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 2nn6_1_C DATA FIRST_RESID 7 DATA SEQUENCE TVEPLEYYRR FLKENCRPDG RELGEFRTTT VNIGSISTAD GSALVKLGNT DATA SEQUENCE TVICGVKAEF AAPSTDAPDK GYVVPNVDLP PLCSSRFRSG PPGEEAQVAS DATA SEQUENCE QFIADVIENS QIIQKEDLCI SPGKLVWVLY CDLICLDYDG NILDACTFAL DATA SEQUENCE LAALKNVQLP EVTINEETAL AEVNLKKKSY LNIRTHPVAT SFAVFDDTLL DATA SEQUENCE IVDPTGEEEH LATGTLTIVM DEEGKLCCLH KPGGSGLTGA KLQDCMSRAV DATA SEQUENCE TRHKEVKKLM DEVIKSMKPK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.713 174.700 0.022 0.000 1.109 7 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 7 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 8 V N 0.874 120.802 119.914 0.023 0.000 3.026 8 V HA -0.076 4.044 4.120 -0.000 0.000 0.265 8 V C 2.267 178.388 176.094 0.045 0.000 1.121 8 V CA 1.796 64.122 62.300 0.043 0.000 1.142 8 V CB -0.516 31.327 31.823 0.033 0.000 0.730 8 V HN 0.813 nan 8.190 nan 0.000 0.503 9 E N 0.997 121.217 120.200 0.033 0.000 2.099 9 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 9 E C -0.405 176.229 176.600 0.057 0.000 0.962 9 E CA 0.710 57.130 56.400 0.033 0.000 0.826 9 E CB -0.814 28.891 29.700 0.009 0.000 0.788 9 E HN 0.476 nan 8.360 nan 0.000 0.461 10 P HA -0.139 nan 4.420 nan 0.000 0.235 10 P C 1.392 178.827 177.300 0.226 0.000 1.166 10 P CA 0.514 63.700 63.100 0.144 0.000 0.760 10 P CB -0.490 31.277 31.700 0.111 0.000 0.815 11 L N -0.391 120.922 121.223 0.150 0.000 2.026 11 L HA -0.268 4.072 4.340 -0.000 0.000 0.231 11 L C 2.418 179.372 176.870 0.140 0.000 1.095 11 L CA 2.053 56.972 54.840 0.132 0.000 0.810 11 L CB -1.897 40.210 42.059 0.081 0.000 0.909 11 L HN 0.008 nan 8.230 nan 0.000 0.444 12 E N -0.980 119.289 120.200 0.115 0.000 2.152 12 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 12 E C 1.850 178.520 176.600 0.117 0.000 0.983 12 E CA 0.755 57.198 56.400 0.072 0.000 0.818 12 E CB -0.399 29.324 29.700 0.039 0.000 0.758 12 E HN 0.436 nan 8.360 nan 0.000 0.467 13 Y N 0.137 120.480 120.300 0.072 0.000 2.030 13 Y HA -0.407 4.143 4.550 -0.000 0.000 0.272 13 Y C 2.181 178.241 175.900 0.267 0.000 1.185 13 Y CA 2.255 60.412 58.100 0.096 0.000 1.120 13 Y CB -0.785 37.763 38.460 0.147 0.000 0.955 13 Y HN 0.214 nan 8.280 nan 0.000 0.495 14 Y N 1.837 122.320 120.300 0.306 0.000 2.151 14 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 14 Y C 2.704 178.753 175.900 0.248 0.000 1.166 14 Y CA 2.653 60.915 58.100 0.271 0.000 1.163 14 Y CB -0.600 37.938 38.460 0.130 0.000 0.974 14 Y HN 0.337 nan 8.280 nan 0.000 0.511 15 R N -0.072 120.426 120.500 -0.003 0.000 2.235 15 R HA -0.101 4.239 4.340 -0.000 0.000 0.213 15 R C 2.121 178.322 176.300 -0.165 0.000 1.059 15 R CA 1.046 57.046 56.100 -0.166 0.000 0.997 15 R CB -0.439 29.758 30.300 -0.172 0.000 0.884 15 R HN 0.119 nan 8.270 nan 0.000 0.462 16 R N 1.353 121.716 120.500 -0.228 0.000 2.103 16 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 16 R C 1.480 177.524 176.300 -0.427 0.000 1.142 16 R CA 1.858 57.730 56.100 -0.380 0.000 0.960 16 R CB -0.908 29.034 30.300 -0.597 0.000 0.858 16 R HN 0.375 nan 8.270 nan 0.000 0.439 17 F N 0.072 119.807 119.950 -0.358 0.000 2.134 17 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 17 F C 2.194 177.843 175.800 -0.251 0.000 1.097 17 F CA 1.105 58.918 58.000 -0.313 0.000 1.264 17 F CB -0.520 38.241 39.000 -0.398 0.000 1.001 17 F HN -0.050 nan 8.300 nan 0.000 0.479 18 L N -0.219 120.962 121.223 -0.071 0.000 2.017 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 18 L C 2.622 179.459 176.870 -0.056 0.000 1.073 18 L CA 1.194 55.987 54.840 -0.079 0.000 0.745 18 L CB -0.643 41.344 42.059 -0.120 0.000 0.894 18 L HN -0.004 nan 8.230 nan 0.000 0.432 19 K N -0.015 120.336 120.400 -0.082 0.000 2.074 19 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 19 K C 1.422 177.990 176.600 -0.054 0.000 1.048 19 K CA 1.116 57.365 56.287 -0.063 0.000 0.926 19 K CB -0.234 32.219 32.500 -0.079 0.000 0.713 19 K HN 0.086 nan 8.250 nan 0.000 0.444 20 E N 2.583 122.739 120.200 -0.074 0.000 2.462 20 E HA -0.014 4.336 4.350 -0.000 0.000 0.255 20 E C -0.928 175.649 176.600 -0.038 0.000 1.311 20 E CA -0.445 55.919 56.400 -0.060 0.000 1.629 20 E CB -1.084 28.564 29.700 -0.086 0.000 1.510 20 E HN 0.241 nan 8.360 nan 0.000 0.438 21 N N 0.863 119.549 118.700 -0.024 0.000 2.117 21 N HA -0.258 4.482 4.740 -0.000 0.000 0.364 21 N C -0.167 175.342 175.510 -0.002 0.000 1.148 21 N CA 1.178 54.223 53.050 -0.008 0.000 0.752 21 N CB -1.495 36.993 38.487 0.001 0.000 0.995 21 N HN 0.383 nan 8.380 nan 0.000 0.561 22 C N 0.281 119.583 119.300 0.004 0.000 2.979 22 C HA 0.526 4.986 4.460 -0.000 0.000 0.390 22 C C -0.948 174.032 174.990 -0.017 0.000 1.062 22 C CA -1.295 57.732 59.018 0.014 0.000 1.057 22 C CB 0.695 28.466 27.740 0.052 0.000 1.443 22 C HN 0.911 nan 8.230 nan 0.000 0.578 23 R N 2.582 123.022 120.500 -0.101 0.000 2.664 23 R HA 0.604 4.944 4.340 -0.000 0.000 0.286 23 R C -1.849 174.165 176.300 -0.476 0.000 0.967 23 R CA -1.637 54.281 56.100 -0.304 0.000 0.933 23 R CB 1.943 32.158 30.300 -0.141 0.000 1.146 23 R HN 0.680 nan 8.270 nan 0.000 0.468 24 P HA -0.129 nan 4.420 nan 0.000 0.250 24 P C -0.061 177.048 177.300 -0.318 0.000 1.239 24 P CA 1.089 63.617 63.100 -0.954 0.000 0.756 24 P CB 0.323 31.296 31.700 -1.213 0.000 1.013 25 D N -0.235 120.041 120.400 -0.206 0.000 2.380 25 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 25 D C 1.422 177.685 176.300 -0.062 0.000 1.021 25 D CA 1.078 55.027 54.000 -0.085 0.000 0.884 25 D CB 0.034 40.812 40.800 -0.036 0.000 1.001 25 D HN 0.145 nan 8.370 nan 0.000 0.506 26 G N 1.187 109.943 108.800 -0.073 0.000 2.141 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 26 G C 0.128 175.014 174.900 -0.022 0.000 1.012 26 G CA 0.137 45.217 45.100 -0.033 0.000 0.696 26 G HN 0.429 nan 8.290 nan 0.000 0.508 27 R N -0.737 119.747 120.500 -0.028 0.000 2.950 27 R HA 0.918 5.258 4.340 -0.000 0.000 0.253 27 R C -0.149 176.145 176.300 -0.010 0.000 1.168 27 R CA -1.029 55.063 56.100 -0.012 0.000 1.014 27 R CB 1.328 31.626 30.300 -0.003 0.000 1.228 27 R HN 0.275 nan 8.270 nan 0.000 0.487 28 E N -0.136 120.062 120.200 -0.003 0.000 2.151 28 E HA 0.100 4.450 4.350 -0.000 0.000 0.197 28 E C -0.893 175.707 176.600 0.000 0.000 1.085 28 E CA -1.059 55.342 56.400 0.002 0.000 0.873 28 E CB 0.450 30.149 29.700 -0.001 0.000 2.021 28 E HN 0.190 nan 8.360 nan 0.000 0.468 29 L N 2.008 123.230 121.223 -0.001 0.000 3.918 29 L HA 0.172 4.512 4.340 -0.000 0.000 0.293 29 L C 0.005 176.840 176.870 -0.058 0.000 1.464 29 L CA 1.736 56.566 54.840 -0.016 0.000 1.141 29 L CB -1.601 40.457 42.059 -0.002 0.000 1.455 29 L HN 0.625 nan 8.230 nan 0.000 0.420 30 G N 3.020 111.773 108.800 -0.078 0.000 3.373 30 G HA2 0.103 4.063 3.960 -0.000 0.000 0.685 30 G HA3 0.103 4.063 3.960 -0.000 0.000 0.685 30 G C -0.704 174.174 174.900 -0.038 0.000 1.166 30 G CA -0.237 44.798 45.100 -0.107 0.000 1.063 30 G HN 0.768 nan 8.290 nan 0.000 0.481 31 E N 2.309 122.519 120.200 0.017 0.000 2.908 31 E HA 0.496 4.846 4.350 -0.000 0.000 0.291 31 E C -0.618 176.073 176.600 0.151 0.000 1.154 31 E CA -1.035 55.401 56.400 0.060 0.000 0.784 31 E CB -0.202 29.514 29.700 0.027 0.000 1.500 31 E HN 0.321 nan 8.360 nan 0.000 0.382 32 F N 4.681 124.584 119.950 -0.078 0.000 2.670 32 F HA 0.148 4.675 4.527 -0.000 0.000 0.345 32 F C 1.481 177.236 175.800 -0.076 0.000 1.303 32 F CA -0.263 57.686 58.000 -0.085 0.000 1.172 32 F CB -0.416 38.527 39.000 -0.096 0.000 1.602 32 F HN 0.408 nan 8.300 nan 0.000 0.679 33 R N -0.329 120.178 120.500 0.012 0.000 1.361 33 R HA -0.051 4.289 4.340 -0.000 0.000 0.057 33 R C 0.248 176.516 176.300 -0.053 0.000 0.432 33 R CA 0.171 56.258 56.100 -0.022 0.000 2.096 33 R CB -1.285 28.991 30.300 -0.040 0.000 0.463 33 R HN 0.188 nan 8.270 nan 0.000 0.776 34 T N 1.694 116.210 114.554 -0.064 0.000 2.751 34 T HA 0.087 4.437 4.350 -0.000 0.000 0.279 34 T C -0.447 174.184 174.700 -0.114 0.000 0.941 34 T CA 0.440 62.499 62.100 -0.069 0.000 1.192 34 T CB -0.216 68.619 68.868 -0.054 0.000 0.883 34 T HN 0.551 nan 8.240 nan 0.000 0.534 35 T N 0.936 115.418 114.554 -0.120 0.000 2.772 35 T HA 0.654 5.004 4.350 -0.000 0.000 0.288 35 T C -0.120 174.515 174.700 -0.109 0.000 0.994 35 T CA -1.049 60.940 62.100 -0.185 0.000 0.951 35 T CB 1.073 69.785 68.868 -0.259 0.000 0.933 35 T HN 0.504 nan 8.240 nan 0.000 0.447 36 T N -0.413 114.091 114.554 -0.082 0.000 2.952 36 T HA 0.711 5.061 4.350 -0.000 0.000 0.305 36 T C -0.349 174.367 174.700 0.027 0.000 1.064 36 T CA -0.908 61.180 62.100 -0.020 0.000 1.008 36 T CB 1.365 70.221 68.868 -0.020 0.000 1.078 36 T HN 1.025 nan 8.240 nan 0.000 0.459 37 V N 0.078 120.032 119.914 0.066 0.000 2.823 37 V HA 0.755 4.874 4.120 -0.000 0.000 0.312 37 V C -1.088 175.028 176.094 0.037 0.000 1.072 37 V CA -1.087 61.267 62.300 0.090 0.000 0.937 37 V CB 2.130 34.062 31.823 0.181 0.000 1.013 37 V HN 0.949 nan 8.190 nan 0.000 0.430 38 N N 4.089 122.798 118.700 0.015 0.000 2.623 38 N HA 0.448 5.188 4.740 -0.000 0.000 0.256 38 N C -0.931 174.567 175.510 -0.020 0.000 1.045 38 N CA -0.392 52.656 53.050 -0.005 0.000 0.863 38 N CB 1.850 40.332 38.487 -0.008 0.000 1.182 38 N HN 0.593 nan 8.380 nan 0.000 0.523 39 I N 0.298 120.849 120.570 -0.031 0.000 2.529 39 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 39 I C 1.699 177.784 176.117 -0.054 0.000 1.082 39 I CA 0.293 61.561 61.300 -0.053 0.000 1.406 39 I CB 0.089 38.047 38.000 -0.069 0.000 1.405 39 I HN 0.745 nan 8.210 nan 0.000 0.548 40 G N 4.461 113.224 108.800 -0.061 0.000 2.212 40 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 