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 1f8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASVVGTPKSA EQIQQEWDTN PRWKDVTRTY SAEDVVALQG SVVEEHTLAR DATA SEQUENCE RGAEVLWEQL HDLEWVNALG ALTGNMAVQQ VRAGLKAIYL SGWQVAGDAN DATA SEQUENCE LSGHTYPDQS LYPANSVPQV VRRINNALQR ADQIAKIEGD TSVENWLAPI DATA SEQUENCE VADGEAGFGG ALNVYELQKA LIAAGVAGSH WEDQLASEKK CGHLGGKVLI DATA SEQUENCE PTQQHIRTLT SARLAADVAD VPTVVIARTD AEAATLITSD VDERDQPFIT DATA SEQUENCE GERTREGFYR TKNGIEPCIA RAKAYAPFAD LIWMETGTPD LEAARQFSEA DATA SEQUENCE VKAEYPDQML AYNCSPSFNW KKHLDDATIA KFQKELAAMG FKFQFITLAG DATA SEQUENCE FHALNYSMFD LAYGYAQNQM SAYVELQERE FAAEERGYTA TKHQREVGAG DATA SEQUENCE YFDRIATTVD PNSSTTALTG STEEGQF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 S N -0.930 114.767 115.700 -0.005 0.000 2.656 2 S HA 0.670 5.140 4.470 0.000 0.000 0.273 2 S C 0.110 174.706 174.600 -0.007 0.000 1.168 2 S CA 0.358 58.555 58.200 -0.006 0.000 0.817 2 S CB 1.297 64.494 63.200 -0.005 0.000 1.146 2 S HN 2.146 nan 8.310 nan 0.000 0.475 3 V N 0.215 120.125 119.914 -0.007 0.000 3.528 3 V HA 0.527 4.647 4.120 0.000 0.000 0.294 3 V C 0.251 176.339 176.094 -0.010 0.000 1.404 3 V CA -0.052 62.243 62.300 -0.008 0.000 1.065 3 V CB 0.223 32.041 31.823 -0.008 0.000 0.904 3 V HN 0.510 nan 8.190 nan 0.000 0.435 4 V N 2.975 122.884 119.914 -0.010 0.000 2.599 4 V HA 0.470 4.590 4.120 0.000 0.000 0.300 4 V C 1.801 177.886 176.094 -0.015 0.000 1.034 4 V CA 1.618 63.911 62.300 -0.012 0.000 1.115 4 V CB -0.024 31.792 31.823 -0.011 0.000 0.934 4 V HN 0.988 nan 8.190 nan 0.000 0.485 5 G N 3.700 112.489 108.800 -0.019 0.000 2.189 5 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 5 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 5 G C 0.345 175.235 174.900 -0.018 0.000 0.975 5 G CA 0.327 45.413 45.100 -0.023 0.000 0.644 5 G HN 0.816 nan 8.290 nan 0.000 0.537 6 T N 2.807 117.352 114.554 -0.015 0.000 2.934 6 T HA 0.400 4.750 4.350 0.000 0.000 0.306 6 T C -1.581 173.110 174.700 -0.016 0.000 1.042 6 T CA 0.126 62.218 62.100 -0.014 0.000 1.145 6 T CB 1.038 69.898 68.868 -0.013 0.000 0.982 6 T HN 0.253 nan 8.240 nan 0.000 0.544 7 P HA 0.236 nan 4.420 nan 0.000 0.271 7 P C 0.004 177.288 177.300 -0.027 0.000 1.218 7 P CA -0.496 62.593 63.100 -0.019 0.000 0.780 7 P CB 0.556 32.245 31.700 -0.018 0.000 0.901 8 K N 0.588 120.967 120.400 -0.035 0.000 2.149 8 K HA 0.288 4.608 4.320 0.000 0.000 0.245 8 K C 0.768 177.331 176.600 -0.062 0.000 1.024 8 K CA -0.370 55.888 56.287 -0.048 0.000 0.899 8 K CB 0.146 32.608 32.500 -0.062 0.000 1.038 8 K HN 0.548 nan 8.250 nan 0.000 0.496 9 S N -0.051 115.608 115.700 -0.069 0.000 2.632 9 S HA 0.262 4.732 4.470 0.000 0.000 0.267 9 S C 1.100 175.631 174.600 -0.115 0.000 1.276 9 S CA -0.314 57.841 58.200 -0.074 0.000 0.998 9 S CB 1.541 64.705 63.200 -0.061 0.000 0.953 9 S HN 0.638 nan 8.310 nan 0.000 0.547 10 A N 0.947 123.699 122.820 -0.113 0.000 1.972 10 A HA -0.053 4.267 4.320 0.000 0.000 0.219 10 A C 1.951 179.423 177.584 -0.186 0.000 1.169 10 A CA 1.692 53.633 52.037 -0.160 0.000 0.635 10 A CB -1.085 17.850 19.000 -0.107 0.000 0.810 10 A HN 0.874 nan 8.150 nan 0.000 0.446 11 E N 0.321 120.446 120.200 -0.125 0.000 2.058 11 E HA -0.209 4.141 4.350 0.000 0.000 0.194 11 E C 2.213 178.733 176.600 -0.133 0.000 0.997 11 E CA 1.735 58.071 56.400 -0.108 0.000 0.801 11 E CB -0.416 29.244 29.700 -0.068 0.000 0.746 11 E HN 0.779 nan 8.360 nan 0.000 0.450 12 Q N -0.026 119.696 119.800 -0.131 0.000 2.096 12 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 12 Q C 2.335 178.207 176.000 -0.212 0.000 0.982 12 Q CA 1.329 57.055 55.803 -0.128 0.000 0.850 12 Q CB -0.261 28.418 28.738 -0.099 0.000 0.901 12 Q HN 0.344 nan 8.270 nan 0.000 0.422 13 I N 0.426 120.793 120.570 -0.339 0.000 2.202 13 I HA -0.279 3.891 4.170 0.000 0.000 0.242 13 I C 2.573 178.172 176.117 -0.864 0.000 1.091 13 I CA 1.117 62.030 61.300 -0.644 0.000 1.368 13 I CB -0.311 37.212 38.000 -0.796 0.000 1.058 13 I HN 0.212 nan 8.210 nan 0.000 0.410 14 Q N 1.145 120.573 119.800 -0.620 0.000 2.112 14 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 14 Q C 2.137 178.060 176.000 -0.129 0.000 0.987 14 Q CA 1.953 57.547 55.803 -0.348 0.000 0.858 14 Q CB -0.301 28.335 28.738 -0.169 0.000 0.905 14 Q HN 0.456 nan 8.270 nan 0.000 0.420 15 Q N -0.405 119.322 119.800 -0.121 0.000 2.050 15 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 15 Q C 1.857 177.881 176.000 0.040 0.000 0.980 15 Q CA 1.696 57.485 55.803 -0.024 0.000 0.840 15 Q CB -0.015 28.703 28.738 -0.033 0.000 0.898 15 Q HN 0.533 nan 8.270 nan 0.000 0.424 16 E N -0.592 119.614 120.200 0.010 0.000 2.077 16 E HA -0.204 4.146 4.350 0.000 0.000 0.193 16 E C 1.704 178.532 176.600 0.380 0.000 0.989 16 E CA 0.985 57.481 56.400 0.161 0.000 0.800 16 E CB -0.161 29.627 29.700 0.147 0.000 0.746 16 E HN 0.519 nan 8.360 nan 0.000 0.452 17 W N 1.555 122.883 121.300 0.048 0.000 2.374 17 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 17 W C 1.588 178.169 176.519 0.103 0.000 1.218 17 W CA 0.669 57.995 57.345 -0.032 0.000 1.245 17 W CB -0.576 28.765 29.460 -0.199 0.000 1.126 17 W HN 0.107 nan 8.180 nan 0.000 0.545 18 D N -1.712 118.865 120.400 0.295 0.000 2.305 18 D HA -0.058 4.582 4.640 0.000 0.000 0.206 18 D C 2.076 178.475 176.300 0.166 0.000 0.974 18 D CA 1.895 56.011 54.000 0.194 0.000 0.871 18 D CB -0.264 40.612 40.800 0.128 0.000 0.947 18 D HN 0.259 nan 8.370 nan 0.000 0.516 19 T N -2.589 112.071 114.554 0.177 0.000 2.978 19 T HA 0.010 4.360 4.350 0.000 0.000 0.248 19 T C 0.835 175.615 174.700 0.133 0.000 1.018 19 T CA -0.349 61.829 62.100 0.130 0.000 1.026 19 T CB 0.155 69.080 68.868 0.094 0.000 1.032 19 T HN -0.215 nan 8.240 nan 0.000 0.485 20 N N 3.202 122.019 118.700 0.196 0.000 2.431 20 N HA 0.229 4.969 4.740 0.000 0.000 0.265 20 N C -2.005 173.516 175.510 0.019 0.000 1.184 20 N CA -1.915 51.197 53.050 0.104 0.000 0.943 20 N CB 1.557 40.122 38.487 0.130 0.000 1.080 20 N HN 0.034 nan 8.380 nan 0.000 0.477 21 P HA -0.150 nan 4.420 nan 0.000 0.218 21 P C 1.154 178.411 177.300 -0.070 0.000 1.146 21 P CA 0.950 64.048 63.100 -0.003 0.000 0.813 21 P CB 0.291 31.995 31.700 0.006 0.000 0.778 22 R N -0.612 119.684 120.500 -0.340 0.000 2.117 22 R HA -0.155 4.185 4.340 0.000 0.000 0.243 22 R C 1.269 177.054 176.300 -0.857 0.000 1.143 22 R CA 1.710 57.289 56.100 -0.867 0.000 0.968 22 R CB -1.366 28.027 30.300 -1.512 0.000 0.863 22 R HN 0.309 nan 8.270 nan 0.000 0.444 23 W N 0.257 121.498 121.300 -0.099 0.000 3.316 23 W HA 0.309 4.969 4.660 0.000 0.000 0.327 23 W C 1.571 178.066 176.519 -0.040 0.000 1.232 23 W CA -0.694 56.589 57.345 -0.103 0.000 1.805 23 W CB 0.129 29.532 29.460 -0.096 0.000 1.090 23 W HN 0.096 nan 8.180 nan 0.000 0.654 24 K N 1.224 121.715 120.400 0.152 0.000 2.107 24 K HA -0.235 4.085 4.320 0.000 0.000 0.211 24 K C 0.465 177.134 176.600 0.116 0.000 1.049 24 K CA 2.058 58.424 56.287 0.131 0.000 0.927 24 K CB -0.128 32.445 32.500 0.122 0.000 0.714 24 K HN 0.107 nan 8.250 nan 0.000 0.452 25 D N 0.370 120.845 120.400 0.125 0.000 2.501 25 D HA 0.079 4.719 4.640 0.000 0.000 0.226 25 D C -0.790 175.523 176.300 0.022 0.000 1.198 25 D CA -0.036 54.016 54.000 0.086 0.000 0.830 25 D CB 0.978 41.848 40.800 0.117 0.000 1.014 25 D HN -0.071 nan 8.370 nan 0.000 0.496 26 V N 1.555 121.489 119.914 0.033 0.000 2.333 26 V HA 0.185 4.305 4.120 0.000 0.000 0.274 26 V C 0.619 176.594 176.094 -0.197 0.000 1.028 26 V CA -0.179 62.095 62.300 -0.043 0.000 0.851 26 V CB 1.471 33.359 31.823 0.107 0.000 1.000 26 V HN -0.051 nan 8.190 nan 0.000 0.456 27 T N 6.414 120.775 114.554 -0.321 0.000 2.845 27 T HA 0.529 4.879 4.350 0.000 0.000 0.288 27 T C 0.000 174.454 174.700 -0.411 0.000 0.980 27 T CA -0.423 61.439 62.100 -0.397 0.000 1.071 27 T CB 0.627 69.157 68.868 -0.562 0.000 0.941 27 T HN 0.568 nan 8.240 nan 0.000 0.487 28 R N 1.480 121.699 120.500 -0.469 0.000 2.451 28 R HA 0.315 4.655 4.340 0.000 0.000 0.307 28 R C 0.904 176.880 176.300 -0.539 0.000 0.965 28 R CA -0.462 55.217 56.100 -0.701 0.000 0.865 28 R CB 1.148 30.743 30.300 -1.174 0.000 1.174 28 R HN 0.757 nan 8.270 nan 0.000 0.455 29 T N -0.924 113.410 114.554 -0.366 0.000 3.219 29 T HA 0.077 4.428 4.350 0.000 0.000 0.249 29 T C 0.210 174.860 174.700 -0.083 0.000 1.099 29 T CA 0.200 62.224 62.100 -0.126 0.000 0.988 29 T CB -0.397 68.506 68.868 0.059 0.000 0.999 29 T HN 0.503 nan 8.240 nan 0.000 0.550 30 Y N -0.222 120.080 120.300 0.003 0.000 2.633 30 Y HA 0.814 5.364 4.550 0.000 0.000 0.339 30 Y C -0.002 175.949 175.900 0.086 0.000 1.045 30 Y CA -2.069 56.050 58.100 0.032 0.000 1.098 30 Y CB 0.784 39.260 38.460 0.027 0.000 1.296 30 Y HN 0.080 nan 8.280 nan 0.000 0.494 31 S N -0.019 115.904 115.700 0.372 0.000 2.713 31 S HA 0.671 5.141 4.470 0.000 0.000 0.283 31 S C 0.958 175.832 174.600 0.455 0.000 1.161 31 S CA -0.326 58.078 58.200 0.339 0.000 0.999 31 S CB 1.387 64.696 63.200 0.183 0.000 1.039 31 S HN 1.225 nan 8.310 nan 0.000 0.548 32 A N 0.824 123.814 122.820 0.282 0.000 1.933 32 A HA -0.028 4.292 4.320 0.000 0.000 0.218 32 A C 1.939 179.512 177.584 -0.019 0.000 1.175 32 A CA 1.691 53.661 52.037 -0.110 0.000 0.628 32 A CB -1.219 17.515 19.000 -0.444 0.000 0.814 32 A HN 0.871 nan 8.150 nan 0.000 0.444 33 E N 0.747 120.959 120.200 0.020 0.000 2.085 33 E HA -0.165 4.185 4.350 0.000 0.000 0.194 33 E C 1.544 178.163 176.600 0.032 0.000 0.994 33 E CA 1.426 57.832 56.400 0.010 0.000 0.801 33 E CB -0.306 29.405 29.700 0.017 0.000 0.743 33 E HN 0.565 nan 8.360 nan 0.000 0.453 34 D N -0.332 120.119 120.400 0.083 0.000 2.149 34 D HA -0.116 4.524 4.640 0.000 0.000 0.198 34 D C 1.943 178.252 176.300 0.015 0.000 0.990 34 D CA 0.789 54.823 54.000 0.057 0.000 0.839 34 D CB -0.149 40.713 40.800 0.104 0.000 0.948 34 D HN 0.056 nan 8.370 nan 0.000 0.460 35 V N 0.693 120.643 119.914 0.060 0.000 2.307 35 V HA -0.198 3.922 4.120 0.000 0.000 0.245 35 V C 2.698 178.794 176.094 0.005 0.000 1.045 35 V CA 0.990 63.310 62.300 0.033 0.000 1.024 35 V CB -0.450 31.451 31.823 0.131 0.000 0.651 35 V HN 0.049 nan 8.190 nan 0.000 0.449 36 V N 0.557 120.464 119.914 -0.011 0.000 2.332 36 V HA -0.279 3.841 4.120 0.000 0.000 0.248 36 V C 2.722 178.806 176.094 -0.017 0.000 1.055 36 V CA 2.003 64.289 62.300 -0.023 0.000 1.038 36 V CB -1.264 30.535 31.823 -0.040 0.000 0.651 36 V HN 0.565 nan 8.190 nan 0.000 0.450 37 A N -0.491 122.319 122.820 -0.016 0.000 2.024 37 A HA -0.124 4.196 4.320 0.000 0.000 0.220 37 A C 2.072 179.642 177.584 -0.024 0.000 1.164 37 A CA 1.672 53.697 52.037 -0.020 0.000 0.643 37 A CB -0.457 18.531 19.000 -0.020 0.000 0.806 37 A HN 0.563 nan 8.150 nan 0.000 0.451 38 L N -1.274 119.933 121.223 -0.025 0.000 2.607 38 L HA 0.052 4.392 4.340 0.000 0.000 0.228 38 L C 1.983 178.855 176.870 0.003 0.000 1.123 38 L CA 0.145 54.968 54.840 -0.027 0.000 0.890 38 L CB -0.036 41.991 42.059 -0.053 0.000 1.103 38 L HN 0.398 nan 8.230 nan 0.000 0.468 39 Q N 0.282 120.086 119.800 0.007 0.000 2.444 39 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 39 Q C 1.340 177.347 176.000 0.013 0.000 0.948 39 Q CA 0.401 56.216 55.803 0.019 0.000 0.946 39 Q CB 0.336 29.083 28.738 0.014 0.000 1.027 39 Q HN 0.493 nan 8.270 nan 0.000 0.513 40 G N 1.315 110.118 108.800 0.004 0.000 2.575 40 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 40 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 40 G C 0.522 175.421 174.900 -0.001 0.000 1.264 40 G CA 0.329 45.430 45.100 0.002 0.000 0.935 40 G HN 0.474 nan 8.290 nan 0.000 0.568 41 S N -1.665 114.034 115.700 -0.002 0.000 2.540 41 S HA 0.552 5.022 4.470 0.000 0.000 0.218 41 S C 0.334 174.930 174.600 -0.005 0.000 0.977 41 S CA 0.888 59.085 58.200 -0.005 0.000 0.918 41 S CB 0.573 63.770 63.200 -0.005 0.000 0.806 41 S HN 1.529 nan 8.310 nan 0.000 0.496 42 V N 1.569 121.481 119.914 -0.003 0.000 2.623 42 V HA 0.519 4.639 4.120 0.000 0.000 0.304 42 V C -0.888 175.203 176.094 -0.004 0.000 1.054 42 V CA -0.764 61.533 62.300 -0.006 0.000 0.882 42 V CB 1.898 33.718 31.823 -0.006 0.000 1.002 42 V HN 0.159 nan 8.190 nan 0.000 0.424 43 V N 3.929 123.835 119.914 -0.013 0.000 2.384 43 V HA 0.372 4.492 4.120 0.000 0.000 0.287 43 V C 0.218 176.277 176.094 -0.058 0.000 1.020 43 V CA -0.588 61.704 62.300 -0.014 0.000 0.850 43 V CB 1.628 33.448 31.823 -0.005 0.000 0.987 43 V HN 0.927 nan 8.190 nan 0.000 0.436 44 E N 2.829 122.971 120.200 -0.097 0.000 2.373 44 E HA 0.209 4.559 4.350 0.000 0.000 0.267 44 E C -0.279 176.079 176.600 -0.404 0.000 1.032 44 E CA -0.287 55.980 56.400 -0.222 0.000 0.889 44 E CB 1.176 30.730 29.700 -0.243 0.000 0.984 44 E HN 0.670 nan 8.360 nan 0.000 0.425 45 E N 2.706 122.721 120.200 -0.308 0.000 2.289 45 E HA 0.020 4.370 4.350 0.000 0.000 0.278 45 E C -1.037 175.348 176.600 -0.358 0.000 1.032 45 E CA -0.237 56.015 56.400 -0.247 0.000 0.854 45 E CB 0.482 30.121 29.700 -0.101 0.000 1.046 45 E HN 0.375 nan 8.360 nan 0.000 0.409 46 H N 4.835 123.922 119.070 0.029 0.000 2.572 46 H HA 0.173 4.729 4.556 0.000 0.000 0.248 46 H C 0.371 175.719 175.328 0.033 0.000 1.397 46 H CA -0.230 55.835 56.048 0.029 0.000 1.319 46 H CB 0.622 30.402 29.762 0.030 0.000 1.452 46 H HN 0.563 nan 8.280 nan 0.000 0.535 47 T N 2.253 116.866 114.554 0.099 0.000 2.635 47 T HA -0.144 4.206 4.350 0.000 0.000 0.267 47 T C 2.371 177.121 174.700 0.083 0.000 1.040 47 T CA 1.037 63.182 62.100 0.075 0.000 1.156 47 T CB 0.091 68.990 68.868 0.050 0.000 0.863 47 T HN 0.399 nan 8.240 nan 0.000 0.430 48 L N 0.596 121.871 121.223 0.086 0.000 2.093 48 L HA -0.052 4.288 4.340 0.000 0.000 0.208 48 L C 3.070 179.985 176.870 0.076 0.000 1.085 48 L CA 1.140 56.024 54.840 0.074 0.000 0.755 48 L CB -0.740 41.357 42.059 0.064 0.000 0.904 48 L HN 0.266 nan 8.230 nan 0.000 0.435 49 A N 0.072 122.947 122.820 0.091 0.000 1.930 49 A HA -0.223 4.097 4.320 0.000 0.000 0.217 49 A C 2.447 180.083 177.584 0.087 0.000 1.175 49 A CA 1.588 53.670 52.037 0.076 0.000 0.627 49 A CB -0.484 18.553 19.000 0.062 0.000 0.815 49 A HN 0.331 nan 8.150 nan 0.000 0.443 50 R N -0.621 119.940 120.500 0.102 0.000 2.061 50 R HA -0.101 4.239 4.340 0.000 0.000 0.230 50 R C 2.484 178.830 176.300 0.076 0.000 1.140 50 R CA 1.506 57.662 56.100 0.092 0.000 0.940 50 R CB -0.343 30.011 30.300 0.091 0.000 0.839 50 R HN 0.503 nan 8.270 nan 0.000 0.429 51 R N -0.297 120.246 120.500 0.071 0.000 2.096 51 R HA -0.128 4.212 4.340 0.000 0.000 0.240 51 R C 2.215 178.556 176.300 0.068 0.000 1.139 51 R CA 1.992 58.131 56.100 0.065 0.000 0.952 51 R CB -0.748 29.589 30.300 0.061 0.000 0.854 51 R HN 0.442 nan 8.270 nan 0.000 0.436 52 G N -0.234 108.607 108.800 0.068 0.000 2.446 52 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 52 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 52 G C 1.514 176.458 174.900 0.073 0.000 1.168 52 G CA 0.862 46.002 45.100 0.066 0.000 0.771 52 G HN 0.511 nan 8.290 nan 0.000 0.551 53 A N 0.717 123.581 122.820 0.073 0.000 1.902 53 A HA -0.010 4.310 4.320 0.000 0.000 0.217 53 A C 2.186 179.830 177.584 0.100 0.000 1.181 53 A CA 1.923 54.007 52.037 0.079 0.000 0.623 53 A CB -0.354 18.685 19.000 