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 1gvq_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLTRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLW DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.623 176.600 0.038 0.000 1.382 3 E CA 0.000 56.432 56.400 0.053 0.000 0.976 3 E CB 0.000 29.780 29.700 0.133 0.000 0.812 4 K N 1.387 121.770 120.400 -0.028 0.000 2.477 4 K HA 0.130 4.447 4.320 -0.006 0.000 0.208 4 K C 1.129 177.647 176.600 -0.138 0.000 1.117 4 K CA -0.136 56.124 56.287 -0.044 0.000 1.039 4 K CB 0.603 33.078 32.500 -0.041 0.000 0.937 4 K HN 0.252 nan 8.250 nan 0.000 0.570 5 L N 0.599 121.642 121.223 -0.300 0.000 2.362 5 L HA 0.031 4.368 4.340 -0.006 0.000 0.219 5 L C 0.396 176.846 176.870 -0.699 0.000 1.134 5 L CA 1.684 56.186 54.840 -0.563 0.000 0.807 5 L CB -0.103 41.476 42.059 -0.801 0.000 0.927 5 L HN 0.026 nan 8.230 nan 0.000 0.447 6 F N -0.887 119.072 119.950 0.015 0.000 2.923 6 F HA 0.339 4.862 4.527 -0.006 0.000 0.314 6 F C 0.711 176.523 175.800 0.019 0.000 1.196 6 F CA -0.575 57.438 58.000 0.022 0.000 1.320 6 F CB -0.705 38.305 39.000 0.016 0.000 0.953 6 F HN -0.055 nan 8.300 nan 0.000 0.505 7 T N -2.524 112.079 114.554 0.083 0.000 2.885 7 T HA 0.594 4.940 4.350 -0.006 0.000 0.285 7 T C -2.899 171.831 174.700 0.049 0.000 1.019 7 T CA -2.899 59.240 62.100 0.064 0.000 1.010 7 T CB 2.352 71.238 68.868 0.031 0.000 1.022 7 T HN -0.266 nan 8.240 nan 0.000 0.466 8 P HA 0.348 nan 4.420 nan 0.000 0.267 8 P C -1.089 176.232 177.300 0.036 0.000 1.201 8 P CA -0.423 62.706 63.100 0.048 0.000 0.775 8 P CB 0.295 32.018 31.700 0.037 0.000 0.854 9 L N 1.456 122.709 121.223 0.049 0.000 2.543 9 L HA 0.393 4.729 4.340 -0.006 0.000 0.265 9 L C -0.958 175.944 176.870 0.052 0.000 0.945 9 L CA -0.702 54.164 54.840 0.044 0.000 0.869 9 L CB 1.740 43.829 42.059 0.050 0.000 1.294 9 L HN 0.050 nan 8.230 nan 0.000 0.405 10 K N 4.385 124.804 120.400 0.032 0.000 2.316 10 K HA 0.425 4.741 4.320 -0.006 0.000 0.289 10 K C -1.477 175.148 176.600 0.042 0.000 1.070 10 K CA -0.168 56.135 56.287 0.026 0.000 0.928 10 K CB 0.699 33.204 32.500 0.008 0.000 1.039 10 K HN 0.526 nan 8.250 nan 0.000 0.480 11 V N 4.895 124.838 119.914 0.048 0.000 2.284 11 V HA 0.301 4.418 4.120 -0.006 0.000 0.274 11 V C 0.990 177.112 176.094 0.046 0.000 1.023 11 V CA -0.036 62.313 62.300 0.081 0.000 0.808 11 V CB 0.223 32.102 31.823 0.095 0.000 1.035 11 V HN 1.103 nan 8.190 nan 0.000 0.445 12 G N 4.829 113.647 108.800 0.030 0.000 2.583 12 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.292 12 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.292 12 G C 1.093 175.959 174.900 -0.056 0.000 1.203 12 G CA 0.495 45.576 45.100 -0.032 0.000 0.987 12 G HN 1.442 nan 8.290 nan 0.000 0.554 13 A N -0.300 122.460 122.820 -0.099 0.000 2.209 13 A HA 0.483 4.799 4.320 -0.006 0.000 0.212 13 A C 1.476 179.025 177.584 -0.057 0.000 1.158 13 A CA 2.717 54.700 52.037 -0.090 0.000 0.742 13 A CB -0.831 18.086 19.000 -0.137 0.000 0.790 13 A HN 2.266 nan 8.150 nan 0.000 0.472 14 V N -4.985 114.901 119.914 -0.047 0.000 3.158 14 V HA 0.824 4.940 4.120 -0.006 0.000 0.315 14 V C -0.427 175.657 176.094 -0.017 0.000 1.148 14 V CA -0.611 61.669 62.300 -0.032 0.000 1.042 14 V CB 1.598 33.400 31.823 -0.036 0.000 1.101 14 V HN -0.035 nan 8.190 nan 0.000 0.448 15 T N 1.720 116.267 114.554 -0.012 0.000 2.840 15 T HA 0.782 5.129 4.350 -0.006 0.000 0.287 15 T C -0.220 174.485 174.700 0.010 0.000 0.991 15 T CA 0.134 62.237 62.100 0.005 0.000 0.964 15 T CB 1.200 70.071 68.868 0.006 0.000 0.954 15 T HN 1.327 nan 8.240 nan 0.000 0.438 16 A N 4.838 127.677 122.820 0.033 0.000 2.309 16 A HA 0.660 4.976 4.320 -0.006 0.000 0.298 16 A C -1.428 176.204 177.584 0.081 0.000 1.165 16 A CA -1.654 50.413 52.037 0.050 0.000 0.821 16 A CB 0.577 19.641 19.000 0.107 0.000 1.102 16 A HN 0.548 nan 8.150 nan 0.000 0.500 17 P HA -0.017 nan 4.420 nan 0.000 0.236 17 P C -0.349 177.024 177.300 0.121 0.000 1.177 17 P CA 0.841 63.993 63.100 0.086 0.000 0.773 17 P CB -0.090 31.654 31.700 0.073 0.000 0.878 18 N N -1.688 117.107 118.700 0.157 0.000 2.934 18 N HA 0.303 5.039 4.740 -0.006 0.000 0.253 18 N C -0.288 175.327 175.510 0.174 0.000 1.466 18 N CA -0.976 52.173 53.050 0.164 0.000 0.858 18 N CB 0.508 39.143 38.487 0.246 0.000 1.459 18 N HN -0.419 nan 8.380 nan 0.000 0.532 19 R N -0.476 120.028 120.500 0.007 0.000 2.507 19 R HA 0.370 4.706 4.340 -0.006 0.000 0.298 19 R C -0.633 175.513 176.300 -0.256 0.000 0.999 19 R CA -0.218 55.754 56.100 -0.213 0.000 1.082 19 R CB 0.326 30.432 30.300 -0.324 0.000 1.246 19 R HN 0.349 nan 8.270 nan 0.000 0.553 20 V N 2.994 122.979 119.914 0.118 0.000 2.304 20 V HA 0.244 4.360 4.120 -0.006 0.000 0.262 20 V C -0.438 176.012 176.094 0.593 0.000 1.061 20 V CA -0.332 62.160 62.300 0.321 0.000 0.872 20 V CB -0.051 31.973 31.823 0.336 0.000 1.077 20 V HN 0.070 nan 8.190 nan 0.000 0.480 21 F N 3.505 123.525 119.950 0.117 0.000 2.378 21 F HA 0.539 5.063 4.527 -0.006 0.000 0.325 21 F C 0.402 176.252 175.800 0.083 0.000 1.097 21 F CA -1.943 56.060 58.000 0.004 0.000 1.079 21 F CB 1.513 40.388 39.000 -0.208 0.000 1.240 21 F HN 0.315 nan 8.300 nan 0.000 0.519 22 M N 2.492 122.061 119.600 -0.052 0.000 2.061 22 M HA 0.575 5.052 4.480 -0.006 0.000 0.346 22 M C -0.350 175.911 176.300 -0.065 0.000 1.112 22 M CA -0.503 54.596 55.300 -0.336 0.000 1.021 22 M CB 0.516 32.568 32.600 -0.914 0.000 1.530 22 M HN 0.667 nan 8.290 nan 0.000 0.437 23 A N 6.715 129.581 122.820 0.078 0.000 2.492 23 A HA 0.430 4.746 4.320 -0.006 0.000 0.236 23 A C -2.543 175.075 177.584 0.057 0.000 1.078 23 A CA -0.957 51.144 52.037 0.106 0.000 0.773 23 A CB -0.758 18.321 19.000 0.131 0.000 1.023 23 A HN 0.607 nan 8.150 nan 0.000 0.504 24 P HA 0.331 nan 4.420 nan 0.000 0.267 24 P C -1.126 176.179 177.300 0.009 0.000 1.209 24 P CA 0.533 63.624 63.100 -0.015 0.000 0.763 24 P CB 0.255 31.877 31.700 -0.130 0.000 0.816 25 L N 3.146 124.397 121.223 0.047 0.000 2.415 25 L HA 0.287 4.623 4.340 -0.006 0.000 0.268 25 L C 0.214 177.103 176.870 0.031 0.000 0.984 25 L CA -0.422 54.437 54.840 0.032 0.000 0.853 25 L CB 