40 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 40 G C 1.095 175.969 174.900 -0.044 0.000 1.002 40 G CA 0.821 45.886 45.100 -0.058 0.000 0.729 40 G HN 0.627 nan 8.290 nan 0.000 0.517 41 S N -0.607 115.071 115.700 -0.037 0.000 2.440 41 S HA 0.012 4.482 4.470 -0.000 0.000 0.238 41 S C 1.218 175.803 174.600 -0.025 0.000 1.010 41 S CA 1.001 59.184 58.200 -0.028 0.000 0.972 41 S CB -0.031 63.156 63.200 -0.023 0.000 0.774 41 S HN 0.634 nan 8.310 nan 0.000 0.501 42 I N 1.955 122.508 120.570 -0.028 0.000 2.307 42 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 42 I C 1.279 177.381 176.117 -0.025 0.000 1.021 42 I CA -0.460 60.826 61.300 -0.023 0.000 1.224 42 I CB 1.472 39.458 38.000 -0.023 0.000 1.376 42 I HN 0.105 nan 8.210 nan 0.000 0.470 43 S N 2.876 118.565 115.700 -0.019 0.000 2.335 43 S HA -0.141 4.329 4.470 -0.000 0.000 0.217 43 S C 1.567 176.159 174.600 -0.013 0.000 1.032 43 S CA 1.097 59.286 58.200 -0.018 0.000 0.985 43 S CB -0.854 62.339 63.200 -0.012 0.000 0.896 43 S HN 0.733 nan 8.310 nan 0.000 0.445 44 T N 1.059 115.609 114.554 -0.007 0.000 4.118 44 T HA 0.550 4.900 4.350 -0.000 0.000 0.256 44 T C 0.110 174.809 174.700 -0.001 0.000 1.009 44 T CA 0.223 62.323 62.100 0.001 0.000 0.971 44 T CB -1.398 67.473 68.868 0.005 0.000 1.185 44 T HN 0.879 nan 8.240 nan 0.000 0.649 45 A N 0.317 123.130 122.820 -0.012 0.000 2.547 45 A HA 0.526 4.846 4.320 -0.000 0.000 0.298 45 A C 0.007 177.568 177.584 -0.039 0.000 1.062 45 A CA -0.940 51.085 52.037 -0.020 0.000 0.748 45 A CB 0.782 19.770 19.000 -0.020 0.000 1.288 45 A HN 0.176 nan 8.150 nan 0.000 0.396 46 D N 1.127 121.494 120.400 -0.056 0.000 2.264 46 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 46 D C 0.956 177.202 176.300 -0.090 0.000 0.966 46 D CA 2.255 56.208 54.000 -0.079 0.000 0.864 46 D CB 0.307 41.036 40.800 -0.118 0.000 0.933 46 D HN 0.920 nan 8.370 nan 0.000 0.499 47 G N -0.507 108.242 108.800 -0.085 0.000 2.608 47 G HA2 0.501 4.461 3.960 -0.000 0.000 0.285 47 G HA3 0.501 4.461 3.960 -0.000 0.000 0.285 47 G C -0.962 173.893 174.900 -0.074 0.000 1.407 47 G CA -0.552 44.495 45.100 -0.089 0.000 1.276 47 G HN 0.080 nan 8.290 nan 0.000 0.587 48 S N 0.130 115.787 115.700 -0.072 0.000 2.588 48 S HA 0.946 5.416 4.470 -0.000 0.000 0.275 48 S C -0.568 173.991 174.600 -0.067 0.000 1.130 48 S CA -0.488 57.676 58.200 -0.061 0.000 0.855 48 S CB 2.433 65.605 63.200 -0.046 0.000 1.116 48 S HN 2.193 nan 8.310 nan 0.000 0.472 49 A N 1.056 123.840 122.820 -0.060 0.000 2.480 49 A HA 0.654 4.974 4.320 -0.000 0.000 0.289 49 A C -1.695 175.872 177.584 -0.028 0.000 1.044 49 A CA -0.529 51.474 52.037 -0.057 0.000 0.761 49 A CB 1.277 20.218 19.000 -0.098 0.000 1.289 49 A HN 1.215 nan 8.150 nan 0.000 0.401 50 L N 3.405 124.622 121.223 -0.010 0.000 2.313 50 L HA 0.816 5.156 4.340 -0.000 0.000 0.283 50 L C -1.043 175.845 176.870 0.029 0.000 1.013 50 L CA -0.451 54.390 54.840 0.001 0.000 0.816 50 L CB 1.638 43.692 42.059 -0.007 0.000 1.236 50 L HN 0.517 nan 8.230 nan 0.000 0.419 51 V N 4.479 124.415 119.914 0.037 0.000 2.483 51 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 51 V C -0.389 175.704 176.094 -0.003 0.000 1.027 51 V CA -0.831 61.499 62.300 0.050 0.000 0.855 51 V CB 1.409 33.313 31.823 0.135 0.000 0.995 51 V HN 0.745 nan 8.190 nan 0.000 0.424 52 K N 4.391 124.776 120.400 -0.024 0.000 2.450 52 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 52 K C -1.835 174.726 176.600 -0.066 0.000 0.953 52 K CA -0.647 55.617 56.287 -0.038 0.000 0.844 52 K CB 1.352 33.836 32.500 -0.027 0.000 1.103 52 K HN 0.583 nan 8.250 nan 0.000 0.429 53 L N 2.881 124.056 121.223 -0.080 0.000 2.349 53 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 53 L C 0.563 177.387 176.870 -0.077 0.000 0.996 53 L CA -0.403 54.370 54.840 -0.111 0.000 0.825 53 L CB 1.738 43.690 42.059 -0.179 0.000 1.243 53 L HN 0.806 nan 8.230 nan 0.000 0.412 54 G N 3.305 112.065 108.800 -0.067 0.000 2.372 54 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.297 54 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.297 54 G C 0.633 175.509 174.900 -0.040 0.000 1.005 54 G CA 0.512 45.582 45.100 -0.050 0.000 1.173 54 G HN 1.195 nan 8.290 nan 0.000 0.511 55 N N -2.209 116.469 118.700 -0.036 0.000 2.696 55 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 55 N C 0.007 175.506 175.510 -0.019 0.000 1.090 55 N CA 1.824 54.857 53.050 -0.028 0.000 0.716 55 N CB -2.436 36.035 38.487 -0.026 0.000 1.020 55 N HN 1.654 nan 8.380 nan 0.000 0.548 56 T N -2.025 112.520 114.554 -0.016 0.000 2.797 56 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 56 T C -0.018 174.677 174.700 -0.009 0.000 0.991 56 T CA -0.573 61.531 62.100 0.007 0.000 0.979 56 T CB 1.938 70.830 68.868 0.040 0.000 0.943 56 T HN 0.210 nan 8.240 nan 0.000 0.444 57 T N 1.448 115.995 114.554 -0.012 0.000 2.842 57 T HA 0.536 4.886 4.350 -0.000 0.000 0.308 57 T C -0.387 174.296 174.700 -0.029 0.000 1.041 57 T CA -0.719 61.369 62.100 -0.021 0.000 0.964 57 T CB 0.902 69.757 68.868 -0.022 0.000 0.972 57 T HN 0.564 nan 8.240 nan 0.000 0.460 58 V N 4.909 124.808 119.914 -0.025 0.000 2.350 58 V HA 0.464 4.584 4.120 -0.000 0.000 0.285 58 V C -0.532 175.550 176.094 -0.021 0.000 1.014 58 V CA -0.827 61.454 62.300 -0.031 0.000 0.831 58 V CB 0.801 32.606 31.823 -0.031 0.000 1.000 58 V HN 0.784 nan 8.190 nan 0.000 0.433 59 I N 4.619 125.173 120.570 -0.026 0.000 2.412 59 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 59 I C 0.099 176.199 176.117 -0.029 0.000 0.987 59 I CA -0.251 61.035 61.300 -0.023 0.000 1.180 59 I CB 1.424 39.409 38.000 -0.024 0.000 1.340 59 I HN 0.576 nan 8.210 nan 0.000 0.455 60 C N 5.345 124.625 119.300 -0.033 0.000 2.239 60 C HA 0.811 5.271 4.460 -0.000 0.000 0.325 60 C C 0.640 175.609 174.990 -0.035 0.000 1.231 60 C CA -0.280 58.716 59.018 -0.038 0.000 1.652 60 C CB -1.179 26.530 27.740 -0.052 0.000 2.284 60 C HN 0.961 nan 8.230 nan 0.000 0.499 61 G N 5.647 114.433 108.800 -0.024 0.000 2.377 61 G HA2 0.564 4.524 3.960 -0.000 0.000 0.316 61 G HA3 0.564 4.524 3.960 -0.000 0.000 0.316 61 G C -0.875 174.022 174.900 -0.005 0.000 1.115 61 G CA -0.133 44.956 45.100 -0.017 0.000 0.952 61 G HN 0.797 nan 8.290 nan 0.000 0.441 62 V N 3.795 123.699 119.914 -0.017 0.000 2.417 62 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 62 V C -0.271 175.813 176.094 -0.017 0.000 1.024 62 V CA -0.929 61.362 62.300 -0.015 0.000 0.861 62 V CB 1.594 33.383 31.823 -0.058 0.000 0.985 62 V HN 0.549 nan 8.190 nan 0.000 0.436 63 K N 2.858 123.276 120.400 0.030 0.000 2.259 63 K HA 0.864 5.184 4.320 -0.000 0.000 0.249 63 K C -0.430 176.112 176.600 -0.096 0.000 0.942 63 K CA -0.470 55.832 56.287 0.025 0.000 0.816 63 K CB 2.806 35.399 32.500 0.155 0.000 1.155 63 K HN 0.764 nan 8.250 nan 0.000 0.428 64 A N 1.868 124.573 122.820 -0.192 0.000 2.340 64 A HA 0.646 4.966 4.320 -0.000 0.000 0.331 64 A C -0.692 176.685 177.584 -0.345 0.000 1.140 64 A CA -0.425 51.404 52.037 -0.347 0.000 0.801 64 A CB 1.275 19.987 19.000 -0.481 0.000 1.234 64 A HN 0.621 nan 8.150 nan 0.000 0.469 65 E N 0.284 120.254 120.200 -0.382 0.000 2.383 65 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 65 E C -1.829 174.592 176.600 -0.297 0.000 0.918 65 E CA -0.373 55.760 56.400 -0.446 0.000 0.764 65 E CB 1.716 31.342 29.700 -0.124 0.000 1.252 65 E HN 0.452 nan 8.360 nan 0.000 0.449 66 F N 0.641 120.643 119.950 0.086 0.000 2.420 66 F HA 0.760 5.287 4.527 -0.000 0.000 0.342 66 F C 0.600 176.347 175.800 -0.089 0.000 1.113 66 F CA -0.607 57.323 58.000 -0.117 0.000 1.059 66 F CB 1.074 39.908 39.000 -0.276 0.000 1.128 66 F HN 0.496 nan 8.300 nan 0.000 0.475 67 A N 1.773 124.603 122.820 0.017 0.000 3.389 67 A HA 0.987 5.307 4.320 -0.000 0.000 0.179 67 A C -1.180 176.322 177.584 -0.136 0.000 0.848 67 A CA -0.219 51.777 52.037 -0.068 0.000 1.090 67 A CB 0.376 19.269 19.000 -0.178 0.000 1.808 67 A HN 1.349 nan 8.150 nan 0.000 0.715 68 A N 0.903 123.587 122.820 -0.228 0.000 2.550 68 A HA 0.640 4.960 4.320 -0.000 0.000 0.282 68 A C -3.081 174.364 177.584 -0.232 0.000 1.071 68 A CA -1.082 50.844 52.037 -0.184 0.000 0.838 68 A CB 0.373 19.304 19.000 -0.116 0.000 1.361 68 A HN 0.455 nan 8.150 nan 0.000 0.408 69 P HA 0.085 nan 4.420 nan 0.000 0.263 69 P C 0.648 177.908 177.300 -0.066 0.000 1.175 69 P CA 0.649 63.671 63.100 -0.130 0.000 0.761 69 P CB 0.522 32.191 31.700 -0.052 0.000 0.794 70 S N 1.925 117.617 115.700 -0.013 0.000 2.527 70 S HA -0.092 4.378 4.470 -0.000 0.000 0.274 70 S C 1.693 176.298 174.600 0.008 0.000 1.349 70 S CA 0.551 58.763 58.200 0.019 0.000 1.011 70 S CB -0.900 62.342 63.200 0.069 0.000 0.837 70 S HN 0.708 nan 8.310 nan 0.000 0.524 71 T N -1.055 113.505 114.554 0.010 0.000 2.770 71 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 71 T C 1.468 176.174 174.700 0.011 0.000 1.039 71 T CA 1.156 63.259 62.100 0.005 0.000 1.142 71 T CB -0.808 68.063 68.868 0.005 0.000 0.868 71 T HN 0.820 nan 8.240 nan 0.000 0.435 72 D N 3.133 123.544 120.400 0.019 0.000 2.077 72 D HA -0.026 4.614 4.640 -0.000 0.000 0.196 72 D C 1.316 177.630 176.300 0.022 0.000 0.986 72 D CA 1.082 55.094 54.000 0.020 0.000 0.829 72 D CB -0.686 40.128 40.800 0.024 0.000 0.983 72 D HN 0.575 nan 8.370 nan 0.000 0.453 73 A N 2.695 125.534 122.820 0.032 0.000 2.922 73 A HA 0.282 4.602 4.320 -0.000 0.000 0.298 73 A C -1.416 176.186 177.584 0.029 0.000 1.588 73 A CA -1.237 50.822 52.037 0.037 0.000 1.288 73 A CB 0.149 19.183 19.000 0.057 0.000 1.130 73 A HN 0.153 nan 8.150 nan 0.000 0.557 74 P HA -0.200 nan 4.420 nan 0.000 0.212 74 P C 0.024 177.327 