan 8.210 nan 0.000 0.413 329 A N 0.370 123.093 122.820 -0.163 0.000 1.883 329 A HA -0.282 4.037 4.320 -0.000 0.000 0.217 329 A C 2.277 179.897 177.584 0.061 0.000 1.186 329 A CA 2.119 54.115 52.037 -0.070 0.000 0.624 329 A CB -0.595 18.331 19.000 -0.123 0.000 0.822 329 A HN 0.396 nan 8.150 nan 0.000 0.444 330 M N 0.078 119.641 119.600 -0.061 0.000 2.132 330 M HA 0.016 4.495 4.480 -0.000 0.000 0.263 330 M C 1.808 178.079 176.300 -0.048 0.000 1.065 330 M CA 1.381 56.702 55.300 0.035 0.000 1.122 330 M CB -0.714 31.762 32.600 -0.207 0.000 1.365 330 M HN 0.394 nan 8.290 nan 0.000 0.411 331 I N 0.406 120.923 120.570 -0.088 0.000 2.118 331 I HA -0.330 3.839 4.170 -0.000 0.000 0.241 331 I C 2.322 178.405 176.117 -0.057 0.000 1.070 331 I CA 1.939 63.200 61.300 -0.065 0.000 1.327 331 I CB -0.750 37.212 38.000 -0.062 0.000 1.034 331 I HN 0.450 nan 8.210 nan 0.000 0.405 332 I N -1.809 118.726 120.570 -0.058 0.000 2.439 332 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 332 I C 2.381 178.442 176.117 -0.093 0.000 1.139 332 I CA 1.416 62.673 61.300 -0.071 0.000 1.438 332 I CB -1.046 36.915 38.000 -0.065 0.000 1.085 332 I HN 0.067 nan 8.210 nan 0.000 0.427 333 T N 0.848 115.365 114.554 -0.063 0.000 2.788 333 T HA -0.140 4.209 4.350 -0.000 0.000 0.268 333 T C 2.031 176.697 174.700 -0.057 0.000 1.044 333 T CA 1.917 63.959 62.100 -0.098 0.000 1.139 333 T CB -0.578 68.229 68.868 -0.101 0.000 0.867 333 T HN 0.516 nan 8.240 nan 0.000 0.454 334 C N 0.899 120.179 119.300 -0.034 0.000 2.440 334 C HA 0.043 4.503 4.460 -0.000 0.000 0.278 334 C C 2.843 177.823 174.990 -0.018 0.000 1.295 334 C CA -0.100 58.918 59.018 0.000 0.000 1.738 334 C CB -1.155 26.567 27.740 -0.030 0.000 1.987 334 C HN 0.355 nan 8.230 nan 0.000 0.492 335 V N 1.016 120.892 119.914 -0.064 0.000 2.332 335 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 335 V C 2.459 178.452 176.094 -0.167 0.000 1.055 335 V CA 2.337 64.585 62.300 -0.086 0.000 1.038 335 V CB -0.676 31.095 31.823 -0.087 0.000 0.651 335 V HN 0.617 nan 8.190 nan 0.000 0.450 336 M N -0.675 118.756 119.600 -0.283 0.000 2.067 336 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 336 M C 2.050 177.885 176.300 -0.775 0.000 1.069 336 M CA 2.229 57.172 55.300 -0.596 0.000 1.117 336 M CB -0.221 31.990 32.600 -0.648 0.000 1.334 336 M HN 0.318 nan 8.290 nan 0.000 0.407 337 F N -0.327 119.460 119.950 -0.271 0.000 2.604 337 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 337 F C 2.279 178.126 175.800 0.079 0.000 1.131 337 F CA 0.666 58.653 58.000 -0.021 0.000 1.457 337 F CB -0.521 38.518 39.000 0.064 0.000 1.095 337 F HN 0.303 nan 8.300 nan 0.000 0.574 338 G N 0.419 109.307 108.800 0.147 0.000 2.394 338 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 338 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 338 G C 1.669 176.678 174.900 0.182 0.000 1.165 338 G CA 0.519 45.717 45.100 0.163 0.000 0.784 338 G HN 0.322 nan 8.290 nan 0.000 0.535 339 I N 0.086 120.670 120.570 0.024 0.000 2.315 339 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 339 I C 2.018 178.217 176.117 0.138 0.000 1.117 339 I CA 0.638 61.943 61.300 0.007 0.000 1.404 339 I CB -0.181 37.753 38.000 -0.111 0.000 1.071 339 I HN 0.018 nan 8.210 nan 0.000 0.419 340 F N -0.714 119.315 119.950 0.130 0.000 2.604 340 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 340 F C 1.928 177.837 175.800 0.181 0.000 1.131 340 F CA 0.218 58.301 58.000 0.139 0.000 1.457 340 F CB -0.820 38.300 39.000 0.200 0.000 1.095 340 F HN 0.296 nan 8.300 nan 0.000 0.574 341 W N 0.066 121.506 121.300 0.234 0.000 3.256 341 W HA 0.143 4.803 4.660 -0.000 0.000 0.269 341 W C 0.874 177.443 176.519 0.083 0.000 1.310 341 W CA 0.465 57.895 57.345 0.141 0.000 1.673 341 W CB 0.418 29.950 29.460 0.120 0.000 1.115 341 W HN -0.188 nan 8.180 nan 0.000 0.686 342 V N -0.100 119.897 119.914 0.138 0.000 2.521 342 V HA -0.097 4.023 4.120 -0.000 0.000 0.239 342 V C 1.802 177.883 176.094 -0.021 0.000 1.053 342 V CA 1.413 63.740 62.300 0.044 0.000 1.073 342 V CB -0.494 31.370 31.823 0.069 0.000 0.746 342 V HN -0.089 nan 8.190 