1.615 43.692 42.059 0.030 0.000 1.215 25 L HN 0.173 nan 8.230 nan 0.000 0.419 26 T N 3.142 117.702 114.554 0.011 0.000 2.817 26 T HA 0.150 4.496 4.350 -0.006 0.000 0.295 26 T C 1.007 175.752 174.700 0.075 0.000 0.958 26 T CA -0.128 61.993 62.100 0.035 0.000 1.157 26 T CB 0.503 69.396 68.868 0.040 0.000 0.898 26 T HN 0.417 nan 8.240 nan 0.000 0.536 27 R N 2.153 122.677 120.500 0.040 0.000 2.446 27 R HA 0.255 4.591 4.340 -0.006 0.000 0.254 27 R C 0.743 177.044 176.300 0.002 0.000 0.918 27 R CA -0.220 55.852 56.100 -0.046 0.000 1.069 27 R CB -0.375 29.809 30.300 -0.193 0.000 1.194 27 R HN 0.713 nan 8.270 nan 0.000 0.534 28 L N 1.657 122.923 121.223 0.072 0.000 3.739 28 L HA -0.285 4.051 4.340 -0.006 0.000 0.442 28 L C 0.331 177.191 176.870 -0.017 0.000 1.241 28 L CA 0.627 55.520 54.840 0.088 0.000 0.819 28 L CB -1.160 41.018 42.059 0.197 0.000 1.679 28 L HN 0.126 nan 8.230 nan 0.000 0.889 29 R N -1.296 119.132 120.500 -0.120 0.000 2.577 29 R HA 0.256 4.592 4.340 -0.006 0.000 0.344 29 R C 0.624 176.848 176.300 -0.128 0.000 1.037 29 R CA -0.206 55.778 56.100 -0.193 0.000 1.102 29 R CB 0.848 30.872 30.300 -0.460 0.000 1.313 29 R HN 0.245 nan 8.270 nan 0.000 0.561 30 S N 0.900 116.563 115.700 -0.063 0.000 2.603 30 S HA 0.270 4.736 4.470 -0.006 0.000 0.268 30 S C 0.555 175.131 174.600 -0.039 0.000 1.317 30 S CA -0.350 57.817 58.200 -0.054 0.000 1.012 30 S CB 1.046 64.235 63.200 -0.018 0.000 0.926 30 S HN 0.147 nan 8.310 nan 0.000 0.539 31 I N 1.972 122.513 120.570 -0.048 0.000 2.529 31 I HA 0.164 4.330 4.170 -0.006 0.000 0.284 31 I C 0.542 176.652 176.117 -0.012 0.000 1.082 31 I CA 0.359 61.640 61.300 -0.032 0.000 1.406 31 I CB 0.517 38.493 38.000 -0.040 0.000 1.405 31 I HN 0.571 nan 8.210 nan 0.000 0.548 32 E N 6.769 126.968 120.200 -0.002 0.000 2.248 32 E HA 0.420 4.767 4.350 -0.006 0.000 0.267 32 E C -2.197 174.406 176.600 0.006 0.000 0.877 32 E CA -1.704 54.703 56.400 0.011 0.000 0.759 32 E CB 1.797 31.510 29.700 0.022 0.000 1.182 32 E HN 0.448 nan 8.360 nan 0.000 0.418 33 P HA 0.226 nan 4.420 nan 0.000 0.274 33 P C 0.491 177.799 177.300 0.013 0.000 1.237 33 P CA 0.003 63.113 63.100 0.017 0.000 0.793 33 P CB 1.032 32.743 31.700 0.017 0.000 0.977 34 G N 0.442 109.257 108.800 0.025 0.000 2.232 34 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.226 34 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.226 34 G C 0.037 174.939 174.900 0.003 0.000 0.996 34 G CA 0.140 45.249 45.100 0.015 0.000 0.626 34 G HN 0.612 nan 8.290 nan 0.000 0.509 35 D N 0.070 120.480 120.400 0.018 0.000 2.697 35 D HA -0.176 4.460 4.640 -0.006 0.000 0.235 35 D C 0.613 176.896 176.300 -0.028 0.000 1.167 35 D CA 1.617 55.633 54.000 0.026 0.000 0.656 35 D CB -1.546 39.303 40.800 0.082 0.000 1.025 35 D HN 0.798 nan 8.370 nan 0.000 0.419 36 I N -0.362 120.170 120.570 -0.062 0.000 2.353 36 I HA 0.260 4.427 4.170 -0.006 0.000 0.293 36 I C -1.985 174.014 176.117 -0.196 0.000 0.992 36 I CA -2.069 59.154 61.300 -0.127 0.000 1.268 36 I CB 1.058 38.999 38.000 -0.097 0.000 1.387 36 I HN -0.323 nan 8.210 nan 0.000 0.478 37 P HA 0.065 nan 4.420 nan 0.000 0.269 37 P C -0.339 176.801 177.300 -0.268 0.000 1.215 37 P CA -0.047 62.761 63.100 -0.488 0.000 0.780 37 P CB 0.598 31.651 31.700 -1.079 0.000 0.898 38 T N -0.844 113.611 114.554 -0.166 0.000 2.940 38 T HA 0.475 4.821 4.350 -0.006 0.000 0.288 38 T C -2.193 172.492 174.700 -0.025 0.000 1.045 38 T CA -2.255 59.797 62.100 -0.080 0.000 1.018 38 T CB 1.186 70.024 68.868 -0.050 0.000 1.151 38 T HN 0.040 nan 8.240 nan 0.000 0.529 39 P HA 0.019 nan 4.420 nan 0.000 0.218 39 P C 1.658 178.997 177.300 0.066 0.000 1.149 39 P CA 0.194 63.308 63.100 0.024 0.000 0.817 39 P CB -0.013 31.695 31.700 0.015 0.000 0.785 40 L N -1.320 119.949 121.223 0.077 0.000 2.046 40 L HA -0.132 4.205 4.340 -0.006 0.000 0.208 40 L C 2.210 179.227 176.870 0.245 0.000 1.077 40 L CA 1.982 56.908 54.840 0.144 0.000 0.747 40 L CB -1.061 41.077 42.059 0.131 0.000 0.896 40 L HN -0.103 nan 8.230 nan 0.000 0.432 41 M N -0.920 118.820 119.600 0.234 0.000 2.159 41 M HA -0.110 4.366 4.480 -0.006 0.000 0.263 41 M C 2.146 178.647 176.300 0.335 0.000 1.063 41 M CA 1.699 57.188 55.300 0.314 0.000 1.110 41 M CB -0.981 31.744 32.600 0.209 0.000 1.374 41 M HN 0.466 nan 8.290 nan 0.000 0.411 42 G N -0.002 108.940 108.800 0.235 0.000 2.440 42 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.218 42 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.218 42 G C 1.297 176.302 174.900 0.176 0.000 1.154 42 G CA 1.232 46.465 45.100 0.222 0.000 0.767 42 G HN 0.580 nan 8.290 nan 0.000 0.552 43 E N -0.590 119.684 120.200 0.124 0.000 2.058 43 E HA -0.250 4.097 4.350 -0.006 0.000 0.194 43 E C 2.100 178.724 176.600 0.040 0.000 0.997 43 E CA 1.188 57.632 56.400 0.074 0.000 0.801 43 E CB -0.432 29.308 29.700 0.067 0.000 0.746 43 E HN 0.512 nan 8.360 nan 0.000 0.450 44 Y N 0.054 120.247 120.300 -0.179 0.000 2.128 44 Y HA -0.304 4.242 4.550 -0.006 0.000 0.284 44 Y C 1.720 177.440 175.900 -0.300 0.000 1.154 44 Y CA 2.119 59.957 58.100 -0.437 0.000 1.149 44 Y CB -0.545 37.324 38.460 -0.985 0.000 0.976 44 Y HN 0.135 nan 8.280 nan 0.000 0.505 45 Y N 0.087 120.319 120.300 -0.115 0.000 2.314 45 Y HA -0.091 4.455 4.550 -0.007 0.000 0.293 45 Y C 2.813 178.614 175.900 -0.164 0.000 1.129 45 Y CA 1.628 59.605 58.100 -0.206 0.000 1.201 45 Y CB -0.637 37.827 38.460 0.007 0.000 0.999 45 Y HN 0.082 nan 8.280 nan 0.000 0.541 46 R N 0.443 120.979 120.500 0.060 0.000 2.096 46 R HA -0.184 4.152 4.340 -0.006 0.000 0.235 46 R C 1.957 178.246 176.300 -0.019 0.000 1.127 46 R CA 1.612 57.724 56.100 0.019 0.000 0.968 46 R CB -0.146 30.172 30.300 0.029 0.000 0.861 46 R HN 0.410 nan 8.270 nan 0.000 0.440 47 Q N -0.359 119.408 119.800 -0.054 0.000 2.226 47 Q HA -0.134 4.202 4.340 -0.006 0.000 0.204 47 Q C 1.133 177.103 176.000 -0.050 0.000 0.975 47 Q CA 1.223 56.995 55.803 -0.052 0.000 0.866 47 Q CB 0.130 28.829 28.738 -0.066 0.000 0.915 47 Q HN 0.290 nan 8.270 nan 0.000 0.440 48 R N -0.500 119.941 120.500 -0.099 0.000 2.507 48 R HA 0.265 4.601 4.340 -0.006 0.000 0.298 48 R C 1.228 177.507 176.300 -0.035 0.000 0.999 48 R CA 0.115 56.182 56.100 -0.055 0.000 1.082 48 R CB 0.479 30.646 30.300 -0.220 0.000 1.246 48 R HN 0.071 nan 8.270 nan 0.000 0.553 49 A N 0.909 123.718 122.820 -0.018 0.000 2.216 49 A HA -0.105 4.211 4.320 -0.006 0.000 0.214 49 A C 1.951 179.546 177.584 0.018 0.000 1.160 49 A CA 1.285 53.315 52.037 -0.011 0.000 0.725 49 A CB -0.173 18.825 19.000 -0.003 0.000 0.784 49 A HN 0.344 nan 8.150 nan 0.000 0.472 50 S N -0.322 115.410 115.700 0.052 0.000 2.561 50 S HA 0.433 4.899 4.470 -0.006 0.000 0.225 50 S C 1.003 175.676 174.600 0.121 0.000 0.977 50 S CA 0.261 58.507 58.200 0.077 0.000 0.926 50 S CB -0.643 62.603 63.200 0.076 0.000 0.769 50 S HN 0.840 nan 8.310 nan 0.000 0.533 51 A N 1.297 124.194 122.820 0.128 0.000 2.520 51 A HA 0.550 4.866 4.320 -0.006 0.000 0.235 51 A C 1.630 179.264 177.584 0.083 0.000 1.065 51 A CA 0.093 52.231 52.037 0.169 0.000 0.764 51 A CB -0.440 18.530 19.000 -0.051 0.000 1.002 51 A HN 0.410 nan 8.150 nan 0.000 0.502 52 G N 0.385 109.294 108.800 0.182 0.000 2.469 52 G HA2 0.131 4.087 3.960 -0.006 0.000 0.219 52 G HA3 0.131 4.087 3.960 -0.006 0.000 0.219 52 G C 0.335 175.094 174.900 -0.236 0.000 1.150 52 G CA 1.705 46.885 45.100 0.132 0.000 0.763 52 G HN 1.229 nan 8.290 nan 0.000 0.561 53 L N -0.814 120.083 121.223 -0.543 0.000 2.565 53 L HA 0.560 4.896 4.340 -0.006 0.000 0.261 53 L C -1.391 175.177 176.870 -0.503 0.000 0.932 53 L CA -0.784 53.631 54.840 -0.709 0.000 0.878 53 L CB 1.889 43.147 42.059 -1.336 0.000 1.333 53 L HN 0.014 nan 8.230 nan 0.000 0.409 54 I N 5.646 126.024 120.570 -0.320 0.000 2.331 54 I HA 0.421 4.588 4.170 -0.006 0.000 0.292 54 I C -0.474 175.529 176.117 -0.190 0.000 0.998 54 I CA -0.390 60.763 61.300 -0.244 0.000 1.267 54 I CB 1.319 39.221 38.000 -0.164 0.000 1.386 54 I HN 0.486 nan 8.210 nan 0.000 0.476 55 I N 5.904 126.389 120.570 -0.142 0.000 2.330 55 I HA 0.185 4.351 4.170 -0.006 0.000 0.289 55 I C 0.728 176.820 176.117 -0.042 0.000 1.001 55 I CA -0.349 60.896 61.300 -0.093 0.000 1.193 55 I CB 1.597 39.577 38.000 -0.033 0.000 1.345 55 I HN 0.627 nan 8.210 nan 0.000 0.461 56 S N 5.377 121.020 115.700 -0.096 0.000 2.596 56 S HA 0.123 4.590 4.470 -0.006 0.000 0.260 56 S C 0.213 174.836 174.600 0.039 0.000 1.336 56 S CA -0.692 57.509 58.200 0.002 0.000 0.993 56 S CB 0.616 63.685 63.200 -0.218 0.000 0.923 56 S HN 0.686 nan 8.310 nan 0.000 0.567 57 E N 0.695 121.026 120.200 0.219 0.000 2.418 57 E HA 0.353 4.700 4.350 -0.006 0.000 0.261 57 E C 0.193 176.680 176.600 -0.189 0.000 1.070 57 E CA -0.475 55.959 56.400 0.057 0.000 0.931 57 E CB 0.259 30.070 29.700 0.184 0.000 0.954 57 E HN 0.830 nan 8.360 nan 0.000 0.439 58 A N 2.858 125.371 122.820 -0.511 0.000 2.567 58 A HA 0.154 4.470 4.320 -0.006 0.000 0.240 58 A C -0.155 176.940 177.584 -0.815 0.000 1.053 58 A CA 0.239 51.645 52.037 -1.051 0.000 0.755 58 A CB -0.033 17.558 19.000 -2.349 0.000 0.978 58 A HN 0.591 nan 8.150 nan 0.000 0.507 59 T N 3.297 117.536 114.554 -0.526 0.000 2.848 59 T HA 0.427 4.773 4.350 -0.006 0.000 0.285 59 T C -0.365 174.494 174.700 0.265 0.000 0.995 59 T CA -0.370 61.723 62.100 -0.013 0.000 0.970 59 T CB 1.330 70.179 68.868 -0.031 0.000 0.976 59 T HN 0.701 nan 8.240 nan 0.000 0.441 60 Q N 1.881 121.957 119.800 0.460 0.000 2.337 60 Q HA 0.224 4.561 4.340 -0.006 0.000 0.270 60 Q C 1.461 177.618 176.000 0.261 0.000 1.002 60 Q CA -0.003 56.039 55.803 0.398 0.000 0.888 60 Q CB 0.349 29.287 28.738 0.333 0.000 1.222 60 Q HN 0.770 nan 8.270 nan 0.000 0.400 61 I N -1.592 119.022 120.570 0.073 0.000 3.419 61 I HA 0.166 4.333 4.170 -0.006 0.000 0.286 61 I C 0.214 176.307 176.117 -0.040 0.000 1.268 61 I CA 0.013 61.291 61.300 -0.036 0.000 1.414 61 I CB 0.154 37.950 38.000 -0.339 0.000 1.074 61 I HN 0.446 nan 8.210 nan 0.000 0.457 62 S N -0.515 115.105 115.700 -0.133 0.000 2.636 62 S HA 0.678 5.145 4.470 -0.006 0.000 0.266 62 S C 0.421 174.565 174.600 -0.761 0.000 1.147 62 S CA -0.307 57.581 58.200 -0.520 0.000 0.815 62 S CB 1.291 64.294 63.200 -0.328 0.000 1.119 62 S HN 0.088 nan 8.310 nan 0.000 0.470 63 A N 0.520 122.796 122.820 -0.907 0.000 1.930 63 A HA -0.026 4.290 4.320 -0.006 0.000 0.217 63 A C 2.081 179.511 177.584 -0.256 0.000 1.175 63 A CA 1.740 53.517 52.037 -0.432 0.000 0.627 63 A CB -1.099 17.751 19.000 -0.248 0.000 0.815 63 A HN 0.871 nan 8.150 nan 0.000 0.443 64 Q N -0.438 119.198 119.800 -0.273 0.000 2.170 64 Q HA -0.123 4.213 4.340 -0.006 0.000 0.203 64 Q C 2.030 177.761 176.000 -0.450 0.000 0.976 64 Q CA 1.284 56.952 55.803 -0.227 0.000 0.858 64 Q CB -0.299 28.374 28.738 -0.107 0.000 0.907 64 Q HN 0.615 nan 8.270 nan 0.000 0.433 65 A N 1.068 123.481 122.820 -0.678 0.000 2.121 65 A HA -0.101 4.215 4.320 -0.006 0.000 0.218 65 A C 1.080 178.326 177.584 -0.563 0.000 1.154 65 A CA 0.417 51.846 52.037 -1.013 0.000 0.679 65 A CB -0.318 18.272 19.000 -0.682 0.000 0.795 65 A HN 0.272 nan 8.150 nan 0.000 0.458 66 K N -0.085 120.139 120.400 -0.294 0.000 2.484 66 K HA 0.217 4.533 4.320 -0.006 0.000 0.280 66 K C 0.894 177.404 176.600 -0.150 0.000 1.013 66 K CA 0.645 56.850 56.287 -0.136 0.000 1.029 66 K CB 0.248 32.743 32.500 -0.009 0.000 0.902 66 K HN 0.163 nan 8.250 nan 0.000 0.481 67 G N 3.319 112.055 108.800 -0.106 0.000 2.797 67 G HA2 0.093 4.049 3.960 -0.006 0.000 0.209 67 G HA3 0.093 4.049 3.960 -0.006 0.000 0.209 67 G C -0.964 173.861 174.900 -0.124 0.000 1.080 67 G CA -0.007 45.019 45.100 -0.123 0.000 0.897 67 G HN 0.517 nan 8.290 nan 0.000 0.641 68 Y N 0.609 120.916 120.300 0.012 0.000 2.442 68 Y HA 0.693 5.239 4.550 -0.006 0.000 0.344 68 Y C 0.269 176.225 175.900 0.093 0.000 0.976 68 Y CA -1.603 56.548 58.100 0.085 0.000 1.040 68 Y CB 1.996 40.565 38.460 0.182 0.000 1.228 68 Y HN 0.122 nan 8.280 nan 0.000 0.451 69 A N 1.359 124.300 122.820 0.201 0.000 2.409 69 A HA 0.514 4.830 4.320 -0.006 0.000 0.267 69 A C 1.197 178.876 177.584 0.159 0.000 1.127 69 A CA 0.720 52.840 52.037 0.138 0.000 0.795 69 A CB -0.692 18.354 19.000 0.076 0.000 1.061 69 A HN 1.585 nan 8.150 nan 0.000 0.502 70 G N 0.848 109.726 108.800 0.130 0.000 2.213 70 G HA2 0.169 4.125 3.960 -0.006 0.000 0.226 70 