177.300 0.005 0.000 0.907 74 P CA 1.238 64.342 63.100 0.007 0.000 0.993 74 P CB -0.157 31.546 31.700 0.004 0.000 0.646 75 D N 0.426 120.830 120.400 0.007 0.000 2.558 75 D HA 0.230 4.870 4.640 -0.000 0.000 0.221 75 D C -0.291 176.026 176.300 0.028 0.000 1.143 75 D CA -0.093 53.912 54.000 0.008 0.000 1.010 75 D CB -0.296 40.506 40.800 0.004 0.000 1.068 75 D HN 0.021 nan 8.370 nan 0.000 0.511 76 K N 0.576 121.002 120.400 0.043 0.000 2.345 76 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 76 K C 0.712 177.384 176.600 0.120 0.000 0.934 76 K CA -0.686 55.648 56.287 0.078 0.000 0.801 76 K CB 2.129 34.685 32.500 0.093 0.000 1.137 76 K HN 0.295 nan 8.250 nan 0.000 0.424 77 G N 1.019 109.900 108.800 0.134 0.000 2.443 77 G HA2 0.023 3.983 3.960 -0.000 0.000 0.286 77 G HA3 0.023 3.983 3.960 -0.000 0.000 0.286 77 G C -1.158 173.946 174.900 0.340 0.000 1.393 77 G CA 0.417 45.630 45.100 0.188 0.000 1.080 77 G HN 0.481 nan 8.290 nan 0.000 0.566 78 Y N -1.835 118.498 120.300 0.055 0.000 2.323 78 Y HA 0.423 4.973 4.550 -0.000 0.000 0.322 78 Y C -0.745 175.154 175.900 -0.001 0.000 1.133 78 Y CA -0.926 57.193 58.100 0.031 0.000 1.093 78 Y CB 1.986 40.467 38.460 0.035 0.000 1.203 78 Y HN 0.445 nan 8.280 nan 0.000 0.427 79 V N 6.523 126.380 119.914 -0.094 0.000 2.483 79 V HA 0.858 4.978 4.120 -0.000 0.000 0.297 79 V C -1.870 174.141 176.094 -0.140 0.000 1.027 79 V CA -0.478 61.766 62.300 -0.094 0.000 0.855 79 V CB 1.481 33.264 31.823 -0.066 0.000 0.995 79 V HN 0.442 nan 8.190 nan 0.000 0.424 80 V N 9.455 129.325 119.914 -0.072 0.000 2.483 80 V HA 0.645 4.765 4.120 -0.000 0.000 0.297 80 V C -2.483 173.643 176.094 0.053 0.000 1.027 80 V CA -1.156 61.141 62.300 -0.005 0.000 0.855 80 V CB 2.092 33.990 31.823 0.125 0.000 0.995 80 V HN 0.853 nan 8.190 nan 0.000 0.424 81 P HA 0.563 nan 4.420 nan 0.000 0.289 81 P C -1.618 175.689 177.300 0.011 0.000 1.302 81 P CA -1.089 62.018 63.100 0.012 0.000 0.923 81 P CB 2.682 34.372 31.700 -0.016 0.000 1.238 82 N N -0.013 118.688 118.700 0.003 0.000 2.503 82 N HA 0.313 5.053 4.740 -0.000 0.000 0.287 82 N C -2.114 173.389 175.510 -0.012 0.000 1.096 82 N CA -0.560 52.487 53.050 -0.005 0.000 0.936 82 N CB 1.363 39.842 38.487 -0.012 0.000 1.570 82 N HN -0.035 nan 8.380 nan 0.000 0.504 83 V N 3.111 123.020 119.914 -0.009 0.000 2.347 83 V HA 0.456 4.576 4.120 -0.000 0.000 0.280 83 V C -0.454 175.632 176.094 -0.014 0.000 1.021 83 V CA -0.601 61.689 62.300 -0.017 0.000 0.847 83 V CB 1.032 32.849 31.823 -0.011 0.000 0.990 83 V HN 0.741 nan 8.190 nan 0.000 0.444 84 D N 4.937 125.321 120.400 -0.027 0.000 2.419 84 D HA 0.698 5.338 4.640 -0.000 0.000 0.234 84 D C -1.324 174.941 176.300 -0.058 0.000 1.014 84 D CA -0.457 53.532 54.000 -0.019 0.000 0.919 84 D CB 2.444 43.235 40.800 -0.015 0.000 1.366 84 D HN 0.428 nan 8.370 nan 0.000 0.490 85 L N 2.525 123.722 121.223 -0.043 0.000 2.541 85 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 85 L C -2.404 174.430 176.870 -0.061 0.000 0.966 85 L CA -1.371 53.363 54.840 -0.178 0.000 0.871 85 L CB 2.211 44.011 42.059 -0.433 0.000 1.232 85 L HN 0.222 nan 8.230 nan 0.000 0.408 86 P HA 0.376 nan 4.420 nan 0.000 0.328 86 P C -2.387 174.942 177.300 0.048 0.000 1.305 86 P CA -1.297 61.822 63.100 0.031 0.000 0.745 86 P CB 0.316 32.018 31.700 0.004 0.000 1.462 87 P HA 0.048 nan 4.420 nan 0.000 0.256 87 P C 1.205 178.530 177.300 0.042 0.000 1.335 87 P CA 0.070 63.236 63.100 0.110 0.000 0.808 87 P CB -0.019 31.739 31.700 0.096 0.000 1.305 88 L N 1.692 122.908 121.223 -0.013 0.000 1.972 88 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 88 L C 2.418 179.262 176.870 -0.042 0.000 1.125 88 L CA 1.802 56.625 54.840 -0.029 0.000 0.784 88 L CB -1.522 40.510 42.059 -0.046 0.000 0.902 88 L HN 0.111 nan 8.230 nan 0.000 0.444 89 C N -0.148 119.098 119.300 -0.090 0.000 2.375 89 C HA 0.042 4.502 4.460 -0.000 0.000 0.304 89 C C 0.897 175.882 174.990 -0.008 0.000 1.329 89 C CA 0.193 59.171 59.018 -0.066 0.000 1.832 89 C CB -3.020 24.639 27.740 -0.135 0.000 1.915 89 C HN 0.705 nan 8.230 nan 0.000 0.545 90 S N -2.360 113.335 115.700 -0.009 0.000 2.551 90 S HA 0.290 4.760 4.470 -0.000 0.000 0.325 90 S C -0.069 174.612 174.600 0.135 0.000 0.963 90 S CA 0.149 58.395 58.200 0.077 0.000 0.876 90 S CB 0.215 63.517 63.200 0.170 0.000 1.132 90 S HN 0.184 nan 8.310 nan 0.000 0.458 91 S N 1.949 117.709 115.700 0.099 0.000 2.420 91 S HA -0.186 4.284 4.470 -0.000 0.000 0.237 91 S C 1.740 176.428 174.600 0.146 0.000 1.023 91 S CA 1.589 59.850 58.200 0.102 0.000 0.991 91 S CB -0.502 62.733 63.200 0.060 0.000 0.792 91 S HN 0.882 nan 8.310 nan 0.000 0.488 92 R N 0.050 120.656 120.500 0.176 0.000 2.514 92 R HA 0.162 4.502 4.340 -0.000 0.000 0.216 92 R C -0.568 175.904 176.300 0.286 0.000 1.295 92 R CA 0.268 56.480 56.100 0.187 0.000 1.246 92 R CB -0.669 29.734 30.300 0.171 0.000 1.057 92 R HN 0.194 nan 8.270 nan 0.000 0.490 93 F N 0.721 120.699 119.950 0.047 0.000 2.556 93 F HA 0.433 4.960 4.527 -0.000 0.000 0.327 93 F C 0.765 176.579 175.800 0.024 0.000 1.059 93 F CA -1.640 56.384 58.000 0.040 0.000 0.953 93 F CB 1.522 40.545 39.000 0.039 0.000 1.227 93 F HN -0.176 nan 8.300 nan 0.000 0.478 94 R N 0.042 120.504 120.500 -0.063 0.000 2.980 94 R HA 0.243 4.583 4.340 -0.000 0.000 0.285 94 R C -0.057 176.279 176.300 0.061 0.000 1.072 94 R CA 0.257 56.339 56.100 -0.029 0.000 1.203 94 R CB 0.012 30.252 30.300 -0.099 0.000 1.163 94 R HN 0.571 nan 8.270 nan 0.000 0.545 95 S N -0.366 115.354 115.700 0.033 0.000 2.661 95 S HA 0.345 4.815 4.470 -0.000 0.000 0.245 95 S C 0.026 174.643 174.600 0.029 0.000 1.117 95 S CA -0.174 58.050 58.200 0.040 0.000 1.091 95 S CB 1.318 64.535 63.200 0.028 0.000 0.887 95 S HN 0.819 nan 8.310 nan 0.000 0.491 96 G N 2.102 110.920 108.800 0.029 0.000 2.791 96 G HA2 0.495 4.455 3.960 -0.000 0.000 0.158 96 G HA3 0.495 4.455 3.960 -0.000 0.000 0.158 96 G C -2.827 172.086 174.900 0.022 0.000 1.193 96 G CA -0.609 44.503 45.100 0.019 0.000 1.032 96 G HN 0.256 nan 8.290 nan 0.000 0.557 97 P HA 0.257 nan 4.420 nan 0.000 0.269 97 P C -2.337 174.971 177.300 0.013 0.000 1.211 97 P CA -0.417 62.688 63.100 0.009 0.000 0.781 97 P CB -0.523 31.178 31.700 0.000 0.000 0.877 98 P HA -0.078 nan 4.420 nan 0.000 0.266 98 P C 0.372 177.676 177.300 0.006 0.000 1.162 98 P CA 0.510 63.629 63.100 0.030 0.000 0.758 98 P CB 0.061 31.774 31.700 0.021 0.000 0.774 99 G N 1.453 110.265 108.800 0.020 0.000 2.425 99 G HA2 0.206 4.166 3.960 -0.000 0.000 0.302 99 G HA3 0.206 4.166 3.960 -0.000 0.000 0.302 99 G C 0.911 175.786 174.900 -0.043 0.000 1.159 99 G CA -0.227 44.825 45.100 -0.080 0.000 0.865 99 G HN 0.545 nan 8.290 nan 0.000 0.515 100 E N 0.669 120.824 120.200 -0.075 0.000 2.082 100 E HA -0.314 4.036 4.350 -0.000 0.000 0.215 100 E C 1.943 178.540 176.600 -0.004 0.000 1.048 100 E CA 2.682 59.060 56.400 -0.036 0.000 0.869 100 E CB -0.284 29.390 29.700 -0.043 0.000 0.773 100 E HN 0.726 nan 8.360 nan 0.000 0.466 101 E N -0.729 119.480 120.200 0.014 0.000 2.076 101 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 101 E C 2.040 178.668 176.600 0.048 0.000 0.979 101 E CA 0.910 57.334 56.400 0.039 0.000 0.807 101 E CB -0.431 29.311 29.700 0.071 0.000 0.761 101 E HN 0.371 nan 8.360 nan 0.000 0.454 102 A N 0.941 123.818 122.820 0.094 0.000 1.969 102 A HA -0.397 3.922 4.320 -0.000 0.000 0.223 102 A C 2.061 179.673 177.584 0.046 0.000 1.218 102 A CA 2.482 54.582 52.037 0.104 0.000 0.667 102 A CB -0.846 18.258 19.000 0.174 0.000 0.826 102 A HN 0.452 nan 8.150 nan 0.000 0.472 103 Q N -0.980 118.840 119.800 0.033 0.000 2.062 103 Q HA -0.009 4.331 4.340 -0.000 0.000 0.196 103 Q C 2.114 178.125 176.000 0.018 0.000 0.967 103 Q CA 1.301 57.117 55.803 0.021 0.000 0.832 103 Q CB -0.423 28.322 28.738 0.012 0.000 0.899 103 Q HN 0.499 nan 8.270 nan 0.000 0.442 104 V N 1.748 121.667 119.914 0.008 0.000 2.277 104 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 104 V C 2.353 178.457 176.094 0.017 0.000 1.067 104 V CA 2.066 64.359 62.300 -0.011 0.000 1.047 104 V CB -1.405 30.393 31.823 -0.043 0.000 0.649 104 V HN 0.456 nan 8.190 nan 0.000 0.447 105 A N -0.204 122.642 122.820 0.045 0.000 1.883 105 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 105 A C 2.459 180.111 177.584 0.112 0.000 1.186 105 A CA 2.343 54.457 52.037 0.129 0.000 0.624 105 A CB -0.958 18.091 19.000 0.080 0.000 0.822 105 A HN 0.530 nan 8.150 nan 0.000 0.444 106 S N -0.229 115.502 115.700 0.052 0.000 2.390 106 S HA -0.320 4.150 4.470 -0.000 0.000 0.234 106 S C 2.194 176.820 174.600 0.044 0.000 1.063 106 S CA 1.890 60.108 58.200 0.031 0.000 1.108 106 S CB -0.437 62.774 63.200 0.019 0.000 0.975 106 S HN 0.768 nan 8.310 nan 0.000 0.442 107 Q N 0.306 120.141 119.800 0.059 0.000 2.123 107 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 107 Q C 1.912 177.999 176.000 0.145 0.000 0.966 107 Q CA 1.138 56.981 55.803 0.067 0.000 0.845 107 Q CB -0.629 28.136 28.738 0.044 0.000 0.907 107 Q HN 0.471 nan 8.270 nan 0.000 0.439 108 F N 3.084 123.001 119.950 -0.054 0.000 2.043 108 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 108 F C 2.099 177.878 175.800 -0.036 0.000 1.118 108 F CA 1.639 59.602 58.000 -0.062 0.000 1.202 108 F CB -0.947 37.994 39.000 -0.098 0.000 0.965 108 F HN 0.121 nan 8.300 nan 0.000 0.482 109 I N 0.978 121.533 120.570 -0.025 0.000 2.118 109 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 109 I C 2.734 178.814 176.117 -0.061 0.000 1.070 109 I CA 1.632 62.827 61.300 -0.176 0.000 1.327 109 I CB -2.557 35.373 38.000 -0.117 0.000 1.034 109 I HN 0.192 nan 8.210 nan 0.000 0.405 110 A N 2.477 