0.066 0.000 0.818 53 A HN 0.475 nan 8.150 nan 0.000 0.443 54 E N -0.397 119.853 120.200 0.083 0.000 2.047 54 E HA -0.109 4.241 4.350 0.000 0.000 0.191 54 E C 2.041 178.726 176.600 0.142 0.000 0.987 54 E CA 1.254 57.713 56.400 0.098 0.000 0.799 54 E CB -0.287 29.453 29.700 0.066 0.000 0.752 54 E HN 0.390 nan 8.360 nan 0.000 0.449 55 V N 1.695 121.673 119.914 0.107 0.000 2.295 55 V HA -0.256 3.864 4.120 0.000 0.000 0.246 55 V C 2.373 178.535 176.094 0.112 0.000 1.049 55 V CA 1.462 63.819 62.300 0.095 0.000 1.024 55 V CB -0.471 31.393 31.823 0.069 0.000 0.648 55 V HN 0.219 nan 8.190 nan 0.000 0.447 56 L N -0.224 121.070 121.223 0.118 0.000 1.990 56 L HA -0.230 4.110 4.340 0.000 0.000 0.213 56 L C 2.207 179.179 176.870 0.169 0.000 1.072 56 L CA 2.282 57.189 54.840 0.111 0.000 0.755 56 L CB -0.874 41.234 42.059 0.082 0.000 0.889 56 L HN 0.538 nan 8.230 nan 0.000 0.432 57 W N 0.774 122.092 121.300 0.030 0.000 2.333 57 W HA -0.259 4.401 4.660 -0.000 0.000 0.316 57 W C 2.235 178.854 176.519 0.166 0.000 1.215 57 W CA 2.181 59.577 57.345 0.084 0.000 1.278 57 W CB -0.111 29.364 29.460 0.025 0.000 1.154 57 W HN 0.353 nan 8.180 nan 0.000 0.486 58 E N 0.112 120.435 120.200 0.204 0.000 2.058 58 E HA -0.305 4.045 4.350 0.000 0.000 0.194 58 E C 2.130 178.752 176.600 0.038 0.000 0.997 58 E CA 1.706 58.159 56.400 0.087 0.000 0.801 58 E CB -0.698 29.053 29.700 0.085 0.000 0.746 58 E HN 0.460 nan 8.360 nan 0.000 0.450 59 Q N 0.518 120.341 119.800 0.039 0.000 2.096 59 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 59 Q C 2.366 178.352 176.000 -0.023 0.000 0.982 59 Q CA 1.017 56.827 55.803 0.012 0.000 0.850 59 Q CB -0.176 28.579 28.738 0.028 0.000 0.901 59 Q HN 0.323 nan 8.270 nan 0.000 0.422 60 L N -0.148 121.032 121.223 -0.072 0.000 2.187 60 L HA -0.214 4.126 4.340 0.000 0.000 0.213 60 L C 2.088 178.747 176.870 -0.352 0.000 1.100 60 L CA 0.940 55.660 54.840 -0.200 0.000 0.765 60 L CB -0.327 41.533 42.059 -0.331 0.000 0.904 60 L HN 0.382 nan 8.230 nan 0.000 0.437 61 H N -1.698 117.222 119.070 -0.250 0.000 2.582 61 H HA 0.037 4.593 4.556 -0.000 0.000 0.269 61 H C 1.124 176.384 175.328 -0.114 0.000 0.962 61 H CA 0.587 56.502 56.048 -0.221 0.000 1.230 61 H CB 0.580 30.157 29.762 -0.307 0.000 1.445 61 H HN 0.321 nan 8.280 nan 0.000 0.528 62 D N 0.398 120.811 120.400 0.022 0.000 2.301 62 D HA 0.095 4.735 4.640 0.000 0.000 0.206 62 D C 0.859 177.154 176.300 -0.008 0.000 0.979 62 D CA 0.262 54.266 54.000 0.007 0.000 0.874 62 D CB 0.749 41.551 40.800 0.003 0.000 0.968 62 D HN 0.167 nan 8.370 nan 0.000 0.510 63 L N 0.680 121.893 121.223 -0.017 0.000 2.387 63 L HA 0.280 4.620 4.340 0.000 0.000 0.266 63 L C 1.714 178.594 176.870 0.016 0.000 1.059 63 L CA -0.503 54.318 54.840 -0.032 0.000 0.801 63 L CB 1.380 43.396 42.059 -0.072 0.000 1.223 63 L HN -0.197 nan 8.230 nan 0.000 0.456 64 E N 0.614 120.831 120.200 0.028 0.000 2.153 64 E HA -0.126 4.224 4.350 0.000 0.000 0.194 64 E C -0.860 175.971 176.600 0.385 0.000 0.988 64 E CA 1.248 57.762 56.400 0.189 0.000 0.811 64 E CB 0.332 30.187 29.700 0.259 0.000 0.746 64 E HN 0.540 nan 8.360 nan 0.000 0.466 65 W N -2.650 118.649 121.300 -0.001 0.000 3.079 65 W HA 0.376 5.036 4.660 0.000 0.000 0.329 65 W C -2.321 174.226 176.519 0.046 0.000 1.181 65 W CA -0.993 56.365 57.345 0.021 0.000 1.160 65 W CB 0.567 30.042 29.460 0.024 0.000 1.423 65 W HN -0.388 nan 8.180 nan 0.000 0.566 66 V N 4.333 124.387 119.914 0.233 0.000 2.370 66 V HA 0.442 4.562 4.120 0.000 0.000 0.283 66 V C -0.306 175.922 176.094 0.224 0.000 1.023 66 V CA -0.551 61.841 62.300 0.154 0.000 0.857 66 V CB 0.705 32.727 31.823 0.332 0.000 0.985 66 V HN 0.580 nan 8.190 nan 0.000 0.443 67 N N 3.738 122.469 118.700 0.051 0.000 2.531 67 N HA 0.940 5.680 4.740 0.000 0.000 0.290 67 N C -0.649 174.895 175.510 0.057 0.000 1.257 67 N CA -0.633 52.460 53.050 0.073 0.000 0.863 67 N CB 2.327 40.912 38.487 0.164 0.000 1.320 67 N HN 0.805 nan 8.380 nan 0.000 0.538 68 A N -0.918 121.919 122.820 0.030 0.000 2.566 68 A HA 0.662 4.982 4.320 0.000 0.000 0.290 68 A C -1.890 175.766 177.584 0.121 0.000 1.071 68 A CA -0.798 51.311 52.037 0.120 0.000 0.658 68 A CB 0.781 19.929 19.000 0.247 0.000 1.285 68 A HN 0.537 nan 8.150 nan 0.000 0.427 69 L N 0.642 121.969 121.223 0.173 0.000 2.370 69 L HA 0.672 5.012 4.340 0.000 0.000 0.266 69 L C 0.824 177.860 176.870 0.276 0.000 1.002 69 L CA -1.009 53.935 54.840 0.174 0.000 0.818 69 L CB 2.173 44.303 42.059 0.118 0.000 1.325 69 L HN 1.006 nan 8.230 nan 0.000 0.418 70 G N 1.116 110.112 108.800 0.327 0.000 2.406 70 G HA2 0.490 4.450 3.960 0.000 0.000 0.251 70 G HA3 0.490 4.450 3.960 0.000 0.000 0.251 70 G C -0.473 174.561 174.900 0.223 0.000 1.271 70 G CA -0.058 45.266 45.100 0.373 0.000 0.859 70 G HN 0.704 nan 8.290 nan 0.000 0.540 71 A N 2.120 125.038 122.820 0.163 0.000 2.343 71 A HA 0.596 4.916 4.320 0.000 0.000 0.316 71 A C 0.546 178.184 177.584 0.089 0.000 1.104 71 A CA -0.731 51.378 52.037 0.120 0.000 0.768 71 A CB 1.230 20.292 19.000 0.104 0.000 1.213 71 A HN 1.324 nan 8.150 nan 0.000 0.456 72 L N 0.988 122.267 121.223 0.093 0.000 2.766 72 L HA 0.425 4.765 4.340 0.000 0.000 0.242 72 L C 0.582 177.478 176.870 0.044 0.000 1.136 72 L CA 0.465 55.347 54.840 0.070 0.000 0.933 72 L CB 0.008 42.132 42.059 0.107 0.000 1.241 72 L HN 0.625 nan 8.230 nan 0.000 0.522 73 T N -4.735 109.848 114.554 0.048 0.000 2.896 73 T HA 0.597 4.947 4.350 0.000 0.000 0.297 73 T C 0.929 175.651 174.700 0.037 0.000 1.108 73 T CA -0.124 61.995 62.100 0.032 0.000 1.004 73 T CB 1.482 70.368 68.868 0.029 0.000 1.159 73 T HN 0.004 nan 8.240 nan 0.000 0.499 74 G N 1.256 110.071 108.800 0.026 0.000 2.418 74 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 74 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 74 G C 1.265 176.191 174.900 0.043 0.000 1.158 74 G CA 0.558 45.676 45.100 0.030 0.000 0.771 74 G HN 0.703 nan 8.290 nan 0.000 0.545 75 N N 0.273 118.995 118.700 0.036 0.000 2.149 75 N HA -0.047 4.693 4.740 0.000 0.000 0.188 75 N C 2.252 177.809 175.510 0.078 0.000 1.019 75 N CA 0.924 54.002 53.050 0.047 0.000 0.857 75 N CB -0.304 38.206 38.487 0.037 0.000 0.997 75 N HN 0.311 nan 8.380 nan 0.000 0.426 76 M N -0.075 119.572 119.600 0.078 0.000 2.117 76 M HA -0.105 4.375 4.480 0.000 0.000 0.262 76 M C 2.087 178.453 176.300 0.110 0.000 1.065 76 M CA 1.496 56.853 55.300 0.095 0.000 1.114 76 M CB -0.252 32.403 32.600 0.091 0.000 1.361 76 M HN 0.189 nan 8.290 nan 0.000 0.408 77 A N -0.397 122.487 122.820 0.105 0.000 1.933 77 A HA -0.095 4.225 4.320 0.000 0.000 0.218 77 A C 2.190 179.869 177.584 0.159 0.000 1.175 77 A CA 1.436 53.546 52.037 0.121 0.000 0.628 77 A CB -0.899 18.164 19.000 0.105 0.000 0.814 77 A HN 0.311 nan 8.150 nan 0.000 0.444 78 V N -0.027 119.984 119.914 0.161 0.000 2.295 78 V HA -0.253 3.867 4.120 0.000 0.000 0.246 78 V C 2.729 178.986 176.094 0.271 0.000 1.049 78 V CA 2.040 64.483 62.300 0.239 0.000 1.024 78 V CB -0.703 31.195 31.823 0.124 0.000 0.648 78 V HN 0.529 nan 8.190 nan 0.000 0.447 79 Q N -0.198 119.718 119.800 0.193 0.000 2.124 79 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 79 Q C 2.245 178.339 176.000 0.155 0.000 0.977 79 Q CA 1.633 57.552 55.803 0.193 0.000 0.850 79 Q CB -0.417 28.431 28.738 0.183 0.000 0.901 79 Q HN 0.728 nan 8.270 nan 0.000 0.429 80 Q N -0.413 119.467 119.800 0.133 0.000 2.119 80 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 80 Q C 2.177 178.215 176.000 0.064 0.000 0.972 80 Q CA 1.316 57.177 55.803 0.096 0.000 0.847 80 Q CB 0.078 28.879 28.738 0.104 0.000 0.903 80 Q HN 0.164 nan 8.270 nan 0.000 0.433 81 V N 0.640 120.603 119.914 0.081 0.000 2.488 81 V HA -0.186 3.934 4.120 0.000 0.000 0.246 81 V C 2.212 178.210 176.094 -0.161 0.000 1.046 81 V CA 1.601 63.879 62.300 -0.038 0.000 1.053 81 V CB -0.388 31.432 31.823 -0.005 0.000 0.679 81 V HN 0.209 nan 8.190 nan 0.000 0.458 82 R N 1.669 122.172 120.500 0.006 0.000 2.096 82 R HA -0.061 4.279 4.340 0.000 0.000 0.235 82 R C 1.958 178.260 176.300 0.004 0.000 1.127 82 R CA 1.848 57.961 56.100 0.023 0.000 0.968 82 R CB -0.792 29.655 30.300 0.245 0.000 0.861 82 R HN 0.422 nan 8.270 nan 0.000 0.440 83 A N -1.280 121.561 122.820 0.036 0.000 2.239 83 A HA 0.264 4.584 4.320 0.000 0.000 0.209 83 A C 1.483 179.053 177.584 -0.024 0.000 1.171 83 A CA 0.899 52.950 52.037 0.024 0.000 0.768 83 A CB -0.483 18.542 19.000 0.041 0.000 0.790 83 A HN 0.624 nan 8.150 nan 0.000 0.478 84 G N -1.816 106.944 108.800 -0.065 0.000 2.201 84 G HA2 -0.168 3.792 3.960 0.000 0.000 0.212 84 G HA3 -0.168 3.792 3.960 0.000 0.000 0.212 84 G C 0.153 175.002 174.900 -0.084 0.000 0.994 84 G CA -0.019 45.027 45.100 -0.090 0.000 0.644 84 G HN 0.372 nan 8.290 nan 0.000 0.508 85 L N 0.069 121.261 121.223 -0.052 0.000 2.473 85 L HA 0.409 4.749 4.340 0.000 0.000 0.268 85 L C 1.431 178.281 176.870 -0.034 0.000 1.215 85 L CA 0.200 55.020 54.840 -0.032 0.000 0.823 85 L CB 0.572 42.639 42.059 0.014 0.000 1.099 85 L HN 0.052 nan 8.230 nan 0.000 0.483 86 K N 1.144 121.537 120.400 -0.013 0.000 2.438 86 K HA 0.472 4.792 4.320 0.000 0.000 0.205 86 K C -0.516 176.120 176.600 0.060 0.000 1.033 86 K CA -0.135 56.151 56.287 -0.002 0.000 1.089 86 K CB 1.147 33.629 32.500 -0.029 0.000 0.857 86 K HN 0.674 nan 8.250 nan 0.000 0.522 87 A N 0.998 123.885 122.820 0.111 0.000 2.612 87 A HA 0.661 4.981 4.320 0.000 0.000 0.293 87 A C -1.460 176.247 177.584 0.204 0.000 1.075 87 A CA -0.724 51.422 52.037 0.181 0.000 0.680 87 A CB 1.228 20.417 19.000 0.315 0.000 1.279 87 A HN 0.112 nan 8.150 nan 0.000 0.411 88 I N 1.016 121.712 120.570 0.209 0.000 2.509 88 I HA 0.370 4.540 4.170 0.000 0.000 0.293 88 I C -1.238 175.046 176.117 0.279 0.000 1.020 88 I CA -0.632 60.792 61.300 0.207 0.000 1.088 88 I CB 1.947 40.026 38.000 0.133 0.000 1.267 88 I HN 0.759 nan 8.210 nan 0.000 0.430 89 Y N 7.059 127.469 120.300 0.183 0.000 2.341 89 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 89 Y C -1.207 174.776 175.900 0.138 0.000 1.014 89 Y CA -1.060 57.148 58.100 0.180 0.000 1.111 89 Y CB 1.499 40.068 38.460 0.182 0.000 1.194 89 Y HN 0.398 nan 8.280 nan 0.000 0.462 90 L N 6.858 127.678 121.223 -0.671 0.000 2.324 90 L HA 0.444 4.784 4.340 0.000 0.000 0.274 90 L C -0.578 175.877 176.870 -0.691 0.000 1.012 90 L CA -0.307 54.260 54.840 -0.454 0.000 0.859 90 L CB 0.508 42.422 42.059 -0.242 0.000 1.224 90 L HN 0.666 nan 8.230 nan 0.000 0.429 91 S N 2.812 118.276 115.700 -0.394 0.000 2.505 91 S HA 0.427 4.897 4.470 0.000 0.000 0.276 91 S C 1.400 176.076 174.600 0.126 0.000 1.274 91 S CA 0.203 58.421 58.200 0.030 0.000 1.053 91 S CB 0.948 64.377 63.200 0.382 0.000 0.919 91 S HN 0.905 nan 8.310 nan 0.000 0.490 92 G N 3.781 112.711 108.800 0.217 0.000 2.464 92 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 92 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 92 G C 1.016 176.112 174.900 0.327 0.000 1.138 92 G CA 0.103 45.356 45.100 0.254 0.000 0.793 92 G HN 0.879 nan 8.290 nan 0.000 0.539 93 W N 1.202 122.619 121.300 0.194 0.000 2.355 93 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 93 W C 2.770 179.346 176.519 0.096 0.000 1.206 93 W CA 1.593 59.029 57.345 0.151 0.000 1.284 93 W CB 0.141 29.682 29.460 0.136 0.000 1.145 93 W HN 0.232 nan 8.180 nan 0.000 0.502 94 Q N -0.464 119.699 119.800 0.604 0.000 2.167 94 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 94 Q C 2.104 178.207 176.000 0.171 0.000 0.970 94 Q CA 1.770 57.863 55.803 0.483 0.000 0.855 94 Q CB -0.516 28.452 28.738 0.382 0.000 0.911 94 Q HN 0.231 nan 8.270 nan 0.000 0.438 95 V N 0.905 120.842 119.914 0.037 0.000 2.358 95 V HA -0.276 3.844 4.120 0.000 0.000 0.246 95 V C 2.255 178.198 176.094 -0.252 0.000 1.047 95 V CA 1.847 64.039 62.300 -0.181 0.000 1.035 95 V CB -0.838 30.765 31.823 -0.366 0.000 0.658 95 V HN 0.392 nan 8.190 nan 0.000 0.452 96 A N 0.357 123.079 122.820 -0.163 0.000 1.877 96 A HA -0.110 4.210 4.320 0.000 0.000 0.216 96 A C 2.389 179.946 177.584 -0.045 0.000 1.186 96 A CA 2.006 54.073 52.037 0.049 0.000 0.620 96 A CB -1.227 17.858 19.000 0.142 0.000 0.822 96 A HN 0.537 nan 8.150 nan 0.000 0.443 97 G N -1.952 106.725 108.800 -0.205 0.000 2.448 97 G HA2 0.027 3.987 3.960 0.000 0.000 0.218 97 G HA3 0.027 3.987 3.960 0.000 0.000 0.218 97 G C 0.799 175.711 174.900 0.020 0.000 1.135 97 G CA 1.480 46.477 45.100 -0.171 0.000 0.784 97 G HN 0.496 nan 8.290 nan 0.000 0.543 98 D N -2.140 118.286 120.400 0.044 0.000 2.619 98 D HA 0.302 4.942 4.640 0.000 0.000 0.300 98 D C 0.532 176.835 176.300 0.005 0.000 1.502 98 D CA 0.385 54.416 54.000 0.051 0.000 0.865 98 D CB 0.229 41.114 40.800 0.142 0.000 1.343 98 D HN 0.164 nan 8.370 nan 0.000 0.447 99 A N 1.318 124.114 122.820 -0.040 0.000 3.368 99 A HA 0.273 4.593 4.320 0.000 0.000 0.211 99 A C -0.487 177.019 177.584 -0.129 0.000 1.004 99 A CA -0.758 51.241 52.037 -0.063 0.000 1.059 99 A CB -0.309 18.671 19.000 -0.033 0.000 1.298 99 A HN 0.198 nan 8.150 nan 0.000 0.613 100 N N -0.419 118.202 118.700 -0.132 0.000 2.381 100 N HA 0.408 5.148 4.740 0.000 0.000 0.294 100 N C -0.186 175.292 175.510 -0.054 0.000 1.216 100 N CA -0.737 52.220 53.050 -0.156 0.000 0.803 100 N CB 1.086 39.451 38.487 -0.204 0.000 1.372 100 N HN -0.061 nan 8.380 nan 0.000 0.500 101 L N 1.096 122.312 121.223 -0.012 0.000 2.549 101 L HA -0.055 4.285 4.340 0.000 0.000 0.229 101 L C 2.406 179.291 176.870 0.026 0.000 1.158 101 L CA 1.192 56.034 54.840 0.005 0.000 0.842 101 L CB -1.454 40.614 42.059 0.014 0.000 0.952 101 L HN 0.817 nan 8.230 nan 0.000 0.452 102 S N -1.852 113.895 115.700 0.077 0.000 2.496 102 S HA 0.163 4.633 4.470 0.000 0.000 0.224 102 S C 1.725 176.257 174.600 -0.113 0.000 0.996 102 S CA 0.523 58.774 58.200 0.084 0.000 0.927 102 S CB 0.030 63.412 63.200 0.304 0.000 0.774 102 S HN 0.463 nan 8.310 nan 0.000 0.524 103 G N 0.376 109.091 108.800 -0.142 0.000 2.179 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 103 G C -0.036 174.645 174.900 -0.366 0.000 0.977 103 G CA 0.423 45.374 45.100 -0.247 0.000 0.641 103 G HN 0.724 nan 8.290 nan 0.000 0.533 104 H N 0.051 118.964 119.070 -0.262 0.000 2.496 104 H HA 0.612 5.168 4.556 0.000 0.000 0.342 104 H C 0.123 175.111 175.328 -0.566 0.000 1.170 104 H CA 0.152 55.916 56.048 -0.474 0.000 1.274 104 H CB 1.226 30.526 29.762 -0.770 0.000 1.538 104 H HN 0.096 nan 8.280 nan 0.000 0.542 105 T N 2.687 117.068 114.554 -0.289 0.000 2.743 105 T HA 0.237 4.588 4.350 0.000 0.000 0.293 105 T C -1.053 173.500 174.700 -0.246 0.000 0.945 105 T CA -0.224 61.753 62.100 -0.204 0.000 1.030 105 T CB -0.184 68.644 68.868 -0.067 0.000 0.912 105 T HN 0.265 nan 8.240 nan 0.000 0.483 106 Y N 3.381 123.655 120.300 -0.043 0.000 2.536 106 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 106 Y C -2.085 173.680 175.900 -0.224 0.000 1.000 106 Y CA -2.698 55.355 58.100 -0.078 0.000 1.051 106 Y CB 1.381 39.845 38.460 0.007 0.000 1.259 106 Y HN 0.413 nan 8.280 nan 0.000 0.468 107 P HA 0.066 nan 4.420 nan 0.000 0.277 107 P C -0.679 176.487 177.300 -0.223 0.000 1.271 107 P CA -0.281 62.700 63.100 -0.198 0.000 0.795 107 P CB 1.069 32.724 