G HA3 0.169 4.125 3.960 -0.006 0.000 0.226 70 G C 0.551 175.527 174.900 0.127 0.000 0.992 70 G CA 0.168 45.329 45.100 0.102 0.000 0.632 70 G HN 2.100 nan 8.290 nan 0.000 0.511 71 A N 2.038 124.981 122.820 0.205 0.000 2.401 71 A HA 0.710 5.027 4.320 -0.006 0.000 0.259 71 A C -1.322 176.398 177.584 0.226 0.000 1.103 71 A CA -0.658 51.529 52.037 0.250 0.000 0.789 71 A CB 0.639 19.895 19.000 0.426 0.000 1.035 71 A HN 0.271 nan 8.150 nan 0.000 0.491 72 P HA 0.399 nan 4.420 nan 0.000 0.276 72 P C 0.097 177.580 177.300 0.305 0.000 1.244 72 P CA 0.044 63.276 63.100 0.220 0.000 0.801 72 P CB 1.498 33.343 31.700 0.242 0.000 1.006 73 G N 0.409 109.344 108.800 0.226 0.000 2.568 73 G HA2 0.566 4.522 3.960 -0.006 0.000 0.313 73 G HA3 0.566 4.522 3.960 -0.006 0.000 0.313 73 G C -0.994 174.035 174.900 0.216 0.000 1.227 73 G CA -0.769 44.430 45.100 0.165 0.000 0.979 73 G HN 0.535 nan 8.290 nan 0.000 0.486 74 L N 1.247 122.554 121.223 0.140 0.000 3.193 74 L HA 0.330 4.666 4.340 -0.006 0.000 0.305 74 L C -0.827 176.106 176.870 0.104 0.000 1.299 74 L CA -0.559 54.374 54.840 0.156 0.000 0.904 74 L CB -0.049 42.037 42.059 0.044 0.000 1.331 74 L HN 0.833 nan 8.230 nan 0.000 0.588 75 H N -1.570 117.569 119.070 0.115 0.000 3.108 75 H HA 0.702 5.257 4.556 -0.002 0.000 0.329 75 H C -0.658 174.711 175.328 0.068 0.000 0.978 75 H CA -0.477 55.610 56.048 0.065 0.000 1.413 75 H CB 1.353 31.134 29.762 0.031 0.000 1.670 75 H HN 0.131 nan 8.280 nan 0.000 0.512 76 S N 2.028 117.762 115.700 0.056 0.000 3.002 76 S HA -0.064 4.402 4.470 -0.006 0.000 0.244 76 S C -2.666 171.948 174.600 0.025 0.000 0.572 76 S CA -0.605 57.620 58.200 0.040 0.000 1.082 76 S CB -0.783 62.411 63.200 -0.011 0.000 1.172 76 S HN 0.423 nan 8.310 nan 0.000 0.602 77 P HA -0.087 nan 4.420 nan 0.000 0.215 77 P C 1.348 178.659 177.300 0.019 0.000 1.157 77 P CA 2.053 65.169 63.100 0.026 0.000 0.874 77 P CB -0.042 31.671 31.700 0.021 0.000 0.790 78 E N -0.529 119.674 120.200 0.005 0.000 2.085 78 E HA -0.211 4.136 4.350 -0.006 0.000 0.194 78 E C 2.155 178.745 176.600 -0.017 0.000 0.994 78 E CA 1.307 57.701 56.400 -0.009 0.000 0.801 78 E CB -0.816 28.873 29.700 -0.019 0.000 0.743 78 E HN 0.400 nan 8.360 nan 0.000 0.453 79 Q N -0.066 119.725 119.800 -0.016 0.000 2.046 79 Q HA -0.083 4.253 4.340 -0.006 0.000 0.200 79 Q C 2.293 178.381 176.000 0.147 0.000 0.975 79 Q CA 1.151 56.958 55.803 0.006 0.000 0.836 79 Q CB -0.159 28.582 28.738 0.005 0.000 0.896 79 Q HN 0.317 nan 8.270 nan 0.000 0.428 80 I N 0.649 121.312 120.570 0.155 0.000 2.163 80 I HA -0.313 3.854 4.170 -0.006 0.000 0.243 80 I C 2.417 178.616 176.117 0.136 0.000 1.085 80 I CA 1.076 62.489 61.300 0.188 0.000 1.347 80 I CB -0.449 37.615 38.000 0.106 0.000 1.044 80 I HN 0.192 nan 8.210 nan 0.000 0.408 81 A N 0.641 123.500 122.820 0.065 0.000 1.933 81 A HA -0.160 4.157 4.320 -0.006 0.000 0.218 81 A C 2.521 180.116 177.584 0.018 0.000 1.175 81 A CA 1.901 53.957 52.037 0.032 0.000 0.628 81 A CB -0.762 18.245 19.000 0.011 0.000 0.814 81 A HN 0.455 nan 8.150 nan 0.000 0.444 82 A N -1.459 121.354 122.820 -0.013 0.000 1.873 82 A HA -0.121 4.195 4.320 -0.006 0.000 0.215 82 A C 2.015 179.561 177.584 -0.063 0.000 1.186 82 A CA 1.213 53.197 52.037 -0.088 0.000 0.616 82 A CB -0.923 17.957 19.000 -0.200 0.000 0.823 82 A HN 0.741 nan 8.150 nan 0.000 0.442 83 W N 0.250 121.546 121.300 -0.007 0.000 2.374 83 W HA -0.099 4.556 4.660 -0.008 0.000 0.288 83 W C 2.299 178.707 176.519 -0.185 0.000 1.218 83 W CA 1.272 58.586 57.345 -0.052 0.000 1.245 83 W CB 0.038 29.536 29.460 0.063 0.000 1.126 83 W HN 0.247 nan 8.180 nan 0.000 0.545 84 K N 0.514 120.972 120.400 0.096 0.000 2.103 84 K HA -0.203 4.113 4.320 -0.006 0.000 0.207 84 K C 1.762 178.343 176.600 -0.033 0.000 1.048 84 K CA 1.542 57.822 56.287 -0.013 0.000 0.930 84 K CB -0.246 32.257 32.500 0.006 0.000 0.716 84 K HN 0.175 nan 8.250 nan 0.000 0.444 85 K N 0.436 120.830 120.400 -0.010 0.000 2.155 85 K HA -0.037 4.279 4.320 -0.006 0.000 0.203 85 K C 2.083 178.671 176.600 -0.020 0.000 1.052 85 K CA 0.936 57.214 56.287 -0.014 0.000 0.948 85 K CB -0.011 32.483 32.500 -0.010 0.000 0.728 85 K HN 0.130 nan 8.250 nan 0.000 0.448 86 I N 1.352 121.919 120.570 -0.004 0.000 2.233 86 I HA -0.246 3.920 4.170 -0.006 0.000 0.243 86 I C 2.649 178.701 176.117 -0.109 0.000 1.093 86 I CA 1.558 62.870 61.300 0.020 0.000 1.380 86 I CB -0.682 37.409 38.000 0.151 0.000 1.067 86 I HN 0.313 nan 8.210 nan 0.000 0.413 87 T N -0.644 113.758 114.554 -0.253 0.000 2.821 87 T HA -0.077 4.269 4.350 -0.006 0.000 0.267 87 T C 1.987 176.431 174.700 -0.427 0.000 1.046 87 T CA 0.967 62.765 62.100 -0.503 0.000 1.139 87 T CB -0.436 68.038 68.868 -0.657 0.000 0.871 87 T HN 0.323 nan 8.240 nan 0.000 0.454 88 A N 1.800 124.517 122.820 -0.171 0.000 1.933 88 A HA 0.260 4.577 4.320 -0.006 0.000 0.218 88 A C 2.712 180.277 177.584 -0.033 0.000 1.175 88 A CA 1.615 53.628 52.037 -0.040 0.000 0.628 88 A CB -1.587 17.408 19.000 -0.008 0.000 0.814 88 A HN 0.614 nan 8.150 nan 0.000 0.444 89 G N -0.519 108.251 108.800 -0.050 0.000 2.421 89 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.216 89 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.216 89 G C 1.515 176.397 174.900 -0.030 0.000 1.171 89 G CA 1.235 46.325 45.100 -0.018 0.000 0.775 89 G HN 0.308 nan 8.290 nan 0.000 0.543 90 V N 0.505 120.359 119.914 -0.099 0.000 2.295 90 V HA -0.218 3.898 4.120 -0.006 0.000 0.246 90 V C 2.408 178.478 176.094 -0.041 0.000 1.049 90 V CA 2.231 64.466 62.300 -0.109 0.000 1.024 90 V CB -0.880 30.809 31.823 -0.224 0.000 0.648 90 V HN 0.554 nan 8.190 nan 0.000 0.447 91 H N -0.241 118.808 119.070 -0.034 0.000 2.457 91 H HA -0.022 4.531 4.556 -0.006 0.000 0.294 91 H C 2.261 177.579 175.328 -0.017 0.000 1.064 91 H CA 0.878 56.908 56.048 -0.029 0.000 1.330 91 H CB -0.049 29.692 29.762 -0.035 0.000 1.395 91 H HN 0.473 nan 8.280 nan 0.000 0.541 92 A N 0.884 123.762 122.820 0.097 0.000 2.015 92 A HA -0.127 4.189 4.320 -0.006 0.000 0.219 92 A C 1.728 179.337 177.584 0.041 0.000 1.163 92 A CA 1.254 53.324 52.037 0.055 0.000 0.646 92 A CB 0.095 19.116 19.000 0.034 0.000 