125.297 122.820 -0.001 0.000 1.849 110 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 110 A C 2.007 179.607 177.584 0.027 0.000 1.202 110 A CA 2.952 54.991 52.037 0.004 0.000 0.629 110 A CB -1.384 17.623 19.000 0.011 0.000 0.834 110 A HN 0.633 nan 8.150 nan 0.000 0.447 111 D N -0.316 120.131 120.400 0.079 0.000 2.172 111 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 111 D C 1.528 177.883 176.300 0.091 0.000 0.999 111 D CA 1.872 55.929 54.000 0.095 0.000 0.856 111 D CB -0.799 40.087 40.800 0.145 0.000 0.934 111 D HN 0.224 nan 8.370 nan 0.000 0.453 112 V N 0.705 120.671 119.914 0.087 0.000 2.244 112 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 112 V C 2.724 178.815 176.094 -0.005 0.000 1.042 112 V CA 1.662 63.976 62.300 0.025 0.000 1.006 112 V CB -0.593 31.153 31.823 -0.128 0.000 0.641 112 V HN 0.261 nan 8.190 nan 0.000 0.446 113 I N -0.041 120.512 120.570 -0.029 0.000 2.181 113 I HA -0.308 3.862 4.170 -0.000 0.000 0.247 113 I C 2.500 178.607 176.117 -0.017 0.000 1.081 113 I CA 1.720 63.000 61.300 -0.033 0.000 1.340 113 I CB -0.324 37.652 38.000 -0.040 0.000 1.036 113 I HN 0.322 nan 8.210 nan 0.000 0.417 114 E N 0.258 120.457 120.200 -0.002 0.000 2.318 114 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 114 E C 1.705 178.314 176.600 0.014 0.000 0.998 114 E CA 0.474 56.876 56.400 0.004 0.000 0.859 114 E CB -0.097 29.607 29.700 0.006 0.000 0.812 114 E HN 0.380 nan 8.360 nan 0.000 0.492 115 N N -0.527 118.190 118.700 0.028 0.000 2.416 115 N HA -0.054 4.686 4.740 -0.000 0.000 0.177 115 N C 1.517 177.042 175.510 0.025 0.000 1.036 115 N CA 0.982 54.054 53.050 0.036 0.000 0.901 115 N CB 0.181 38.706 38.487 0.064 0.000 0.976 115 N HN 0.145 nan 8.380 nan 0.000 0.444 116 S N 0.235 115.943 115.700 0.014 0.000 2.406 116 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 116 S C 0.844 175.435 174.600 -0.015 0.000 1.030 116 S CA 0.281 58.481 58.200 0.001 0.000 0.958 116 S CB 0.015 63.210 63.200 -0.010 0.000 0.811 116 S HN 0.251 nan 8.310 nan 0.000 0.489 117 Q N 0.157 119.947 119.800 -0.017 0.000 2.416 117 Q HA -0.221 4.119 4.340 -0.000 0.000 0.235 117 Q C 1.189 177.164 176.000 -0.042 0.000 0.773 117 Q CA 0.777 56.566 55.803 -0.023 0.000 1.286 117 Q CB -2.277 26.449 28.738 -0.020 0.000 1.556 117 Q HN 0.878 nan 8.270 nan 0.000 0.650 118 I N -2.313 118.225 120.570 -0.053 0.000 2.132 118 I HA -0.253 3.917 4.170 -0.000 0.000 0.238 118 I C 1.060 177.134 176.117 -0.072 0.000 1.012 118 I CA 1.735 62.987 61.300 -0.079 0.000 1.288 118 I CB -0.321 37.639 38.000 -0.066 0.000 0.997 118 I HN 0.237 nan 8.210 nan 0.000 0.402 119 I N 0.854 121.396 120.570 -0.048 0.000 2.465 119 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 119 I C -0.583 175.524 176.117 -0.017 0.000 1.014 119 I CA -0.794 60.485 61.300 -0.035 0.000 1.093 119 I CB 1.722 39.701 38.000 -0.035 0.000 1.267 119 I HN 0.213 nan 8.210 nan 0.000 0.431 120 Q N 6.938 126.733 119.800 -0.009 0.000 2.293 120 Q HA 0.216 4.556 4.340 -0.000 0.000 0.263 120 Q C 0.695 176.709 176.000 0.024 0.000 1.002 120 Q CA -0.543 55.264 55.803 0.005 0.000 0.910 120 Q CB 0.798 29.539 28.738 0.005 0.000 1.185 120 Q HN 0.399 nan 8.270 nan 0.000 0.401 121 K N 2.458 122.878 120.400 0.035 0.000 2.228 121 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 121 K C 1.222 177.864 176.600 0.070 0.000 1.045 121 K CA 1.219 57.544 56.287 0.063 0.000 0.931 121 K CB 0.074 32.617 32.500 0.072 0.000 0.727 121 K HN 0.627 nan 8.250 nan 0.000 0.458 122 E N 1.104 121.333 120.200 0.049 0.000 2.108 122 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 122 E C 1.707 178.343 176.600 0.060 0.000 1.022 122 E CA 1.215 57.642 56.400 0.045 0.000 0.823 122 E CB -0.414 29.303 29.700 0.029 0.000 0.744 122 E HN 0.397 nan 8.360 nan 0.000 0.456 123 D N 0.296 120.734 120.400 0.063 0.000 2.312 123 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 123 D C 2.000 178.398 176.300 0.164 0.000 0.964 123 D CA 0.182 54.232 54.000 0.083 0.000 0.877 123 D CB 0.153 40.981 40.800 0.046 0.000 0.924 123 D HN 0.162 nan 8.370 nan 0.000 0.515 124 L N 0.880 122.208 121.223 0.174 0.000 2.240 124 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 124 L C 1.476 178.523 176.870 0.295 0.000 1.106 124 L CA 0.068 55.093 54.840 0.308 0.000 0.793 124 L CB -0.454 41.751 42.059 0.244 0.000 0.927 124 L HN 0.201 nan 8.230 nan 0.000 0.446 125 C N 0.036 119.419 119.300 0.139 0.000 2.601 125 C HA 0.057 4.517 4.460 -0.000 0.000 0.405 125 C C 1.901 176.872 174.990 -0.031 0.000 1.441 125 C CA -1.020 58.017 59.018 0.033 0.000 1.555 125 C CB -1.082 26.671 27.740 0.020 0.000 2.450 125 C HN 0.342 nan 8.230 nan 0.000 0.614 126 I N 2.660 123.120 120.570 -0.184 0.000 2.286 126 I HA -0.060 4.109 4.170 -0.000 0.000 0.245 126 I C 1.703 177.736 176.117 -0.140 0.000 1.104 126 I CA 1.579 62.714 61.300 -0.276 0.000 1.397 126 I CB -0.205 37.520 38.000 -0.457 0.000 1.072 126 I HN 0.819 nan 8.210 nan 0.000 0.417 127 S N 1.699 117.331 115.700 -0.115 0.000 2.524 127 S HA 0.309 4.779 4.470 -0.000 0.000 0.227 127 S C -2.508 172.059 174.600 -0.056 0.000 1.304 127 S CA -1.572 56.582 58.200 -0.077 0.000 1.185 127 S CB 0.662 63.810 63.200 -0.086 0.000 1.104 127 S HN -0.094 nan 8.310 nan 0.000 0.475 128 P HA 0.023 nan 4.420 nan 0.000 0.235 128 P C 0.897 178.181 177.300 -0.026 0.000 1.068 128 P CA 1.729 64.816 63.100 -0.022 0.000 0.934 128 P CB -0.602 31.092 31.700 -0.011 0.000 0.863 129 G N 2.238 111.020 108.800 -0.030 0.000 2.184 129 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 129 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 129 G C 0.645 175.520 174.900 -0.042 0.000 0.995 129 G CA 0.136 45.218 45.100 -0.030 0.000 0.651 129 G HN 0.574 nan 8.290 nan 0.000 0.511 130 K N -0.670 119.696 120.400 -0.057 0.000 2.612 130 K HA 0.421 4.741 4.320 -0.000 0.000 0.199 130 K C -0.225 176.321 176.600 -0.089 0.000 1.520 130 K CA 0.171 56.419 56.287 -0.066 0.000 1.039 130 K CB 0.198 32.663 32.500 -0.058 0.000 1.286 130 K HN 0.446 nan 8.250 nan 0.000 0.622 131 L N 0.390 121.553 121.223 -0.100 0.000 2.506 131 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 131 L C -1.202 175.584 176.870 -0.140 0.000 0.964 131 L CA -0.980 53.778 54.840 -0.138 0.000 0.836 131 L CB 2.791 44.751 42.059 -0.164 0.000 1.384 131 L HN -0.244 nan 8.230 nan 0.000 0.410 132 V N 0.851 120.663 119.914 -0.170 0.000 3.216 132 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 132 V C -2.027 174.011 176.094 -0.094 0.000 1.286 132 V CA -0.410 61.823 62.300 -0.113 0.000 1.048 132 V CB 2.854 34.595 31.823 -0.137 0.000 1.081 132 V HN 0.745 nan 8.190 nan 0.000 0.442 133 W N 2.951 124.248 121.300 -0.005 0.000 2.429 133 W HA 0.716 5.376 4.660 -0.000 0.000 0.314 133 W C -0.524 175.977 176.519 -0.031 0.000 1.062 133 W CA -0.758 56.567 57.345 -0.034 0.000 1.211 133 W CB 2.022 31.464 29.460 -0.029 0.000 1.305 133 W HN 0.484 nan 8.180 nan 0.000 0.476 134 V N 5.800 125.871 119.914 0.262 0.000 2.532 134 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 134 V C -0.007 175.924 176.094 -0.272 0.000 1.041 134 V CA -0.856 61.467 62.300 0.039 0.000 0.926 134 V CB 1.347 33.123 31.823 -0.079 0.000 0.992 134 V HN 0.316 nan 8.190 nan 0.000 0.457 135 L N 4.659 125.702 121.223 -0.299 0.000 2.365 135 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 135 L C -1.429 175.271 176.870 -0.284 0.000 1.000 135 L CA -0.601 54.048 54.840 -0.318 0.000 0.819 135 L CB 1.777 43.745 42.059 -0.152 0.000 1.284 135 L HN 0.577 nan 8.230 nan 0.000 0.418 136 Y N 1.315 121.596 120.300 -0.032 0.000 2.426 136 Y HA 0.349 4.898 4.550 -0.000 0.000 0.325 136 Y C -0.441 175.432 175.900 -0.045 0.000 0.989 136 Y CA -0.924 57.158 58.100 -0.030 0.000 1.284 136 Y CB 1.714 40.163 38.460 -0.018 0.000 1.104 136 Y HN 0.503 nan 8.280 nan 0.000 0.481 137 C N 2.809 122.163 119.300 0.090 0.000 2.258 137 C HA 0.373 4.833 4.460 -0.000 0.000 0.321 137 C C -0.607 174.395 174.990 0.020 0.000 1.168 137 C CA -1.163 57.868 59.018 0.022 0.000 1.531 137 C CB -0.768 26.961 27.740 -0.019 0.000 2.095 137 C HN 0.613 nan 8.230 nan 0.000 0.449 138 D N 3.295 123.705 120.400 0.017 0.000 2.256 138 D HA 0.606 5.246 4.640 -0.000 0.000 0.240 138 D C -0.633 175.657 176.300 -0.017 0.000 1.062 138 D CA -0.256 53.743 54.000 -0.001 0.000 0.832 138 D CB 2.178 42.976 40.800 -0.002 0.000 1.135 138 D HN 0.227 nan 8.370 nan 0.000 0.484 139 L N 1.804 123.012 121.223 -0.026 0.000 2.362 139 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 139 L C -0.217 176.628 176.870 -0.042 0.000 1.002 139 L CA -0.622 54.197 54.840 -0.035 0.000 0.818 139 L CB 2.025 44.060 42.059 -0.040 0.000 1.298 139 L HN 0.306 nan 8.230 nan 0.000 0.420 140 I N 1.162 121.704 120.570 -0.046 0.000 2.571 140 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 140 I C -0.833 175.242 176.117 -0.070 0.000 1.115 140 I CA -0.536 60.728 61.300 -0.061 0.000 1.045 140 I CB 2.098 40.068 38.000 -0.050 0.000 1.238 140 I HN 0.574 nan 8.210 nan 0.000 0.424 141 C N 7.214 126.452 119.300 -0.104 0.000 2.416 141 C HA 0.324 4.784 4.460 -0.000 0.000 0.355 141 C C 1.664 176.596 174.990 -0.097 0.000 1.211 141 C CA -0.349 58.607 59.018 -0.104 0.000 1.699 141 C CB -1.186 26.458 27.740 -0.161 0.000 2.310 141 C HN 0.837 nan 8.230 nan 0.000 0.539 142 L N 3.139 124.327 121.223 -0.059 0.000 2.109 142 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 142 L C 0.659 177.507 176.870 -0.038 0.000 1.086 142 L CA 1.218 56.029 54.840 -0.047 0.000 0.760 142 L CB -0.277 41.762 42.059 -0.032 0.000 0.910 142 L HN 0.590 nan 8.230 nan 0.000 0.437 143 D N -1.068 119.321 120.400 -0.019 