31.700 -0.075 0.000 1.101 108 D N 0.164 120.398 120.400 -0.276 0.000 2.563 108 D HA 0.076 4.716 4.640 0.000 0.000 0.222 108 D C -0.027 176.221 176.300 -0.087 0.000 1.145 108 D CA 0.232 54.131 54.000 -0.168 0.000 1.001 108 D CB -0.497 40.243 40.800 -0.101 0.000 1.049 108 D HN 0.173 nan 8.370 nan 0.000 0.515 109 Q N 0.739 120.463 119.800 -0.126 0.000 2.106 109 Q HA 0.183 4.523 4.340 0.000 0.000 0.273 109 Q C -0.212 175.645 176.000 -0.237 0.000 0.853 109 Q CA -0.406 55.302 55.803 -0.159 0.000 1.118 109 Q CB 0.633 29.288 28.738 -0.138 0.000 1.240 109 Q HN 0.164 nan 8.270 nan 0.000 0.445 110 S N 0.732 116.251 115.700 -0.302 0.000 3.631 110 S HA -0.174 4.296 4.470 0.000 0.000 0.366 110 S C 0.720 175.112 174.600 -0.346 0.000 0.993 110 S CA 0.385 58.307 58.200 -0.464 0.000 1.167 110 S CB -1.161 61.668 63.200 -0.619 0.000 0.909 110 S HN 0.526 nan 8.310 nan 0.000 0.478 111 L N -0.690 120.295 121.223 -0.396 0.000 2.416 111 L HA 0.166 4.506 4.340 0.000 0.000 0.216 111 L C 1.224 177.877 176.870 -0.361 0.000 1.098 111 L CA 0.286 54.834 54.840 -0.486 0.000 0.840 111 L CB -0.099 41.395 42.059 -0.943 0.000 0.981 111 L HN 0.689 nan 8.230 nan 0.000 0.462 112 Y N -0.570 119.691 120.300 -0.064 0.000 2.299 112 Y HA 0.485 5.036 4.550 0.000 0.000 0.335 112 Y C -2.385 173.545 175.900 0.051 0.000 1.287 112 Y CA -3.963 54.212 58.100 0.124 0.000 1.424 112 Y CB -1.393 37.201 38.460 0.223 0.000 1.326 112 Y HN -0.200 nan 8.280 nan 0.000 0.567 113 P HA 0.094 nan 4.420 nan 0.000 0.264 113 P C 0.089 177.314 177.300 -0.124 0.000 1.193 113 P CA 0.604 63.728 63.100 0.041 0.000 0.763 113 P CB 1.016 32.758 31.700 0.070 0.000 0.810 114 A N 3.931 126.480 122.820 -0.452 0.000 2.131 114 A HA -0.192 4.128 4.320 0.000 0.000 0.220 114 A C 1.411 178.754 177.584 -0.401 0.000 1.158 114 A CA 1.490 52.995 52.037 -0.885 0.000 0.665 114 A CB -0.960 17.582 19.000 -0.764 0.000 0.795 114 A HN 0.679 nan 8.150 nan 0.000 0.460 115 N N -0.770 117.827 118.700 -0.172 0.000 2.268 115 N HA 0.070 4.810 4.740 0.000 0.000 0.204 115 N C 0.871 176.354 175.510 -0.045 0.000 1.124 115 N CA 0.805 53.806 53.050 -0.083 0.000 0.838 115 N CB -0.371 38.086 38.487 -0.051 0.000 0.994 115 N HN 0.193 nan 8.380 nan 0.000 0.489 116 S N 0.230 115.922 115.700 -0.014 0.000 2.355 116 S HA -0.029 4.441 4.470 0.000 0.000 0.222 116 S C 1.934 176.487 174.600 -0.079 0.000 1.031 116 S CA 0.796 58.968 58.200 -0.047 0.000 0.993 116 S CB -0.187 62.935 63.200 -0.130 0.000 0.859 116 S HN 0.179 nan 8.310 nan 0.000 0.453 117 V N 2.827 122.721 119.914 -0.034 0.000 2.343 117 V HA -0.086 4.034 4.120 0.000 0.000 0.247 117 V C -0.802 175.263 176.094 -0.048 0.000 1.051 117 V CA 1.681 63.952 62.300 -0.048 0.000 1.036 117 V CB -1.629 30.194 31.823 -0.001 0.000 0.654 117 V HN 0.309 nan 8.190 nan 0.000 0.451 118 P HA -0.171 nan 4.420 nan 0.000 0.216 118 P C 1.812 179.093 177.300 -0.032 0.000 1.153 118 P CA 1.274 64.355 63.100 -0.033 0.000 0.858 118 P CB -0.091 31.592 31.700 -0.028 0.000 0.789 119 Q N -0.743 119.036 119.800 -0.034 0.000 2.170 119 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 119 Q C 2.076 178.058 176.000 -0.031 0.000 0.976 119 Q CA 1.189 56.974 55.803 -0.030 0.000 0.858 119 Q CB -1.010 27.709 28.738 -0.032 0.000 0.907 119 Q HN 0.198 nan 8.270 nan 0.000 0.433 120 V N -0.020 119.868 119.914 -0.043 0.000 2.719 120 V HA -0.132 3.988 4.120 0.000 0.000 0.252 120 V C 2.372 178.449 176.094 -0.027 0.000 1.065 120 V CA 0.769 63.046 62.300 -0.038 0.000 1.086 120 V CB -0.275 31.516 31.823 -0.054 0.000 0.700 120 V HN 0.066 nan 8.190 nan 0.000 0.467 121 V N 0.378 120.273 119.914 -0.032 0.000 2.343 121 V HA -0.236 3.884 4.120 0.000 0.000 0.247 121 V C 2.645 178.735 176.094 -0.007 0.000 1.051 121 V CA 2.233 64.519 62.300 -0.022 0.000 1.036 121 V CB -0.714 31.091 31.823 -0.029 0.000 0.654 121 V HN 0.486 nan 8.190 nan 0.000 0.451 122 R N 0.872 121.367 120.500 -0.008 0.000 2.096 122 R HA -0.178 4.162 4.340 0.000 0.000 0.235 122 R C 2.272 178.575 176.300 0.004 0.000 1.127 122 R CA 1.829 57.931 56.100 0.002 0.000 0.968 122 R CB -0.622 29.679 30.300 0.001 0.000 0.861 122 R HN 0.428 nan 8.270 nan 0.000 0.440 123 R N 0.553 121.052 120.500 -0.002 0.000 2.073 123 R HA 0.021 4.361 4.340 0.000 0.000 0.234 123 R C 2.091 178.396 176.300 0.008 0.000 1.134 123 R CA 1.996 58.096 56.100 0.000 0.000 0.952 123 R CB -0.819 29.477 30.300 -0.006 0.000 0.850 123 R HN 0.415 nan 8.270 nan 0.000 0.433 124 I N 0.813 121.390 120.570 0.012 0.000 2.226 124 I HA -0.277 3.893 4.170 0.000 0.000 0.245 124 I C 1.721 177.858 176.117 0.033 0.000 1.100 124 I CA 1.327 62.643 61.300 0.027 0.000 1.374 124 I CB -0.421 37.597 38.000 0.031 0.000 1.057 124 I HN 0.265 nan 8.210 nan 0.000 0.413 125 N N 1.006 119.722 118.700 0.027 0.000 2.166 125 N HA -0.155 4.585 4.740 0.000 0.000 0.186 125 N C 1.545 177.066 175.510 0.018 0.000 1.019 125 N CA 1.157 54.226 53.050 0.032 0.000 0.856 125 N CB -0.480 38.025 38.487 0.031 0.000 0.993 125 N HN 0.337 nan 8.380 nan 0.000 0.426 126 N N 0.943 119.649 118.700 0.010 0.000 2.166 126 N HA -0.060 4.680 4.740 0.000 0.000 0.186 126 N C 1.575 177.072 175.510 -0.021 0.000 1.019 126 N CA 1.037 54.086 53.050 -0.002 0.000 0.856 126 N CB -0.334 38.156 38.487 0.005 0.000 0.993 126 N HN 0.233 nan 8.380 nan 0.000 0.426 127 A N 0.965 123.779 122.820 -0.011 0.000 1.897 127 A HA 0.025 4.345 4.320 0.000 0.000 0.215 127 A C 2.340 179.894 177.584 -0.051 0.000 1.181 127 A CA 0.709 52.730 52.037 -0.027 0.000 0.620 127 A CB -0.599 18.402 19.000 0.001 0.000 0.821 127 A HN 0.184 nan 8.150 nan 0.000 0.443 128 L N -0.850 120.375 121.223 0.003 0.000 2.093 128 L HA -0.222 4.118 4.340 0.000 0.000 0.208 128 L C 2.847 179.690 176.870 -0.045 0.000 1.085 128 L CA 1.334 56.201 54.840 0.045 0.000 0.755 128 L CB -0.576 41.563 42.059 0.134 0.000 0.904 128 L HN 0.486 nan 8.230 nan 0.000 0.435 129 Q N -0.449 119.319 119.800 -0.052 0.000 2.124 129 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 129 Q C 2.297 178.161 176.000 -0.226 0.000 0.977 129 Q CA 1.349 57.093 55.803 -0.099 0.000 0.850 129 Q CB -0.072 28.628 28.738 -0.063 0.000 0.901 129 Q HN 0.223 nan 8.270 nan 0.000 0.429 130 R N 0.828 121.188 120.500 -0.233 0.000 2.075 130 R HA -0.086 4.254 4.340 0.000 0.000 0.232 130 R C 1.979 178.017 176.300 -0.437 0.000 1.126 130 R CA 1.569 57.470 56.100 -0.331 0.000 0.963 130 R CB -0.678 29.506 30.300 -0.194 0.000 0.858 130 R HN 0.250 nan 8.270 nan 0.000 0.435 131 A N 0.243 122.771 122.820 -0.486 0.000 1.908 131 A HA -0.219 4.101 4.320 0.000 0.000 0.218 131 A C 1.963 178.881 177.584 -1.110 0.000 1.181 131 A CA 2.046 53.560 52.037 -0.873 0.000 0.627 131 A CB -0.915 17.373 19.000 -1.186 0.000 0.818 131 A HN 0.543 nan 8.150 nan 0.000 0.445 132 D N -0.875 119.044 120.400 -0.801 0.000 2.117 132 D HA -0.180 4.460 4.640 0.000 0.000 0.197 132 D C 2.090 178.188 176.300 -0.336 0.000 0.987 132 D CA 1.741 55.440 54.000 -0.501 0.000 0.829 132 D CB -0.199 40.540 40.800 -0.102 0.000 0.961 132 D HN 0.578 nan 8.370 nan 0.000 0.460 133 Q N -0.400 119.168 119.800 -0.386 0.000 2.124 133 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 133 Q C 2.383 178.198 176.000 -0.308 0.000 0.977 133 Q CA 1.078 56.640 55.803 -0.402 0.000 0.850 133 Q CB 0.001 28.200 28.738 -0.897 0.000 0.901 133 Q HN 0.446 nan 8.270 nan 0.000 0.429 134 I N 0.257 120.607 120.570 -0.366 0.000 2.252 134 I HA -0.233 3.937 4.170 0.000 0.000 0.245 134 I C 2.337 178.375 176.117 -0.131 0.000 1.102 134 I CA 0.804 61.981 61.300 -0.205 0.000 1.385 134 I CB -0.383 37.476 38.000 -0.235 0.000 1.064 134 I HN 0.171 nan 8.210 nan 0.000 0.414 135 A N 0.781 123.485 122.820 -0.194 0.000 1.940 135 A HA -0.268 4.052 4.320 0.000 0.000 0.219 135 A C 2.387 179.988 177.584 0.028 0.000 1.176 135 A CA 1.914 53.935 52.037 -0.025 0.000 0.631 135 A CB -0.509 18.561 19.000 0.118 0.000 0.814 135 A HN 0.356 nan 8.150 nan 0.000 0.446 136 K N 0.209 120.609 120.400 -0.001 0.000 2.025 136 K HA -0.107 4.213 4.320 0.000 0.000 0.207 136 K C 1.862 178.483 176.600 0.035 0.000 1.049 136 K CA 1.714 58.020 56.287 0.031 0.000 0.933 136 K CB -0.394 32.120 32.500 0.024 0.000 0.714 136 K HN 0.666 nan 8.250 nan 0.000 0.438 137 I N -1.927 118.666 120.570 0.038 0.000 3.001 137 I HA -0.056 4.114 4.170 0.000 0.000 0.268 137 I C 0.822 176.959 176.117 0.032 0.000 1.267 137 I CA 1.101 62.427 61.300 0.044 0.000 1.472 137 I CB -0.066 37.976 38.000 0.070 0.000 1.089 137 I HN 0.084 nan 8.210 nan 0.000 0.468 138 E N 1.581 121.798 120.200 0.028 0.000 2.474 138 E HA 0.174 4.524 4.350 0.000 0.000 0.195 138 E C 1.409 178.031 176.600 0.037 0.000 1.039 138 E CA 0.425 56.842 56.400 0.029 0.000 0.881 138 E CB 0.339 30.054 29.700 0.024 0.000 0.970 138 E HN 0.695 nan 8.360 nan 0.000 0.486 139 G N 3.173 111.998 108.800 0.042 0.000 2.179 139 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 139 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 139 G C -0.217 174.718 174.900 0.058 0.000 1.010 139 G CA 0.600 45.727 45.100 0.045 0.000 0.736 139 G HN 0.326 nan 8.290 nan 0.000 0.513 140 D N 0.511 120.958 120.400 0.077 0.000 2.339 140 D HA 0.475 5.115 4.640 0.000 0.000 0.241 140 D C 1.572 177.950 176.300 0.131 0.000 1.183 140 D CA 0.396 54.459 54.000 0.104 0.000 0.859 140 D CB 0.606 41.483 40.800 0.129 0.000 1.067 140 D HN 0.272 nan 8.370 nan 0.000 0.484 141 T N -0.090 114.519 114.554 0.092 0.000 3.176 141 T HA 0.035 4.385 4.350 0.000 0.000 0.263 141 T C 1.634 176.359 174.700 0.043 0.000 1.021 141 T CA 0.159 62.303 62.100 0.072 0.000 0.905 141 T CB -0.104 68.791 68.868 0.044 0.000 1.057 141 T HN 0.196 nan 8.240 nan 0.000 0.558 142 S N 0.710 116.448 115.700 0.064 0.000 2.440 142 S HA -0.007 4.463 4.470 0.000 0.000 0.240 142 S C 0.575 175.133 174.600 -0.070 0.000 1.014 142 S CA 0.488 58.702 58.200 0.024 0.000 0.980 142 S CB -0.361 62.883 63.200 0.073 0.000 0.775 142 S HN 0.454 nan 8.310 nan 0.000 0.499 143 V N 1.948 121.783 119.914 -0.131 0.000 2.577 143 V HA 0.353 4.474 4.120 0.000 0.000 0.303 143 V C 0.282 176.200 176.094 -0.294 0.000 1.042 143 V CA -0.752 61.315 62.300 -0.389 0.000 0.872 143 V CB 2.103 33.279 31.823 -1.079 0.000 0.998 143 V HN 0.316 nan 8.190 nan 0.000 0.423 144 E N 2.680 122.740 120.200 -0.233 0.000 2.072 144 E HA -0.077 4.273 4.350 0.000 0.000 0.190 144 E C 0.843 177.373 176.600 -0.116 0.000 0.982 144 E CA 0.948 57.270 56.400 -0.130 0.000 0.803 144 E CB 0.050 29.692 29.700 -0.097 0.000 0.755 144 E HN 0.658 nan 8.360 nan 0.000 0.453 145 N N -0.665 117.925 118.700 -0.183 0.000 2.581 145 N HA 0.062 4.802 4.740 0.000 0.000 0.279 145 N C -0.823 174.611 175.510 -0.125 0.000 1.124 145 N CA -0.426 52.571 53.050 -0.088 0.000 0.833 145 N CB 0.284 38.751 38.487 -0.035 0.000 1.338 145 N HN 0.039 nan 8.380 nan 0.000 0.533 146 W N 2.495 123.799 121.300 0.007 0.000 2.402 146 W HA 0.106 4.766 4.660 0.000 0.000 0.286 146 W C 1.031 177.556 176.519 0.011 0.000 1.221 146 W CA 0.223 57.571 57.345 0.005 0.000 1.257 146 W CB 0.317 29.772 29.460 -0.008 0.000 1.120 146 W HN 0.428 nan 8.180 nan 0.000 0.551 147 L N 1.667 123.022 121.223 0.220 0.000 2.480 147 L HA 0.282 4.622 4.340 0.000 0.000 0.243 147 L C 0.830 177.760 176.870 0.099 0.000 1.315 147 L CA -0.893 54.035 54.840 0.146 0.000 1.231 147 L CB -1.126 41.001 42.059 0.114 0.000 1.444 147 L HN -0.173 nan 8.230 nan 0.000 0.409 148 A N 3.277 126.155 122.820 0.096 0.000 2.483 148 A HA 0.380 4.700 4.320 0.000 0.000 0.238 148 A C -2.036 175.594 177.584 0.077 0.000 1.070 148 A CA -0.947 51.132 52.037 0.070 0.000 0.770 148 A CB -0.316 18.725 19.000 0.068 0.000 1.008 148 A HN 0.272 nan 8.150 nan 0.000 0.497 149 P HA 0.225 nan 4.420 nan 0.000 0.268 149 P C -0.824 176.516 177.300 0.067 0.000 1.205 149 P CA 0.407 63.544 63.100 0.062 0.000 0.771 149 P CB 0.500 32.232 31.700 0.054 0.000 0.858 150 I N 2.450 123.048 120.570 0.046 0.000 2.354 150 I HA 0.260 4.430 4.170 0.000 0.000 0.292 150 I C 0.059 176.178 176.117 0.003 0.000 0.989 150 I CA -1.072 60.252 61.300 0.040 0.000 1.188 150 I CB 1.935 39.948 38.000 0.021 0.000 1.342 150 I HN -0.000 nan 8.210 nan 0.000 0.457 151 V N 5.944 125.867 119.914 0.014 0.000 2.370 151 V HA 0.695 4.815 4.120 0.000 0.000 0.283 151 V C 0.246 176.298 176.094 -0.069 0.000 1.023 151 V CA -0.327 61.955 62.300 -0.030 0.000 0.857 151 V CB 1.369 33.125 31.823 -0.112 0.000 0.985 151 V HN 0.851 nan 8.190 nan 0.000 0.443 152 A N 3.406 126.142 122.820 -0.140 0.000 2.380 152 A HA 0.684 5.004 4.320 0.000 0.000 0.315 152 A C -0.685 176.608 177.584 -0.486 0.000 1.101 152 A CA -0.621 51.245 52.037 -0.284 0.000 0.771 152 A CB 1.347 20.229 19.000 -0.196 0.000 1.287 152 A HN 0.692 nan 8.150 nan 0.000 0.436 153 D N 1.426 121.475 120.400 -0.585 0.000 2.336 153 D HA 0.380 5.020 4.640 0.000 0.000 0.249 153 D C 1.052 177.010 176.300 -0.571 0.000 1.213 153 D CA 0.703 54.200 54.000 -0.839 0.000 0.870 153 D CB 1.129 41.756 40.800 -0.289 0.000 1.076 153 D HN 0.543 nan 8.370 nan 0.000 0.483 154 G N 3.229 111.496 108.800 -0.888 0.000 3.189 154 G HA2 0.051 4.011 3.960 0.000 0.000 0.225 154 G HA3 0.051 4.011 3.960 0.000 0.000 0.225 154 G C 0.724 175.351 174.900 -0.456 0.000 1.159 154 G CA 0.018 44.556 45.100 -0.938 0.000 0.763 154 G HN 0.668 nan 8.290 nan 0.000 0.549 155 E N -0.839 119.185 120.200 -0.293 0.000 3.374 155 E HA -0.367 3.983 4.350 0.000 0.000 0.375 155 E C 1.371 177.896 176.600 -0.124 0.000 1.535 155 E CA 1.188 57.484 56.400 -0.174 0.000 1.664 155 E CB -1.157 28.364 29.700 -0.299 0.000 1.707 155 E HN 0.462 nan 8.360 nan 0.000 0.469 156 A N 0.517 123.209 122.820 -0.214 0.000 2.545 156 A HA 0.516 4.836 4.320 0.000 0.000 0.277 156 A C 1.208 178.804 177.584 0.021 0.000 1.301 156 A CA 1.227 53.220 52.037 -0.073 0.000 0.935 156 A CB 0.254 19.160 19.000 -0.156 0.000 1.093 156 A HN 1.121 nan 8.150 nan 0.000 0.519 157 G N -1.465 107.406 108.800 0.118 0.000 2.184 157 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 157 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 157 G C 0.463 175.552 174.900 0.315 0.000 0.975 157 G CA 0.072 45.390 45.100 0.362 0.000 0.642 157 G HN 1.050 nan 8.290 nan 0.000 0.536 158 F N -1.466 118.511 119.950 0.044 0.000 3.093 158 F HA 0.003 4.530 4.527 0.000 0.000 0.287 158 F C 1.705 177.510 175.800 0.008 0.000 0.882 158 F CA 2.190 60.185 58.000 -0.009 0.000 1.063 158 F CB -1.366 37.623 39.000 -0.018 0.000 1.097 158 F HN 1.749 nan 8.300 nan 0.000 0.604 159 G N -1.356 107.502 108.800 0.097 0.000 2.384 159 G HA2 0.459 4.419 3.960 0.000 0.000 0.113 159 G HA3 0.459 4.419 3.960 0.000 0.000 0.113 159 G C 0.177 175.112 174.900 0.057 0.000 1.224 159 G CA -0.049 45.097 45.100 0.076 0.000 1.126 159 G HN 0.786 nan 8.290 nan 0.000 0.461 160 G N -0.934 107.898 108.800 0.053 0.000 2.606 160 G HA2 0.667 4.627 3.960 0.000 0.000 0.262 160 G HA3 0.667 4.627 3.960 0.000 0.000 0.262 160 G C 1.469 176.386 174.900 0.028 0.000 1.394 160 G CA 1.080 46.199 45.100 0.031 0.000 1.044 160 G HN 1.727 nan 8.290 nan 0.000 0.553 161 A N -1.035 121.785 122.820 -0.001 0.000 1.978 161 A HA -0.005 4.315 4.320 0.000 0.000 0.220 161 A C 2.329 179.922 177.584 0.015 0.000 1.170 161 A CA 