0.806 92 A HN 0.266 nan 8.150 nan 0.000 0.448 93 E N -0.619 119.605 120.200 0.039 0.000 2.444 93 E HA 0.076 4.423 4.350 -0.006 0.000 0.191 93 E C -0.310 176.311 176.600 0.036 0.000 1.041 93 E CA 0.374 56.792 56.400 0.029 0.000 0.883 93 E CB -0.038 29.673 29.700 0.019 0.000 1.024 93 E HN 0.507 nan 8.360 nan 0.000 0.470 94 D N -0.056 120.377 120.400 0.053 0.000 2.907 94 D HA -0.131 4.505 4.640 -0.006 0.000 0.226 94 D C 0.305 176.640 176.300 0.059 0.000 1.141 94 D CA 1.119 55.151 54.000 0.052 0.000 0.779 94 D CB -1.030 39.788 40.800 0.030 0.000 1.095 94 D HN 0.333 nan 8.370 nan 0.000 0.430 95 G N -0.374 108.472 108.800 0.076 0.000 2.531 95 G HA2 0.771 4.728 3.960 -0.006 0.000 0.313 95 G HA3 0.771 4.728 3.960 -0.006 0.000 0.313 95 G C -0.413 174.549 174.900 0.103 0.000 1.238 95 G CA -0.829 44.301 45.100 0.049 0.000 0.994 95 G HN 0.183 nan 8.290 nan 0.000 0.493 96 R N -1.007 119.505 120.500 0.020 0.000 2.621 96 R HA 0.612 4.948 4.340 -0.006 0.000 0.292 96 R C -1.090 175.177 176.300 -0.055 0.000 0.969 96 R CA -0.550 55.571 56.100 0.036 0.000 0.887 96 R CB 2.534 32.815 30.300 -0.032 0.000 1.180 96 R HN 0.456 nan 8.270 nan 0.000 0.450 97 I N 1.220 121.779 120.570 -0.017 0.000 2.533 97 I HA 0.688 4.854 4.170 -0.006 0.000 0.290 97 I C -1.280 174.893 176.117 0.093 0.000 1.056 97 I CA -0.602 60.674 61.300 -0.040 0.000 1.057 97 I CB 1.789 39.716 38.000 -0.122 0.000 1.240 97 I HN 0.796 nan 8.210 nan 0.000 0.423 98 A N 6.536 129.357 122.820 0.001 0.000 2.337 98 A HA 0.681 4.997 4.320 -0.006 0.000 0.329 98 A C -1.317 176.111 177.584 -0.259 0.000 1.146 98 A CA -0.555 51.458 52.037 -0.041 0.000 0.800 98 A CB 1.791 20.774 19.000 -0.029 0.000 1.220 98 A HN 0.580 nan 8.150 nan 0.000 0.472 99 V N 2.593 122.126 119.914 -0.634 0.000 2.407 99 V HA 0.375 4.491 4.120 -0.006 0.000 0.278 99 V C 0.099 175.869 176.094 -0.540 0.000 1.037 99 V CA -0.399 61.288 62.300 -1.021 0.000 0.900 99 V CB 1.306 31.878 31.823 -2.085 0.000 0.983 99 V HN 0.964 nan 8.190 nan 0.000 0.459 100 Q N 5.954 125.507 119.800 -0.412 0.000 2.296 100 Q HA 0.483 4.819 4.340 -0.006 0.000 0.257 100 Q C -1.424 174.428 176.000 -0.247 0.000 0.942 100 Q CA -0.457 55.183 55.803 -0.271 0.000 0.939 100 Q CB 1.127 29.699 28.738 -0.277 0.000 1.198 100 Q HN 0.796 nan 8.270 nan 0.000 0.429 101 L N 5.696 126.875 121.223 -0.074 0.000 2.307 101 L HA 0.617 4.953 4.340 -0.006 0.000 0.284 101 L C -0.646 176.441 176.870 0.361 0.000 1.023 101 L CA -0.880 54.008 54.840 0.080 0.000 0.810 101 L CB 0.732 42.863 42.059 0.120 0.000 1.231 101 L HN 0.693 nan 8.230 nan 0.000 0.423 102 W N 2.386 123.753 121.300 0.111 0.000 3.047 102 W HA 0.513 5.172 4.660 -0.001 0.000 0.341 102 W C -1.665 174.866 176.519 0.019 0.000 1.225 102 W CA -1.098 56.334 57.345 0.145 0.000 1.150 102 W CB 0.620 30.091 29.460 0.019 0.000 1.470 102 W HN 0.419 nan 8.180 nan 0.000 0.578 103 H N 1.553 120.671 119.070 0.080 0.000 2.924 103 H HA 0.232 4.782 4.556 -0.010 0.000 0.333 103 H C 0.868 176.073 175.328 -0.205 0.000 0.979 103 H CA 0.385 56.334 56.048 -0.164 0.000 1.326 103 H CB 1.962 31.685 29.762 -0.065 0.000 1.600 103 H HN 0.587 nan 8.280 nan 0.000 0.520 104 T N 1.320 115.668 114.554 -0.342 0.000 3.007 104 T HA 0.118 4.464 4.350 -0.006 0.000 0.270 104 T C 1.419 176.249 174.700 0.217 0.000 1.107 104 T CA 0.783 62.778 62.100 -0.174 0.000 1.118 104 T CB -0.044 68.573 68.868 -0.417 0.000 0.889 104 T HN 0.847 nan 8.240 nan 0.000 0.506 105 G N 3.198 112.218 108.800 0.366 0.000 2.611 105 G HA2 -0.461 3.495 3.960 -0.006 0.000 0.301 105 G HA3 -0.461 3.495 3.960 -0.006 0.000 0.301 105 G C 0.878 175.845 174.900 0.113 0.000 1.233 105 G CA 0.843 46.074 45.100 0.218 0.000 0.993 105 G HN 0.835 nan 8.290 nan 0.000 0.553 106 R N 0.475 121.012 120.500 0.061 0.000 2.285 106 R HA 0.173 4.509 4.340 -0.006 0.000 0.213 106 R C 1.429 177.735 176.300 0.011 0.000 1.068 106 R CA 1.278 57.387 56.100 0.016 0.000 1.004 106 R CB -0.281 30.010 30.300 -0.015 0.000 0.873 106 R HN 0.491 nan 8.270 nan 0.000 0.467 107 I N 1.970 122.568 120.570 0.048 0.000 2.213 107 I HA 0.108 4.274 4.170 -0.006 0.000 0.295 107 I C -0.063 176.034 176.117 -0.033 0.000 1.172 107 I CA -0.163 61.160 61.300 0.038 0.000 1.443 107 I CB 0.225 38.319 38.000 0.157 0.000 1.491 107 I HN 0.181 nan 8.210 nan 0.000 0.652 108 S N 3.362 119.023 115.700 -0.065 0.000 2.703 108 S HA 0.510 4.976 4.470 -0.006 0.000 0.273 108 S C -1.584 173.007 174.600 -0.014 0.000 1.178 108 S CA -0.578 57.569 58.200 -0.088 0.000 0.838 108 S CB 1.594 64.754 63.200 -0.067 0.000 1.178 108 S HN 0.602 nan 8.310 nan 0.000 0.494 109 H N -0.165 118.841 119.070 -0.107 0.000 2.851 109 H HA 0.540 5.095 4.556 -0.002 0.000 0.372 109 H C 1.073 176.367 175.328 -0.056 0.000 1.158 109 H CA 0.196 56.197 56.048 -0.078 0.000 1.159 109 H CB 2.002 31.715 29.762 -0.082 0.000 1.757 109 H HN 0.542 nan 8.280 nan 0.000 0.546 110 S N 1.525 116.883 115.700 -0.569 0.000 2.399 110 S HA -0.212 4.255 4.470 -0.006 0.000 0.231 110 S C 2.011 176.529 174.600 -0.136 0.000 1.022 110 S CA 1.286 59.300 58.200 -0.311 0.000 0.983 110 S CB -0.642 62.360 63.200 -0.330 0.000 0.803 110 S HN 0.633 nan 8.310 nan 0.000 0.480 111 S N 2.467 118.163 115.700 -0.006 0.000 2.500 111 S HA 0.010 4.476 4.470 -0.006 0.000 0.239 111 S C 1.517 176.174 174.600 0.096 0.000 0.989 111 S CA 0.802 59.090 58.200 0.148 0.000 0.951 111 S CB -1.032 62.358 63.200 0.317 0.000 0.759 111 S HN 0.906 nan 8.310 nan 0.000 0.523 112 I N -2.691 117.926 120.570 0.079 0.000 3.947 112 I HA 0.409 4.575 4.170 -0.006 0.000 0.327 112 I C -0.085 176.037 176.117 0.009 0.000 1.519 112 I CA -0.724 60.603 61.300 0.045 0.000 1.122 112 I CB 0.080 38.110 38.000 0.051 0.000 1.146 112 I HN 0.042 nan 8.210 nan 0.000 0.442 113 Q N 2.310 122.103 119.800 -0.012 0.000 2.205 113 Q HA 0.505 4.841 4.340 -0.006 0.000 0.249 113 Q C -2.448 173.536 176.000 -0.027 0.000 0.948 113 Q CA -1.732 54.050 55.803 -0.034 0.000 0.895 113 Q CB 1.398 30.107 28.738 -0.048 0.000 1.249 113 Q HN 0.035 nan 8.270 nan 0.000 0.458 114 P HA 0.005 nan 4.420 nan 0.000 0.264 114 P C 0.484 177.771 177.300 -0.022 0.000 1.193 114 P CA 1.011 64.095 63.100 -0.026 