0.000 2.469 143 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 143 D C -1.346 174.991 176.300 0.062 0.000 1.173 143 D CA -0.404 53.599 54.000 0.005 0.000 0.882 143 D CB 1.552 42.349 40.800 -0.004 0.000 1.129 143 D HN -0.155 nan 8.370 nan 0.000 0.549 144 Y N 2.578 122.814 120.300 -0.107 0.000 2.316 144 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 144 Y C -0.460 175.406 175.900 -0.057 0.000 1.083 144 Y CA -0.634 57.406 58.100 -0.101 0.000 1.206 144 Y CB 0.751 39.115 38.460 -0.161 0.000 1.195 144 Y HN 0.268 nan 8.280 nan 0.000 0.497 145 D N 4.328 124.666 120.400 -0.104 0.000 2.729 145 D HA 0.308 4.948 4.640 -0.000 0.000 0.140 145 D C -0.815 175.413 176.300 -0.120 0.000 1.073 145 D CA 0.688 54.501 54.000 -0.311 0.000 1.511 145 D CB -0.340 40.354 40.800 -0.176 0.000 1.590 145 D HN 1.097 nan 8.370 nan 0.000 0.741 146 G N 3.245 111.978 108.800 -0.111 0.000 2.895 146 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 146 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 146 G C 0.270 175.238 174.900 0.114 0.000 1.108 146 G CA -0.077 45.034 45.100 0.018 0.000 0.761 146 G HN 0.811 nan 8.290 nan 0.000 0.611 147 N N -0.367 118.406 118.700 0.121 0.000 2.704 147 N HA -0.279 4.461 4.740 -0.000 0.000 0.259 147 N C 1.667 177.253 175.510 0.128 0.000 0.957 147 N CA 0.769 53.893 53.050 0.124 0.000 0.804 147 N CB -0.373 38.153 38.487 0.064 0.000 0.917 147 N HN 1.411 nan 8.380 nan 0.000 0.545 148 I N 0.274 120.962 120.570 0.197 0.000 2.623 148 I HA -0.253 3.917 4.170 -0.000 0.000 0.261 148 I C 1.309 177.461 176.117 0.059 0.000 1.204 148 I CA 1.350 62.709 61.300 0.098 0.000 1.444 148 I CB 0.067 38.035 38.000 -0.054 0.000 1.094 148 I HN 0.415 nan 8.210 nan 0.000 0.451 149 L N -0.171 121.122 121.223 0.117 0.000 2.068 149 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 149 L C 2.093 179.017 176.870 0.090 0.000 1.076 149 L CA 1.645 56.579 54.840 0.157 0.000 0.753 149 L CB -1.156 41.068 42.059 0.275 0.000 0.910 149 L HN 0.100 nan 8.230 nan 0.000 0.439 150 D N 0.125 120.574 120.400 0.082 0.000 2.117 150 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 150 D C 2.284 178.583 176.300 -0.001 0.000 0.982 150 D CA 1.259 55.280 54.000 0.035 0.000 0.828 150 D CB -0.237 40.556 40.800 -0.010 0.000 0.967 150 D HN 0.266 nan 8.370 nan 0.000 0.464 151 A N -0.086 122.725 122.820 -0.015 0.000 2.104 151 A HA -0.268 4.052 4.320 -0.000 0.000 0.223 151 A C 2.151 179.742 177.584 0.010 0.000 1.164 151 A CA 1.481 53.511 52.037 -0.012 0.000 0.659 151 A CB -0.888 18.102 19.000 -0.016 0.000 0.808 151 A HN 0.405 nan 8.150 nan 0.000 0.465 152 C N -2.756 116.536 119.300 -0.014 0.000 2.568 152 C HA 0.033 4.493 4.460 -0.000 0.000 0.284 152 C C 3.021 177.983 174.990 -0.048 0.000 1.338 152 C CA 1.009 60.001 59.018 -0.044 0.000 1.724 152 C CB -1.037 26.651 27.740 -0.087 0.000 2.131 152 C HN 0.708 nan 8.230 nan 0.000 0.513 153 T N 0.030 114.545 114.554 -0.065 0.000 2.760 153 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 153 T C 1.433 176.152 174.700 0.032 0.000 1.047 153 T CA 1.983 64.052 62.100 -0.052 0.000 1.139 153 T CB -0.377 68.483 68.868 -0.013 0.000 0.855 153 T HN 0.447 nan 8.240 nan 0.000 0.471 154 F N 0.971 120.864 119.950 -0.094 0.000 2.188 154 F HA 0.439 4.966 4.527 -0.000 0.000 0.289 154 F C 2.632 178.388 175.800 -0.074 0.000 1.082 154 F CA 0.509 58.460 58.000 -0.081 0.000 1.282 154 F CB -0.952 37.995 39.000 -0.088 0.000 1.060 154 F HN 0.215 nan 8.300 nan 0.000 0.493 155 A N 0.061 122.931 122.820 0.084 0.000 1.927 155 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 155 A C 2.090 179.631 177.584 -0.071 0.000 1.185 155 A CA 2.205 54.242 52.037 0.001 0.000 0.639 155 A CB -1.205 17.794 19.000 -0.002 0.000 0.820 155 A HN 0.451 nan 8.150 nan 0.000 0.451 156 L N -0.879 120.296 121.223 -0.080 0.000 2.034 156 L HA 0.042 4.382 4.340 -0.000 0.000 0.203 156 L C 2.371 179.159 176.870 -0.137 0.000 1.074 156 L CA 1.454 56.234 54.840 -0.099 0.000 0.748 156 L CB -0.454 41.549 42.059 -0.093 0.000 0.905 156 L HN 0.390 nan 8.230 nan 0.000 0.439 157 L N -0.395 120.726 121.223 -0.171 0.000 2.021 157 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 157 L C 2.578 179.298 176.870 -0.249 0.000 1.074 157 L CA 1.651 56.373 54.840 -0.198 0.000 0.760 157 L CB -0.727 41.181 42.059 -0.252 0.000 0.889 157 L HN 0.456 nan 8.230 nan 0.000 0.433 158 A N -0.824 121.776 122.820 -0.367 0.000 1.897 158 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 158 A C 2.480 179.952 177.584 -0.188 0.000 1.181 158 A CA 1.269 53.112 52.037 -0.323 0.000 0.620 158 A CB -0.711 18.049 19.000 -0.401 0.000 0.821 158 A HN 0.409 nan 8.150 nan 0.000 0.443 159 A N -0.446 122.283 122.820 -0.152 0.000 1.986 159 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 159 A C 1.984 179.505 177.584 -0.104 0.000 1.171 159 A CA 1.829 53.801 52.037 -0.108 0.000 0.640 159 A CB -0.509 18.440 19.000 -0.086 0.000 0.811 159 A HN 0.396 nan 8.150 nan 0.000 0.451 160 L N -0.178 120.981 121.223 -0.106 0.000 2.005 160 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 160 L C 2.266 179.088 176.870 -0.079 0.000 1.072 160 L CA 1.726 56.512 54.840 -0.090 0.000 0.744 160 L CB -0.611 41.403 42.059 -0.076 0.000 0.895 160 L HN 0.187 nan 8.230 nan 0.000 0.433 161 K N -0.360 119.990 120.400 -0.082 0.000 2.360 161 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 161 K C 1.710 178.250 176.600 -0.100 0.000 1.046 161 K CA 1.003 57.248 56.287 -0.070 0.000 0.940 161 K CB -0.850 31.595 32.500 -0.093 0.000 0.748 161 K HN 0.315 nan 8.250 nan 0.000 0.465 162 N N 0.610 119.244 118.700 -0.110 0.000 2.494 162 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 162 N C -0.420 175.021 175.510 -0.115 0.000 1.076 162 N CA 0.065 53.044 53.050 -0.119 0.000 0.908 162 N CB 0.357 38.782 38.487 -0.104 0.000 0.967 162 N HN -0.164 nan 8.380 nan 0.000 0.449 163 V N 1.366 121.220 119.914 -0.100 0.000 2.583 163 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 163 V C -0.205 175.851 176.094 -0.063 0.000 1.051 163 V CA -0.150 62.088 62.300 -0.104 0.000 1.010 163 V CB 1.209 32.952 31.823 -0.133 0.000 0.988 163 V HN 0.215 nan 8.190 nan 0.000 0.478 164 Q N 4.617 124.379 119.800 -0.063 0.000 2.281 164 Q HA 0.687 5.027 4.340 -0.000 0.000 0.263 164 Q C -1.521 174.466 176.000 -0.022 0.000 0.989 164 Q CA -0.558 55.270 55.803 0.043 0.000 0.852 164 Q CB 2.884 31.645 28.738 0.039 0.000 1.337 164 Q HN 0.600 nan 8.270 nan 0.000 0.418 165 L N 2.346 123.549 121.223 -0.033 0.000 2.327 165 L HA 0.634 4.974 4.340 -0.000 0.000 0.258 165 L C -2.073 174.839 176.870 0.070 0.000 1.024 165 L CA -2.079 52.733 54.840 -0.048 0.000 0.825 165 L CB 2.489 44.369 42.059 -0.299 0.000 1.386 165 L HN 0.454 nan 8.230 nan 0.000 0.417 166 P HA 0.067 nan 4.420 nan 0.000 0.339 166 P C -0.821 176.591 177.300 0.186 0.000 1.413 166 P CA 0.119 63.314 63.100 0.158 0.000 0.833 166 P CB 0.588 32.392 31.700 0.174 0.000 2.004 167 E N -1.364 118.937 120.200 0.168 0.000 2.299 167 E HA 0.416 4.766 4.350 -0.000 0.000 0.260 167 E C -0.891 175.794 176.600 0.142 0.000 0.944 167 E CA -0.908 55.581 56.400 0.150 0.000 0.815 167 E CB 1.905 31.653 29.700 0.081 0.000 1.252 167 E HN 0.215 nan 8.360 nan 0.000 0.418 168 V N -1.107 118.867 119.914 0.100 0.000 2.435 168 V HA 0.848 4.968 4.120 -0.000 0.000 0.290 168 V C -0.320 175.769 176.094 -0.008 0.000 1.030 168 V CA -0.255 62.058 62.300 0.021 0.000 0.881 168 V CB 1.389 33.202 31.823 -0.016 0.000 0.983 168 V HN 0.557 nan 8.190 nan 0.000 0.445 169 T N 5.809 120.342 114.554 -0.036 0.000 2.982 169 T HA 0.629 4.979 4.350 -0.000 0.000 0.321 169 T C -0.760 173.906 174.700 -0.057 0.000 1.229 169 T CA -0.287 61.792 62.100 -0.036 0.000 1.044 169 T CB 1.610 70.465 68.868 -0.020 0.000 1.184 169 T HN 0.710 nan 8.240 nan 0.000 0.477 170 I N 3.240 123.779 120.570 -0.051 0.000 2.439 170 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 170 I C -0.760 175.331 176.117 -0.043 0.000 1.021 170 I CA -0.819 60.447 61.300 -0.057 0.000 1.091 170 I CB 1.487 39.450 38.000 -0.061 0.000 1.242 170 I HN 0.456 nan 8.210 nan 0.000 0.439 171 N N 7.065 125.740 118.700 -0.042 0.000 2.518 171 N HA 0.227 4.967 4.740 -0.000 0.000 0.254 171 N C -0.600 174.890 175.510 -0.032 0.000 0.979 171 N CA -0.352 52.679 53.050 -0.033 0.000 0.930 171 N CB 1.674 40.144 38.487 -0.029 0.000 1.152 171 N HN 0.587 nan 8.380 nan 0.000 0.505 172 E N 1.619 121.801 120.200 -0.029 0.000 2.320 172 E HA -0.204 4.146 4.350 -0.000 0.000 0.234 172 E C -0.859 175.722 176.600 -0.031 0.000 1.183 172 E CA 0.291 56.675 56.400 -0.027 0.000 0.713 172 E CB -0.774 28.912 29.700 -0.024 0.000 1.226 172 E HN 0.534 nan 8.360 nan 0.000 0.382 173 E N -2.255 117.923 120.200 -0.036 0.000 2.468 173 E HA -0.147 4.203 4.350 -0.000 0.000 0.264 173 E C -0.499 176.071 176.600 -0.049 0.000 1.069 173 E CA 1.556 57.932 56.400 -0.041 0.000 0.768 173 E CB -1.781 27.898 29.700 -0.035 0.000 1.332 173 E HN 0.471 nan 8.360 nan 0.000 0.398 174 T N -0.871 113.650 114.554 -0.056 0.000 2.843 174 T HA 0.747 5.097 4.350 -0.000 0.000 0.302 174 T C -0.882 173.769 174.700 -0.082 0.000 1.232 174 T CA -0.146 61.914 62.100 -0.067 0.000 1.009 174 T CB 2.151 70.985 68.868 -0.057 0.000 1.254 174 T HN 0.251 nan 8.240 nan 0.000 0.504 175 A N 1.777 124.534 122.820 -0.105 0.000 2.287 175 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 175 A C -0.871 176.646 177.584 -0.112 0.000 1.220 175 A CA -0.589 51.372 52.037 -0.127 0.000 0.835 175 A CB 0.355 19.240 19.000 -0.191 0.000 1.180 175 A HN 0.823 nan 8.150 nan 0.000 0.500 176 L N 3.200 124.374 121.223 -0.082 0.000 2.318 176 L HA 0.794 