1.288 53.313 52.037 -0.021 0.000 0.636 161 A CB -0.468 18.504 19.000 -0.047 0.000 0.810 161 A HN 0.430 nan 8.150 nan 0.000 0.448 162 L N -0.570 120.665 121.223 0.021 0.000 2.179 162 L HA -0.113 4.227 4.340 0.000 0.000 0.208 162 L C 2.117 179.053 176.870 0.109 0.000 1.096 162 L CA 0.833 55.699 54.840 0.043 0.000 0.779 162 L CB -0.599 41.458 42.059 -0.003 0.000 0.922 162 L HN 0.432 nan 8.230 nan 0.000 0.443 163 N N -0.136 118.624 118.700 0.100 0.000 2.270 163 N HA -0.106 4.634 4.740 0.000 0.000 0.181 163 N C 1.914 177.530 175.510 0.178 0.000 1.016 163 N CA 1.007 54.141 53.050 0.140 0.000 0.870 163 N CB 0.074 38.656 38.487 0.159 0.000 0.979 163 N HN 0.129 nan 8.380 nan 0.000 0.431 164 V N 1.049 121.043 119.914 0.133 0.000 2.295 164 V HA -0.245 3.875 4.120 0.000 0.000 0.246 164 V C 2.088 178.169 176.094 -0.021 0.000 1.049 164 V CA 1.428 63.762 62.300 0.057 0.000 1.024 164 V CB -0.685 31.051 31.823 -0.146 0.000 0.648 164 V HN 0.257 nan 8.190 nan 0.000 0.447 165 Y N 1.099 121.339 120.300 -0.100 0.000 2.128 165 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 165 Y C 2.637 178.522 175.900 -0.025 0.000 1.154 165 Y CA 2.028 60.069 58.100 -0.098 0.000 1.149 165 Y CB -0.039 38.365 38.460 -0.093 0.000 0.976 165 Y HN 0.232 nan 8.280 nan 0.000 0.505 166 E N -0.150 120.157 120.200 0.179 0.000 2.150 166 E HA -0.161 4.189 4.350 0.000 0.000 0.193 166 E C 2.132 178.758 176.600 0.044 0.000 0.985 166 E CA 0.907 57.371 56.400 0.106 0.000 0.814 166 E CB -0.492 29.285 29.700 0.128 0.000 0.752 166 E HN 0.459 nan 8.360 nan 0.000 0.466 167 L N 1.263 122.555 121.223 0.115 0.000 2.044 167 L HA -0.165 4.175 4.340 0.000 0.000 0.205 167 L C 2.429 179.403 176.870 0.172 0.000 1.075 167 L CA 1.848 56.791 54.840 0.172 0.000 0.747 167 L CB -0.794 41.478 42.059 0.354 0.000 0.903 167 L HN -0.011 nan 8.230 nan 0.000 0.435 168 Q N 0.238 120.146 119.800 0.180 0.000 2.061 168 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 168 Q C 2.371 178.328 176.000 -0.072 0.000 0.984 168 Q CA 2.451 58.324 55.803 0.116 0.000 0.846 168 Q CB -0.374 28.320 28.738 -0.074 0.000 0.902 168 Q HN 0.557 nan 8.270 nan 0.000 0.421 169 K N -0.818 119.451 120.400 -0.217 0.000 2.063 169 K HA -0.155 4.165 4.320 0.000 0.000 0.208 169 K C 1.857 178.373 176.600 -0.140 0.000 1.048 169 K CA 1.403 57.553 56.287 -0.229 0.000 0.928 169 K CB -0.363 31.978 32.500 -0.265 0.000 0.713 169 K HN 0.278 nan 8.250 nan 0.000 0.442 170 A N 1.124 123.900 122.820 -0.073 0.000 1.968 170 A HA -0.046 4.274 4.320 0.000 0.000 0.217 170 A C 2.089 179.639 177.584 -0.056 0.000 1.169 170 A CA 0.977 52.983 52.037 -0.052 0.000 0.638 170 A CB -0.435 18.552 19.000 -0.022 0.000 0.812 170 A HN 0.319 nan 8.150 nan 0.000 0.446 171 L N -0.660 120.543 121.223 -0.033 0.000 2.046 171 L HA -0.164 4.176 4.340 0.000 0.000 0.208 171 L C 2.439 179.272 176.870 -0.061 0.000 1.077 171 L CA 1.193 56.017 54.840 -0.028 0.000 0.747 171 L CB -0.471 41.595 42.059 0.011 0.000 0.896 171 L HN 0.363 nan 8.230 nan 0.000 0.432 172 I N -0.169 120.337 120.570 -0.107 0.000 2.179 172 I HA -0.286 3.884 4.170 0.000 0.000 0.242 172 I C 2.787 178.717 176.117 -0.311 0.000 1.088 172 I CA 1.181 62.367 61.300 -0.189 0.000 1.357 172 I CB -0.425 37.431 38.000 -0.241 0.000 1.051 172 I HN 0.196 nan 8.210 nan 0.000 0.409 173 A N 0.608 123.217 122.820 -0.352 0.000 1.940 173 A HA -0.187 4.133 4.320 0.000 0.000 0.219 173 A C 2.410 179.964 177.584 -0.049 0.000 1.176 173 A CA 1.940 53.828 52.037 -0.250 0.000 0.631 173 A CB -0.742 18.202 19.000 -0.093 0.000 0.814 173 A HN 0.459 nan 8.150 nan 0.000 0.446 174 A N -2.084 120.706 122.820 -0.050 0.000 2.167 174 A HA 0.403 4.723 4.320 0.000 0.000 0.214 174 A C 1.703 179.289 177.584 0.002 0.000 1.151 174 A CA 1.304 53.334 52.037 -0.012 0.000 0.735 174 A CB -0.706 18.282 19.000 -0.019 0.000 0.802 174 A HN 1.948 nan 8.150 nan 0.000 0.467 175 G N -1.404 107.392 108.800 -0.006 0.000 2.145 175 G HA2 -0.085 3.875 3.960 0.000 0.000 0.176 175 G HA3 -0.085 3.875 3.960 0.000 0.000 0.176 175 G C 0.120 175.030 174.900 0.016 0.000 1.013 175 G CA 0.033 45.145 45.100 0.020 0.000 0.689 175 G HN 0.922 nan 8.290 nan 0.000 0.506 176 V N 0.228 120.142 119.914 -0.001 0.000 2.924 176 V HA 0.613 4.733 4.120 0.000 0.000 0.305 176 V C 1.476 177.584 176.094 0.022 0.000 1.073 176 V CA 1.185 63.487 62.300 0.003 0.000 1.098 176 V CB 1.510 33.328 31.823 -0.009 0.000 1.000 176 V HN 1.156 nan 8.190 nan 0.000 0.484 177 A N 3.994 126.828 122.820 0.023 0.000 2.035 177 A HA 0.651 4.971 4.320 0.000 0.000 0.208 177 A C 0.857 178.465 177.584 0.039 0.000 1.206 177 A CA 0.755 52.814 52.037 0.037 0.000 0.773 177 A CB 0.010 19.031 19.000 0.035 0.000 0.878 177 A HN 1.243 nan 8.150 nan 0.000 0.469 178 G N -0.778 108.033 108.800 0.017 0.000 2.718 178 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 178 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 178 G C -0.897 174.024 174.900 0.035 0.000 1.421 178 G CA 0.304 45.425 45.100 0.035 0.000 0.902 178 G HN 0.873 nan 8.290 nan 0.000 0.501 179 S N -0.112 115.656 115.700 0.113 0.000 2.541 179 S HA 0.750 5.220 4.470 0.000 0.000 0.280 179 S C -0.759 173.864 174.600 0.038 0.000 1.112 179 S CA -0.955 57.251 58.200 0.010 0.000 0.925 179 S CB 1.665 64.940 63.200 0.125 0.000 1.067 179 S HN 1.153 nan 8.310 nan 0.000 0.479 180 H N -0.247 118.661 119.070 -0.270 0.000 2.529 180 H HA 0.686 5.242 4.556 0.000 0.000 0.348 180 H C -2.066 172.896 175.328 -0.610 0.000 1.152 180 H CA -0.975 54.995 56.048 -0.130 0.000 1.202 180 H CB 1.135 31.067 29.762 0.283 0.000 1.562 180 H HN 0.695 nan 8.280 nan 0.000 0.515 181 W N 2.229 123.730 121.300 0.334 0.000 2.957 181 W HA 0.268 4.928 4.660 0.000 0.000 0.336 181 W C -0.558 176.121 176.519 0.267 0.000 1.087 181 W CA -0.737 56.749 57.345 0.234 0.000 1.235 181 W CB 1.811 31.346 29.460 0.125 0.000 1.399 181 W HN 0.675 nan 8.180 nan 0.000 0.480 182 E N 0.888 121.237 120.200 0.248 0.000 2.221 182 E HA 0.288 4.638 4.350 0.000 0.000 0.268 182 E C -0.266 176.051 176.600 -0.472 0.000 0.933 182 E CA -0.746 55.564 56.400 -0.150 0.000 0.809 182 E CB 1.855 31.420 29.700 -0.225 0.000 1.190 182 E HN 0.435 nan 8.360 nan 0.000 0.406 183 D N 1.868 121.765 120.400 -0.838 0.000 3.008 183 D HA 0.029 4.669 4.640 0.000 0.000 0.242 183 D C -0.317 175.804 176.300 -0.297 0.000 1.222 183 D CA -0.011 53.566 54.000 -0.705 0.000 0.883 183 D CB -0.070 40.412 40.800 -0.531 0.000 1.110 183 D HN 0.316 nan 8.370 nan 0.000 0.455 184 Q N -0.354 119.306 119.800 -0.234 0.000 2.297 184 Q HA 0.417 4.757 4.340 0.000 0.000 0.269 184 Q C -0.686 175.228 176.000 -0.144 0.000 1.051 184 Q CA -1.465 54.227 55.803 -0.185 0.000 0.869 184 Q CB 2.240 30.863 28.738 -0.192 0.000 1.346 184 Q HN 0.218 nan 8.270 nan 0.000 0.457 185 L N 1.339 122.469 121.223 -0.155 0.000 2.418 185 L HA 0.184 4.524 4.340 0.000 0.000 0.274 185 L C 0.743 177.536 176.870 -0.127 0.000 1.135 185 L CA 0.658 55.423 54.840 -0.124 0.000 0.870 185 L CB 0.510 42.472 42.059 -0.162 0.000 1.154 185 L HN 0.865 nan 8.230 nan 0.000 0.462 186 A N 3.281 126.035 122.820 -0.109 0.000 1.917 186 A HA -0.208 4.112 4.320 0.000 0.000 0.219 186 A C 2.125 179.616 177.584 -0.155 0.000 1.182 186 A CA 2.057 53.996 52.037 -0.163 0.000 0.633 186 A CB -0.957 17.960 19.000 -0.139 0.000 0.819 186 A HN 1.005 nan 8.150 nan 0.000 0.448 187 S N -1.152 114.496 115.700 -0.086 0.000 2.507 187 S HA -0.037 4.433 4.470 0.000 0.000 0.235 187 S C 0.844 175.406 174.600 -0.064 0.000 0.988 187 S CA 1.247 59.411 58.200 -0.059 0.000 0.944 187 S CB -0.011 63.187 63.200 -0.004 0.000 0.762 187 S HN 0.501 nan 8.310 nan 0.000 0.526 188 E N 0.611 120.756 120.200 -0.091 0.000 2.758 188 E HA 0.245 4.595 4.350 0.000 0.000 0.215 188 E C -0.198 176.322 176.600 -0.133 0.000 0.985 188 E CA -0.220 56.123 56.400 -0.095 0.000 1.102 188 E CB 0.291 29.927 29.700 -0.107 0.000 1.042 188 E HN 0.402 nan 8.360 nan 0.000 0.480 189 K N 2.198 122.501 120.400 -0.162 0.000 2.527 189 K HA -0.050 4.270 4.320 0.000 0.000 0.278 189 K C -0.119 176.396 176.600 -0.142 0.000 0.981 189 K CA 0.673 56.853 56.287 -0.178 0.000 1.009 189 K CB 0.460 32.814 32.500 -0.244 0.000 0.895 189 K HN -0.220 nan 8.250 nan 0.000 0.493 190 K N 2.314 122.640 120.400 -0.123 0.000 2.477 190 K HA 0.159 4.479 4.320 0.000 0.000 0.255 190 K C -0.578 175.991 176.600 -0.052 0.000 0.952 190 K CA -0.661 55.578 56.287 -0.079 0.000 0.826 190 K CB 1.475 33.930 32.500 -0.075 0.000 1.331 190 K HN 0.840 nan 8.250 nan 0.000 0.437 191 C N 1.026 120.340 119.300 0.023 0.000 2.665 191 C HA 0.159 4.619 4.460 0.000 0.000 0.416 191 C C 2.136 177.087 174.990 -0.066 0.000 1.305 191 C CA 0.727 59.801 59.018 0.093 0.000 1.903 191 C CB -0.708 27.191 27.740 0.265 0.000 2.704 191 C HN 0.951 nan 8.230 nan 0.000 0.629 192 G N 1.796 110.474 108.800 -0.204 0.000 2.479 192 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 192 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 192 G C 0.951 175.528 174.900 -0.538 0.000 1.115 192 G CA 1.040 45.879 45.100 -0.435 0.000 0.757 192 G HN 0.992 nan 8.290 nan 0.000 0.560 193 H N -1.092 117.962 119.070 -0.025 0.000 2.520 193 H HA 0.461 5.017 4.556 0.000 0.000 0.284 193 H C 0.445 175.776 175.328 0.006 0.000 1.037 193 H CA -0.563 55.469 56.048 -0.026 0.000 1.168 193 H CB 0.440 30.149 29.762 -0.088 0.000 1.497 193 H HN 0.159 nan 8.280 nan 0.000 0.547 194 L N -0.012 121.242 121.223 0.052 0.000 2.332 194 L HA 0.488 4.828 4.340 0.000 0.000 0.269 194 L C 1.077 177.953 176.870 0.010 0.000 1.016 194 L CA -0.992 53.879 54.840 0.051 0.000 0.809 194 L CB 1.567 43.658 42.059 0.053 0.000 1.280 194 L HN 0.257 nan 8.230 nan 0.000 0.447 195 G N -1.115 107.692 108.800 0.013 0.000 2.543 195 G HA2 0.452 4.412 3.960 0.000 0.000 0.290 195 G HA3 0.452 4.412 3.960 0.000 0.000 0.290 195 G C 0.550 175.439 174.900 -0.018 0.000 1.310 195 G CA 0.026 45.124 45.100 -0.003 0.000 1.025 195 G HN 0.992 nan 8.290 nan 0.000 0.502 196 G N -1.342 107.445 108.800 -0.023 0.000 2.160 196 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 196 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 196 G C 0.310 175.169 174.900 -0.069 0.000 1.022 196 G CA 0.527 45.609 45.100 -0.030 0.000 0.741 196 G HN 0.667 nan 8.290 nan 0.000 0.508 197 K N -0.319 120.029 120.400 -0.087 0.000 2.218 197 K HA 0.559 4.879 4.320 0.000 0.000 0.276 197 K C -0.088 176.408 176.600 -0.174 0.000 1.022 197 K CA -0.507 55.702 56.287 -0.130 0.000 0.946 197 K CB 2.244 34.666 32.500 -0.130 0.000 1.000 197 K HN 0.063 nan 8.250 nan 0.000 0.468 198 V N 4.826 124.599 119.914 -0.235 0.000 2.443 198 V HA 0.254 4.374 4.120 0.000 0.000 0.293 198 V C -0.039 175.905 176.094 -0.250 0.000 1.021 198 V CA -0.855 61.249 62.300 -0.327 0.000 0.848 198 V CB 1.099 32.553 31.823 -0.616 0.000 0.998 198 V HN 0.622 nan 8.190 nan 0.000 0.424 199 L N 5.169 126.279 121.223 -0.188 0.000 2.466 199 L HA 0.570 4.910 4.340 0.000 0.000 0.257 199 L C -0.043 176.757 176.870 -0.115 0.000 1.189 199 L CA -0.318 54.436 54.840 -0.142 0.000 0.813 199 L CB 0.895 42.893 42.059 -0.102 0.000 1.118 199 L HN 0.593 nan 8.230 nan 0.000 0.471 200 I N -1.669 118.855 120.570 -0.077 0.000 2.863 200 I HA 0.582 4.752 4.170 0.000 0.000 0.311 200 I C -2.553 173.569 176.117 0.008 0.000 1.026 200 I CA -2.886 58.395 61.300 -0.032 0.000 1.077 200 I CB 0.565 38.554 38.000 -0.018 0.000 1.262 200 I HN 0.242 nan 8.210 nan 0.000 0.461 201 P HA 0.049 nan 4.420 nan 0.000 0.265 201 P C 0.565 177.923 177.300 0.096 0.000 1.187 201 P CA 0.140 63.263 63.100 0.038 0.000 0.766 201 P CB 0.385 32.097 31.700 0.020 0.000 0.820 202 T N 1.210 115.836 114.554 0.120 0.000 2.685 202 T HA -0.257 4.093 4.350 0.000 0.000 0.268 202 T C 1.684 176.515 174.700 0.218 0.000 1.034 202 T CA 1.834 64.063 62.100 0.216 0.000 1.149 202 T CB -0.438 68.504 68.868 0.124 0.000 0.860 202 T HN 0.495 nan 8.240 nan 0.000 0.449 203 Q N 0.929 120.792 119.800 0.105 0.000 2.124 203 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 203 Q C 2.230 178.234 176.000 0.008 0.000 0.977 203 Q CA 1.716 57.545 55.803 0.043 0.000 0.850 203 Q CB -0.382 28.368 28.738 0.020 0.000 0.901 203 Q HN 0.638 nan 8.270 nan 0.000 0.429 204 Q N -1.125 118.696 119.800 0.034 0.000 2.096 204 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 204 Q C 1.992 177.999 176.000 0.011 0.000 0.982 204 Q CA 1.616 57.427 55.803 0.013 0.000 0.850 204 Q CB -0.271 28.486 28.738 0.030 0.000 0.901 204 Q HN 0.672 nan 8.270 nan 0.000 0.422 205 H N -0.354 118.681 119.070 -0.060 0.000 2.423 205 H HA -0.074 4.482 4.556 0.000 0.000 0.297 205 H C 1.983 177.154 175.328 -0.261 0.000 1.075 205 H CA 1.223 57.168 56.048 -0.171 0.000 1.342 205 H CB 0.168 29.761 29.762 -0.280 0.000 1.395 205 H HN 0.322 nan 8.280 nan 0.000 0.530 206 I N 0.366 120.802 120.570 -0.222 0.000 2.286 206 I HA -0.259 3.911 4.170 0.000 0.000 0.248 206 I C 2.617 178.447 176.117 -0.477 0.000 1.115 206 I CA 0.924 61.938 61.300 -0.476 0.000 1.392 206 I CB -0.167 37.559 38.000 -0.456 0.000 1.065 206 I HN 0.208 nan 8.210 nan 0.000 0.418 207 R N -0.086 120.243 120.500 -0.285 0.000 2.096 207 R HA -0.121 4.219 4.340 0.000 0.000 0.235 207 R C 2.292 178.446 176.300 -0.244 0.000 1.127 207 R CA 1.777 57.747 56.100 -0.216 0.000 0.968 207 R CB -0.497 29.730 30.300 -0.122 0.000 0.861 207 R HN 0.345 nan 8.270 nan 0.000 0.440 208 T N 1.603 115.983 114.554 -0.290 0.000 2.701 208 T HA -0.051 4.299 4.350 0.000 0.000 0.263 208 T C 1.893 176.293 174.700 -0.500 0.000 1.040 208 T CA 0.956 62.850 62.100 -0.344 0.000 1.147 208 T CB -0.123 68.582 68.868 -0.271 0.000 0.865 208 T HN 0.124 nan 8.240 nan 0.000 0.426 209 L N 0.712 121.594 121.223 -0.568 0.000 2.127 209 L HA -0.130 4.210 4.340 0.000 0.000 0.211 209 L C 2.861 179.560 176.870 -0.285 0.000 1.089 209 L CA 1.135 55.702 54.840 -0.455 0.000 0.757 209 L CB -1.028 40.800 42.059 -0.385 0.000 0.899 209 L HN 0.295 nan 8.230 nan 0.000 0.434 210 T N -1.442 112.954 114.554 -0.263 0.000 2.777 210 T HA -0.185 4.165 4.350 0.000 0.000 0.266 210 T C 2.182 176.861 174.700 -0.034 0.000 1.040 210 T CA 1.696 63.750 62.100 -0.076 0.000 1.141 210 T CB -0.064 68.739 68.868 -0.108 0.000 0.868 210 T HN 0.263 nan 8.240 nan 0.000 0.444 211 S N 0.681 116.293 115.700 -0.145 0.000 2.382 211 S HA -0.040 4.430 4.470 0.000 0.000 0.228 211 S C 2.322 176.804 174.600 -0.196 0.000 1.027 211 S CA 1.261 59.393 58.200 -0.113 0.000 0.991 211 S CB -0.420 62.699 63.200 -0.134 0.000 0.823 211 S HN 0.509 nan 8.310 nan 0.000 0.469 212 A N 1.296 123.870 122.820 -0.411 0.000 1.898 212 A HA 0.019 4.339 4.320 0.000 0.000 0.216 212 A C 2.109 179.562 177.584 -0.218 0.000 1.181 212 A CA 1.698 53.427 52.037 -0.513 0.000 0.620 212 A CB -0.629 17.802 19.000 -0.949 0.000 0.819 212 A HN 0.519 nan 8.150 nan 0.000 0.442 213 R N -0.548 119.885 120.500 -0.110 0.000 2.092 213 R HA -0.037 4.303 4.340 0.000 0.000 0.231 213 R C 1.864 178.183 176.300 0.032 0.000 1.119 213 R CA 1.413 57.515 56.100 0.003 0.000 0.970 213 R CB -0.709 29.620 30.300 0.049 0.000 0.864 213 R HN 0.419 nan 8.270 nan 0.000 0.440 214 L N 0.158 121.386 121.223 0.009 0.000 2.017 214 L HA 0.022 4.362 4.340 0.000 0.000 