0.000 0.763 114 P CB 0.280 31.958 31.700 -0.036 0.000 0.810 115 G N 3.092 111.883 108.800 -0.014 0.000 2.196 115 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.268 115 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.268 115 G C 0.899 175.789 174.900 -0.017 0.000 0.975 115 G CA 0.543 45.635 45.100 -0.014 0.000 0.648 115 G HN 1.095 nan 8.290 nan 0.000 0.538 116 G N -1.613 107.174 108.800 -0.022 0.000 2.147 116 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.244 116 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.244 116 G C 0.284 175.154 174.900 -0.051 0.000 1.005 116 G CA 1.167 46.248 45.100 -0.031 0.000 0.713 116 G HN 1.052 nan 8.290 nan 0.000 0.515 117 Q N -0.319 119.452 119.800 -0.047 0.000 2.199 117 Q HA 0.709 5.046 4.340 -0.006 0.000 0.232 117 Q C 0.800 176.759 176.000 -0.068 0.000 0.969 117 Q CA 0.062 55.834 55.803 -0.052 0.000 0.925 117 Q CB 0.874 29.591 28.738 -0.036 0.000 1.198 117 Q HN 0.920 nan 8.270 nan 0.000 0.494 118 A N 2.733 125.514 122.820 -0.066 0.000 2.498 118 A HA 0.305 4.621 4.320 -0.006 0.000 0.239 118 A C -1.865 175.689 177.584 -0.049 0.000 1.068 118 A CA -0.684 51.310 52.037 -0.071 0.000 0.766 118 A CB -0.682 18.283 19.000 -0.058 0.000 1.003 118 A HN 0.412 nan 8.150 nan 0.000 0.497 119 P HA 0.341 nan 4.420 nan 0.000 0.274 119 P C -0.149 177.155 177.300 0.007 0.000 1.256 119 P CA -0.122 62.971 63.100 -0.012 0.000 0.795 119 P CB 0.841 32.531 31.700 -0.016 0.000 1.038 120 V N -2.530 117.414 119.914 0.049 0.000 2.966 120 V HA 0.881 4.997 4.120 -0.006 0.000 0.317 120 V C -0.013 176.091 176.094 0.018 0.000 1.070 120 V CA -0.457 61.860 62.300 0.028 0.000 1.008 120 V CB 1.090 32.932 31.823 0.032 0.000 1.070 120 V HN 0.832 nan 8.190 nan 0.000 0.457 121 S N 0.587 116.282 115.700 -0.008 0.000 2.724 121 S HA 0.723 5.190 4.470 -0.006 0.000 0.278 121 S C 0.843 175.359 174.600 -0.141 0.000 1.190 121 S CA 0.213 58.391 58.200 -0.036 0.000 0.860 121 S CB 0.981 64.142 63.200 -0.066 0.000 1.206 121 S HN 1.740 nan 8.310 nan 0.000 0.507 122 A N 0.871 123.426 122.820 -0.440 0.000 1.898 122 A HA 0.403 4.719 4.320 -0.006 0.000 0.216 122 A C 0.931 178.258 177.584 -0.429 0.000 1.181 122 A CA 1.397 52.856 52.037 -0.964 0.000 0.620 122 A CB -0.653 17.524 19.000 -1.373 0.000 0.819 122 A HN 0.692 nan 8.150 nan 0.000 0.442 123 S N -3.035 112.498 115.700 -0.278 0.000 2.667 123 S HA 0.618 5.084 4.470 -0.006 0.000 0.292 123 S C -0.236 174.297 174.600 -0.112 0.000 1.126 123 S CA -0.070 58.032 58.200 -0.163 0.000 0.881 123 S CB 1.829 64.941 63.200 -0.146 0.000 1.132 123 S HN 0.745 nan 8.310 nan 0.000 0.492 124 A N 1.773 124.545 122.820 -0.079 0.000 3.118 124 A HA 0.559 4.875 4.320 -0.006 0.000 0.256 124 A C -0.617 176.933 177.584 -0.056 0.000 1.667 124 A CA -0.118 51.883 52.037 -0.060 0.000 1.338 124 A CB -1.069 17.903 19.000 -0.046 0.000 1.127 124 A HN 0.560 nan 8.150 nan 0.000 0.634 125 L N 0.640 121.826 121.223 -0.063 0.000 2.356 125 L HA 0.342 4.678 4.340 -0.006 0.000 0.277 125 L C 0.133 176.973 176.870 -0.049 0.000 0.996 125 L CA -0.699 54.108 54.840 -0.055 0.000 0.822 125 L CB 1.782 43.804 42.059 -0.062 0.000 1.256 125 L HN 0.544 nan 8.230 nan 0.000 0.413 126 N N 1.310 119.986 118.700 -0.039 0.000 2.492 126 N HA 0.147 4.883 4.740 -0.006 0.000 0.262 126 N C 1.032 176.522 175.510 -0.033 0.000 1.202 126 N CA 0.429 53.458 53.050 -0.034 0.000 0.926 126 N CB 1.462 39.933 38.487 -0.027 0.000 1.078 126 N HN 0.790 nan 8.380 nan 0.000 0.454 127 A N 3.432 126.234 122.820 -0.031 0.000 2.172 127 A HA -0.093 4.223 4.320 -0.006 0.000 0.216 127 A C 0.487 178.057 177.584 -0.023 0.000 1.154 127 A CA 0.491 52.509 52.037 -0.031 0.000 0.701 127 A CB -0.381 18.602 19.000 -0.029 0.000 0.789 127 A HN 0.931 nan 8.150 nan 0.000 0.465 128 N N -0.698 117.991 118.700 -0.019 0.000 2.740 128 N HA -0.136 4.600 4.740 -0.006 0.000 0.248 128 N C 0.116 175.621 175.510 -0.008 0.000 1.062 128 N CA 1.487 54.529 53.050 -0.013 0.000 0.704 128 N CB -1.595 36.883 38.487 -0.015 0.000 0.968 128 N HN 0.658 nan 8.380 nan 0.000 0.547 129 T N -1.506 113.043 114.554 -0.008 0.000 2.572 129 T HA 0.716 5.063 4.350 -0.006 0.000 0.274 129 T C -0.813 173.882 174.700 -0.008 0.000 0.949 129 T CA -0.474 61.625 62.100 -0.002 0.000 1.126 129 T CB 1.426 70.297 68.868 0.006 0.000 1.478 129 T HN 0.199 nan 8.240 nan 0.000 0.492 130 R N -0.096 120.398 120.500 -0.010 0.000 2.836 130 R HA 0.722 5.058 4.340 -0.006 0.000 0.269 130 R C -1.061 175.194 176.300 -0.076 0.000 1.010 130 R CA -0.743 55.335 56.100 -0.037 0.000 0.930 130 R CB 2.020 32.302 30.300 -0.030 0.000 1.218 130 R HN 0.620 nan 8.270 nan 0.000 0.473 131 T N -1.177 113.279 114.554 -0.163 0.000 2.858 131 T HA 0.463 4.809 4.350 -0.006 0.000 0.285 131 T C -1.087 173.460 174.700 -0.255 0.000 1.052 131 T CA -0.529 61.346 62.100 -0.376 0.000 1.009 131 T CB 1.608 70.117 68.868 -0.597 0.000 1.241 131 T HN 0.349 nan 8.240 nan 0.000 0.542 132 S N 1.336 116.882 115.700 -0.257 0.000 2.456 132 S HA 0.729 5.195 4.470 -0.006 0.000 0.316 132 S C -0.681 173.906 174.600 -0.022 0.000 1.089 132 S CA -0.750 57.427 58.200 -0.039 0.000 1.101 132 S CB -0.229 63.034 63.200 0.106 0.000 0.995 132 S HN 0.527 nan 8.310 nan 0.000 0.468 133 L N 3.726 124.919 121.223 -0.049 0.000 2.391 133 L HA 0.718 5.054 4.340 -0.006 0.000 0.266 133 L C 0.208 177.075 176.870 -0.006 0.000 1.035 133 L CA -1.327 53.490 54.840 -0.038 0.000 0.877 133 L CB 1.183 43.176 42.059 -0.111 0.000 1.504 133 L HN 0.483 nan 8.230 nan 0.000 0.503 134 R N -0.027 120.469 120.500 -0.006 0.000 2.686 134 R HA 0.297 4.633 4.340 -0.006 0.000 0.286 134 R C -1.349 174.946 176.300 -0.009 0.000 0.969 134 R CA -0.787 55.315 56.100 0.004 0.000 0.898 134 R CB 2.006 32.316 30.300 0.016 0.000 1.183 134 R HN 0.636 nan 8.270 nan 0.000 0.456 135 D N 0.457 120.853 120.400 -0.007 0.000 2.440 135 D HA -0.068 4.569 4.640 -0.006 0.000 0.269 135 D C 0.906 177.203 176.300 -0.004 0.000 1.249 135 D CA -0.429 53.565 54.000 -0.010 0.000 1.055 135 D CB 0.334 41.129 40.800 -0.009 0.000 1.104 135 D HN 0.616 nan 8.370 nan 0.000 0.561 136 E N -0.764 119.434 120.200 -0.004 0.000 2.267 136 E HA -0.249 