5.134 4.340 -0.000 0.000 0.277 176 L C -0.321 176.530 176.870 -0.033 0.000 1.008 176 L CA -0.195 54.613 54.840 -0.054 0.000 0.846 176 L CB 1.107 43.145 42.059 -0.035 0.000 1.220 176 L HN 0.827 nan 8.230 nan 0.000 0.423 177 A N 4.849 127.656 122.820 -0.021 0.000 2.456 177 A HA 0.533 4.853 4.320 -0.000 0.000 0.288 177 A C -1.286 176.327 177.584 0.050 0.000 1.042 177 A CA -0.553 51.504 52.037 0.034 0.000 0.738 177 A CB 1.531 20.567 19.000 0.060 0.000 1.266 177 A HN 0.713 nan 8.150 nan 0.000 0.407 178 E N 2.271 122.510 120.200 0.064 0.000 2.227 178 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 178 E C 0.409 177.061 176.600 0.087 0.000 0.907 178 E CA -0.813 55.624 56.400 0.062 0.000 0.786 178 E CB 1.880 31.604 29.700 0.041 0.000 1.191 178 E HN 0.341 nan 8.360 nan 0.000 0.411 179 V N 3.727 123.693 119.914 0.086 0.000 2.215 179 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 179 V C 1.435 177.573 176.094 0.074 0.000 1.054 179 V CA 2.380 64.734 62.300 0.089 0.000 1.012 179 V CB -0.782 31.085 31.823 0.072 0.000 0.639 179 V HN 0.772 nan 8.190 nan 0.000 0.448 180 N N 0.109 118.843 118.700 0.056 0.000 2.601 180 N HA 0.060 4.799 4.740 -0.000 0.000 0.201 180 N C 0.753 176.293 175.510 0.050 0.000 1.355 180 N CA -0.371 52.708 53.050 0.048 0.000 0.880 180 N CB -0.169 38.340 38.487 0.037 0.000 1.071 180 N HN 0.406 nan 8.380 nan 0.000 0.454 181 L N 0.317 121.577 121.223 0.062 0.000 2.361 181 L HA 0.011 4.351 4.340 -0.000 0.000 0.161 181 L C 0.869 177.772 176.870 0.056 0.000 0.893 181 L CA 0.385 55.260 54.840 0.059 0.000 1.513 181 L CB 0.042 42.147 42.059 0.075 0.000 1.826 181 L HN 0.016 nan 8.230 nan 0.000 0.453 182 K N 0.860 121.293 120.400 0.055 0.000 2.316 182 K HA 0.216 4.536 4.320 -0.000 0.000 0.267 182 K C -1.263 175.365 176.600 0.046 0.000 1.025 182 K CA -0.068 56.245 56.287 0.042 0.000 0.896 182 K CB 0.712 33.228 32.500 0.027 0.000 1.124 182 K HN 0.140 nan 8.250 nan 0.000 0.451 183 K N 4.299 124.733 120.400 0.055 0.000 2.347 183 K HA 0.316 4.636 4.320 -0.000 0.000 0.262 183 K C -0.592 175.970 176.600 -0.064 0.000 1.052 183 K CA -0.882 55.444 56.287 0.065 0.000 0.946 183 K CB 0.963 33.567 32.500 0.172 0.000 1.220 183 K HN 0.260 nan 8.250 nan 0.000 0.450 184 K N 0.523 120.801 120.400 -0.204 0.000 2.385 184 K HA 0.214 4.534 4.320 -0.000 0.000 0.248 184 K C 0.273 176.570 176.600 -0.505 0.000 0.955 184 K CA -0.488 55.548 56.287 -0.417 0.000 0.816 184 K CB 1.915 34.293 32.500 -0.203 0.000 1.250 184 K HN 0.654 nan 8.250 nan 0.000 0.434 185 S N -0.306 114.998 115.700 -0.660 0.000 3.319 185 S HA -0.301 4.169 4.470 -0.000 0.000 0.319 185 S C 1.132 175.561 174.600 -0.285 0.000 1.236 185 S CA 1.607 59.569 58.200 -0.396 0.000 0.964 185 S CB -2.594 60.499 63.200 -0.178 0.000 1.040 185 S HN 0.641 nan 8.310 nan 0.000 0.620 186 Y N -0.266 120.003 120.300 -0.051 0.000 2.044 186 Y HA -0.133 4.417 4.550 -0.000 0.000 0.212 186 Y C 1.499 177.332 175.900 -0.112 0.000 1.239 186 Y CA 1.689 59.737 58.100 -0.087 0.000 0.969 186 Y CB -0.800 37.616 38.460 -0.073 0.000 0.768 186 Y HN 0.669 nan 8.280 nan 0.000 0.544 187 L N 1.429 122.773 121.223 0.202 0.000 2.639 187 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 187 L C -1.717 175.206 176.870 0.088 0.000 0.948 187 L CA -0.660 54.216 54.840 0.060 0.000 0.912 187 L CB 1.454 43.514 42.059 0.001 0.000 1.294 187 L HN 0.513 nan 8.230 nan 0.000 0.412 188 N N 5.902 124.629 118.700 0.045 0.000 2.369 188 N HA 0.459 5.199 4.740 -0.000 0.000 0.287 188 N C -1.425 174.093 175.510 0.014 0.000 1.067 188 N CA -0.666 52.424 53.050 0.067 0.000 0.888 188 N CB 2.257 40.782 38.487 0.064 0.000 1.616 188 N HN 0.590 nan 8.380 nan 0.000 0.482 189 I N -1.345 119.223 120.570 -0.004 0.000 2.436 189 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 189 I C 0.847 176.782 176.117 -0.303 0.000 1.010 189 I CA -1.059 60.156 61.300 -0.141 0.000 1.098 189 I CB 2.436 40.335 38.000 -0.167 0.000 1.266 189 I HN 0.342 nan 8.210 nan 0.000 0.434 190 R N 2.134 122.516 120.500 -0.197 0.000 2.241 190 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 190 R C 0.276 176.403 176.300 -0.288 0.000 1.101 190 R CA 1.431 57.425 56.100 -0.176 0.000 0.995 190 R CB -0.187 30.063 30.300 -0.084 0.000 0.870 190 R HN 0.877 nan 8.270 nan 0.000 0.463 191 T N -2.277 112.041 114.554 -0.393 0.000 2.881 191 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 191 T C -0.316 174.123 174.700 -0.434 0.000 1.000 191 T CA -0.930 60.976 62.100 -0.324 0.000 0.978 191 T CB 1.608 70.401 68.868 -0.125 0.000 0.997 191 T HN 0.115 nan 8.240 nan 0.000 0.443 192 H N 2.170 121.251 119.070 0.017 0.000 2.481 192 H HA 0.305 4.861 4.556 -0.000 0.000 0.273 192 H C -2.448 172.902 175.328 0.037 0.000 1.145 192 H CA -1.542 54.508 56.048 0.004 0.000 0.964 192 H CB -0.053 29.703 29.762 -0.010 0.000 1.722 192 H HN 0.549 nan 8.280 nan 0.000 0.573 193 P HA -0.029 nan 4.420 nan 0.000 0.269 193 P C 0.385 177.785 177.300 0.167 0.000 1.211 193 P CA 0.233 63.454 63.100 0.202 0.000 0.781 193 P CB 1.713 33.506 31.700 0.155 0.000 0.877 194 V N -0.165 119.898 119.914 0.248 0.000 3.158 194 V HA 0.804 4.924 4.120 -0.000 0.000 0.311 194 V C 0.011 176.249 176.094 0.240 0.000 1.181 194 V CA -1.094 61.209 62.300 0.006 0.000 1.054 194 V CB 1.668 33.275 31.823 -0.360 0.000 1.085 194 V HN 0.795 nan 8.190 nan 0.000 0.446 195 A N 0.759 123.688 122.820 0.182 0.000 2.355 195 A HA 0.962 5.282 4.320 -0.000 0.000 0.324 195 A C -0.205 177.578 177.584 0.332 0.000 1.117 195 A CA -0.208 52.001 52.037 0.286 0.000 0.785 195 A CB 1.703 20.773 19.000 0.118 0.000 1.254 195 A HN 1.222 nan 8.150 nan 0.000 0.453 196 T N -1.363 113.440 114.554 0.416 0.000 2.900 196 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 196 T C -0.518 174.461 174.700 0.465 0.000 1.044 196 T CA -0.585 61.789 62.100 0.457 0.000 0.995 196 T CB 1.573 70.785 68.868 0.574 0.000 1.072 196 T HN 0.548 nan 8.240 nan 0.000 0.473 197 S N 1.424 117.381 115.700 0.427 0.000 2.519 197 S HA 0.746 5.216 4.470 -0.000 0.000 0.309 197 S C -1.299 173.600 174.600 0.498 0.000 1.100 197 S CA -0.666 57.791 58.200 0.428 0.000 1.059 197 S CB 0.364 63.727 63.200 0.272 0.000 1.008 197 S HN 0.551 nan 8.310 nan 0.000 0.478 198 F N 1.607 121.609 119.950 0.087 0.000 2.470 198 F HA 0.781 5.308 4.527 -0.000 0.000 0.329 198 F C 0.508 176.309 175.800 0.001 0.000 1.072 198 F CA -1.598 56.432 58.000 0.050 0.000 0.989 198 F CB 1.179 40.199 39.000 0.033 0.000 1.193 198 F HN 0.591 nan 8.300 nan 0.000 0.481 199 A N 1.814 124.723 122.820 0.149 0.000 2.331 199 A HA 0.819 5.139 4.320 -0.000 0.000 0.320 199 A C -1.209 176.286 177.584 -0.149 0.000 1.138 199 A CA -0.578 51.432 52.037 -0.046 0.000 0.790 199 A CB 0.986 19.941 19.000 -0.075 0.000 1.206 199 A HN 0.517 nan 8.150 nan 0.000 0.470 200 V N 0.946 120.683 119.914 -0.295 0.000 3.046 200 V HA 0.633 4.752 4.120 -0.000 0.000 0.316 200 V C -0.991 174.780 176.094 -0.538 0.000 1.104 200 V CA -0.516 61.625 62.300 -0.264 0.000 1.006 200 V CB 1.896 33.667 31.823 -0.085 0.000 1.058 200 V HN 0.776 nan 8.190 nan 0.000 0.440 201 F N 1.495 121.490 119.950 0.075 0.000 2.577 201 F HA 0.330 4.857 4.527 -0.000 0.000 0.344 201 F C 0.888 176.717 175.800 0.047 0.000 1.145 201 F CA -0.650 57.390 58.000 0.066 0.000 0.996 201 F CB 1.507 40.560 39.000 0.089 0.000 1.248 201 F HN 0.822 nan 8.300 nan 0.000 0.447 202 D N 0.432 120.961 120.400 0.214 0.000 3.436 202 D HA -0.409 4.231 4.640 -0.000 0.000 0.497 202 D C 0.723 177.083 176.300 0.099 0.000 0.593 202 D CA 2.419 56.496 54.000 0.128 0.000 1.443 202 D CB -0.968 39.909 40.800 0.128 0.000 0.420 202 D HN 0.566 nan 8.370 nan 0.000 0.305 203 D N 0.135 120.600 120.400 0.108 0.000 2.403 203 D HA 0.133 4.773 4.640 -0.000 0.000 0.260 203 D C 0.831 177.182 176.300 0.086 0.000 1.243 203 D CA 1.396 55.444 54.000 0.080 0.000 0.918 203 D CB -0.954 39.889 40.800 0.071 0.000 0.939 203 D HN 0.847 nan 8.370 nan 0.000 0.507 204 T N -4.169 110.441 114.554 0.093 0.000 8.089 204 T HA -0.324 4.026 4.350 -0.000 0.000 0.315 204 T C 0.289 175.057 174.700 0.114 0.000 2.025 204 T CA 0.593 62.743 62.100 0.084 0.000 3.021 204 T CB -2.541 66.360 68.868 0.055 0.000 2.356 204 T HN 0.460 nan 8.240 nan 0.000 1.220 205 L N 2.414 123.729 121.223 0.152 0.000 2.536 205 L HA 0.492 4.832 4.340 -0.000 0.000 0.282 205 L C 0.928 177.938 176.870 0.232 0.000 1.147 205 L CA -0.337 54.605 54.840 0.169 0.000 0.936 205 L CB 0.099 42.257 42.059 0.166 0.000 1.279 205 L HN 0.495 nan 8.230 nan 0.000 0.461 206 L N 3.637 124.961 121.223 0.169 0.000 2.334 206 L HA 0.777 5.117 4.340 -0.000 0.000 0.273 206 L C -0.199 176.755 176.870 0.140 0.000 1.013 206 L CA -0.883 54.045 54.840 0.148 0.000 0.816 206 L CB 1.782 43.925 42.059 0.140 0.000 1.278 206 L HN 0.358 nan 8.230 nan 0.000 0.431 207 I N 0.573 121.217 120.570 0.123 0.000 2.982 207 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 207 I C -0.508 175.625 176.117 0.027 0.000 1.041 207 I CA -1.045 60.311 61.300 0.094 0.000 1.053 207 I CB 1.915 40.019 38.000 0.172 0.000 1.248 207 I HN 0.437 nan 8.210 nan 0.000 0.471 208 V N 1.116 121.007 119.914 -0.038 0.000 3.019 208 V HA 0.265 4.385 4.120 -0.000 0.000 0.317 208 V C 0.193 176.286 176.094 -0.002 0.000 1.094 208 V CA -0.176 62.058 62.300 -0.110 0.000 1.000 208 V CB 1.505 33.136 31.823 -0.321 0.000 1.060 208 V HN 1.028 nan 8.190 nan 0.000 0.443 209 D N 1.993 122.412 120.400 0.032 0.000 2.697 209 D HA -0.115 4.525 4.640 -0.000 0.000 0.235 209 D C -2.079 174.243 176.300 0.036 0.000 1.167 209 D CA 0.035 54.057 54.000 0.036 0.000 0.656 209 D CB -0.032 40.771 40.800 0.006 0.000 1.025 209 D HN 0.358 nan 