0.208 214 L C 2.099 178.951 176.870 -0.031 0.000 1.073 214 L CA 2.236 56.998 54.840 -0.131 0.000 0.745 214 L CB -0.929 40.961 42.059 -0.281 0.000 0.894 214 L HN 0.250 nan 8.230 nan 0.000 0.432 215 A N -0.485 122.249 122.820 -0.143 0.000 1.902 215 A HA -0.118 4.202 4.320 0.000 0.000 0.217 215 A C 2.459 179.927 177.584 -0.194 0.000 1.181 215 A CA 1.861 53.618 52.037 -0.466 0.000 0.623 215 A CB -1.202 17.205 19.000 -0.989 0.000 0.818 215 A HN 0.592 nan 8.150 nan 0.000 0.443 216 A N 0.115 122.873 122.820 -0.103 0.000 1.883 216 A HA -0.211 4.109 4.320 0.000 0.000 0.217 216 A C 1.802 179.420 177.584 0.057 0.000 1.186 216 A CA 1.952 53.988 52.037 -0.002 0.000 0.624 216 A CB -0.614 18.415 19.000 0.049 0.000 0.822 216 A HN 0.474 nan 8.150 nan 0.000 0.444 217 D N -0.310 120.131 120.400 0.069 0.000 2.117 217 D HA -0.092 4.548 4.640 0.000 0.000 0.198 217 D C 2.033 178.403 176.300 0.117 0.000 0.982 217 D CA 1.439 55.523 54.000 0.139 0.000 0.828 217 D CB -0.487 40.462 40.800 0.249 0.000 0.967 217 D HN 0.208 nan 8.370 nan 0.000 0.464 218 V N 1.167 121.129 119.914 0.082 0.000 2.594 218 V HA -0.156 3.964 4.120 0.000 0.000 0.253 218 V C 2.169 178.319 176.094 0.094 0.000 1.069 218 V CA 1.626 63.980 62.300 0.088 0.000 1.082 218 V CB -0.557 31.348 31.823 0.137 0.000 0.680 218 V HN 0.185 nan 8.190 nan 0.000 0.469 219 A N -1.069 121.805 122.820 0.090 0.000 2.275 219 A HA 0.142 4.462 4.320 0.000 0.000 0.212 219 A C 1.064 178.754 177.584 0.176 0.000 1.201 219 A CA 0.679 52.806 52.037 0.151 0.000 0.843 219 A CB -0.350 18.706 19.000 0.093 0.000 0.873 219 A HN 0.553 nan 8.150 nan 0.000 0.492 220 D N -1.270 119.209 120.400 0.132 0.000 2.870 220 D HA -0.144 4.496 4.640 0.000 0.000 0.228 220 D C -0.132 176.262 176.300 0.157 0.000 1.147 220 D CA 1.226 55.305 54.000 0.131 0.000 0.757 220 D CB -1.803 39.053 40.800 0.093 0.000 1.091 220 D HN 0.933 nan 8.370 nan 0.000 0.429 221 V N -2.897 117.118 119.914 0.169 0.000 2.789 221 V HA 0.776 4.896 4.120 0.000 0.000 0.311 221 V C -2.194 174.030 176.094 0.216 0.000 1.073 221 V CA -1.494 60.909 62.300 0.173 0.000 0.921 221 V CB 2.229 34.139 31.823 0.144 0.000 1.009 221 V HN -0.082 nan 8.190 nan 0.000 0.426 222 P HA 0.143 nan 4.420 nan 0.000 0.237 222 P C 0.343 177.730 177.300 0.146 0.000 1.723 222 P CA -0.052 63.223 63.100 0.292 0.000 0.882 222 P CB -0.707 31.033 31.700 0.066 0.000 1.810 223 T N 0.246 114.895 114.554 0.158 0.000 2.923 223 T HA 0.017 4.367 4.350 0.000 0.000 0.304 223 T C 0.807 175.583 174.700 0.127 0.000 1.044 223 T CA 0.123 62.296 62.100 0.121 0.000 1.141 223 T CB 0.485 69.424 68.868 0.118 0.000 1.023 223 T HN -0.047 nan 8.240 nan 0.000 0.533 224 V N 4.738 124.723 119.914 0.119 0.000 2.470 224 V HA 0.135 4.255 4.120 0.000 0.000 0.276 224 V C 0.426 176.640 176.094 0.200 0.000 1.040 224 V CA -0.396 61.997 62.300 0.155 0.000 1.008 224 V CB 0.835 32.757 31.823 0.165 0.000 0.990 224 V HN 0.678 nan 8.190 nan 0.000 0.477 225 V N 7.509 127.562 119.914 0.232 0.000 2.370 225 V HA 0.447 4.567 4.120 0.000 0.000 0.279 225 V C 0.045 176.338 176.094 0.331 0.000 1.029 225 V CA -0.287 62.193 62.300 0.300 0.000 0.870 225 V CB 1.400 33.358 31.823 0.225 0.000 0.984 225 V HN 0.640 nan 8.190 nan 0.000 0.451 226 I N 4.227 125.047 120.570 0.416 0.000 2.378 226 I HA 0.685 4.855 4.170 0.000 0.000 0.291 226 I C 0.322 176.727 176.117 0.481 0.000 0.992 226 I CA -0.523 61.034 61.300 0.429 0.000 1.154 226 I CB 1.832 40.096 38.000 0.441 0.000 1.315 226 I HN 0.640 nan 8.210 nan 0.000 0.448 227 A N 6.987 130.061 122.820 0.423 0.000 2.276 227 A HA 0.690 5.010 4.320 0.000 0.000 0.316 227 A C -0.353 177.466 177.584 0.391 0.000 1.229 227 A CA -0.573 51.696 52.037 0.386 0.000 0.851 227 A CB 0.852 20.022 19.000 0.284 0.000 1.165 227 A HN 0.826 nan 8.150 nan 0.000 0.513 228 R N 1.592 122.231 120.500 0.232 0.000 2.562 228 R HA 0.615 4.955 4.340 0.000 0.000 0.298 228 R C -0.946 175.274 176.300 -0.133 0.000 0.961 228 R CA -0.119 55.928 56.100 -0.087 0.000 0.881 228 R CB 1.636 31.566 30.300 -0.616 0.000 1.159 228 R HN 0.636 nan 8.270 nan 0.000 0.450 229 T N 1.132 115.614 114.554 -0.119 0.000 2.823 229 T HA 0.249 4.599 4.350 0.000 0.000 0.279 229 T C -0.347 174.204 174.700 -0.248 0.000 0.998 229 T CA -0.633 61.413 62.100 -0.090 0.000 0.994 229 T CB 1.180 70.090 68.868 0.071 0.000 0.960 229 T HN 0.664 nan 8.240 nan 0.000 0.448 230 D N 3.566 123.824 120.400 -0.238 0.000 2.463 230 D HA 0.240 4.880 4.640 0.000 0.000 0.224 230 D C 1.375 177.560 176.300 -0.191 0.000 1.174 230 D CA -0.040 53.811 54.000 -0.247 0.000 0.829 230 D CB 0.656 41.304 40.800 -0.253 0.000 0.993 230 D HN 0.652 nan 8.370 nan 0.000 0.497 231 A N 0.634 123.350 122.820 -0.173 0.000 2.167 231 A HA -0.103 4.217 4.320 0.000 0.000 0.214 231 A C 2.031 179.515 177.584 -0.166 0.000 1.151 231 A CA 0.557 52.491 52.037 -0.171 0.000 0.735 231 A CB 0.025 18.910 19.000 -0.192 0.000 0.802 231 A HN 0.019 nan 8.150 nan 0.000 0.467 232 E N 0.395 120.501 120.200 -0.157 0.000 2.106 232 E HA -0.114 4.236 4.350 0.000 0.000 0.192 232 E C 1.764 178.305 176.600 -0.097 0.000 0.984 232 E CA 1.427 57.750 56.400 -0.128 0.000 0.806 232 E CB -0.055 29.569 29.700 -0.127 0.000 0.750 232 E HN 0.516 nan 8.360 nan 0.000 0.458 233 A N 0.108 122.869 122.820 -0.098 0.000 2.192 233 A HA 0.491 4.811 4.320 0.000 0.000 0.208 233 A C 1.155 178.696 177.584 -0.072 0.000 1.220 233 A CA 0.473 52.468 52.037 -0.070 0.000 0.900 233 A CB 0.095 19.062 19.000 -0.054 0.000 0.937 233 A HN 0.192 nan 8.150 nan 0.000 0.487 234 A N 0.979 123.741 122.820 -0.097 0.000 2.520 234 A HA 0.426 4.746 4.320 0.000 0.000 0.245 234 A C 1.077 178.622 177.584 -0.066 0.000 1.072 234 A CA 0.846 52.828 52.037 -0.092 0.000 0.761 234 A CB -0.255 18.673 19.000 -0.119 0.000 1.004 234 A HN 0.777 nan 8.150 nan 0.000 0.499 235 T N 0.500 115.029 114.554 -0.041 0.000 3.174 235 T HA 0.523 4.874 4.350 0.000 0.000 0.269 235 T C 0.013 174.720 174.700 0.012 0.000 1.017 235 T CA -0.063 62.032 62.100 -0.009 0.000 0.899 235 T CB -0.738 68.134 68.868 0.006 0.000 1.077 235 T HN 0.380 nan 8.240 nan 0.000 0.552 236 L N 0.983 122.194 121.223 -0.021 0.000 2.388 236 L HA 0.762 5.102 4.340 0.000 0.000 0.264 236 L C -1.028 175.811 176.870 -0.052 0.000 0.998 236 L CA -1.381 53.454 54.840 -0.009 0.000 0.817 236 L CB 2.681 44.702 42.059 -0.064 0.000 1.338 236 L HN 0.198 nan 8.230 nan 0.000 0.414 237 I N -0.292 120.292 120.570 0.023 0.000 2.894 237 I HA 0.236 4.406 4.170 0.000 0.000 0.302 237 I C 0.954 177.134 176.117 0.106 0.000 1.188 237 I CA -0.286 61.014 61.300 0.000 0.000 1.014 237 I CB 2.706 40.719 38.000 0.021 0.000 1.242 237 I HN 0.819 nan 8.210 nan 0.000 0.430 238 T N 1.193 115.780 114.554 0.054 0.000 2.995 238 T HA 0.098 4.448 4.350 0.000 0.000 0.269 238 T C 0.633 175.502 174.700 0.281 0.000 1.091 238 T CA 0.720 62.953 62.100 0.221 0.000 1.128 238 T CB -0.094 68.850 68.868 0.125 0.000 0.891 238 T HN 0.476 nan 8.240 nan 0.000 0.492 239 S N 0.706 116.439 115.700 0.054 0.000 2.567 239 S HA 0.416 4.886 4.470 0.000 0.000 0.270 239 S C -1.450 172.889 174.600 -0.434 0.000 1.152 239 S CA -0.342 57.745 58.200 -0.188 0.000 0.835 239 S CB 1.627 64.806 63.200 -0.035 0.000 1.115 239 S HN 0.370 nan 8.310 nan 0.000 0.459 240 D N 2.251 122.244 120.400 -0.677 0.000 2.424 240 D HA 0.091 4.731 4.640 0.000 0.000 0.220 240 D C 1.468 177.645 176.300 -0.205 0.000 1.150 240 D CA -0.095 53.641 54.000 -0.441 0.000 0.831 240 D CB 0.115 40.610 40.800 -0.508 0.000 0.981 240 D HN 0.238 nan 8.370 nan 0.000 0.500 241 V N 0.241 120.065 119.914 -0.150 0.000 2.568 241 V HA -0.146 3.974 4.120 0.000 0.000 0.253 241 V C 0.256 176.326 176.094 -0.040 0.000 1.072 241 V CA 1.547 63.806 62.300 -0.069 0.000 1.084 241 V CB -0.326 31.475 31.823 -0.038 0.000 0.676 241 V HN 0.177 nan 8.190 nan 0.000 0.469 242 D N -0.029 120.350 120.400 -0.034 0.000 2.313 242 D HA 0.098 4.738 4.640 0.000 0.000 0.239 242 D C 1.143 177.442 176.300 -0.001 0.000 1.142 242 D CA -0.133 53.864 54.000 -0.004 0.000 0.847 242 D CB 1.384 42.194 40.800 0.017 0.000 1.082 242 D HN 0.492 nan 8.370 nan 0.000 0.480 243 E N 2.652 122.854 120.200 0.002 0.000 2.267 243 E HA -0.191 4.159 4.350 0.000 0.000 0.197 243 E C 1.406 178.012 176.600 0.009 0.000 0.998 243 E CA 0.737 57.135 56.400 -0.002 0.000 0.830 243 E CB 0.260 29.959 29.700 -0.002 0.000 0.751 243 E HN 0.416 nan 8.360 nan 0.000 0.491 244 R N 0.585 121.107 120.500 0.037 0.000 2.235 244 R HA -0.060 4.280 4.340 0.000 0.000 0.213 244 R C 1.302 177.678 176.300 0.127 0.000 1.059 244 R CA 0.864 57.005 56.100 0.068 0.000 0.997 244 R CB 0.177 30.524 30.300 0.077 0.000 0.884 244 R HN 0.124 nan 8.270 nan 0.000 0.462 245 D N 0.141 120.604 120.400 0.106 0.000 2.301 245 D HA -0.053 4.587 4.640 0.000 0.000 0.206 245 D C 1.620 177.997 176.300 0.128 0.000 0.979 245 D CA 0.593 54.697 54.000 0.174 0.000 0.874 245 D CB 0.087 40.939 40.800 0.086 0.000 0.968 245 D HN 0.209 nan 8.370 nan 0.000 0.510 246 Q N 0.500 120.307 119.800 0.012 0.000 2.197 246 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 246 Q C -0.731 175.202 176.000 -0.111 0.000 0.984 246 Q CA 1.240 57.019 55.803 -0.039 0.000 0.869 246 Q CB -0.874 27.834 28.738 -0.050 0.000 0.906 246 Q HN 0.287 nan 8.270 nan 0.000 0.426 247 P HA -0.151 nan 4.420 nan 0.000 0.223 247 P C 0.194 177.111 177.300 -0.639 0.000 1.144 247 P CA 1.199 63.990 63.100 -0.516 0.000 0.783 247 P CB 0.026 31.265 31.700 -0.769 0.000 0.771 248 F N -2.229 117.723 119.950 0.003 0.000 2.731 248 F HA 0.153 4.680 4.527 0.000 0.000 0.298 248 F C 1.208 177.020 175.800 0.020 0.000 1.106 248 F CA -0.501 57.505 58.000 0.009 0.000 1.329 248 F CB -0.305 38.697 39.000 0.004 0.000 1.100 248 F HN -0.254 nan 8.300 nan 0.000 0.592 249 I N 1.843 122.492 120.570 0.132 0.000 2.683 249 I HA -0.064 4.106 4.170 0.000 0.000 0.286 249 I C 1.803 177.983 176.117 0.105 0.000 1.175 249 I CA 0.562 61.934 61.300 0.120 0.000 1.429 249 I CB 0.413 38.456 38.000 0.072 0.000 1.371 249 I HN 0.213 nan 8.210 nan 0.000 0.569 250 T N 1.365 115.993 114.554 0.124 0.000 3.051 250 T HA 0.206 4.556 4.350 0.000 0.000 0.255 250 T C 1.312 176.066 174.700 0.091 0.000 1.085 250 T CA 0.630 62.786 62.100 0.092 0.000 1.109 250 T CB 0.512 69.429 68.868 0.082 0.000 0.921 250 T HN 0.931 nan 8.240 nan 0.000 0.488 251 G N 1.064 109.945 108.800 0.135 0.000 2.279 251 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 251 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 251 G C -0.089 174.856 174.900 0.074 0.000 1.015 251 G CA -0.067 45.107 45.100 0.124 0.000 0.621 251 G HN 0.640 nan 8.290 nan 0.000 0.506 252 E N 1.439 121.672 120.200 0.055 0.000 2.413 252 E HA 0.428 4.778 4.350 0.000 0.000 0.263 252 E C 0.248 176.826 176.600 -0.038 0.000 1.015 252 E CA 0.156 56.562 56.400 0.010 0.000 0.916 252 E CB 0.470 30.184 29.700 0.024 0.000 0.947 252 E HN 0.259 nan 8.360 nan 0.000 0.440 253 R N 1.173 121.613 120.500 -0.100 0.000 2.750 253 R HA 0.336 4.676 4.340 0.000 0.000 0.281 253 R C -0.021 176.210 176.300 -0.115 0.000 0.972 253 R CA -0.628 55.358 56.100 -0.190 0.000 0.912 253 R CB 1.657 31.779 30.300 -0.298 0.000 1.187 253 R HN 0.667 nan 8.270 nan 0.000 0.464 254 T N -2.013 112.479 114.554 -0.103 0.000 2.897 254 T HA 0.352 4.702 4.350 0.000 0.000 0.278 254 T C 1.181 175.790 174.700 -0.151 0.000 0.981 254 T CA -0.814 61.237 62.100 -0.081 0.000 0.973 254 T CB 1.543 70.405 68.868 -0.010 0.000 1.092 254 T HN 0.475 nan 8.240 nan 0.000 0.543 255 R N 0.071 120.492 120.500 -0.131 0.000 2.152 255 R HA -0.059 4.281 4.340 0.000 0.000 0.232 255 R C 1.868 178.037 176.300 -0.219 0.000 1.117 255 R CA 1.374 57.388 56.100 -0.143 0.000 0.981 255 R CB -0.205 30.035 30.300 -0.100 0.000 0.870 255 R HN 0.718 nan 8.270 nan 0.000 0.451 256 E N -0.984 119.010 120.200 -0.342 0.000 2.427 256 E HA 0.030 4.380 4.350 0.000 0.000 0.196 256 E C 1.005 177.217 176.600 -0.647 0.000 1.028 256 E CA 0.722 56.786 56.400 -0.560 0.000 0.864 256 E CB 0.411 29.532 29.700 -0.964 0.000 0.813 256 E HN 0.494 nan 8.360 nan 0.000 0.514 257 G N -0.294 108.221 108.800 -0.475 0.000 2.159 257 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 257 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 257 G C -0.049 174.715 174.900 -0.226 0.000 0.986 257 G CA -0.321 44.583 45.100 -0.327 0.000 0.651 257 G HN 0.106 nan 8.290 nan 0.000 0.523 258 F N 0.074 119.987 119.950 -0.063 0.000 2.399 258 F HA 0.704 5.231 4.527 0.000 0.000 0.313 258 F C 0.783 176.538 175.800 -0.076 0.000 1.202 258 F CA -1.235 56.775 58.000 0.017 0.000 1.192 258 F CB 0.170 39.190 39.000 0.033 0.000 1.256 258 F HN 0.034 nan 8.300 nan 0.000 0.558 259 Y N 0.388 120.822 120.300 0.223 0.000 2.429 259 Y HA 0.488 5.038 4.550 0.000 0.000 0.342 259 Y C 0.359 176.316 175.900 0.096 0.000 1.004 259 Y CA -1.257 56.916 58.100 0.121 0.000 1.075 259 Y CB 0.993 39.507 38.460 0.091 0.000 1.214 259 Y HN 0.227 nan 8.280 nan 0.000 0.455 260 R N 1.072 121.693 120.500 0.202 0.000 2.539 260 R HA 0.446 4.786 4.340 0.000 0.000 0.275 260 R C -0.235 176.157 176.300 0.153 0.000 1.077 260 R CA -0.099 56.084 56.100 0.139 0.000 1.097 260 R CB 1.307 31.664 30.300 0.094 0.000 1.018 260 R HN 0.763 nan 8.270 nan 0.000 0.483 261 T N 1.098 115.721 114.554 0.114 0.000 2.923 261 T HA 0.305 4.655 4.350 0.000 0.000 0.311 261 T C -1.098 173.661 174.700 0.098 0.000 1.183 261 T CA -0.810 61.365 62.100 0.125 0.000 1.020 261 T CB 1.079 70.013 68.868 0.110 0.000 1.165 261 T HN 0.371 nan 8.240 nan 0.000 0.482 262 K N 4.065 124.554 120.400 0.148 0.000 2.349 262 K HA 0.263 4.583 4.320 0.000 0.000 0.289 262 K C 0.641 177.256 176.600 0.026 0.000 1.064 262 K CA -0.618 55.740 56.287 0.119 0.000 0.947 262 K CB 0.262 32.884 32.500 0.202 0.000 1.007 262 K HN 0.574 nan 8.250 nan 0.000 0.478 263 N N 1.913 120.603 118.700 -0.016 0.000 2.508 263 N HA 0.542 5.282 4.740 0.000 0.000 0.285 263 N C 0.122 175.587 175.510 -0.075 0.000 1.144 263 N CA -0.411 52.592 53.050 -0.078 0.000 0.978 263 N CB 1.775 40.227 38.487 -0.059 0.000 1.180 263 N HN 0.643 nan 8.380 nan 0.000 0.484 264 G N -0.225 108.506 108.800 -0.115 0.000 2.343 264 G HA2 0.028 3.988 3.960 0.000 0.000 0.289 264 G HA3 0.028 3.988 3.960 0.000 0.000 0.289 264 G C 0.068 174.911 174.900 -0.095 0.000 1.295 264 G CA -0.366 44.687 45.100 -0.079 0.000 0.869 264 G HN 0.571 nan 8.290 nan 0.000 0.522 265 I N 0.081 120.626 120.570 -0.042 0.000 2.439 265 I HA 0.034 4.204 4.170 0.000 0.000 0.251 265 I C 2.306 178.428 176.117 0.008 0.000 1.139 265 I CA 2.090 63.384 61.300 -0.010 0.000 1.438 265 I CB -0.024 38.004 38.000 0.047 0.000 1.085 265 I HN 0.812 nan 8.210 nan 0.000 0.427 266 E N 1.104 121.301 120.200 -0.005 0.000 2.058 266 E HA -0.215 4.135 4.350 0.000 0.000 0.194 266 E C -0.713 175.813 176.600 -0.123 0.000 0.997 266 E CA 1.623 58.039 56.400 0.028 0.000 0.801 266 E CB -0.635 29.150 29.700 0.142 0.000 0.746 266 E HN 0.397 nan 8.360 nan 0.000 0.450 267 P HA -0.082 nan 4.420 nan 0.000 0.219 267 P C 1.106 178.231 177.300 -0.292 0.000 1.150 267 P CA 0.962 63.599 63.100 -0.773 0.000 0.814 267 P CB 0.033 31.168 31.700 -0.942 0.000 0.787 268 C N -1.000 118.202 119.300 -0.163 0.000 