nan 0.000 0.476 343 E N -0.229 119.993 120.200 0.037 0.000 2.427 343 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 343 E C 0.612 177.145 176.600 -0.112 0.000 1.028 343 E CA 0.829 57.227 56.400 -0.004 0.000 0.864 343 E CB 0.357 30.101 29.700 0.072 0.000 0.813 343 E HN 0.462 nan 8.360 nan 0.000 0.514 344 T N 0.268 114.712 114.554 -0.183 0.000 3.348 344 T HA 0.119 4.469 4.350 -0.000 0.000 0.328 344 T C -1.582 172.786 174.700 -0.555 0.000 0.913 344 T CA -0.306 61.550 62.100 -0.406 0.000 1.043 344 T CB 0.607 69.186 68.868 -0.481 0.000 1.021 344 T HN 0.019 nan 8.240 nan 0.000 0.461 345 T N 2.550 116.725 114.554 -0.633 0.000 1.058 345 T HA 0.161 4.510 4.350 -0.000 0.000 0.720 345 T C 0.462 174.430 174.700 -1.220 0.000 0.979 345 T CA 0.389 61.990 62.100 -0.831 0.000 3.809 345 T CB -1.375 66.952 68.868 -0.901 0.000 2.164 345 T HN 1.282 nan 8.240 nan 0.000 0.397 346 G N 1.031 109.423 108.800 -0.680 0.000 3.100 346 G HA2 0.824 4.784 3.960 -0.000 0.000 0.174 346 G HA3 0.824 4.784 3.960 -0.000 0.000 0.174 346 G C -1.641 173.236 174.900 -0.037 0.000 1.136 346 G CA -0.347 44.517 45.100 -0.393 0.000 0.881 346 G HN 1.068 nan 8.290 nan 0.000 0.616 347 L N -0.279 120.968 121.223 0.040 0.000 2.582 347 L HA 0.685 5.024 4.340 -0.000 0.000 0.257 347 L C -2.105 174.794 176.870 0.048 0.000 0.974 347 L CA -0.551 54.333 54.840 0.072 0.000 0.851 347 L CB 2.360 44.504 42.059 0.141 0.000 1.424 347 L HN 0.646 nan 8.230 nan 0.000 0.412 348 D N 3.023 123.446 120.400 0.040 0.000 2.163 348 D HA 0.683 5.323 4.640 -0.000 0.000 0.248 348 D C -2.272 174.055 176.300 0.044 0.000 1.035 348 D CA -1.630 52.388 54.000 0.030 0.000 0.872 348 D CB 2.451 43.260 40.800 0.015 0.000 1.183 348 D HN 0.397 nan 8.370 nan 0.000 0.445 349 P HA 0.115 nan 4.420 nan 0.000 0.242 349 P C 1.025 178.340 177.300 0.025 0.000 1.104 349 P CA 0.189 63.315 63.100 0.042 0.000 0.987 349 P CB 0.543 32.275 31.700 0.052 0.000 1.076 350 K N 0.731 121.145 120.400 0.023 0.000 2.097 350 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 350 K C 1.363 177.975 176.600 0.019 0.000 1.049 350 K CA 1.738 58.038 56.287 0.022 0.000 0.933 350 K CB -0.110 32.403 32.500 0.022 0.000 0.717 350 K HN -0.060 nan 8.250 nan 0.000 0.442 351 S N -0.155 115.555 115.700 0.015 0.000 2.559 351 S HA 0.126 4.596 4.470 -0.000 0.000 0.226 351 S C 1.126 175.732 174.600 0.010 0.000 1.000 351 S CA -0.393 57.815 58.200 0.013 0.000 0.948 351 S CB 0.248 63.453 63.200 0.009 0.000 0.870 351 S HN 0.277 nan 8.310 nan 0.000 0.497 352 M N 1.832 121.440 119.600 0.013 0.000 2.374 352 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 352 M C 2.033 178.339 176.300 0.009 0.000 1.067 352 M CA 1.043 56.352 55.300 0.015 0.000 1.103 352 M CB -0.229 32.387 32.600 0.027 0.000 1.402 352 M HN 0.423 nan 8.290 nan 0.000 0.444 353 A N 0.831 123.651 122.820 0.001 0.000 1.883 353 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 353 A C 1.962 179.548 177.584 0.003 0.000 1.186 353 A CA 1.948 53.977 52.037 -0.013 0.000 0.624 353 A CB -0.404 18.586 19.000 -0.017 0.000 0.822 353 A HN 0.585 nan 8.150 nan 0.000 0.444 354 K N -1.512 118.895 120.400 0.013 0.000 2.358 354 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 354 K C 1.909 178.515 176.600 0.011 0.000 1.025 354 K CA 0.075 56.374 56.287 0.021 0.000 1.104 354 K CB 0.305 32.820 32.500 0.026 0.000 0.855 354 K HN 0.368 nan 8.250 nan 0.000 0.531 355 R N 1.747 122.249 120.500 0.004 0.000 2.092 355 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 355 R C 2.248 178.542 176.300 -0.011 0.000 1.119 355 R CA 1.342 57.440 56.100 -0.004 0.000 0.970 355 R CB -0.165 30.133 30.300 -0.003 0.000 0.864 355 R HN 0.298 nan 8.270 nan 0.000 0.440 356 I N -1.387 119.176 120.570 -0.011 0.000 2.333 356 I HA 0.013 4.183 4.170 -0.000 0.000 0.246 356 I C 0.637 176.745 176.117 -0.015 0.000 1.106 356 I CA 0.574 61.859 61.300 -0.025 0.000 1.411 356 I CB -0.183 37.794 38.000 -0.038 0.000 1.082 356 I HN -0.161 nan 8.210 nan 0.000 0.420 357 K N 3.071 123.474 120.400 0.005 0.000 2.263 357 K HA 0.201 4.521 4.320 -0.000 0.000 0.282 357 K C 0.253 176.864 176.600 