8.370 nan 0.000 0.419 210 P HA -0.043 nan 4.420 nan 0.000 0.269 210 P C 0.473 177.791 177.300 0.031 0.000 1.205 210 P CA 0.296 63.428 63.100 0.054 0.000 0.780 210 P CB 0.424 32.153 31.700 0.048 0.000 0.858 211 T N -2.406 112.156 114.554 0.013 0.000 2.923 211 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 211 T C 1.753 176.405 174.700 -0.079 0.000 0.995 211 T CA 0.018 62.101 62.100 -0.029 0.000 0.985 211 T CB 0.701 69.552 68.868 -0.028 0.000 1.114 211 T HN 0.401 nan 8.240 nan 0.000 0.548 212 G N -0.046 108.660 108.800 -0.157 0.000 2.469 212 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 212 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 212 G C 1.359 176.156 174.900 -0.172 0.000 1.150 212 G CA 1.197 46.125 45.100 -0.288 0.000 0.763 212 G HN 0.789 nan 8.290 nan 0.000 0.561 213 E N 0.071 120.189 120.200 -0.138 0.000 2.086 213 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 213 E C 2.282 178.822 176.600 -0.101 0.000 0.975 213 E CA 0.971 57.297 56.400 -0.122 0.000 0.813 213 E CB -0.237 29.368 29.700 -0.158 0.000 0.768 213 E HN 0.561 nan 8.360 nan 0.000 0.457 214 E N 0.605 120.709 120.200 -0.161 0.000 2.038 214 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 214 E C 1.874 178.453 176.600 -0.034 0.000 1.000 214 E CA 1.456 57.741 56.400 -0.192 0.000 0.803 214 E CB -0.133 29.578 29.700 0.017 0.000 0.750 214 E HN 0.291 nan 8.360 nan 0.000 0.448 215 E N -0.996 119.200 120.200 -0.007 0.000 2.268 215 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 215 E C 1.780 178.390 176.600 0.016 0.000 0.995 215 E CA 0.875 57.274 56.400 -0.002 0.000 0.836 215 E CB -0.057 29.666 29.700 0.038 0.000 0.763 215 E HN 0.373 nan 8.360 nan 0.000 0.491 216 H N 0.721 119.758 119.070 -0.055 0.000 2.312 216 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 216 H C 1.790 177.127 175.328 0.015 0.000 1.051 216 H CA 2.208 58.238 56.048 -0.029 0.000 1.227 216 H CB -0.387 29.337 29.762 -0.063 0.000 1.389 216 H HN 0.152 nan 8.280 nan 0.000 0.524 217 L N 0.367 121.478 121.223 -0.186 0.000 2.786 217 L HA 0.350 4.690 4.340 -0.000 0.000 0.250 217 L C 1.206 178.180 176.870 0.173 0.000 1.151 217 L CA 0.477 55.240 54.840 -0.129 0.000 0.910 217 L CB -1.520 40.609 42.059 0.118 0.000 1.082 217 L HN 0.396 nan 8.230 nan 0.000 0.433 218 A N 0.581 123.439 122.820 0.062 0.000 2.307 218 A HA 0.394 4.714 4.320 -0.000 0.000 0.271 218 A C 1.432 179.013 177.584 -0.006 0.000 1.188 218 A CA 0.676 52.663 52.037 -0.083 0.000 0.810 218 A CB -0.101 18.750 19.000 -0.247 0.000 1.123 218 A HN 0.563 nan 8.150 nan 0.000 0.509 219 T N -4.343 110.142 114.554 -0.114 0.000 2.993 219 T HA 0.497 4.847 4.350 -0.000 0.000 0.260 219 T C 0.343 175.003 174.700 -0.067 0.000 0.939 219 T CA 0.844 62.937 62.100 -0.012 0.000 0.886 219 T CB -0.022 68.903 68.868 0.095 0.000 1.209 219 T HN 1.953 nan 8.240 nan 0.000 0.518 220 G N 0.243 108.961 108.800 -0.137 0.000 2.759 220 G HA2 0.537 4.497 3.960 -0.000 0.000 0.297 220 G HA3 0.537 4.497 3.960 -0.000 0.000 0.297 220 G C -1.360 173.470 174.900 -0.117 0.000 1.434 220 G CA -0.480 44.552 45.100 -0.113 0.000 0.980 220 G HN 0.188 nan 8.290 nan 0.000 0.531 221 T N 1.144 115.641 114.554 -0.094 0.000 2.885 221 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 221 T C -0.735 173.899 174.700 -0.111 0.000 1.019 221 T CA -0.501 61.569 62.100 -0.050 0.000 1.010 221 T CB 1.715 70.598 68.868 0.025 0.000 1.022 221 T HN 0.625 nan 8.240 nan 0.000 0.466 222 L N 1.725 122.925 121.223 -0.039 0.000 2.565 222 L HA 0.624 4.964 4.340 -0.000 0.000 0.261 222 L C -1.305 175.581 176.870 0.027 0.000 0.932 222 L CA -0.281 54.495 54.840 -0.107 0.000 0.878 222 L CB 2.177 44.113 42.059 -0.205 0.000 1.333 222 L HN 0.671 nan 8.230 nan 0.000 0.409 223 T N 5.032 119.644 114.554 0.097 0.000 2.907 223 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 223 T C -0.833 173.961 174.700 0.156 0.000 1.043 223 T CA -0.403 61.831 62.100 0.223 0.000 1.003 223 T CB 1.942 71.043 68.868 0.388 0.000 1.084 223 T HN 0.388 nan 8.240 nan 0.000 0.483 224 I N 1.732 122.418 120.570 0.194 0.000 2.569 224 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 224 I C -1.059 175.195 176.117 0.229 0.000 1.088 224 I CA -1.133 60.253 61.300 0.142 0.000 1.047 224 I CB 2.312 40.314 38.000 0.004 0.000 1.237 224 I HN 0.253 nan 8.210 nan 0.000 0.421 225 V N 6.603 126.639 119.914 0.204 0.000 2.495 225 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 225 V C -0.263 175.902 176.094 0.119 0.000 1.031 225 V CA -0.392 62.042 62.300 0.224 0.000 0.871 225 V CB 1.844 33.792 31.823 0.208 0.000 0.988 225 V HN 0.661 nan 8.190 nan 0.000 0.432 226 M N 2.941 122.603 119.600 0.103 0.000 2.324 226 M HA 0.421 4.901 4.480 -0.000 0.000 0.288 226 M C -0.671 175.703 176.300 0.123 0.000 1.097 226 M CA -0.530 54.770 55.300 -0.000 0.000 0.928 226 M CB 2.116 34.590 32.600 -0.211 0.000 1.648 226 M HN 0.693 nan 8.290 nan 0.000 0.460 227 D N 1.245 121.698 120.400 0.088 0.000 2.335 227 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 227 D C 0.750 177.126 176.300 0.127 0.000 1.297 227 D CA 0.589 54.649 54.000 0.101 0.000 0.906 227 D CB 0.965 41.795 40.800 0.050 0.000 1.164 227 D HN 0.642 nan 8.370 nan 0.000 0.469 228 E N 0.094 120.372 120.200 0.130 0.000 2.031 228 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 228 E C 1.614 178.267 176.600 0.088 0.000 0.994 228 E CA 1.452 57.936 56.400 0.139 0.000 0.800 228 E CB -0.200 29.584 29.700 0.140 0.000 0.752 228 E HN 0.553 nan 8.360 nan 0.000 0.447 229 E N -0.196 120.041 120.200 0.061 0.000 2.510 229 E HA -0.000 4.350 4.350 -0.000 0.000 0.202 229 E C 0.391 177.006 176.600 0.026 0.000 1.072 229 E CA 0.391 56.814 56.400 0.039 0.000 0.883 229 E CB -0.211 29.506 29.700 0.028 0.000 0.818 229 E HN 0.380 nan 8.360 nan 0.000 0.548 230 G N 2.145 110.960 108.800 0.025 0.000 2.248 230 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 230 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 230 G C -0.283 174.615 174.900 -0.003 0.000 1.085 230 G CA -0.336 44.762 45.100 -0.004 0.000 0.845 230 G HN 0.007 nan 8.290 nan 0.000 0.494 231 K N 0.798 121.204 120.400 0.010 0.000 2.257 231 K HA 0.343 4.663 4.320 -0.000 0.000 0.270 231 K C 0.665 177.274 176.600 0.014 0.000 1.098 231 K CA -0.953 55.341 56.287 0.012 0.000 0.943 231 K CB 1.018 33.529 32.500 0.017 0.000 1.316 231 K HN 0.175 nan 8.250 nan 0.000 0.447 232 L N 3.116 124.342 121.223 0.004 0.000 3.022 232 L HA -0.158 4.182 4.340 -0.000 0.000 0.303 232 L C 1.966 178.857 176.870 0.035 0.000 1.081 232 L CA 0.416 55.262 54.840 0.011 0.000 1.164 232 L CB -1.479 40.581 42.059 0.001 0.000 1.559 232 L HN 0.722 nan 8.230 nan 0.000 0.422 233 C N 3.094 122.428 119.300 0.056 0.000 2.336 233 C HA -0.178 4.282 4.460 -0.000 0.000 0.278 233 C C 1.427 176.467 174.990 0.083 0.000 1.172 233 C CA 0.810 59.872 59.018 0.072 0.000 1.779 233 C CB -0.351 27.447 27.740 0.096 0.000 1.986 233 C HN 0.979 nan 8.230 nan 0.000 0.430 234 C N -0.177 119.195 119.300 0.120 0.000 3.173 234 C HA 0.736 5.196 4.460 -0.000 0.000 0.310 234 C C -0.787 174.275 174.990 0.121 0.000 1.306 234 C CA -1.111 57.981 59.018 0.123 0.000 1.426 234 C CB 0.522 28.371 27.740 0.183 0.000 1.800 234 C HN 0.846 nan 8.230 nan 0.000 0.470 235 L N 1.773 123.037 121.223 0.069 0.000 2.365 235 L HA 0.746 5.086 4.340 -0.000 0.000 0.273 235 L C -1.073 175.815 176.870 0.031 0.000 1.000 235 L CA -0.170 54.693 54.840 0.038 0.000 0.819 235 L CB 1.630 43.680 42.059 -0.015 0.000 1.284 235 L HN 1.062 nan 8.230 nan 0.000 0.418 236 H N 4.128 123.133 119.070 -0.108 0.000 2.589 236 H HA 0.474 5.030 4.556 -0.000 0.000 0.351 236 H C -1.376 173.870 175.328 -0.137 0.000 1.074 236 H CA -0.680 55.259 56.048 -0.182 0.000 1.203 236 H CB 1.479 31.034 29.762 -0.346 0.000 1.558 236 H HN 0.537 nan 8.280 nan 0.000 0.522 237 K N 6.365 126.353 120.400 -0.688 0.000 2.896 237 K HA 0.217 4.537 4.320 -0.000 0.000 0.228 237 K C -2.724 173.603 176.600 -0.456 0.000 1.151 237 K CA -1.569 54.376 56.287 -0.569 0.000 1.035 237 K CB 0.941 33.273 32.500 -0.280 0.000 1.263 237 K HN 0.475 nan 8.250 nan 0.000 0.574 238 P HA 0.054 nan 4.420 nan 0.000 0.235 238 P C 0.042 177.260 177.300 -0.137 0.000 1.670 238 P CA 0.651 63.627 63.100 -0.205 0.000 1.017 238 P CB -0.471 31.181 31.700 -0.081 0.000 1.945 239 G N 0.808 109.529 108.800 -0.132 0.000 2.883 239 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.219 239 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.219 239 G C 0.281 175.124 174.900 -0.094 0.000 0.908 239 G CA -0.493 44.553 45.100 -0.089 0.000 0.978 239 G HN 0.669 nan 8.290 nan 0.000 0.365 240 G N 1.354 110.098 108.800 -0.095 0.000 4.829 240 G HA2 0.609 4.569 3.960 -0.000 0.000 0.320 240 G HA3 0.609 4.569 3.960 -0.000 0.000 0.320 240 G C 1.022 175.890 174.900 -0.053 0.000 1.445 240 G CA 1.178 46.226 45.100 -0.086 0.000 1.151 240 G HN 2.335 nan 8.290 nan 0.000 0.572 241 S N -0.443 115.236 115.700 -0.035 0.000 2.852 241 S HA -0.125 4.345 4.470 -0.000 0.000 0.286 241 S C 1.489 176.081 174.600 -0.013 0.000 1.324 241 S CA 2.266 60.458 58.200 -0.014 0.000 1.274 241 S CB -1.037 62.164 63.200 0.003 0.000 1.561 241 S HN 2.697 nan 8.310 nan 0.000 0.735 242 G N -0.915 107.870 108.800 -0.026 0.000 2.525 242 G HA2 0.345 4.305 3.960 -0.000 0.000 0.685 242 G HA3 0.345 4.305 3.960 -0.000 0.000 0.685 242 G C -1.072 173.813 174.900 -0.025 0.000 1.290 242 G CA -0.216 44.870 45.100 -0.024 0.000 0.915 242 G HN 1.513 nan 8.290 nan 0.000 0.548 243 L N -2.068 119.141 121.223 -0.023 0.000 2.925 243 L HA 0.893 5.233 4.340 -0.000 0.000 0.280 243 L C -0.333 176.527 176.870 -0.016 0.000 