2.429 268 C HA -0.090 4.370 4.460 0.000 0.000 0.277 268 C C 2.644 177.729 174.990 0.159 0.000 1.262 268 C CA 0.626 59.623 59.018 -0.035 0.000 1.733 268 C CB -1.661 26.026 27.740 -0.087 0.000 2.010 268 C HN 0.177 nan 8.230 nan 0.000 0.483 269 I N 1.255 121.944 120.570 0.198 0.000 2.226 269 I HA -0.204 3.966 4.170 0.000 0.000 0.245 269 I C 2.736 178.919 176.117 0.111 0.000 1.100 269 I CA 1.566 63.007 61.300 0.233 0.000 1.374 269 I CB -0.535 37.573 38.000 0.180 0.000 1.057 269 I HN 0.292 nan 8.210 nan 0.000 0.413 270 A N 0.950 123.808 122.820 0.064 0.000 1.873 270 A HA -0.187 4.133 4.320 0.000 0.000 0.215 270 A C 2.401 179.953 177.584 -0.053 0.000 1.186 270 A CA 1.419 53.488 52.037 0.053 0.000 0.616 270 A CB -0.546 18.536 19.000 0.137 0.000 0.823 270 A HN 0.289 nan 8.150 nan 0.000 0.442 271 R N -0.506 119.896 120.500 -0.164 0.000 2.081 271 R HA -0.064 4.276 4.340 0.000 0.000 0.235 271 R C 2.481 178.396 176.300 -0.641 0.000 1.131 271 R CA 1.138 56.931 56.100 -0.511 0.000 0.960 271 R CB -0.496 29.516 30.300 -0.480 0.000 0.856 271 R HN 0.514 nan 8.270 nan 0.000 0.436 272 A N 1.760 124.487 122.820 -0.156 0.000 1.908 272 A HA -0.227 4.093 4.320 0.000 0.000 0.218 272 A C 1.914 179.518 177.584 0.034 0.000 1.181 272 A CA 1.582 53.666 52.037 0.078 0.000 0.627 272 A CB -0.292 18.890 19.000 0.302 0.000 0.818 272 A HN 0.236 nan 8.150 nan 0.000 0.445 273 K N -0.400 120.022 120.400 0.038 0.000 2.057 273 K HA 0.002 4.322 4.320 0.000 0.000 0.206 273 K C 2.273 178.940 176.600 0.113 0.000 1.050 273 K CA 1.077 57.449 56.287 0.141 0.000 0.935 273 K CB -0.312 32.294 32.500 0.177 0.000 0.715 273 K HN 0.431 nan 8.250 nan 0.000 0.439 274 A N 0.662 123.495 122.820 0.022 0.000 1.969 274 A HA -0.137 4.183 4.320 0.000 0.000 0.218 274 A C 1.571 179.322 177.584 0.279 0.000 1.169 274 A CA 1.180 53.276 52.037 0.097 0.000 0.635 274 A CB -0.516 18.488 19.000 0.008 0.000 0.810 274 A HN 0.248 nan 8.150 nan 0.000 0.445 275 Y N -0.456 119.966 120.300 0.203 0.000 2.519 275 Y HA 0.231 4.781 4.550 0.000 0.000 0.287 275 Y C 2.711 178.713 175.900 0.171 0.000 1.128 275 Y CA -0.378 57.872 58.100 0.250 0.000 1.282 275 Y CB -1.178 37.421 38.460 0.231 0.000 1.027 275 Y HN 0.319 nan 8.280 nan 0.000 0.551 276 A N 1.051 123.923 122.820 0.086 0.000 1.917 276 A HA -0.176 4.144 4.320 0.000 0.000 0.219 276 A C -0.097 177.291 177.584 -0.328 0.000 1.182 276 A CA 1.728 53.609 52.037 -0.259 0.000 0.633 276 A CB -1.709 16.757 19.000 -0.890 0.000 0.819 276 A HN 0.283 nan 8.150 nan 0.000 0.448 277 P HA -0.040 nan 4.420 nan 0.000 0.226 277 P C 0.312 177.283 177.300 -0.549 0.000 1.153 277 P CA 0.776 63.561 63.100 -0.525 0.000 0.777 277 P CB -0.085 31.154 31.700 -0.769 0.000 0.794 278 F N -1.330 118.603 119.950 -0.028 0.000 2.647 278 F HA 0.492 5.019 4.527 -0.000 0.000 0.300 278 F C 0.788 176.597 175.800 0.016 0.000 1.106 278 F CA -0.488 57.496 58.000 -0.026 0.000 1.313 278 F CB 0.132 39.108 39.000 -0.039 0.000 1.007 278 F HN -0.221 nan 8.300 nan 0.000 0.536 279 A N -0.101 122.822 122.820 0.172 0.000 2.427 279 A HA 0.452 4.772 4.320 0.000 0.000 0.298 279 A C 0.140 177.841 177.584 0.195 0.000 1.036 279 A CA -0.630 51.528 52.037 0.202 0.000 0.701 279 A CB 0.915 20.066 19.000 0.251 0.000 1.250 279 A HN 0.073 nan 8.150 nan 0.000 0.412 280 D N 0.770 121.316 120.400 0.243 0.000 2.234 280 D HA 0.097 4.737 4.640 0.000 0.000 0.205 280 D C -0.014 176.459 176.300 0.288 0.000 0.962 280 D CA 1.524 55.714 54.000 0.316 0.000 0.855 280 D CB 0.179 41.217 40.800 0.397 0.000 0.951 280 D HN 0.409 nan 8.370 nan 0.000 0.500 281 L N 0.032 121.423 121.223 0.280 0.000 2.434 281 L HA 0.433 4.773 4.340 0.000 0.000 0.260 281 L C -0.746 176.334 176.870 0.350 0.000 0.983 281 L CA -0.510 54.502 54.840 0.286 0.000 0.820 281 L CB 3.055 45.297 42.059 0.305 0.000 1.361 281 L HN -0.273 nan 8.230 nan 0.000 0.410 282 I N 0.841 121.639 120.570 0.381 0.000 2.569 282 I HA 0.495 4.665 4.170 0.000 0.000 0.296 282 I C -1.611 174.901 176.117 0.657 0.000 1.028 282 I CA -0.520 61.071 61.300 0.485 0.000 1.082 282 I CB 2.229 40.481 38.000 0.419 0.000 1.264 282 I HN 0.600 nan 8.210 nan 0.000 0.429 283 W N 8.564 130.106 121.300 0.403 0.000 3.129 283 W HA 0.662 5.322 4.660 0.000 0.000 0.333 283 W C -1.788 174.804 176.519 0.121 0.000 1.141 283 W CA -1.889 55.645 57.345 0.315 0.000 1.224 283 W CB 1.576 31.192 29.460 0.260 0.000 1.393 283 W HN 0.403 nan 8.180 nan 0.000 0.499 284 M N 4.006 123.746 119.600 0.234 0.000 2.253 284 M HA 0.515 4.995 4.480 0.000 0.000 0.314 284 M C -0.354 175.875 176.300 -0.118 0.000 1.019 284 M CA -0.489 54.683 55.300 -0.214 0.000 0.932 284 M CB 2.106 34.294 32.600 -0.687 0.000 1.606 284 M HN 0.264 nan 8.290 nan 0.000 0.430 285 E N 2.958 122.998 120.200 -0.266 0.000 2.404 285 E HA 0.322 4.672 4.350 0.000 0.000 0.261 285 E C -0.240 176.310 176.600 -0.083 0.000 1.074 285 E CA 0.436 56.754 56.400 -0.136 0.000 0.917 285 E CB 1.386 30.889 29.700 -0.328 0.000 0.965 285 E HN 0.851 nan 8.360 nan 0.000 0.433 286 T N -2.452 112.151 114.554 0.082 0.000 2.896 286 T HA 0.513 4.863 4.350 0.000 0.000 0.297 286 T C 0.859 175.699 174.700 0.232 0.000 1.108 286 T CA -0.501 61.637 62.100 0.063 0.000 1.004 286 T CB 1.621 70.475 68.868 -0.024 0.000 1.159 286 T HN 0.297 nan 8.240 nan 0.000 0.499 287 G N 0.576 109.411 108.800 0.058 0.000 2.813 287 G HA2 0.405 4.365 3.960 0.000 0.000 0.209 287 G HA3 0.405 4.365 3.960 0.000 0.000 0.209 287 G C 0.479 175.225 174.900 -0.256 0.000 1.150 287 G CA 0.667 45.807 45.100 0.067 0.000 0.785 287 G HN 1.323 nan 8.290 nan 0.000 0.535 288 T N -2.763 111.370 114.554 -0.701 0.000 2.853 288 T HA 0.544 4.894 4.350 0.000 0.000 0.311 288 T C -3.459 170.340 174.700 -1.503 0.000 1.307 288 T CA -1.612 59.647 62.100 -1.401 0.000 1.019 288 T CB 2.814 71.101 68.868 -0.968 0.000 1.264 288 T HN -0.145 nan 8.240 nan 0.000 0.497 289 P HA 0.433 nan 4.420 nan 0.000 0.274 289 P C -1.407 175.667 177.300 -0.377 0.000 1.470 289 P CA 0.264 62.780 63.100 -0.973 0.000 1.001 289 P CB 0.262 30.974 31.700 -1.646 0.000 1.332 290 D N 3.310 123.644 120.400 -0.110 0.000 2.542 290 D HA 0.171 4.811 4.640 0.000 0.000 0.252 290 D C 1.115 177.387 176.300 -0.047 0.000 1.222 290 D CA -0.601 53.362 54.000 -0.062 0.000 0.895 290 D CB 1.123 41.842 40.800 -0.135 0.000 1.207 290 D HN 0.013 nan 8.370 nan 0.000 0.558 291 L N 2.530 123.704 121.223 -0.081 0.000 2.083 291 L HA -0.095 4.245 4.340 0.000 0.000 0.209 291 L C 2.102 178.908 176.870 -0.107 0.000 1.083 291 L CA 1.117 55.823 54.840 -0.223 0.000 0.752 291 L CB -0.174 41.737 42.059 -0.247 0.000 0.899 291 L HN 0.515 nan 8.230 nan 0.000 0.433 292 E N 0.916 121.082 120.200 -0.056 0.000 2.031 292 E HA -0.229 4.121 4.350 0.000 0.000 0.193 292 E C 2.111 178.720 176.600 0.016 0.000 0.994 292 E CA 1.794 58.182 56.400 -0.019 0.000 0.800 292 E CB -0.229 29.460 29.700 -0.018 0.000 0.752 292 E HN 0.315 nan 8.360 nan 0.000 0.447 293 A N 1.001 123.828 122.820 0.012 0.000 1.933 293 A HA -0.036 4.284 4.320 0.000 0.000 0.218 293 A C 2.504 180.166 177.584 0.131 0.000 1.175 293 A CA 2.304 54.372 52.037 0.051 0.000 0.628 293 A CB -1.179 17.826 19.000 0.009 0.000 0.814 293 A HN 0.465 nan 8.150 nan 0.000 0.444 294 A N -0.409 122.476 122.820 0.109 0.000 1.908 294 A HA -0.195 4.125 4.320 0.000 0.000 0.218 294 A C 2.273 180.078 177.584 0.368 0.000 1.181 294 A CA 1.774 53.947 52.037 0.227 0.000 0.627 294 A CB -0.512 18.405 19.000 -0.137 0.000 0.818 294 A HN 0.552 nan 8.150 nan 0.000 0.445 295 R N -0.556 120.052 120.500 0.180 0.000 2.073 295 R HA -0.168 4.172 4.340 0.000 0.000 0.234 295 R C 2.415 178.802 176.300 0.145 0.000 1.134 295 R CA 1.724 57.911 56.100 0.145 0.000 0.952 295 R CB -0.349 29.980 30.300 0.049 0.000 0.850 295 R HN 0.710 nan 8.270 nan 0.000 0.433 296 Q N -0.539 119.346 119.800 0.142 0.000 2.096 296 Q HA -0.247 4.093 4.340 0.000 0.000 0.208 296 Q C 1.956 178.073 176.000 0.196 0.000 0.993 296 Q CA 2.164 58.048 55.803 0.136 0.000 0.862 296 Q CB -0.319 28.496 28.738 0.128 0.000 0.915 296 Q HN 0.315 nan 8.270 nan 0.000 0.416 297 F N 0.837 120.856 119.950 0.115 0.000 2.075 297 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 297 F C 2.616 178.481 175.800 0.107 0.000 1.113 297 F CA 1.755 59.837 58.000 0.136 0.000 1.218 297 F CB -0.731 38.404 39.000 0.225 0.000 0.984 297 F HN -0.043 nan 8.300 nan 0.000 0.472 298 S N -0.116 115.636 115.700 0.087 0.000 2.353 298 S HA -0.245 4.225 4.470 0.000 0.000 0.222 298 S C 2.017 176.516 174.600 -0.169 0.000 1.035 298 S CA 1.839 59.927 58.200 -0.187 0.000 1.025 298 S CB -0.571 62.547 63.200 -0.138 0.000 0.902 298 S HN 0.618 nan 8.310 nan 0.000 0.440 299 E N 0.795 120.956 120.200 -0.065 0.000 2.077 299 E HA -0.106 4.244 4.350 0.000 0.000 0.193 299 E C 2.451 179.010 176.600 -0.069 0.000 0.989 299 E CA 1.055 57.420 56.400 -0.058 0.000 0.800 299 E CB -0.364 29.324 29.700 -0.020 0.000 0.746 299 E HN 0.642 nan 8.360 nan 0.000 0.452 300 A N 1.058 123.843 122.820 -0.059 0.000 1.877 300 A HA -0.153 4.167 4.320 0.000 0.000 0.216 300 A C 2.531 180.058 177.584 -0.094 0.000 1.186 300 A CA 1.359 53.367 52.037 -0.049 0.000 0.620 300 A CB -0.674 18.328 19.000 0.005 0.000 0.822 300 A HN 0.118 nan 8.150 nan 0.000 0.443 301 V N -0.131 119.655 119.914 -0.213 0.000 2.379 301 V HA -0.208 3.912 4.120 0.000 0.000 0.245 301 V C 2.352 178.404 176.094 -0.070 0.000 1.044 301 V CA 2.230 64.417 62.300 -0.189 0.000 1.036 301 V CB -0.635 30.922 31.823 -0.443 0.000 0.664 301 V HN 0.513 nan 8.190 nan 0.000 0.453 302 K N 0.230 120.561 120.400 -0.115 0.000 2.362 302 K HA 0.006 4.326 4.320 0.000 0.000 0.200 302 K C 2.127 178.691 176.600 -0.060 0.000 1.046 302 K CA 1.014 57.263 56.287 -0.064 0.000 0.952 302 K CB -0.283 32.160 32.500 -0.095 0.000 0.753 302 K HN 0.474 nan 8.250 nan 0.000 0.466 303 A N 0.831 123.609 122.820 -0.070 0.000 2.125 303 A HA -0.189 4.131 4.320 0.000 0.000 0.219 303 A C 1.834 179.354 177.584 -0.107 0.000 1.156 303 A CA 1.571 53.565 52.037 -0.071 0.000 0.671 303 A CB -0.132 18.834 19.000 -0.056 0.000 0.794 303 A HN 0.334 nan 8.150 nan 0.000 0.459 304 E N -2.813 117.305 120.200 -0.136 0.000 2.434 304 E HA 0.155 4.505 4.350 0.000 0.000 0.207 304 E C -0.916 175.313 176.600 -0.618 0.000 0.929 304 E CA -0.013 56.190 56.400 -0.328 0.000 1.001 304 E CB 0.424 29.945 29.700 -0.298 0.000 1.016 304 E HN 0.537 nan 8.360 nan 0.000 0.502 305 Y N -0.439 119.835 120.300 -0.043 0.000 2.628 305 Y HA 0.300 4.850 4.550 0.000 0.000 0.354 305 Y C -2.219 173.655 175.900 -0.044 0.000 1.061 305 Y CA -2.293 55.788 58.100 -0.032 0.000 1.251 305 Y CB 1.518 39.965 38.460 -0.023 0.000 1.098 305 Y HN 0.047 nan 8.280 nan 0.000 0.626 306 P HA -0.149 nan 4.420 nan 0.000 0.216 306 P C 0.675 177.987 177.300 0.021 0.000 1.150 306 P CA 1.672 64.777 63.100 0.008 0.000 0.843 306 P CB 0.470 32.165 31.700 -0.008 0.000 0.787 307 D N -1.751 118.686 120.400 0.062 0.000 2.340 307 D HA -0.003 4.637 4.640 0.000 0.000 0.220 307 D C 0.701 177.034 176.300 0.055 0.000 1.039 307 D CA 0.386 54.421 54.000 0.059 0.000 0.866 307 D CB -0.336 40.518 40.800 0.090 0.000 0.913 307 D HN 0.180 nan 8.370 nan 0.000 0.523 308 Q N 1.035 120.873 119.800 0.064 0.000 2.281 308 Q HA 0.115 4.455 4.340 0.000 0.000 0.267 308 Q C -0.245 175.745 176.000 -0.016 0.000 1.053 308 Q CA 0.248 56.075 55.803 0.040 0.000 0.905 308 Q CB 0.360 29.124 28.738 0.043 0.000 1.195 308 Q HN 0.070 nan 8.270 nan 0.000 0.398 309 M N 4.343 123.942 119.600 -0.002 0.000 2.250 309 M HA 0.328 4.808 4.480 0.000 0.000 0.344 309 M C -0.545 175.781 176.300 0.044 0.000 1.150 309 M CA -0.186 55.097 55.300 -0.029 0.000 1.147 309 M CB 0.680 33.243 32.600 -0.061 0.000 1.498 309 M HN 0.505 nan 8.290 nan 0.000 0.461 310 L N 1.264 122.499 121.223 0.020 0.000 2.319 310 L HA 0.921 5.261 4.340 0.000 0.000 0.267 310 L C -0.394 176.722 176.870 0.410 0.000 1.011 310 L CA -0.976 53.964 54.840 0.167 0.000 0.818 310 L CB 1.900 43.861 42.059 -0.163 0.000 1.316 310 L HN 0.756 nan 8.230 nan 0.000 0.432 311 A N 0.764 123.935 122.820 0.585 0.000 2.374 311 A HA 0.754 5.074 4.320 0.000 0.000 0.317 311 A C -1.975 175.837 177.584 0.380 0.000 1.094 311 A CA -0.375 51.974 52.037 0.520 0.000 0.765 311 A CB 1.484 20.779 19.000 0.492 0.000 1.268 311 A HN 0.599 nan 8.150 nan 0.000 0.438 312 Y N 1.496 121.727 120.300 -0.115 0.000 2.421 312 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 312 Y C -0.470 174.811 175.900 -1.031 0.000 0.996 312 Y CA -0.883 56.924 58.100 -0.490 0.000 1.046 312 Y CB 1.812 39.933 38.460 -0.565 0.000 1.226 312 Y HN 0.714 nan 8.280 nan 0.000 0.445 313 N N 4.671 122.574 118.700 -1.329 0.000 2.500 313 N HA 0.175 4.915 4.740 0.000 0.000 0.236 313 N C -1.408 173.794 175.510 -0.513 0.000 1.022 313 N CA -0.233 52.017 53.050 -1.333 0.000 0.935 313 N CB 0.232 38.237 38.487 -0.804 0.000 1.147 313 N HN 0.598 nan 8.380 nan 0.000 0.512 314 C N 2.964 122.094 119.300 -0.283 0.000 2.365 314 C HA 0.234 4.694 4.460 0.000 0.000 0.412 314 C C 1.018 176.052 174.990 0.074 0.000 1.023 314 C CA -0.667 58.489 59.018 0.230 0.000 1.287 314 C CB -2.149 25.646 27.740 0.092 0.000 1.675 314 C HN 0.680 nan 8.230 nan 0.000 0.520 315 S N 3.000 118.634 115.700 -0.111 0.000 2.528 315 S HA 0.193 4.663 4.470 0.000 0.000 0.277 315 S C -1.423 173.051 174.600 -0.210 0.000 1.297 315 S CA -0.840 57.110 58.200 -0.416 0.000 1.052 315 S CB 0.815 63.427 63.200 -0.979 0.000 0.917 315 S HN 0.450 nan 8.310 nan 0.000 0.492 316 P HA 0.082 nan 4.420 nan 0.000 0.242 316 P C 0.714 177.910 177.300 -0.173 0.000 1.197 316 P CA 0.454 63.500 63.100 -0.090 0.000 0.765 316 P CB 0.179 31.792 31.700 -0.146 0.000 0.936 317 S N -1.337 114.122 115.700 -0.403 0.000 2.555 317 S HA 0.054 4.524 4.470 0.000 0.000 0.230 317 S C 0.475 174.855 174.600 -0.367 0.000 0.978 317 S CA 0.513 58.474 58.200 -0.398 0.000 0.934 317 S CB -0.533 62.389 63.200 -0.463 0.000 0.766 317 S HN 0.036 nan 8.310 nan 0.000 0.533 318 F N 2.052 121.811 119.950 -0.319 0.000 2.397 318 F HA 0.345 4.872 4.527 0.000 0.000 0.331 318 F C 0.668 176.304 175.800 -0.272 0.000 1.090 318 F CA -2.433 55.286 58.000 -0.468 0.000 1.065 318 F CB 0.247 38.658 39.000 -0.982 0.000 1.184 318 F HN -0.085 nan 8.300 nan 0.000 0.499 319 N N 2.149 120.882 118.700 0.054 0.000 2.602 319 N HA 0.088 4.828 4.740 0.000 0.000 0.238 319 N C 0.374 175.918 175.510 0.057 0.000 1.084 319 N CA -0.397 52.693 53.050 0.067 0.000 0.952 319 N CB 0.328 38.830 38.487 0.025 0.000 1.244 319 N HN 0.537 nan 8.380 nan 0.000 0.512 320 W N 2.415 123.718 121.300 0.005 0.000 2.317 320 W HA -0.144 4.516 4.660 0.000 0.000 0.318 320 W C 1.848 178.332 176.519 -0.057 0.000 1.227 320 W CA 0.884 58.200 57.345 -0.048 0.000 1.269 320 W CB -0.014 29.372 29.460 -0.123 0.000 1.155 320 W HN 0.466 nan 8.180 nan 0.000 0.484 321 K N 0.323 120.802 120.400 0.131 0.000 2.486 321 K HA -0.106 4.214 4.320 0.000 0.000 0.194 321 K C 1.856 178.429 176.600 -0.045 0.000 1.033 321 K CA 0.718 57.027 56.287 0.037 0.000 1.004 321 K CB -0.164 32.346 32.500 0.016 0.000 0.798 321 K HN 0.106 nan 8.250 nan 0.000 0.495 322 K N 0.343 120.681 120.400 -0.103 0.000 2.217 322 K HA -0.123 4.197 4.320 0.000 0.000 0.202 322 