4.098 4.350 -0.006 0.000 0.197 136 E C 0.447 177.047 176.600 -0.000 0.000 0.998 136 E CA 0.958 57.357 56.400 -0.002 0.000 0.830 136 E CB -0.463 29.236 29.700 -0.002 0.000 0.751 136 E HN 0.311 nan 8.360 nan 0.000 0.491 137 N N 0.159 118.859 118.700 -0.001 0.000 2.230 137 N HA 0.092 4.828 4.740 -0.006 0.000 0.202 137 N C 0.780 176.290 175.510 0.000 0.000 1.119 137 N CA 0.747 53.797 53.050 -0.000 0.000 0.851 137 N CB 1.384 39.870 38.487 -0.000 0.000 0.990 137 N HN 0.427 nan 8.380 nan 0.000 0.497 138 G N 0.996 109.797 108.800 0.002 0.000 2.159 138 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.256 138 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.256 138 G C -0.156 174.748 174.900 0.007 0.000 0.977 138 G CA -0.235 44.867 45.100 0.003 0.000 0.652 138 G HN 0.331 nan 8.290 nan 0.000 0.531 139 N N 0.852 119.556 118.700 0.007 0.000 2.529 139 N HA 0.593 5.329 4.740 -0.006 0.000 0.278 139 N C 0.502 176.024 175.510 0.020 0.000 1.146 139 N CA 0.625 53.683 53.050 0.013 0.000 0.980 139 N CB 1.133 39.626 38.487 0.010 0.000 1.124 139 N HN 0.710 nan 8.380 nan 0.000 0.458 140 A N 1.876 124.718 122.820 0.037 0.000 2.477 140 A HA 0.497 4.813 4.320 -0.006 0.000 0.246 140 A C 0.192 177.793 177.584 0.029 0.000 1.078 140 A CA -0.145 51.921 52.037 0.048 0.000 0.770 140 A CB -0.523 18.533 19.000 0.093 0.000 1.011 140 A HN 0.770 nan 8.150 nan 0.000 0.494 141 I N -0.777 119.798 120.570 0.009 0.000 2.994 141 I HA 0.684 4.850 4.170 -0.006 0.000 0.306 141 I C -0.603 175.494 176.117 -0.034 0.000 1.195 141 I CA -1.317 59.976 61.300 -0.011 0.000 1.001 141 I CB 1.866 39.851 38.000 -0.025 0.000 1.244 141 I HN 0.422 nan 8.210 nan 0.000 0.437 142 R N 2.329 122.806 120.500 -0.038 0.000 2.500 142 R HA 0.805 5.141 4.340 -0.006 0.000 0.277 142 R C -1.003 175.247 176.300 -0.083 0.000 1.026 142 R CA -0.923 55.144 56.100 -0.055 0.000 1.058 142 R CB 2.030 32.311 30.300 -0.032 0.000 1.078 142 R HN 0.627 nan 8.270 nan 0.000 0.509 143 V N 1.975 121.824 119.914 -0.108 0.000 2.891 143 V HA 0.156 4.273 4.120 -0.006 0.000 0.304 143 V C -1.278 174.763 176.094 -0.089 0.000 1.171 143 V CA -0.924 61.294 62.300 -0.136 0.000 0.943 143 V CB 2.538 34.189 31.823 -0.286 0.000 1.037 143 V HN 0.672 nan 8.190 nan 0.000 0.427 144 D N 3.378 123.754 120.400 -0.040 0.000 2.443 144 D HA 0.228 4.864 4.640 -0.006 0.000 0.239 144 D C 0.481 176.812 176.300 0.050 0.000 1.136 144 D CA 0.484 54.485 54.000 0.002 0.000 0.879 144 D CB 1.220 42.029 40.800 0.015 0.000 1.195 144 D HN 0.839 nan 8.370 nan 0.000 0.443 145 T N -0.795 113.774 114.554 0.026 0.000 2.918 145 T HA 0.228 4.574 4.350 -0.006 0.000 0.302 145 T C 0.429 175.150 174.700 0.035 0.000 1.045 145 T CA -0.695 61.425 62.100 0.033 0.000 1.114 145 T CB 0.522 69.385 68.868 -0.010 0.000 0.965 145 T HN 0.115 nan 8.240 nan 0.000 0.540 146 T N 3.262 117.820 114.554 0.007 0.000 2.869 146 T HA 0.260 4.606 4.350 -0.006 0.000 0.295 146 T C 0.647 175.314 174.700 -0.055 0.000 0.987 146 T CA -0.374 61.685 62.100 -0.068 0.000 1.109 146 T CB 0.512 69.261 68.868 -0.198 0.000 0.932 146 T HN 0.760 nan 8.240 nan 0.000 0.518 147 T N 6.997 121.521 114.554 -0.051 0.000 2.908 147 T HA 0.155 4.501 4.350 -0.006 0.000 0.301 147 T C -1.761 172.910 174.700 -0.048 0.000 1.019 147 T CA -0.607 61.466 62.100 -0.044 0.000 1.152 147 T CB 0.227 69.071 68.868 -0.039 0.000 0.966 147 T HN 0.447 nan 8.240 nan 0.000 0.540 148 P HA 0.321 nan 4.420 nan 0.000 0.278 148 P C -0.683 176.593 177.300 -0.040 0.000 1.266 148 P CA -0.860 62.216 63.100 -0.039 0.000 0.807 148 P CB 1.058 32.737 31.700 -0.036 0.000 1.094 149 R N 0.625 121.105 120.500 -0.033 0.000 2.393 149 R HA 0.594 4.931 4.340 -0.006 0.000 0.310 149 R C -0.490 175.790 176.300 -0.032 0.000 0.968 149 R CA -0.735 55.346 56.100 -0.030 0.000 0.867 149 R CB 0.948 31.234 30.300 -0.023 0.000 1.124 149 R HN 0.541 nan 8.270 nan 0.000 0.450 150 A N 5.466 128.262 122.820 -0.039 0.000 2.491 150 A HA 0.133 4.449 4.320 -0.006 0.000 0.261 150 A C 1.246 178.818 177.584 -0.019 0.000 1.101 150 A CA -0.324 51.684 52.037 -0.048 0.000 0.772 150 A CB 0.074 19.042 19.000 -0.053 0.000 1.043 150 A HN 1.002 nan 8.150 nan 0.000 0.501 151 L N 1.593 122.816 121.223 -0.000 0.000 2.085 151 L HA -0.209 4.127 4.340 -0.006 0.000 0.247 151 L C 0.765 177.640 176.870 0.008 0.000 1.096 151 L CA 1.895 56.746 54.840 0.019 0.000 0.845 151 L CB -0.336 41.761 42.059 0.064 0.000 0.930 151 L HN 0.886 nan 8.230 nan 0.000 0.436 152 E N -2.970 117.238 120.200 0.014 0.000 4.548 152 E HA -0.057 4.289 4.350 -0.006 0.000 0.394 152 E C -0.118 176.487 176.600 0.008 0.000 1.144 152 E CA -0.252 56.156 56.400 0.013 0.000 1.628 152 E CB -0.039 29.665 29.700 0.007 0.000 0.985 152 E HN 0.167 nan 8.360 nan 0.000 0.501 153 L N 3.609 124.850 121.223 0.029 0.000 2.030 153 L HA -0.262 4.074 4.340 -0.006 0.000 0.222 153 L C 1.903 178.781 176.870 0.014 0.000 1.082 153 L CA 3.109 57.974 54.840 0.041 0.000 0.785 153 L CB -0.417 41.692 42.059 0.084 0.000 0.895 153 L HN 0.770 nan 8.230 nan 0.000 0.439 154 D N -1.868 118.543 120.400 0.017 0.000 2.392 154 D HA -0.168 4.469 4.640 -0.006 0.000 0.228 154 D C 1.641 177.938 176.300 -0.006 0.000 1.003 154 D CA 0.945 54.952 54.000 0.012 0.000 0.917 154 D CB -0.447 40.362 40.800 0.015 0.000 0.890 154 D HN 0.588 nan 8.370 nan 0.000 0.532 155 E N -0.342 119.846 120.200 -0.020 0.000 2.340 155 E HA 0.021 4.368 4.350 -0.006 0.000 0.194 155 E C 1.812 178.376 176.600 -0.061 0.000 0.996 155 E CA -0.213 56.170 56.400 -0.028 0.000 0.869 155 E CB 0.251 29.939 29.700 -0.020 0.000 0.835 155 E HN 0.201 nan 8.360 nan 0.000 0.493 156 I N 1.359 121.861 120.570 -0.113 0.000 2.163 156 I HA -0.187 3.979 4.170 -0.006 0.000 0.243 156 I C -0.656 175.394 176.117 -0.112 0.000 1.085 156 I CA 1.418 62.593 61.300 -0.209 0.000 1.347 156 I CB -2.300 35.436 38.000 -0.441 0.000 1.044 156 I HN 0.019 nan 8.210 nan 0.000 0.408 157 P HA -0.121 nan 4.420 nan 0.000 0.216 157 P C 1.752 179.054 177.300 0.004 0.000 1.150 157 P CA 1.788 64.886 63.100 -0.003 0.000 0.843 157 P CB -0.235 31.473 31.700 0.014 0.000 0.787 158 G N -0.361 108.435 108.800 -0.005 0.000 2.432 158 