0.018 0.000 1.089 357 K CA -0.144 56.156 56.287 0.021 0.000 0.907 357 K CB 0.433 32.954 32.500 0.035 0.000 1.148 357 K HN 0.581 nan 8.250 nan 0.000 0.470 358 K N 0.965 121.374 120.400 0.015 0.000 2.603 358 K HA 0.171 4.491 4.320 -0.000 0.000 0.205 358 K C -0.359 176.263 176.600 0.036 0.000 1.500 358 K CA -0.289 56.004 56.287 0.010 0.000 1.059 358 K CB 0.506 32.991 32.500 -0.026 0.000 1.416 358 K HN 0.423 nan 8.250 nan 0.000 0.562 359 S N -0.457 115.263 115.700 0.033 0.000 2.587 359 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 359 S C 0.085 174.762 174.600 0.127 0.000 1.154 359 S CA -0.576 57.679 58.200 0.091 0.000 0.824 359 S CB 1.556 64.511 63.200 -0.410 0.000 1.118 359 S HN 0.201 nan 8.310 nan 0.000 0.462 360 G N 0.564 109.552 108.800 0.312 0.000 3.434 360 G HA2 0.720 4.680 3.960 -0.000 0.000 0.192 360 G HA3 0.720 4.680 3.960 -0.000 0.000 0.192 360 G C -0.083 174.917 174.900 0.167 0.000 1.704 360 G CA -0.282 44.945 45.100 0.211 0.000 0.936 360 G HN 1.459 nan 8.290 nan 0.000 0.623 361 A N -0.985 121.980 122.820 0.241 0.000 2.342 361 A HA 0.761 5.080 4.320 -0.000 0.000 0.323 361 A C -1.595 176.245 177.584 0.426 0.000 1.125 361 A CA -0.428 51.725 52.037 0.194 0.000 0.785 361 A CB 1.119 20.161 19.000 0.070 0.000 1.221 361 A HN 0.257 nan 8.150 nan 0.000 0.463 362 F N 1.156 121.122 119.950 0.027 0.000 2.577 362 F HA 0.423 4.950 4.527 -0.000 0.000 0.318 362 F C 1.323 177.138 175.800 0.025 0.000 1.065 362 F CA -1.361 56.663 58.000 0.039 0.000 0.929 362 F CB 1.657 40.675 39.000 0.029 0.000 1.237 362 F HN 0.288 nan 8.300 nan 0.000 0.468 363 V N 0.615 120.647 119.914 0.197 0.000 2.343 363 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 363 V C -1.424 174.734 176.094 0.106 0.000 1.051 363 V CA 0.918 63.288 62.300 0.116 0.000 1.036 363 V CB -1.882 29.986 31.823 0.077 0.000 0.654 363 V HN 0.544 nan 8.190 nan 0.000 0.451 364 P HA 0.383 nan 4.420 nan 0.000 0.276 364 P C 0.441 177.815 177.300 0.124 0.000 1.230 364 P CA 1.239 64.457 63.100 0.197 0.000 0.776 364 P CB 1.423 33.226 31.700 0.171 0.000 0.888 365 G N 2.092 110.933 108.800 0.068 0.000 3.845 365 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.198 365 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.198 365 G C -0.356 174.442 174.900 -0.170 0.000 0.890 365 G CA -0.278 44.801 45.100 -0.035 0.000 0.885 365 G HN 0.428 nan 8.290 nan 0.000 0.407 366 I N 1.707 122.129 120.570 -0.246 0.000 2.354 366 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 366 I C -0.357 175.302 176.117 -0.764 0.000 0.989 366 I CA -0.722 60.401 61.300 -0.295 0.000 1.188 366 I CB 1.441 39.416 38.000 -0.040 0.000 1.342 366 I HN 0.062 nan 8.210 nan 0.000 0.457 367 R N 5.508 125.574 120.500 -0.723 0.000 2.505 367 R HA 0.414 4.754 4.340 -0.000 0.000 0.284 367 R C -2.393 173.679 176.300 -0.380 0.000 1.324 367 R CA -1.431 54.116 56.100 -0.922 0.000 1.432 367 R CB -0.020 29.953 30.300 -0.545 0.000 1.107 367 R HN 0.343 nan 8.270 nan 0.000 0.587 368 P HA -0.117 nan 4.420 nan 0.000 0.270 368 P C 0.508 177.766 177.300 -0.071 0.000 1.167 368 P CA 0.752 63.803 63.100 -0.082 0.000 0.759 368 P CB 0.541 32.328 31.700 0.145 0.000 0.777 369 G N 1.163 109.893 108.800 -0.116 0.000 5.542 369 G HA2 0.021 3.981 3.960 -0.000 0.000 0.207 369 G HA3 0.021 3.981 3.960 -0.000 0.000 0.207 369 G C 0.594 175.450 174.900 -0.073 0.000 0.764 369 G CA -0.089 44.971 45.100 -0.067 0.000 0.692 369 G HN 0.532 nan 8.290 nan 0.000 0.330 370 E N 0.434 120.591 120.200 -0.071 0.000 2.046 370 E HA -0.018 4.331 4.350 -0.000 0.000 0.190 370 E C 0.960 177.588 176.600 0.047 0.000 0.982 370 E CA 0.529 56.922 56.400 -0.011 0.000 0.800 370 E CB 0.035 29.775 29.700 0.066 0.000 0.756 370 E HN 0.567 nan 8.360 nan 0.000 0.449 371 Q N 1.126 120.970 119.800 0.074 0.000 2.337 371 Q HA 0.083 4.423 4.340 -0.000 0.000 0.270 371 Q C -0.645 175.379 176.000 0.041 0.000 1.002 371 Q CA 0.501 56.346 55.803 0.070 0.000 0.888 371 Q CB 1.188 29.969 28.738 0.072 0.000 1.222 371 Q HN 0.155 nan 8.270 nan 0.000 0.400 372 T N -1.887 112.695 114.554 0.047 0.000 2.824 372 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 