K C 1.296 177.657 176.600 -0.397 0.000 1.051 322 K CA 1.136 57.269 56.287 -0.257 0.000 0.952 322 K CB 0.193 32.484 32.500 -0.347 0.000 0.736 322 K HN 0.268 nan 8.250 nan 0.000 0.453 323 H N -0.561 118.421 119.070 -0.147 0.000 2.460 323 H HA 0.209 4.765 4.556 0.000 0.000 0.297 323 H C 0.539 175.786 175.328 -0.136 0.000 1.023 323 H CA 0.363 56.303 56.048 -0.180 0.000 1.321 323 H CB 0.509 30.083 29.762 -0.314 0.000 1.455 323 H HN 0.051 nan 8.280 nan 0.000 0.539 324 L N 1.738 122.965 121.223 0.007 0.000 2.303 324 L HA 0.261 4.601 4.340 0.000 0.000 0.266 324 L C -0.424 176.457 176.870 0.019 0.000 1.011 324 L CA -1.245 53.603 54.840 0.014 0.000 0.818 324 L CB 1.840 43.915 42.059 0.027 0.000 1.326 324 L HN 0.134 nan 8.230 nan 0.000 0.435 325 D N -1.963 118.450 120.400 0.021 0.000 2.326 325 D HA 0.182 4.822 4.640 0.000 0.000 0.251 325 D C 0.156 176.471 176.300 0.026 0.000 1.023 325 D CA -0.655 53.354 54.000 0.014 0.000 0.966 325 D CB 0.848 41.651 40.800 0.005 0.000 1.156 325 D HN 0.348 nan 8.370 nan 0.000 0.494 326 D N 0.483 120.891 120.400 0.015 0.000 2.149 326 D HA -0.251 4.389 4.640 0.000 0.000 0.194 326 D C 1.976 178.288 176.300 0.020 0.000 1.001 326 D CA 2.201 56.209 54.000 0.012 0.000 0.849 326 D CB -0.546 40.254 40.800 0.000 0.000 0.939 326 D HN 0.574 nan 8.370 nan 0.000 0.449 327 A N 0.491 123.323 122.820 0.019 0.000 1.883 327 A HA -0.188 4.132 4.320 0.000 0.000 0.217 327 A C 2.419 180.026 177.584 0.038 0.000 1.186 327 A CA 2.419 54.469 52.037 0.021 0.000 0.624 327 A CB -0.920 18.088 19.000 0.013 0.000 0.822 327 A HN 0.275 nan 8.150 nan 0.000 0.444 328 T N 0.107 114.693 114.554 0.053 0.000 2.777 328 T HA -0.028 4.322 4.350 0.000 0.000 0.266 328 T C 1.804 176.600 174.700 0.160 0.000 1.040 328 T CA 1.324 63.480 62.100 0.094 0.000 1.141 328 T CB -0.373 68.553 68.868 0.097 0.000 0.868 328 T HN 0.401 nan 8.240 nan 0.000 0.444 329 I N 1.490 122.132 120.570 0.119 0.000 2.208 329 I HA -0.207 3.963 4.170 0.000 0.000 0.245 329 I C 2.909 179.074 176.117 0.080 0.000 1.097 329 I CA 1.119 62.482 61.300 0.105 0.000 1.363 329 I CB -0.427 37.601 38.000 0.046 0.000 1.051 329 I HN 0.210 nan 8.210 nan 0.000 0.413 330 A N 1.459 124.310 122.820 0.053 0.000 1.933 330 A HA -0.231 4.089 4.320 0.000 0.000 0.218 330 A C 2.206 179.823 177.584 0.054 0.000 1.175 330 A CA 2.042 54.101 52.037 0.037 0.000 0.628 330 A CB -0.454 18.560 19.000 0.023 0.000 0.814 330 A HN 0.590 nan 8.150 nan 0.000 0.444 331 K N -2.375 118.061 120.400 0.061 0.000 2.374 331 K HA 0.211 4.531 4.320 0.000 0.000 0.196 331 K C 1.414 178.009 176.600 -0.007 0.000 1.023 331 K CA 0.056 56.355 56.287 0.020 0.000 1.103 331 K CB -0.295 32.202 32.500 -0.006 0.000 0.848 331 K HN 0.161 nan 8.250 nan 0.000 0.528 332 F N 3.187 123.082 119.950 -0.092 0.000 2.032 332 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 332 F C 2.344 177.984 175.800 -0.266 0.000 1.125 332 F CA 2.198 60.116 58.000 -0.136 0.000 1.202 332 F CB -0.188 38.791 39.000 -0.035 0.000 0.958 332 F HN 0.111 nan 8.300 nan 0.000 0.491 333 Q N -0.437 119.280 119.800 -0.138 0.000 2.124 333 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 333 Q C 2.303 177.731 176.000 -0.952 0.000 0.977 333 Q CA 1.631 57.146 55.803 -0.480 0.000 0.850 333 Q CB -0.327 28.307 28.738 -0.174 0.000 0.901 333 Q HN 0.466 nan 8.270 nan 0.000 0.429 334 K N 0.603 120.620 120.400 -0.639 0.000 2.097 334 K HA -0.157 4.163 4.320 0.000 0.000 0.205 334 K C 1.908 178.229 176.600 -0.465 0.000 1.050 334 K CA 0.907 56.825 56.287 -0.615 0.000 0.938 334 K CB 0.254 32.676 32.500 -0.131 0.000 0.718 334 K HN 0.080 nan 8.250 nan 0.000 0.442 335 E N 0.953 120.921 120.200 -0.388 0.000 2.031 335 E HA -0.202 4.148 4.350 0.000 0.000 0.193 335 E C 2.117 178.499 176.600 -0.364 0.000 0.994 335 E CA 1.051 57.254 56.400 -0.328 0.000 0.800 335 E CB -0.262 29.239 29.700 -0.332 0.000 0.752 335 E HN 0.342 nan 8.360 nan 0.000 0.447 336 L N 0.523 121.423 121.223 -0.538 0.000 2.042 336 L HA -0.207 4.133 4.340 0.000 0.000 0.210 336 L C 2.574 179.339 176.870 -0.174 0.000 1.076 336 L CA 1.186 55.784 54.840 -0.403 0.000 0.749 336 L CB -0.561 41.047 42.059 -0.751 0.000 0.893 336 L HN 0.080 nan 8.230 nan 0.000 0.432 337 A N 0.056 122.605 122.820 -0.451 0.000 1.908 337 A HA -0.218 4.102 4.320 0.000 0.000 0.218 337 A C 2.536 180.045 177.584 -0.126 0.000 1.181 337 A CA 1.818 53.672 52.037 -0.306 0.000 0.627 337 A CB -0.745 17.970 19.000 -0.474 0.000 0.818 337 A HN 0.421 nan 8.150 nan 0.000 0.445 338 A N -0.892 121.840 122.820 -0.147 0.000 1.978 338 A HA -0.133 4.187 4.320 0.000 0.000 0.220 338 A C 2.160 179.698 177.584 -0.077 0.000 1.170 338 A CA 1.859 53.845 52.037 -0.085 0.000 0.636 338 A CB -0.504 18.442 19.000 -0.090 0.000 0.810 338 A HN 0.536 nan 8.150 nan 0.000 0.448 339 M N -1.744 117.815 119.600 -0.069 0.000 2.562 339 M HA 0.127 4.607 4.480 0.000 0.000 0.257 339 M C 1.316 177.487 176.300 -0.216 0.000 1.099 339 M CA 1.017 56.271 55.300 -0.077 0.000 1.099 339 M CB 0.270 32.910 32.600 0.067 0.000 1.427 339 M HN 0.654 nan 8.290 nan 0.000 0.489 340 G N -0.230 108.458 108.800 -0.187 0.000 2.154 340 G HA2 -0.206 3.754 3.960 0.000 0.000 0.186 340 G HA3 -0.206 3.754 3.960 0.000 0.000 0.186 340 G C -0.263 174.463 174.900 -0.290 0.000 1.000 340 G CA -0.795 44.159 45.100 -0.243 0.000 0.664 340 G HN 0.325 nan 8.290 nan 0.000 0.513 341 F N 1.743 121.671 119.950 -0.037 0.000 2.462 341 F HA 0.465 4.992 4.527 -0.000 0.000 0.354 341 F C 1.534 177.351 175.800 0.028 0.000 1.192 341 F CA -0.581 57.427 58.000 0.013 0.000 1.173 341 F CB 1.158 40.123 39.000 -0.057 0.000 1.402 341 F HN -0.173 nan 8.300 nan 0.000 0.595 342 K N 2.004 122.534 120.400 0.217 0.000 2.365 342 K HA 0.037 4.357 4.320 0.000 0.000 0.197 342 K C -0.155 176.687 176.600 0.403 0.000 1.042 342 K CA 0.456 56.892 56.287 0.249 0.000 0.987 342 K CB 0.080 32.636 32.500 0.093 0.000 0.779 342 K HN 0.364 nan 8.250 nan 0.000 0.484 343 F N 1.920 122.021 119.950 0.252 0.000 2.499 343 F HA 0.300 4.827 4.527 -0.000 0.000 0.333 343 F C -0.962 175.044 175.800 0.344 0.000 1.138 343 F CA -0.899 57.266 58.000 0.275 0.000 0.945 343 F CB 1.087 40.212 39.000 0.207 0.000 1.181 343 F HN -0.186 nan 8.300 nan 0.000 0.435 344 Q N 6.359 126.051 119.800 -0.179 0.000 2.365 344 Q HA 0.659 4.999 4.340 0.000 0.000 0.269 344 Q C -1.663 174.144 176.000 -0.321 0.000 1.061 344 Q CA -0.940 54.749 55.803 -0.189 0.000 0.816 344 Q CB 3.153 31.882 28.738 -0.014 0.000 1.325 344 Q HN 0.592 nan 8.270 nan 0.000 0.446 345 F N -1.199 118.437 119.950 -0.524 0.000 2.641 345 F HA 0.573 5.100 4.527 0.000 0.000 0.308 345 F C -1.273 174.320 175.800 -0.346 0.000 1.105 345 F CA -1.241 56.450 58.000 -0.516 0.000 0.964 345 F CB 0.834 39.319 39.000 -0.858 0.000 1.294 345 F HN 0.340 nan 8.300 nan 0.000 0.442 346 I N 3.500 123.997 120.570 -0.122 0.000 2.282 346 I HA 0.122 4.292 4.170 0.000 0.000 0.290 346 I C 1.144 177.285 176.117 0.040 0.000 1.090 346 I CA -0.209 61.024 61.300 -0.111 0.000 1.231 346 I CB 1.385 39.331 38.000 -0.089 0.000 1.434 346 I HN 0.988 nan 8.210 nan 0.000 0.487 347 T N 3.852 118.420 114.554 0.022 0.000 2.624 347 T HA -0.204 4.146 4.350 0.000 0.000 0.268 347 T C 1.215 176.079 174.700 0.272 0.000 1.041 347 T CA 1.320 63.586 62.100 0.277 0.000 1.159 347 T CB -0.240 68.771 68.868 0.238 0.000 0.863 347 T HN 0.528 nan 8.240 nan 0.000 0.434 348 L N 0.890 122.160 121.223 0.079 0.000 2.728 348 L HA 0.515 4.855 4.340 0.000 0.000 0.235 348 L C 2.708 179.703 176.870 0.208 0.000 1.197 348 L CA 0.033 54.908 54.840 0.059 0.000 0.992 348 L CB -0.666 41.236 42.059 -0.262 0.000 1.263 348 L HN 0.323 nan 8.230 nan 0.000 0.484 349 A N 1.142 124.066 122.820 0.174 0.000 1.892 349 A HA -0.169 4.151 4.320 0.000 0.000 0.218 349 A C 2.359 180.054 177.584 0.185 0.000 1.188 349 A CA 2.135 54.264 52.037 0.153 0.000 0.631 349 A CB -0.851 18.211 19.000 0.105 0.000 0.822 349 A HN 0.471 nan 8.150 nan 0.000 0.447 350 G N -1.475 107.442 108.800 0.196 0.000 2.402 350 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 350 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 350 G C 1.471 176.472 174.900 0.168 0.000 1.162 350 G CA 1.090 46.293 45.100 0.172 0.000 0.777 350 G HN 0.539 nan 8.290 nan 0.000 0.539 351 F N 1.211 121.210 119.950 0.083 0.000 2.095 351 F HA -0.149 4.378 4.527 0.000 0.000 0.298 351 F C 2.717 178.488 175.800 -0.049 0.000 1.104 351 F CA 2.126 60.143 58.000 0.029 0.000 1.232 351 F CB -0.242 38.755 39.000 -0.005 0.000 0.987 351 F HN 0.192 nan 8.300 nan 0.000 0.475 352 H N -0.152 119.010 119.070 0.153 0.000 2.363 352 H HA 0.013 4.569 4.556 0.000 0.000 0.301 352 H C 2.410 177.756 175.328 0.030 0.000 1.074 352 H CA 1.231 57.306 56.048 0.046 0.000 1.354 352 H CB -0.813 29.017 29.762 0.115 0.000 1.397 352 H HN 0.430 nan 8.280 nan 0.000 0.516 353 A N 1.338 124.256 122.820 0.163 0.000 1.908 353 A HA -0.138 4.182 4.320 0.000 0.000 0.218 353 A C 2.597 180.229 177.584 0.081 0.000 1.181 353 A CA 1.352 53.468 52.037 0.132 0.000 0.627 353 A CB -0.892 18.170 19.000 0.103 0.000 0.818 353 A HN 0.373 nan 8.150 nan 0.000 0.445 354 L N -0.516 120.712 121.223 0.010 0.000 2.027 354 L HA -0.155 4.185 4.340 0.000 0.000 0.206 354 L C 2.237 179.057 176.870 -0.084 0.000 1.074 354 L CA 1.653 56.472 54.840 -0.036 0.000 0.745 354 L CB -0.422 41.608 42.059 -0.049 0.000 0.898 354 L HN 0.404 nan 8.230 nan 0.000 0.433 355 N N -1.022 117.555 118.700 -0.205 0.000 2.142 355 N HA -0.244 4.496 4.740 0.000 0.000 0.186 355 N C 1.805 177.317 175.510 0.003 0.000 1.023 355 N CA 1.647 54.576 53.050 -0.201 0.000 0.852 355 N CB -0.230 37.953 38.487 -0.506 0.000 0.998 355 N HN 0.400 nan 8.380 nan 0.000 0.424 356 Y N 2.462 122.752 120.300 -0.017 0.000 2.133 356 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 356 Y C 2.806 178.772 175.900 0.110 0.000 1.134 356 Y CA 1.809 59.958 58.100 0.081 0.000 1.133 356 Y CB -0.752 37.749 38.460 0.068 0.000 0.987 356 Y HN 0.069 nan 8.280 nan 0.000 0.502 357 S N -0.120 115.494 115.700 -0.143 0.000 2.387 357 S HA -0.302 4.168 4.470 0.000 0.000 0.230 357 S C 2.019 176.515 174.600 -0.174 0.000 1.035 357 S CA 1.779 59.865 58.200 -0.190 0.000 1.014 357 S CB -0.775 62.406 63.200 -0.032 0.000 0.836 357 S HN 0.536 nan 8.310 nan 0.000 0.466 358 M N 0.828 120.372 119.600 -0.094 0.000 2.236 358 M HA 0.245 4.725 4.480 0.000 0.000 0.266 358 M C 1.661 177.928 176.300 -0.055 0.000 1.070 358 M CA 0.813 56.076 55.300 -0.063 0.000 1.137 358 M CB -1.016 31.567 32.600 -0.030 0.000 1.378 358 M HN 0.389 nan 8.290 nan 0.000 0.426 359 F N 0.648 120.509 119.950 -0.149 0.000 2.102 359 F HA -0.184 4.343 4.527 0.000 0.000 0.298 359 F C 1.912 177.649 175.800 -0.106 0.000 1.105 359 F CA 2.376 60.320 58.000 -0.094 0.000 1.239 359 F CB -0.806 38.145 39.000 -0.083 0.000 0.991 359 F HN 0.310 nan 8.300 nan 0.000 0.474 360 D N 0.113 120.311 120.400 -0.338 0.000 2.123 360 D HA -0.212 4.428 4.640 0.000 0.000 0.196 360 D C 2.149 178.322 176.300 -0.212 0.000 0.992 360 D CA 1.503 55.288 54.000 -0.358 0.000 0.833 360 D CB -0.343 40.145 40.800 -0.520 0.000 0.954 360 D HN 0.315 nan 8.370 nan 0.000 0.455 361 L N 0.302 121.422 121.223 -0.172 0.000 2.027 361 L HA 0.077 4.417 4.340 0.000 0.000 0.206 361 L C 2.143 178.983 176.870 -0.050 0.000 1.074 361 L CA 2.154 56.945 54.840 -0.082 0.000 0.745 361 L CB -1.024 41.000 42.059 -0.060 0.000 0.898 361 L HN 0.063 nan 8.230 nan 0.000 0.433 362 A N -1.559 121.203 122.820 -0.096 0.000 1.930 362 A HA -0.260 4.060 4.320 0.000 0.000 0.217 362 A C 2.291 179.836 177.584 -0.064 0.000 1.175 362 A CA 1.681 53.692 52.037 -0.043 0.000 0.627 362 A CB -1.155 17.813 19.000 -0.054 0.000 0.815 362 A HN 0.630 nan 8.150 nan 0.000 0.443 363 Y N 0.776 120.853 120.300 -0.371 0.000 2.145 363 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 363 Y C 2.487 178.290 175.900 -0.161 0.000 1.145 363 Y CA 1.531 59.403 58.100 -0.379 0.000 1.148 363 Y CB -0.747 37.306 38.460 -0.678 0.000 0.981 363 Y HN 0.240 nan 8.280 nan 0.000 0.507 364 G N -1.200 107.579 108.800 -0.035 0.000 2.421 364 G HA2 -0.370 3.590 3.960 0.000 0.000 0.216 364 G HA3 -0.370 3.590 3.960 0.000 0.000 0.216 364 G C 1.581 176.474 174.900 -0.011 0.000 1.171 364 G CA 1.015 46.102 45.100 -0.022 0.000 0.775 364 G HN 0.562 nan 8.290 nan 0.000 0.543 365 Y N 2.118 122.358 120.300 -0.101 0.000 2.256 365 Y HA 0.000 4.550 4.550 -0.000 0.000 0.288 365 Y C 2.839 178.668 175.900 -0.117 0.000 1.155 365 Y CA 1.096 59.152 58.100 -0.074 0.000 1.203 365 Y CB -0.277 38.158 38.460 -0.042 0.000 0.980 365 Y HN 0.249 nan 8.280 nan 0.000 0.530 366 A N -0.270 122.479 122.820 -0.118 0.000 1.969 366 A HA -0.158 4.162 4.320 0.000 0.000 0.218 366 A C 2.035 179.453 177.584 -0.277 0.000 1.169 366 A CA 1.647 53.543 52.037 -0.235 0.000 0.635 366 A CB -0.336 18.520 19.000 -0.240 0.000 0.810 366 A HN 0.537 nan 8.150 nan 0.000 0.445 367 Q N -0.802 118.828 119.800 -0.283 0.000 2.226 367 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 367 Q C 0.427 176.333 176.000 -0.156 0.000 0.945 367 Q CA 1.083 56.749 55.803 -0.229 0.000 0.861 367 Q CB -0.197 28.392 28.738 -0.247 0.000 0.953 367 Q HN 0.676 nan 8.270 nan 0.000 0.490 368 N N -0.164 118.459 118.700 -0.129 0.000 2.170 368 N HA 0.075 4.815 4.740 0.000 0.000 0.222 368 N C -0.298 175.162 175.510 -0.083 0.000 1.218 368 N CA -0.024 52.977 53.050 -0.082 0.000 0.889 368 N CB 0.974 39.443 38.487 -0.030 0.000 1.083 368 N HN -0.032 nan 8.380 nan 0.000 0.520 369 Q N -0.364 119.320 119.800 -0.192 0.000 1.932 369 Q HA -0.280 4.060 4.340 0.000 0.000 0.407 369 Q C 1.146 177.215 176.000 0.114 0.000 0.787 369 Q CA 1.955 57.607 55.803 -0.251 0.000 0.852 369 Q CB -1.124 27.474 28.738 -0.233 0.000 3.472 369 Q HN 0.088 nan 8.270 nan 0.000 0.793 370 M N -0.103 119.573 119.600 0.126 0.000 2.195 370 M HA -0.120 4.360 4.480 0.000 0.000 0.260 370 M C 1.956 178.360 176.300 0.173 0.000 1.066 370 M CA 2.179 57.600 55.300 0.202 0.000 1.089 370 M CB -1.332 31.355 32.600 0.145 0.000 1.377 370 M HN 0.449 nan 8.290 nan 0.000 0.411 371 S N 1.219 116.980 115.700 0.101 0.000 2.374 371 S HA -0.130 4.340 4.470 0.000 0.000 0.227 371 S C 2.144 176.794 174.600 0.083 0.000 1.037 371 S CA 1.498 59.743 58.200 0.075 0.000 1.024 371 S CB -0.461 62.762 63.200 0.039 0.000 0.861 371 S HN 0.623 nan 8.310 nan 0.000 0.456 372 A N 0.251 123.136 122.820 0.109 0.000 1.930 372 A HA -0.095 4.225 4.320 0.000 0.000 0.217 372 A C 1.980 179.617 177.584 0.087 0.000 1.175 372 A CA 1.443 53.536 52.037 0.094 0.000 0.627 372 A CB -0.841 18.230 19.000 0.119 0.000 0.815 372 A HN 0.565 nan 8.150 nan 0.000 0.443 373 Y N 0.411 120.752 120.300 0.068 0.000 2.263 373 Y HA -0.116 4.433 4.550 -0.000 0.000 0.292 373 Y C 2.358 178.276 175.900 0.029 0.000 1.130 373 Y CA 1.588 59.700 58.100 0.021 0.000 1.179 373 Y CB -0.219 38.245 38.460 0.006 0.000 0.998 373 Y HN 0.063 nan 8.280 nan 0.000 0.532 374 V N 0.584 120.535 119.914 0.062 0.000 2.392 374 V HA -0.334 3.786 4.120 0.000 0.000 0.249 374 V C 2.098 178.147 176.094 -0.075 0.000 1.059 374 V CA 2.324 64.632 62.300 0.013 0.000 1.051 374 V CB -0.618 31.256 31.823 0.085 0.000 0.658 374 V HN 0.428 nan 8.190 nan 