0.981 243 L CA 0.189 55.015 54.840 -0.023 0.000 1.040 243 L CB 1.450 43.484 42.059 -0.041 0.000 1.614 243 L HN 1.333 nan 8.230 nan 0.000 0.353 244 T N -0.268 114.276 114.554 -0.017 0.000 2.971 244 T HA 0.468 4.818 4.350 -0.000 0.000 0.304 244 T C 0.528 175.218 174.700 -0.017 0.000 1.038 244 T CA -0.076 62.017 62.100 -0.012 0.000 1.007 244 T CB 1.660 70.527 68.868 -0.002 0.000 1.055 244 T HN 0.832 nan 8.240 nan 0.000 0.451 245 G N 1.553 110.343 108.800 -0.016 0.000 2.446 245 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 245 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 245 G C 1.694 176.586 174.900 -0.013 0.000 1.168 245 G CA 1.083 46.172 45.100 -0.019 0.000 0.771 245 G HN 0.854 nan 8.290 nan 0.000 0.551 246 A N 0.941 123.758 122.820 -0.006 0.000 1.877 246 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 246 A C 2.229 179.817 177.584 0.006 0.000 1.186 246 A CA 2.479 54.516 52.037 0.001 0.000 0.620 246 A CB -0.479 18.524 19.000 0.005 0.000 0.822 246 A HN 0.372 nan 8.150 nan 0.000 0.443 247 K N 0.119 120.523 120.400 0.006 0.000 2.074 247 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 247 K C 1.759 178.364 176.600 0.007 0.000 1.048 247 K CA 1.757 58.053 56.287 0.015 0.000 0.926 247 K CB -0.691 31.815 32.500 0.011 0.000 0.713 247 K HN 0.443 nan 8.250 nan 0.000 0.444 248 L N 0.108 121.319 121.223 -0.019 0.000 2.141 248 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 248 L C 2.222 179.075 176.870 -0.029 0.000 1.094 248 L CA 1.024 55.834 54.840 -0.050 0.000 0.763 248 L CB -0.267 41.754 42.059 -0.063 0.000 0.908 248 L HN 0.323 nan 8.230 nan 0.000 0.437 249 Q N -0.238 119.557 119.800 -0.009 0.000 2.135 249 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 249 Q C 1.674 177.688 176.000 0.024 0.000 0.981 249 Q CA 2.040 57.845 55.803 0.002 0.000 0.856 249 Q CB -0.354 28.387 28.738 0.004 0.000 0.902 249 Q HN 0.554 nan 8.270 nan 0.000 0.425 250 D N -0.643 119.783 120.400 0.042 0.000 2.084 250 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 250 D C 1.886 178.267 176.300 0.134 0.000 0.990 250 D CA 1.526 55.571 54.000 0.075 0.000 0.826 250 D CB -0.139 40.711 40.800 0.085 0.000 0.971 250 D HN 0.270 nan 8.370 nan 0.000 0.453 251 C N 0.433 119.829 119.300 0.160 0.000 2.403 251 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 251 C C 2.635 177.707 174.990 0.137 0.000 1.248 251 C CA 0.252 59.423 59.018 0.255 0.000 1.762 251 C CB -0.922 26.671 27.740 -0.245 0.000 2.014 251 C HN 0.434 nan 8.230 nan 0.000 0.486 252 M N 2.227 121.844 119.600 0.030 0.000 2.180 252 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 252 M C 2.587 178.907 176.300 0.033 0.000 1.071 252 M CA 2.708 58.012 55.300 0.006 0.000 1.096 252 M CB -1.471 31.125 32.600 -0.007 0.000 1.276 252 M HN 0.606 nan 8.290 nan 0.000 0.426 253 S N -0.974 114.749 115.700 0.039 0.000 2.357 253 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 253 S C 2.046 176.670 174.600 0.041 0.000 1.031 253 S CA 1.008 59.225 58.200 0.028 0.000 0.982 253 S CB -0.623 62.589 63.200 0.020 0.000 0.853 253 S HN 0.420 nan 8.310 nan 0.000 0.458 254 R N 1.322 121.865 120.500 0.071 0.000 2.241 254 R HA 0.108 4.448 4.340 -0.000 0.000 0.224 254 R C 2.274 178.606 176.300 0.054 0.000 1.101 254 R CA 0.923 57.051 56.100 0.047 0.000 0.995 254 R CB -0.523 29.807 30.300 0.051 0.000 0.870 254 R HN 0.598 nan 8.270 nan 0.000 0.463 255 A N -0.261 122.663 122.820 0.172 0.000 1.898 255 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 255 A C 2.130 179.751 177.584 0.063 0.000 1.183 255 A CA 0.949 53.115 52.037 0.216 0.000 0.622 255 A CB -0.400 18.798 19.000 0.331 0.000 0.824 255 A HN 0.140 nan 8.150 nan 0.000 0.444 256 V N 0.418 120.332 119.914 -0.000 0.000 2.277 256 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 256 V C 2.755 178.863 176.094 0.023 0.000 1.067 256 V CA 2.748 65.031 62.300 -0.028 0.000 1.047 256 V CB -1.534 30.277 31.823 -0.020 0.000 0.649 256 V HN 0.639 nan 8.190 nan 0.000 0.447 257 T N 0.078 114.616 114.554 -0.026 0.000 2.635 257 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 257 T C 1.941 176.534 174.700 -0.179 0.000 1.040 257 T CA 1.605 63.658 62.100 -0.079 0.000 1.156 257 T CB -0.334 68.475 68.868 -0.097 0.000 0.863 257 T HN 0.359 nan 8.240 nan 0.000 0.430 258 R N 0.416 120.724 120.500 -0.321 0.000 2.237 258 R HA 0.027 4.367 4.340 -0.000 0.000 0.219 258 R C 1.986 178.025 176.300 -0.435 0.000 1.080 258 R CA 0.953 56.546 56.100 -0.844 0.000 0.995 258 R CB -0.898 28.634 30.300 -1.281 0.000 0.875 258 R HN 0.540 nan 8.270 nan 0.000 0.462 259 H N 1.181 120.149 119.070 -0.170 0.000 2.317 259 H HA 0.061 4.617 4.556 -0.000 0.000 0.304 259 H C 1.780 177.125 175.328 0.027 0.000 1.067 259 H CA 1.381 57.439 56.048 0.017 0.000 1.352 259 H CB 0.291 30.086 29.762 0.055 0.000 1.398 259 H HN -0.092 nan 8.280 nan 0.000 0.510 260 K N 0.740 121.204 120.400 0.108 0.000 2.032 260 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 260 K C 2.059 178.678 176.600 0.031 0.000 1.048 260 K CA 1.352 57.676 56.287 0.062 0.000 0.927 260 K CB -0.431 32.087 32.500 0.029 0.000 0.712 260 K HN 0.517 nan 8.250 nan 0.000 0.441 261 E N 1.051 121.233 120.200 -0.030 0.000 2.021 261 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 261 E C 2.036 178.671 176.600 0.058 0.000 1.015 261 E CA 2.417 58.804 56.400 -0.022 0.000 0.824 261 E CB 0.005 29.631 29.700 -0.124 0.000 0.762 261 E HN 0.127 nan 8.360 nan 0.000 0.454 262 V N -0.408 119.568 119.914 0.104 0.000 2.332 262 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 262 V C 2.209 178.472 176.094 0.282 0.000 1.055 262 V CA 2.243 64.605 62.300 0.103 0.000 1.038 262 V CB -0.880 30.975 31.823 0.054 0.000 0.651 262 V HN 0.164 nan 8.190 nan 0.000 0.450 263 K N 0.516 121.033 120.400 0.195 0.000 2.074 263 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 263 K C 2.280 178.945 176.600 0.108 0.000 1.048 263 K CA 1.898 58.271 56.287 0.144 0.000 0.926 263 K CB -0.286 32.272 32.500 0.096 0.000 0.713 263 K HN 0.448 nan 8.250 nan 0.000 0.444 264 K N 0.873 121.328 120.400 0.092 0.000 2.116 264 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 264 K C 2.157 178.809 176.600 0.088 0.000 1.052 264 K CA 0.931 57.256 56.287 0.063 0.000 0.952 264 K CB -0.406 32.118 32.500 0.041 0.000 0.729 264 K HN 0.166 nan 8.250 nan 0.000 0.446 265 L N 0.666 121.964 121.223 0.126 0.000 2.129 265 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 265 L C 2.703 179.711 176.870 0.228 0.000 1.087 265 L CA 1.257 56.182 54.840 0.142 0.000 0.757 265 L CB -0.341 41.758 42.059 0.066 0.000 0.896 265 L HN 0.199 nan 8.230 nan 0.000 0.434 266 M N -0.863 118.923 119.600 0.310 0.000 2.299 266 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 266 M C 1.692 178.003 176.300 0.019 0.000 1.095 266 M CA 1.388 56.772 55.300 0.139 0.000 1.165 266 M CB -0.028 32.545 32.600 -0.045 0.000 1.349 266 M HN 0.103 nan 8.290 nan 0.000 0.446 267 D N 0.763 121.169 120.400 0.011 0.000 2.228 267 D HA -0.184 4.456 4.640 -0.000 0.000 0.203 267 D C 1.673 177.969 176.300 -0.008 0.000 0.988 267 D CA 1.122 55.108 54.000 -0.023 0.000 0.864 267 D CB -0.108 40.683 40.800 -0.014 0.000 0.928 267 D HN 0.456 nan 8.370 nan 0.000 0.469 268 E N 0.113 120.324 120.200 0.018 0.000 2.285 268 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 268 E C 2.140 178.744 176.600 0.006 0.000 0.997 268 E CA 0.105 56.513 56.400 0.014 0.000 0.845 268 E CB 0.262 29.978 29.700 0.026 0.000 0.782 268 E HN 0.181 nan 8.360 nan 0.000 0.491 269 V N 1.302 121.219 119.914 0.005 0.000 3.461 269 V HA -0.085 4.035 4.120 -0.000 0.000 0.267 269 V C 2.098 178.173 176.094 -0.032 0.000 1.186 269 V CA 0.438 62.733 62.300 -0.010 0.000 1.154 269 V CB -0.499 31.320 31.823 -0.007 0.000 0.802 269 V HN 0.171 nan 8.190 nan 0.000 0.474 270 I N 0.467 121.015 120.570 -0.036 0.000 2.076 270 I HA -0.286 3.884 4.170 -0.000 0.000 0.237 270 I C 2.507 178.601 176.117 -0.038 0.000 1.059 270 I CA 2.038 63.311 61.300 -0.046 0.000 1.317 270 I CB -0.362 37.613 38.000 -0.042 0.000 1.037 270 I HN 0.214 nan 8.210 nan 0.000 0.398 271 K N -0.155 120.230 120.400 -0.026 0.000 2.305 271 K HA -0.074 4.246 4.320 -0.000 0.000 0.199 271 K C 2.092 178.680 176.600 -0.020 0.000 1.047 271 K CA 0.987 57.261 56.287 -0.021 0.000 0.976 271 K CB 0.244 32.736 32.500 -0.014 0.000 0.765 271 K HN 0.237 nan 8.250 nan 0.000 0.474 272 S N 0.229 115.917 115.700 -0.019 0.000 2.440 272 S HA 0.055 4.525 4.470 -0.000 0.000 0.194 272 S C 1.805 176.393 174.600 -0.021 0.000 0.952 272 S CA 0.039 58.229 58.200 -0.017 0.000 0.898 272 S CB -0.092 63.102 63.200 -0.010 0.000 0.875 272 S HN 0.227 nan 8.310 nan 0.000 0.581 273 M N 1.569 121.156 119.600 -0.020 0.000 2.476 273 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 273 M C 2.148 178.425 176.300 -0.037 0.000 1.079 273 M CA 0.844 56.130 55.300 -0.024 0.000 1.104 273 M CB -0.252 32.338 32.600 -0.017 0.000 1.409 273 M HN 0.433 nan 8.290 nan 0.000 0.467 274 K N 1.460 121.833 120.400 -0.045 0.000 1.991 274 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 274 K C -0.746 175.817 176.600 -0.061 0.000 1.045 274 K CA 1.015 57.264 56.287 -0.064 0.000 0.937 274 K CB -0.765 31.691 32.500 -0.073 0.000 0.720 274 K HN 0.154 nan 8.250 nan 0.000 0.438 275 P HA -0.045 nan 4.420 nan 0.000 0.240 275 P C -0.434 176.846 177.300 -0.033 0.000 1.190 275 P CA 0.634 63.708 63.100 -0.043 0.000 0.781 275 P CB 0.090 31.769 31.700 -0.034 0.000 0.931 276 K N 0.000 120.382 120.400 -0.030 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 276 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543