372 T C 0.643 175.378 174.700 0.059 0.000 0.993 372 T CA -0.491 61.624 62.100 0.024 0.000 0.967 372 T CB 1.744 70.597 68.868 -0.026 0.000 0.960 372 T HN 0.573 nan 8.240 nan 0.000 0.441 373 A N 2.936 125.782 122.820 0.043 0.000 1.902 373 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 373 A C 1.104 178.734 177.584 0.077 0.000 1.181 373 A CA 0.989 53.056 52.037 0.050 0.000 0.623 373 A CB -0.282 18.738 19.000 0.034 0.000 0.818 373 A HN 0.771 nan 8.150 nan 0.000 0.443 374 K N -3.041 117.427 120.400 0.113 0.000 2.238 374 K HA 0.537 4.857 4.320 -0.000 0.000 0.239 374 K C -1.130 175.670 176.600 0.335 0.000 0.987 374 K CA -0.800 55.599 56.287 0.186 0.000 0.857 374 K CB 1.345 33.955 32.500 0.184 0.000 1.154 374 K HN 0.314 nan 8.250 nan 0.000 0.439 375 Y N 0.423 120.782 120.300 0.099 0.000 3.455 375 Y HA -0.192 4.357 4.550 -0.000 0.000 0.216 375 Y C 0.203 176.270 175.900 0.278 0.000 1.749 375 Y CA -0.027 58.165 58.100 0.153 0.000 1.633 375 Y CB -1.210 37.295 38.460 0.075 0.000 1.616 375 Y HN 0.663 nan 8.280 nan 0.000 0.548 376 I N -2.470 118.303 120.570 0.338 0.000 4.724 376 I HA 0.012 4.182 4.170 -0.000 0.000 0.398 376 I C 1.290 177.291 176.117 -0.194 0.000 1.074 376 I CA 0.191 61.484 61.300 -0.011 0.000 1.395 376 I CB 0.294 38.308 38.000 0.023 0.000 2.372 376 I HN 0.037 nan 8.210 nan 0.000 0.746 377 E N 1.312 121.552 120.200 0.066 0.000 2.051 377 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 377 E C 1.909 178.500 176.600 -0.015 0.000 0.991 377 E CA 2.209 58.635 56.400 0.043 0.000 0.799 377 E CB -0.462 29.302 29.700 0.106 0.000 0.748 377 E HN 0.706 nan 8.360 nan 0.000 0.449 378 H N 0.760 119.820 119.070 -0.017 0.000 2.353 378 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 378 H C 1.784 177.102 175.328 -0.016 0.000 1.103 378 H CA 1.632 57.669 56.048 -0.018 0.000 1.293 378 H CB -0.519 29.221 29.762 -0.036 0.000 1.372 378 H HN 0.100 nan 8.280 nan 0.000 0.501 379 R N 0.154 120.158 120.500 -0.826 0.000 2.127 379 R HA -0.039 4.300 4.340 -0.000 0.000 0.238 379 R C 2.571 178.666 176.300 -0.342 0.000 1.134 379 R CA 0.968 56.734 56.100 -0.557 0.000 0.975 379 R CB 0.006 29.936 30.300 -0.618 0.000 0.865 379 R HN 0.249 nan 8.270 nan 0.000 0.447 380 L N 1.007 122.094 121.223 -0.227 0.000 2.095 380 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 380 L C 1.358 178.257 176.870 0.048 0.000 1.080 380 L CA 1.725 56.531 54.840 -0.057 0.000 0.759 380 L CB -0.396 41.636 42.059 -0.044 0.000 0.914 380 L HN 0.110 nan 8.230 nan 0.000 0.439 381 K N -0.863 119.554 120.400 0.028 0.000 2.504 381 K HA -0.007 4.313 4.320 -0.000 0.000 0.199 381 K C 1.688 178.339 176.600 0.085 0.000 1.028 381 K CA -0.061 56.264 56.287 0.063 0.000 1.164 381 K CB 0.474 33.010 32.500 0.059 0.000 0.877 381 K HN 0.056 nan 8.250 nan 0.000 0.508 382 R N -0.634 119.937 120.500 0.119 0.000 2.310 382 R HA 0.099 4.439 4.340 -0.000 0.000 0.199 382 R C 1.075 177.514 176.300 0.232 0.000 0.891 382 R CA 0.577 56.769 56.100 0.153 0.000 1.060 382 R CB 0.105 30.501 30.300 0.161 0.000 1.188 382 R HN 0.251 nan 8.270 nan 0.000 0.607 383 Y N 0.168 120.466 120.300 -0.003 0.000 2.243 383 Y HA 0.196 4.746 4.550 -0.000 0.000 0.293 383 Y C 0.802 176.715 175.900 0.022 0.000 1.124 383 Y CA 0.568 58.671 58.100 0.005 0.000 1.159 383 Y CB 0.611 39.072 38.460 0.002 0.000 1.008 383 Y HN -0.143 nan 8.280 nan 0.000 0.527 384 I N 0.713 121.391 120.570 0.179 0.000 2.436 384 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 384 I C -2.457 173.715 176.117 0.093 0.000 1.010 384 I CA -2.536 58.834 61.300 0.117 0.000 1.098 384 I CB 1.893 39.968 38.000 0.125 0.000 1.266 384 I HN -0.188 nan 8.210 nan 0.000 0.434 385 P HA 0.052 nan 4.420 nan 0.000 0.270 385 P C -2.571 174.747 177.300 0.030 0.000 1.221 385 P CA -0.792 62.345 63.100 0.061 0.000 0.788 385 P CB -0.190 31.546 31.700 0.060 0.000 0.904 386 P HA 0.308 nan 4.420 nan 0.000 0.284 386 P C -0.528 176.777 177.300 0.008 0.000 1.432 386 P CA 0.068 63.164 63.100 -0.006 0.000 0.929 386 P CB 0.484 32.153 31.700 -0.052 0.000 1.158 387 L N 3.268 124.524 121.223 0.054 