0.000 0.455 375 E N -0.361 119.800 120.200 -0.065 0.000 2.118 375 E HA -0.265 4.085 4.350 0.000 0.000 0.195 375 E C 2.090 178.611 176.600 -0.131 0.000 0.992 375 E CA 1.473 57.835 56.400 -0.064 0.000 0.804 375 E CB -0.208 29.469 29.700 -0.039 0.000 0.741 375 E HN 0.464 nan 8.360 nan 0.000 0.458 376 L N 1.046 122.116 121.223 -0.256 0.000 2.044 376 L HA -0.170 4.170 4.340 0.000 0.000 0.205 376 L C 2.363 179.032 176.870 -0.334 0.000 1.075 376 L CA 1.830 56.479 54.840 -0.319 0.000 0.747 376 L CB -0.555 41.225 42.059 -0.465 0.000 0.903 376 L HN 0.032 nan 8.230 nan 0.000 0.435 377 Q N -0.840 118.693 119.800 -0.444 0.000 2.135 377 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 377 Q C 1.926 177.804 176.000 -0.203 0.000 0.981 377 Q CA 1.776 57.381 55.803 -0.330 0.000 0.856 377 Q CB 0.016 28.642 28.738 -0.187 0.000 0.902 377 Q HN 0.517 nan 8.270 nan 0.000 0.425 378 E N 0.293 120.479 120.200 -0.023 0.000 2.106 378 E HA -0.133 4.217 4.350 0.000 0.000 0.192 378 E C 2.009 178.652 176.600 0.070 0.000 0.984 378 E CA 0.794 57.278 56.400 0.140 0.000 0.806 378 E CB -0.087 29.671 29.700 0.096 0.000 0.750 378 E HN 0.379 nan 8.360 nan 0.000 0.458 379 R N 0.681 121.160 120.500 -0.035 0.000 2.096 379 R HA -0.108 4.232 4.340 0.000 0.000 0.235 379 R C 2.225 178.478 176.300 -0.079 0.000 1.127 379 R CA 1.055 57.123 56.100 -0.055 0.000 0.968 379 R CB -0.153 30.090 30.300 -0.096 0.000 0.861 379 R HN 0.311 nan 8.270 nan 0.000 0.440 380 E N -0.096 120.025 120.200 -0.133 0.000 2.051 380 E HA -0.176 4.174 4.350 0.000 0.000 0.192 380 E C 1.854 178.491 176.600 0.062 0.000 0.991 380 E CA 1.176 57.513 56.400 -0.105 0.000 0.799 380 E CB -0.167 29.501 29.700 -0.053 0.000 0.748 380 E HN 0.173 nan 8.360 nan 0.000 0.449 381 F N 1.062 121.076 119.950 0.106 0.000 2.091 381 F HA -0.214 4.313 4.527 0.000 0.000 0.299 381 F C 2.488 178.330 175.800 0.070 0.000 1.103 381 F CA 1.221 59.277 58.000 0.093 0.000 1.228 381 F CB -1.006 38.013 39.000 0.031 0.000 0.984 381 F HN 0.003 nan 8.300 nan 0.000 0.477 382 A N -0.317 122.639 122.820 0.226 0.000 1.972 382 A HA -0.023 4.297 4.320 0.000 0.000 0.219 382 A C 2.314 179.956 177.584 0.097 0.000 1.169 382 A CA 1.595 53.706 52.037 0.124 0.000 0.635 382 A CB -1.207 17.835 19.000 0.070 0.000 0.810 382 A HN 0.297 nan 8.150 nan 0.000 0.446 383 A N -0.281 122.586 122.820 0.080 0.000 2.167 383 A HA -0.001 4.319 4.320 0.000 0.000 0.214 383 A C 1.686 179.370 177.584 0.167 0.000 1.151 383 A CA 1.009 53.080 52.037 0.057 0.000 0.735 383 A CB -0.403 18.529 19.000 -0.114 0.000 0.802 383 A HN 0.655 nan 8.150 nan 0.000 0.467 384 E N 0.698 121.031 120.200 0.222 0.000 2.160 384 E HA -0.235 4.115 4.350 0.000 0.000 0.195 384 E C 1.712 178.400 176.600 0.147 0.000 0.991 384 E CA 1.346 57.879 56.400 0.221 0.000 0.810 384 E CB -0.227 29.614 29.700 0.234 0.000 0.742 384 E HN 0.921 nan 8.360 nan 0.000 0.466 385 E N 0.926 121.194 120.200 0.114 0.000 2.268 385 E HA -0.149 4.201 4.350 0.000 0.000 0.195 385 E C 1.777 178.420 176.600 0.071 0.000 0.995 385 E CA 0.585 57.033 56.400 0.079 0.000 0.836 385 E CB -0.164 29.571 29.700 0.059 0.000 0.763 385 E HN 0.176 nan 8.360 nan 0.000 0.491 386 R N -0.046 120.503 120.500 0.082 0.000 2.297 386 R HA 0.076 4.416 4.340 0.000 0.000 0.197 386 R C 1.054 177.407 176.300 0.089 0.000 0.943 386 R CA 0.614 56.755 56.100 0.070 0.000 1.038 386 R CB 0.586 30.919 30.300 0.054 0.000 0.957 386 R HN 0.429 nan 8.270 nan 0.000 0.484 387 G N -0.088 108.785 108.800 0.121 0.000 2.229 387 G HA2 -0.289 3.671 3.960 0.000 0.000 0.189 387 G HA3 -0.289 3.671 3.960 0.000 0.000 0.189 387 G C -0.247 174.763 174.900 0.182 0.000 1.000 387 G CA -0.384 44.791 45.100 0.125 0.000 0.663 387 G HN 0.326 nan 8.290 nan 0.000 0.493 388 Y N 2.828 123.167 120.300 0.065 0.000 2.620 388 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 388 Y C 1.716 177.664 175.900 0.080 0.000 1.186 388 Y CA 1.531 59.673 58.100 0.069 0.000 1.467 388 Y CB 1.237 39.728 38.460 0.052 0.000 1.262 388 Y HN 0.293 nan 8.280 nan 0.000 0.550 389 T N 0.914 115.232 114.554 -0.393 0.000 2.975 389 T HA 0.257 4.607 4.350 0.000 0.000 0.261 389 T C 1.492 175.901 174.700 -0.486 0.000 0.984 389 T CA 0.262 62.175 62.100 -0.311 0.000 0.911 389 T CB -0.104 68.697 68.868 -0.111 0.000 1.127 389 T HN 0.595 nan 8.240 nan 0.000 0.514 390 A N 1.729 123.977 122.820 -0.953 0.000 2.216 390 A HA 0.114 4.434 4.320 0.000 0.000 0.214 390 A C 2.231 179.640 177.584 -0.291 0.000 1.160 390 A CA 1.343 53.048 52.037 -0.554 0.000 0.725 390 A CB -1.256 17.488 19.000 -0.425 0.000 0.784 390 A HN 0.527 nan 8.150 nan 0.000 0.472 391 T N 0.385 114.785 114.554 -0.257 0.000 2.833 391 T HA -0.068 4.282 4.350 0.000 0.000 0.269 391 T C 0.956 175.598 174.700 -0.097 0.000 1.054 391 T CA 1.053 63.144 62.100 -0.017 0.000 1.135 391 T CB -0.110 68.738 68.868 -0.032 0.000 0.869 391 T HN 0.420 nan 8.240 nan 0.000 0.466 392 K N 2.624 122.921 120.400 -0.172 0.000 2.180 392 K HA 0.112 4.432 4.320 0.000 0.000 0.250 392 K C 1.159 177.562 176.600 -0.328 0.000 1.135 392 K CA -0.209 55.843 56.287 -0.391 0.000 1.037 392 K CB 0.157 32.543 32.500 -0.189 0.000 1.624 392 K HN 0.661 nan 8.250 nan 0.000 0.382 393 H N 0.540 119.473 119.070 -0.230 0.000 2.423 393 H HA -0.090 4.466 4.556 0.000 0.000 0.297 393 H C 0.866 176.115 175.328 -0.133 0.000 1.075 393 H CA 0.520 56.474 56.048 -0.157 0.000 1.342 393 H CB 0.405 30.094 29.762 -0.122 0.000 1.395 393 H HN 0.388 nan 8.280 nan 0.000 0.530 394 Q N 1.799 121.569 119.800 -0.050 0.000 2.020 394 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 394 Q C 2.617 178.608 176.000 -0.015 0.000 0.982 394 Q CA 1.901 57.711 55.803 0.012 0.000 0.838 394 Q CB -0.403 28.303 28.738 -0.052 0.000 0.899 394 Q HN 0.719 nan 8.270 nan 0.000 0.423 395 R N 0.705 121.168 120.500 -0.062 0.000 2.148 395 R HA -0.096 4.244 4.340 0.000 0.000 0.227 395 R C 1.948 178.225 176.300 -0.039 0.000 1.103 395 R CA 1.462 57.542 56.100 -0.034 0.000 0.983 395 R CB -0.329 29.943 30.300 -0.047 0.000 0.874 395 R HN 0.117 nan 8.270 nan 0.000 0.451 396 E N 1.118 121.283 120.200 -0.058 0.000 2.110 396 E HA -0.125 4.225 4.350 0.000 0.000 0.193 396 E C 1.574 178.140 176.600 -0.056 0.000 0.988 396 E CA 1.186 57.542 56.400 -0.073 0.000 0.804 396 E CB 0.039 29.694 29.700 -0.075 0.000 0.745 396 E HN 0.213 nan 8.360 nan 0.000 0.458 397 V N -0.890 119.015 119.914 -0.016 0.000 3.633 397 V HA 0.315 4.435 4.120 0.000 0.000 0.283 397 V C 0.948 177.074 176.094 0.053 0.000 1.305 397 V CA 1.002 63.300 62.300 -0.003 0.000 1.153 397 V CB -0.034 31.784 31.823 -0.008 0.000 0.950 397 V HN 0.520 nan 8.190 nan 0.000 0.432 398 G N -0.512 108.333 108.800 0.075 0.000 2.148 398 G HA2 -0.194 3.766 3.960 0.000 0.000 0.203 398 G HA3 -0.194 3.766 3.960 0.000 0.000 0.203 398 G C 0.960 176.043 174.900 0.304 0.000 0.993 398 G CA 0.355 45.582 45.100 0.211 0.000 0.661 398 G HN 1.090 nan 8.290 nan 0.000 0.518 399 A N 0.201 123.116 122.820 0.159 0.000 1.940 399 A HA 0.247 4.567 4.320 0.000 0.000 0.219 399 A C 2.692 180.359 177.584 0.137 0.000 1.176 399 A CA 2.514 54.631 52.037 0.132 0.000 0.631 399 A CB -0.793 18.237 19.000 0.051 0.000 0.814 399 A HN 1.616 nan 8.150 nan 0.000 0.446 400 G N -2.457 106.407 108.800 0.107 0.000 2.430 400 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 400 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 400 G C 1.493 176.445 174.900 0.086 0.000 1.146 400 G CA 1.080 46.225 45.100 0.075 0.000 0.793 400 G HN 0.585 nan 8.290 nan 0.000 0.537 401 Y N 0.484 120.780 120.300 -0.006 0.000 2.220 401 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 401 Y C 2.163 177.957 175.900 -0.177 0.000 1.129 401 Y CA 0.960 58.995 58.100 -0.109 0.000 1.161 401 Y CB -0.137 38.225 38.460 -0.164 0.000 0.997 401 Y HN 0.149 nan 8.280 nan 0.000 0.522 402 F N 0.425 120.361 119.950 -0.024 0.000 2.325 402 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 402 F C 2.055 177.781 175.800 -0.123 0.000 1.090 402 F CA 1.450 59.386 58.000 -0.107 0.000 1.392 402 F CB -0.366 38.630 39.000 -0.007 0.000 1.053 402 F HN 0.042 nan 8.300 nan 0.000 0.521 403 D N -0.241 120.193 120.400 0.056 0.000 2.144 403 D HA -0.165 4.475 4.640 0.000 0.000 0.199 403 D C 2.306 178.565 176.300 -0.068 0.000 0.984 403 D CA 0.882 54.886 54.000 0.007 0.000 0.834 403 D CB -0.189 40.618 40.800 0.013 0.000 0.955 403 D HN 0.006 nan 8.370 nan 0.000 0.465 404 R N 0.547 120.961 120.500 -0.144 0.000 2.081 404 R HA 0.014 4.354 4.340 0.000 0.000 0.235 404 R C 2.225 178.383 176.300 -0.237 0.000 1.131 404 R CA 0.831 56.817 56.100 -0.189 0.000 0.960 404 R CB -0.634 29.522 30.300 -0.240 0.000 0.856 404 R HN 0.192 nan 8.270 nan 0.000 0.436 405 I N 0.137 120.497 120.570 -0.350 0.000 2.179 405 I HA -0.243 3.927 4.170 0.000 0.000 0.242 405 I C 2.310 178.348 176.117 -0.131 0.000 1.088 405 I CA 1.369 62.495 61.300 -0.289 0.000 1.357 405 I CB -0.451 37.331 38.000 -0.362 0.000 1.051 405 I HN 0.282 nan 8.210 nan 0.000 0.409 406 A N 0.803 123.579 122.820 -0.073 0.000 1.883 406 A HA -0.269 4.051 4.320 0.000 0.000 0.217 406 A C 2.396 179.958 177.584 -0.037 0.000 1.186 406 A CA 2.696 54.717 52.037 -0.027 0.000 0.624 406 A CB -1.337 17.665 19.000 0.003 0.000 0.822 406 A HN 0.540 nan 8.150 nan 0.000 0.444 407 T N -4.219 110.306 114.554 -0.048 0.000 3.085 407 T HA -0.015 4.335 4.350 0.000 0.000 0.263 407 T C 1.579 176.251 174.700 -0.046 0.000 1.127 407 T CA 1.643 63.719 62.100 -0.040 0.000 1.103 407 T CB -0.447 68.399 68.868 -0.037 0.000 0.921 407 T HN 0.301 nan 8.240 nan 0.000 0.510 408 T N 1.592 116.107 114.554 -0.065 0.000 2.896 408 T HA 0.064 4.414 4.350 0.000 0.000 0.263 408 T C 2.066 176.738 174.700 -0.046 0.000 1.050 408 T CA 0.804 62.867 62.100 -0.062 0.000 1.140 408 T CB -0.291 68.524 68.868 -0.087 0.000 0.877 408 T HN 0.248 nan 8.240 nan 0.000 0.457 409 V N 1.120 121.007 119.914 -0.045 0.000 2.323 409 V HA 0.010 4.130 4.120 0.000 0.000 0.244 409 V C 0.813 176.894 176.094 -0.022 0.000 1.041 409 V CA 1.194 63.476 62.300 -0.030 0.000 1.025 409 V CB -0.115 31.693 31.823 -0.024 0.000 0.656 409 V HN 0.424 nan 8.190 nan 0.000 0.451 410 D N -0.792 119.595 120.400 -0.021 0.000 2.330 410 D HA 0.227 4.867 4.640 0.000 0.000 0.249 410 D C -1.806 174.484 176.300 -0.016 0.000 1.306 410 D CA -1.957 52.034 54.000 -0.016 0.000 0.956 410 D CB 1.678 42.471 40.800 -0.011 0.000 1.261 410 D HN 0.060 nan 8.370 nan 0.000 0.544 411 P HA -0.132 nan 4.420 nan 0.000 0.220 411 P C 0.417 177.710 177.300 -0.012 0.000 1.144 411 P CA 0.790 63.880 63.100 -0.016 0.000 0.800 411 P CB 0.405 32.095 31.700 -0.015 0.000 0.772 412 N N -0.533 118.161 118.700 -0.010 0.000 2.314 412 N HA 0.003 4.743 4.740 0.000 0.000 0.200 412 N C 0.485 175.992 175.510 -0.006 0.000 1.135 412 N CA 0.146 53.192 53.050 -0.007 0.000 0.835 412 N CB -0.174 38.309 38.487 -0.006 0.000 0.989 412 N HN 0.091 nan 8.380 nan 0.000 0.478 413 S N 0.943 116.639 115.700 -0.007 0.000 2.546 413 S HA 0.006 4.476 4.470 0.000 0.000 0.290 413 S C 1.290 175.888 174.600 -0.003 0.000 1.290 413 S CA -0.286 57.911 58.200 -0.005 0.000 1.069 413 S CB 0.417 63.614 63.200 -0.005 0.000 0.846 413 S HN 0.387 nan 8.310 nan 0.000 0.495 414 S N 2.236 117.935 115.700 -0.002 0.000 2.597 414 S HA 0.121 4.591 4.470 0.000 0.000 0.224 414 S C 0.775 175.375 174.600 -0.001 0.000 0.955 414 S CA 0.191 58.391 58.200 -0.001 0.000 0.933 414 S CB -0.230 62.969 63.200 -0.001 0.000 0.788 414 S HN 0.898 nan 8.310 nan 0.000 0.488 415 T N -0.256 114.298 114.554 -0.000 0.000 3.355 415 T HA 0.297 4.647 4.350 0.000 0.000 0.276 415 T C 0.420 175.122 174.700 0.003 0.000 1.003 415 T CA -0.122 61.978 62.100 0.000 0.000 0.943 415 T CB -0.300 68.567 68.868 -0.001 0.000 1.158 415 T HN 0.396 nan 8.240 nan 0.000 0.513 416 T N -1.257 113.299 114.554 0.004 0.000 2.788 416 T HA 0.714 5.064 4.350 0.000 0.000 0.287 416 T C 1.493 176.198 174.700 0.008 0.000 1.007 416 T CA -0.218 61.887 62.100 0.008 0.000 1.005 416 T CB 1.341 70.213 68.868 0.005 0.000 1.012 416 T HN 0.236 nan 8.240 nan 0.000 0.530 417 A N 0.358 123.186 122.820 0.014 0.000 1.942 417 A HA 0.315 4.635 4.320 0.000 0.000 0.209 417 A C 2.275 179.863 177.584 0.007 0.000 1.214 417 A CA 0.044 52.087 52.037 0.010 0.000 0.686 417 A CB -0.666 18.343 19.000 0.014 0.000 0.871 417 A HN 0.793 nan 8.150 nan 0.000 0.460 418 L N 0.407 121.636 121.223 0.009 0.000 2.156 418 L HA -0.032 4.308 4.340 0.000 0.000 0.208 418 L C 0.482 177.354 176.870 0.004 0.000 1.095 418 L CA 0.571 55.412 54.840 0.002 0.000 0.770 418 L CB -0.629 41.432 42.059 0.003 0.000 0.914 418 L HN 0.188 nan 8.230 nan 0.000 0.439 419 T N 0.550 115.108 114.554 0.006 0.000 2.817 419 T HA 0.303 4.653 4.350 0.000 0.000 0.295 419 T C 1.034 175.740 174.700 0.009 0.000 0.958 419 T CA 0.749 62.853 62.100 0.008 0.000 1.157 419 T CB 0.854 69.725 68.868 0.006 0.000 0.898 419 T HN 0.563 nan 8.240 nan 0.000 0.536 420 G N 3.093 111.901 108.800 0.013 0.000 2.157 420 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 420 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 420 G C 0.362 175.273 174.900 0.019 0.000 0.979 420 G CA 0.073 45.182 45.100 0.016 0.000 0.650 420 G HN 1.098 nan 8.290 nan 0.000 0.529 421 S N -0.388 115.322 115.700 0.016 0.000 2.617 421 S HA 0.577 5.047 4.470 0.000 0.000 0.269 421 S C 1.670 176.289 174.600 0.032 0.000 1.292 421 S CA 0.809 59.018 58.200 0.014 0.000 1.010 421 S CB 1.501 64.698 63.200 -0.006 0.000 0.944 421 S HN 1.269 nan 8.310 nan 0.000 0.536 422 T N -1.854 112.726 114.554 0.044 0.000 2.962 422 T HA -0.110 4.240 4.350 0.000 0.000 0.270 422 T C 1.362 176.136 174.700 0.123 0.000 1.088 422 T CA 1.249 63.406 62.100 0.095 0.000 1.127 422 T CB -0.574 68.369 68.868 0.124 0.000 0.883 422 T HN 0.796 nan 8.240 nan 0.000 0.493 423 E N 1.425 121.614 120.200 -0.018 0.000 2.072 423 E HA -0.200 4.150 4.350 0.000 0.000 0.191 423 E C 2.284 178.915 176.600 0.051 0.000 0.985 423 E CA 1.247 57.563 56.400 -0.140 0.000 0.801 423 E CB -0.175 29.331 29.700 -0.323 0.000 0.750 423 E HN 0.781 nan 8.360 nan 0.000 0.452 424 E N -0.777 119.443 120.200 0.034 0.000 2.150 424 E HA -0.108 4.242 4.350 0.000 0.000 0.193 424 E C 1.738 178.389 176.600 0.084 0.000 0.985 424 E CA 1.165 57.597 56.400 0.053 0.000 0.814 424 E CB -0.101 29.616 29.700 0.028 0.000 0.752 424 E HN 0.320 nan 8.360 nan 0.000 0.466 425 G N -0.312 108.546 108.800 0.098 0.000 2.838 425 G HA2 -0.062 3.898 3.960 0.000 0.000 0.210 425 G HA3 -0.062 3.898 3.960 0.000 0.000 0.210 425 G C 1.128 176.094 174.900 0.110 0.000 1.153 425 G CA 0.038 45.192 45.100 0.089 0.000 0.778 425 G HN 0.220 nan 8.290 nan 0.000 0.539 426 Q N -1.212 118.711 119.800 0.206 0.000 2.157 426 Q HA 0.310 4.650 4.340 0.000 0.000 0.235 426 Q C -0.504 175.517 176.000 0.034 0.000 0.803 426 Q CA -0.260 55.630 55.803 0.146 0.000 0.967 426 Q CB 1.071 29.921 28.738 0.187 0.000 1.150 426 Q HN 0.347 nan 8.270 nan 0.000 0.482 427 F N 0.000 119.973 119.950 0.038 0.000 2.286 427 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 427 F CA 0.000 58.040 58.000 0.066 0.000 1.383 427 F CB 0.000 39.061 39.000 0.102 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574