0.000 4.639 387 L HA 0.082 4.422 4.340 -0.000 0.000 0.462 387 L C 1.118 178.070 176.870 0.136 0.000 1.019 387 L CA 0.699 55.593 54.840 0.089 0.000 1.733 387 L CB 0.178 42.312 42.059 0.127 0.000 1.673 387 L HN 0.344 nan 8.230 nan 0.000 0.613 388 T N -4.116 110.528 114.554 0.149 0.000 3.074 388 T HA 0.521 4.871 4.350 -0.000 0.000 0.258 388 T C 0.233 175.045 174.700 0.186 0.000 0.891 388 T CA 0.586 62.851 62.100 0.275 0.000 0.867 388 T CB 0.568 69.654 68.868 0.364 0.000 1.261 388 T HN -0.051 nan 8.240 nan 0.000 0.537 389 V N -2.018 117.958 119.914 0.105 0.000 3.230 389 V HA 0.665 4.784 4.120 -0.000 0.000 0.302 389 V C -0.100 176.019 176.094 0.041 0.000 1.421 389 V CA -1.185 61.156 62.300 0.068 0.000 1.065 389 V CB 1.556 33.419 31.823 0.065 0.000 1.097 389 V HN 0.089 nan 8.190 nan 0.000 0.460 390 M N -1.253 118.364 119.600 0.029 0.000 2.990 390 M HA -0.149 4.331 4.480 -0.000 0.000 0.206 390 M C 0.535 176.846 176.300 0.018 0.000 0.594 390 M CA 1.326 56.636 55.300 0.016 0.000 0.787 390 M CB -2.800 29.802 32.600 0.003 0.000 2.812 390 M HN 1.080 nan 8.290 nan 0.000 0.300 391 S N -1.457 114.270 115.700 0.046 0.000 2.976 391 S HA 0.180 4.650 4.470 -0.000 0.000 0.252 391 S C 1.098 175.769 174.600 0.118 0.000 0.940 391 S CA 0.382 58.648 58.200 0.111 0.000 1.283 391 S CB 0.518 63.744 63.200 0.044 0.000 1.194 391 S HN 0.571 nan 8.310 nan 0.000 0.662 392 S N 2.457 118.192 115.700 0.059 0.000 2.345 392 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 392 S C 2.243 176.861 174.600 0.031 0.000 1.031 392 S CA 0.788 59.002 58.200 0.024 0.000 0.984 392 S CB -0.790 62.416 63.200 0.010 0.000 0.874 392 S HN 0.523 nan 8.310 nan 0.000 0.451 393 A N 1.928 124.775 122.820 0.045 0.000 1.894 393 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 393 A C 2.031 179.679 177.584 0.107 0.000 1.237 393 A CA 2.162 54.231 52.037 0.053 0.000 0.660 393 A CB -1.430 17.600 19.000 0.050 0.000 0.835 393 A HN 0.584 nan 8.150 nan 0.000 0.461 394 F N 0.306 120.287 119.950 0.053 0.000 2.113 394 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 394 F C 2.304 178.169 175.800 0.109 0.000 1.103 394 F CA 1.888 59.982 58.000 0.156 0.000 1.248 394 F CB -0.315 38.732 39.000 0.078 0.000 0.999 394 F HN 0.023 nan 8.300 nan 0.000 0.475 395 V N 0.237 120.147 119.914 -0.006 0.000 2.358 395 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 395 V C 2.720 178.681 176.094 -0.222 0.000 1.047 395 V CA 1.895 64.108 62.300 -0.145 0.000 1.035 395 V CB -1.562 30.235 31.823 -0.044 0.000 0.658 395 V HN 0.536 nan 8.190 nan 0.000 0.452 396 G N -0.496 108.225 108.800 -0.133 0.000 2.422 396 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.218 396 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.218 396 G C 1.493 176.287 174.900 -0.176 0.000 1.140 396 G CA 0.958 45.977 45.100 -0.135 0.000 0.775 396 G HN 0.529 nan 8.290 nan 0.000 0.545 397 F N 1.334 121.104 119.950 -0.299 0.000 2.075 397 F HA 0.008 4.534 4.527 -0.000 0.000 0.297 397 F C 2.131 177.683 175.800 -0.413 0.000 1.113 397 F CA 1.253 59.039 58.000 -0.357 0.000 1.218 397 F CB -0.736 38.043 39.000 -0.369 0.000 0.984 397 F HN 0.098 nan 8.300 nan 0.000 0.472 398 L N 1.196 121.699 121.223 -1.199 0.000 2.046 398 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 398 L C 2.515 178.982 176.870 -0.671 0.000 1.077 398 L CA 2.082 56.205 54.840 -1.195 0.000 0.747 398 L CB -1.507 39.995 42.059 -0.929 0.000 0.896 398 L HN 0.265 nan 8.230 nan 0.000 0.432 399 A N -1.770 120.775 122.820 -0.459 0.000 1.902 399 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 399 A C 2.271 179.689 177.584 -0.276 0.000 1.181 399 A CA 2.298 54.158 52.037 -0.294 0.000 0.623 399 A CB -1.149 17.730 19.000 -0.203 0.000 0.818 399 A HN 0.498 nan 8.150 nan 0.000 0.443 400 T N -0.242 114.106 114.554 -0.345 0.000 2.737 400 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 400 T C 1.829 176.144 174.700 -0.642 0.000 1.038 400 T CA 1.387 63.257 62.100 -0.382 0.000 1.144 400 T CB -0.297 68.289 68.868 -0.470 0.000 0.866 400 T HN 0.442 nan 8.240 nan 0.000 0.434 401 I N 0.907 121.069 120.570 -0.682 0.000 2.676 401 I HA -0.019 4.151 4.170 -0.000 0.000 0.259 401 I C 2.419 178.371 176.117 -0.275 0.000 1.194 401 I CA 0.490 61.446 61.300 -0.574 0.000 1.473 401 I CB -0.231 37.522 38.000 -0.413 0.000 1.096 401 I HN 0.189 nan 8.210 nan 0.000 0.443 402 A N 0.481 123.133 122.820 -0.279 0.000 2.125 402 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 402 A C 1.773 179.329 177.584 -0.046 0.000 1.156 402 A CA 2.034 53.978 52.037 -0.154 0.000 0.671 402 A CB -0.826 18.068 19.000 -0.177 0.000 0.794 402 A HN 0.615 nan 8.150 nan 0.000 0.459 403 N N -1.794 116.896 118.700 -0.017 0.000 2.415 403 N HA 0.205 4.945 4.740 -0.000 0.000 0.174 403 N C 1.280 176.987 175.510 0.329 0.000 1.048 403 N CA 0.270 53.406 53.050 0.143 0.000 0.895 403 N CB -0.105 38.480 38.487 0.163 0.000 1.036 403 N HN 0.525 nan 8.380 nan 0.000 0.449 404 F N 0.485 120.477 119.950 0.071 0.000 2.186 404 F HA -0.098 4.428 4.527 -0.000 0.000 0.299 404 F C 2.158 177.988 175.800 0.050 0.000 1.090 404 F CA 0.094 58.134 58.000 0.067 0.000 1.307 404 F CB 0.013 39.044 39.000 0.051 0.000 1.019 404 F HN 0.069 nan 8.300 nan 0.000 0.489 405 I N 0.462 121.170 120.570 0.230 0.000 2.226 405 I HA -0.003 4.167 4.170 -0.000 0.000 0.245 405 I C 1.143 177.330 176.117 0.117 0.000 1.100 405 I CA 1.474 62.849 61.300 0.125 0.000 1.374 405 I CB -0.914 37.126 38.000 0.065 0.000 1.057 405 I HN 0.152 nan 8.210 nan 0.000 0.413 406 G N -0.211 108.682 108.800 0.155 0.000 2.755 406 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 406 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 406 G C -0.567 174.416 174.900 0.138 0.000 1.427 406 G CA -0.256 44.961 45.100 0.194 0.000 0.873 406 G HN 1.310 nan 8.290 nan 0.000 0.580 407 A N 0.082 123.020 122.820 0.197 0.000 2.586 407 A HA 0.881 5.200 4.320 -0.000 0.000 0.290 407 A C -0.992 176.706 177.584 0.190 0.000 1.086 407 A CA -0.113 51.999 52.037 0.126 0.000 0.665 407 A CB 1.584 20.633 19.000 0.083 0.000 1.279 407 A HN 2.257 nan 8.150 nan 0.000 0.423 408 L N 1.051 122.344 121.223 0.117 0.000 2.312 408 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 408 L C 1.289 178.255 176.870 0.159 0.000 1.070 408 L CA 1.764 56.696 54.840 0.152 0.000 0.805 408 L CB 1.011 43.131 42.059 0.102 0.000 1.174 408 L HN 2.071 nan 8.230 nan 0.000 0.434 409 G N 2.552 111.475 108.800 0.204 0.000 2.179 409 G HA2 0.027 3.987 3.960 -0.000 0.000 0.260 409 G HA3 0.027 3.987 3.960 -0.000 0.000 0.260 409 G C 0.742 175.710 174.900 0.114 0.000 0.977 409 G CA 0.143 45.342 45.100 0.164 0.000 0.641 409 G HN 1.943 nan 8.290 nan 0.000 0.533 410 G N -1.672 107.199 108.800 0.118 0.000 3.172 410 G HA2 0.364 4.323 3.960 -0.000 0.000 0.686 410 G HA3 0.364 4.323 3.960 -0.000 0.000 0.686 410 G C 1.287 176.120 174.900 -0.112 0.000 1.009 410 G CA 0.632 45.614 45.100 -0.197 0.000 0.787 410 G HN 1.755 nan 8.290 nan 0.000 0.559 411 G N 0.379 109.105 108.800 -0.124 0.000 2.432 411 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 411 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 411 G C 1.747 176.586 174.900 -0.101 0.000 1.135 411 G CA 2.173 47.234 45.100 -0.066 0.000 0.767 411 G HN 1.523 nan 8.290 nan 0.000 0.550 412 T N -0.165 114.302 114.554 -0.145 0.000 3.014 412 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 412 T C 2.423 177.064 174.700 -0.097 0.000 1.078 412 T CA 1.630 63.655 62.100 -0.125 0.000 1.135 412 T CB -0.371 68.430 68.868 -0.112 0.000 0.895 412 T HN 0.243 nan 8.240 nan 0.000 0.480 413 G N 0.615 109.358 108.800 -0.096 0.000 2.403 413 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.216 413 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.216 413 G C 1.645 176.541 174.900 -0.006 0.000 1.154 413 G CA 0.837 45.910 45.100 -0.047 0.000 0.784 413 G HN 0.456 nan 8.290 nan 0.000 0.538 414 V N 0.944 120.861 119.914 0.005 0.000 2.332 414 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 414 V C 2.684 178.788 176.094 0.018 0.000 1.055 414 V CA 1.824 64.150 62.300 0.044 0.000 1.038 414 V CB -0.439 31.422 31.823 0.062 0.000 0.651 414 V HN 0.427 nan 8.190 nan 0.000 0.450 415 L N -0.652 120.549 121.223 -0.037 0.000 2.017 415 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 415 L C 2.315 179.153 176.870 -0.053 0.000 1.073 415 L CA 1.770 56.568 54.840 -0.070 0.000 0.745 415 L CB -0.200 41.789 42.059 -0.116 0.000 0.894 415 L HN 0.224 nan 8.230 nan 0.000 0.432 416 L N -0.833 120.361 121.223 -0.048 0.000 2.046 416 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 416 L C 2.504 179.374 176.870 0.001 0.000 1.077 416 L CA 1.729 56.547 54.840 -0.036 0.000 0.747 416 L CB -1.136 40.894 42.059 -0.049 0.000 0.896 416 L HN 0.278 nan 8.230 nan 0.000 0.432 417 T N -0.386 114.183 114.554 0.025 0.000 2.708 417 T HA -0.153 4.196 4.350 -0.000 0.000 0.266 417 T C 2.054 176.812 174.700 0.095 0.000 1.037 417 T CA 1.357 63.495 62.100 0.064 0.000 1.146 417 T CB -0.213 68.707 68.868 0.086 0.000 0.865 417 T HN 0.044 nan 8.240 nan 0.000 0.435 418 V N 1.549 121.520 119.914 0.095 0.000 2.287 418 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 418 V C 2.697 178.854 176.094 0.104 0.000 1.053 418 V CA 2.046 64.412 62.300 0.110 0.000 1.027 418 V CB -0.788 31.052 31.823 0.028 0.000 0.646 418 V HN 0.454 nan 8.190 nan 0.000 0.447 419 S N -0.252 115.487 115.700 0.064 0.000 2.368 419 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 419 S C 1.878 176.571 174.600 0.155 0.000 1.029 419 S CA 1.580 59.841 58.200 0.101 0.000 0.988 419 S CB -0.328 62.893 63.200 0.035 0.000 0.838 419 S HN 0.502 nan 8.310 nan 0.000 0.462 420 I N 1.146 121.775 120.570 0.097 0.000 2.226 420 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 420 I C 2.205 178.389 176.117 0.111 0.000 1.100 420 I CA 0.851 62.196 61.300 0.076 0.000 1.374 420 I CB -0.415 37.603 38.000 0.029 0.000 1.057 420 I HN 0.131 nan 8.210 nan 0.000 0.413 421 V N -0.006 120.000 119.914 0.153 0.000 2.343 421 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 421 V C 2.274 178.541 176.094 0.288 0.000 1.051 421 V CA 1.922 64.348 62.300 0.210 0.000 1.036 421 V CB -0.696 31.264 31.823 0.227 0.000 0.654 421 V HN 0.401 nan 8.190 nan 0.000 0.451 422 Y N 2.029 122.406 120.300 0.129 0.000 2.200 422 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 422 Y C 2.764 178.745 175.900 0.134 0.000 1.137 422 Y CA 2.048 60.231 58.100 0.137 0.000 1.163 422 Y CB -0.387 38.136 38.460 0.105 0.000 0.988 422 Y HN 0.328 nan 8.280 nan 0.000 0.518 423 R N -0.075 120.505 120.500 0.133 0.000 2.152 423 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 423 R C 2.279 178.561 176.300 -0.030 0.000 1.117 423 R CA 1.753 57.847 56.100 -0.010 0.000 0.981 423 R CB -0.827 29.496 30.300 0.038 0.000 0.870 423 R HN 0.427 nan 8.270 nan 0.000 0.451 424 M N 0.186 119.802 119.600 0.027 0.000 2.099 424 M HA -0.188 4.291 4.480 -0.000 0.000 0.262 424 M C 1.806 178.092 176.300 -0.023 0.000 1.067 424 M CA 1.731 57.035 55.300 0.006 0.000 1.124 424 M CB -0.249 32.373 32.600 0.036 0.000 1.353 424 M HN 0.243 nan 8.290 nan 0.000 0.410 425 Y N 1.693 121.992 120.300 -0.001 0.000 2.181 425 Y HA -0.280 4.270 4.550 -0.000 0.000 0.288 425 Y C 2.379 178.265 175.900 -0.022 0.000 1.146 425 Y CA 2.493 60.604 58.100 0.019 0.000 1.164 425 Y CB -0.231 38.268 38.460 0.065 0.000 0.982 425 Y HN 0.499 nan 8.280 nan 0.000 0.515 426 E N -0.693 119.530 120.200 0.038 0.000 2.204 426 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 426 E C 1.823 178.355 176.600 -0.113 0.000 0.989 426 E CA 1.342 57.717 56.400 -0.041 0.000 0.824 426 E CB -0.503 29.115 29.700 -0.138 0.000 0.756 426 E HN 0.615 nan 8.360 nan 0.000 0.477 427 Q N 0.858 120.586 119.800 -0.120 0.000 2.119 427 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 427 Q C 2.419 178.345 176.000 -0.125 0.000 0.972 427 Q CA 1.254 56.987 55.803 -0.116 0.000 0.847 427 Q CB -0.183 28.510 28.738 -0.075 0.000 0.903 427 Q HN 0.369 nan 8.270 nan 0.000 0.433 428 L N 0.138 121.272 121.223 -0.147 0.000 2.131 428 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 428 L C 2.064 178.839 176.870 -0.158 0.000 1.092 428 L CA 0.965 55.752 54.840 -0.089 0.000 0.759 428 L CB -0.373 41.505 42.059 -0.301 0.000 0.903 428 L HN 0.252 nan 8.230 nan 0.000 0.435 429 L N -0.783 120.310 121.223 -0.216 0.000 2.416 429 L HA 0.015 4.355 4.340 -0.000 0.000 0.216 429 L C 2.704 179.391 176.870 -0.304 0.000 1.098 429 L CA 0.233 54.958 54.840 -0.192 0.000 0.840 429 L CB -0.361 41.673 42.059 -0.042 0.000 0.981 429 L HN 0.243 nan 8.230 nan 0.000 0.462 430 R N 1.209 121.517 120.500 -0.320 0.000 2.092 430 R HA -0.161 4.178 4.340 -0.000 0.000 0.231 430 R C 1.773 177.903 176.300 -0.283 0.000 1.119 430 R CA 1.556 57.508 56.100 -0.248 0.000 0.970 430 R CB -0.068 30.110 30.300 -0.204 0.000 0.864 430 R HN 0.400 nan 8.270 nan 0.000 0.440 431 E N 0.850 120.770 120.200 -0.466 0.000 2.072 431 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 431 E C 1.928 178.368 176.600 -0.267 0.000 0.985 431 E CA 1.335 57.498 56.400 -0.396 0.000 0.801 431 E CB -0.009 29.375 29.700 -0.527 0.000 0.750 431 E HN 0.424 nan 8.360 nan 0.000 0.452 432 K N 0.587 120.808 120.400 -0.299 0.000 2.218 432 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 432 K C 2.029 178.585 176.600 -0.073 0.000 1.046 432 K CA 1.141 57.340 56.287 -0.147 0.000 0.933 432 K CB 0.035 32.461 32.500 -0.123 0.000 0.728 432 K HN 0.011 nan 8.250 nan 0.000 0.454 433 V N -0.254 119.616 119.914 -0.074 0.000 2.825 433 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 433 V C 1.334 177.412 176.094 -0.026 0.000 1.068 433 V CA 1.189 63.465 62.300 -0.041 0.000 1.088 433 V CB 0.612 32.409 31.823 -0.043 0.000 0.733 433 V HN 0.081 nan 8.190 nan 0.000 0.468 434 S N 0.436 116.116 115.700 -0.033 0.000 2.582 434 S HA 0.071 4.541 4.470 -0.000 0.000 0.234 434 S C 1.284 175.886 174.600 0.003 0.000 0.961 434 S CA -0.107 58.085 58.200 -0.014 0.000 0.953 434 S CB -0.152 63.030 63.200 -0.030 0.000 0.800 434 S HN 0.849 nan 8.310 nan 0.000 0.471 435 E N 0.710 120.915 120.200 0.007 0.000 2.444 435 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 435 E C 0.730 177.386 176.600 0.093 0.000 1.041 435 E CA -0.006 56.409 56.400 0.024 0.000 0.883 435 E CB -0.188 29.518 29.700 0.010 0.000 1.024 435 E HN 0.402 nan 8.360 nan 0.000 0.470 436 L N 1.253 122.537 121.223 0.102 0.000 2.629 436 L HA 0.175 4.514 4.340 -0.000 0.000 0.230 436 L C -0.732 176.267 176.870 0.214 0.000 1.151 436 L CA -0.344 54.572 54.840 0.126 0.000 0.924 436 L CB -0.954 41.124 42.059 0.031 0.000 1.137 436 L HN 0.188 nan 8.230 nan 0.000 0.457 437 H N -2.449 116.607 119.070 -0.024 0.000 4.632 437 H HA -0.098 4.458 4.556 -0.000 0.000 0.265 437 H C -2.524 172.784 175.328 -0.034 0.000 0.564 437 H CA -0.865 55.167 56.048 -0.027 0.000 0.711 437 H CB -1.168 28.580 29.762 -0.024 0.000 0.989 437 H HN 0.010 nan 8.280 nan 0.000 0.308 438 P HA 0.444 nan 4.420 nan 0.000 0.276 438 P C -0.388 176.911 177.300 -0.002 0.000 1.244 438 P CA -0.130 62.980 63.100 0.017 0.000 0.801 438 P CB 0.759 32.456 31.700 -0.005 0.000 1.006 439 A N 2.557 125.366 122.820 -0.019 0.000 2.440 439 A HA 0.553 4.873 4.320 -0.000 0.000 0.251 439 A C 0.598 178.162 177.584 -0.033 0.000 1.089 439 A CA -0.015 52.002 52.037 -0.033 0.000 0.779 439 A CB -0.732 18.247 19.000 -0.035 0.000 1.022 439 A HN 0.570 nan 8.150 nan 0.000 0.492 440 I N -2.890 117.656 120.570 -0.041 0.000 3.334 440 I HA 0.759 4.929 4.170 -0.000 0.000 0.316 440 I C 0.162 176.253 176.117 -0.044 0.000 1.251 440 I CA -0.741 60.535 61.300 -0.039 0.000 0.929 440 I CB 1.618 39.596 38.000 -0.036 0.000 1.317 440 I HN 1.757 nan 8.210 nan 0.000 0.479 441 A N 1.287 124.082 122.820 -0.041 0.000 3.241 441 A HA -0.074 4.246 4.320 -0.000 0.000 0.269 441 A C -0.056 177.502 177.584 -0.043 0.000 1.343 441 A CA 0.689 52.703 52.037 -0.039 0.000 0.742 441 A CB -2.155 16.821 19.000 -0.040 0.000 1.041 441 A HN 0.890 nan 8.150 nan 0.000 0.450 442 K N -1.133 119.233 120.400 -0.056 0.000 2.585 442 K HA 0.373 4.693 4.320 -0.000 0.000 0.210 442 K C 0.242 176.750 176.600 -0.153 0.000 1.294 442 K CA -0.060 56.182 56.287 -0.075 0.000 1.025 442 K CB 0.593 33.065 32.500 -0.047 0.000 1.076 442 K HN 0.557 nan 8.250 nan 0.000 0.613 443 L N 0.000 121.154 121.223 -0.116 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 443 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502