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.219 158 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.219 158 G C 1.402 176.310 174.900 0.013 0.000 1.135 158 G CA 0.437 45.539 45.100 0.003 0.000 0.767 158 G HN 0.146 nan 8.290 nan 0.000 0.550 159 I N 0.928 121.499 120.570 0.002 0.000 2.202 159 I HA -0.090 4.076 4.170 -0.006 0.000 0.242 159 I C 2.950 179.163 176.117 0.159 0.000 1.091 159 I CA 0.702 62.025 61.300 0.039 0.000 1.368 159 I CB -1.143 36.836 38.000 -0.035 0.000 1.058 159 I HN 0.033 nan 8.210 nan 0.000 0.410 160 V N 1.460 121.443 119.914 0.115 0.000 2.407 160 V HA -0.268 3.848 4.120 -0.006 0.000 0.248 160 V C 2.295 178.485 176.094 0.161 0.000 1.055 160 V CA 2.082 64.476 62.300 0.157 0.000 1.049 160 V CB -1.053 30.806 31.823 0.060 0.000 0.662 160 V HN 0.434 nan 8.190 nan 0.000 0.455 161 N N 0.416 119.173 118.700 0.094 0.000 2.188 161 N HA -0.175 4.561 4.740 -0.006 0.000 0.184 161 N C 1.489 177.043 175.510 0.073 0.000 1.018 161 N CA 1.535 54.629 53.050 0.074 0.000 0.858 161 N CB -0.184 38.328 38.487 0.042 0.000 0.989 161 N HN 0.434 nan 8.380 nan 0.000 0.426 162 D N -0.597 119.833 120.400 0.050 0.000 2.144 162 D HA -0.124 4.512 4.640 -0.006 0.000 0.199 162 D C 1.514 177.804 176.300 -0.017 0.000 0.984 162 D CA 0.817 54.807 54.000 -0.017 0.000 0.834 162 D CB -0.362 40.384 40.800 -0.091 0.000 0.955 162 D HN 0.309 nan 8.370 nan 0.000 0.465 163 F N 1.118 121.096 119.950 0.047 0.000 2.146 163 F HA -0.058 4.466 4.527 -0.005 0.000 0.298 163 F C 2.552 178.377 175.800 0.040 0.000 1.096 163 F CA 0.863 58.892 58.000 0.049 0.000 1.275 163 F CB -0.206 38.817 39.000 0.038 0.000 1.008 163 F HN -0.155 nan 8.300 nan 0.000 0.480 164 R N 0.197 120.830 120.500 0.221 0.000 2.073 164 R HA -0.232 4.104 4.340 -0.006 0.000 0.234 164 R C 2.258 178.614 176.300 0.093 0.000 1.134 164 R CA 1.799 57.981 56.100 0.137 0.000 0.952 164 R CB -0.376 29.984 30.300 0.101 0.000 0.850 164 R HN 0.221 nan 8.270 nan 0.000 0.433 165 Q N 0.349 120.192 119.800 0.072 0.000 2.084 165 Q HA -0.074 4.262 4.340 -0.006 0.000 0.202 165 Q C 1.806 177.832 176.000 0.043 0.000 0.978 165 Q CA 2.161 57.991 55.803 0.045 0.000 0.844 165 Q CB -0.295 28.465 28.738 0.037 0.000 0.898 165 Q HN 0.437 nan 8.270 nan 0.000 0.426 166 A N -0.613 122.239 122.820 0.053 0.000 1.933 166 A HA -0.125 4.191 4.320 -0.006 0.000 0.218 166 A C 2.268 179.875 177.584 0.039 0.000 1.175 166 A CA 1.623 53.687 52.037 0.045 0.000 0.628 166 A CB -0.793 18.226 19.000 0.031 0.000 0.814 166 A HN 0.280 nan 8.150 nan 0.000 0.444 167 V N -0.277 119.684 119.914 0.077 0.000 2.427 167 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 167 V C 3.029 179.134 176.094 0.018 0.000 1.051 167 V CA 1.809 64.171 62.300 0.103 0.000 1.048 167 V CB -1.088 30.839 31.823 0.174 0.000 0.666 167 V HN 0.617 nan 8.190 nan 0.000 0.456 168 A N 0.531 123.342 122.820 -0.015 0.000 1.902 168 A HA -0.213 4.104 4.320 -0.006 0.000 0.217 168 A C 2.043 179.554 177.584 -0.123 0.000 1.181 168 A CA 1.976 53.949 52.037 -0.107 0.000 0.623 168 A CB -0.612 18.355 19.000 -0.056 0.000 0.818 168 A HN 0.599 nan 8.150 nan 0.000 0.443 169 N N 0.651 119.326 118.700 -0.043 0.000 2.188 169 N HA -0.082 4.654 4.740 -0.006 0.000 0.184 169 N C 1.859 177.370 175.510 0.001 0.000 1.018 169 N CA 1.512 54.555 53.050 -0.012 0.000 0.858 169 N CB -0.664 37.845 38.487 0.036 0.000 0.989 169 N HN 0.465 nan 8.380 nan 0.000 0.426 170 A N 1.468 124.291 122.820 0.006 0.000 1.908 170 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 170 A C 2.286 179.916 177.584 0.077 0.000 1.181 170 A CA 1.528 53.636 52.037 0.119 0.000 0.627 170 A CB -0.551 18.476 19.000 0.046 0.000 0.818 170 A HN 0.272 nan 8.150 nan 0.000 0.445 171 R N -0.122 120.186 120.500 -0.319 0.000 2.073 171 R HA -0.211 4.125 4.340 -0.006 0.000 0.234 171 R C 2.213 178.321 176.300 -0.319 0.000 1.134 171 R CA 1.975 57.613 56.100 -0.771 0.000 0.952 171 R CB -0.304 29.119 30.300 -1.462 0.000 0.850 171 R HN 0.662 nan 8.270 nan 0.000 0.433 172 E N 0.136 120.204 120.200 -0.220 0.000 2.153 172 E HA -0.152 4.195 4.350 -0.006 0.000 0.194 172 E C 1.527 178.098 176.600 -0.049 0.000 0.988 172 E CA 1.525 57.857 56.400 -0.114 0.000 0.811 172 E CB -0.169 29.484 29.700 -0.079 0.000 0.746 172 E HN 0.451 nan 8.360 nan 0.000 0.466 173 A N -0.185 122.632 122.820 -0.005 0.000 2.168 173 A HA 0.232 4.548 4.320 -0.006 0.000 0.215 173 A C 1.923 179.423 177.584 -0.140 0.000 1.152 173 A CA 1.019 53.051 52.037 -0.007 0.000 0.716 173 A CB -0.724 18.346 19.000 0.117 0.000 0.794 173 A HN 0.679 nan 8.150 nan 0.000 0.465 174 G N -2.516 106.244 108.800 -0.067 0.000 2.157 174 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.239 174 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.239 174 G C -0.016 174.889 174.900 0.007 0.000 0.982 174 G CA -0.035 45.050 45.100 -0.025 0.000 0.650 174 G HN 0.286 nan 8.290 nan 0.000 0.527 175 F N 1.544 121.551 119.950 0.095 0.000 2.506 175 F HA 0.324 4.847 4.527 -0.006 0.000 0.351 175 F C 1.597 177.548 175.800 0.252 0.000 1.136 175 F CA 0.229 58.281 58.000 0.088 0.000 1.298 175 F CB 0.630 39.627 39.000 -0.005 0.000 1.145 175 F HN -0.004 nan 8.300 nan 0.000 0.593 176 D N 1.956 122.569 120.400 0.355 0.000 2.249 176 D HA 0.087 4.723 4.640 -0.006 0.000 0.205 176 D C 0.345 176.678 176.300 0.055 0.000 0.962 176 D CA 1.233 55.363 54.000 0.217 0.000 0.860 176 D CB 0.412 41.300 40.800 0.145 0.000 0.955 176 D HN 0.238 nan 8.370 nan 0.000 0.505 177 L N -0.849 120.416 121.223 0.069 0.000 2.630 177 L HA 0.436 4.772 4.340 -0.006 0.000 0.258 177 L C -1.023 175.821 176.870 -0.044 0.000 1.072 177 L CA -0.966 53.813 54.840 -0.102 0.000 0.885 177 L CB 2.615 44.630 42.059 -0.074 0.000 1.502 177 L HN -0.394 nan 8.230 nan 0.000 0.406 178 V N 0.090 119.933 119.914 -0.119 0.000 2.823 178 V HA 0.473 4.590 4.120 -0.006 0.000 0.312 178 V C -0.991 175.003 176.094 -0.167 0.000 1.072 178 V CA -0.537 61.689 62.300 -0.125 0.000 0.937 178 V CB 2.126 33.933 31.823 -0.026 0.000 1.013 178 V HN 0.770 nan 8.190 nan 0.000 0.430 179 E N 3.334 123.449 120.200 -0.141 0.000 2.216 179 E HA 0.509 4.855 4.350 -0.006 0.000 0.260 179 E C -1.393 175.166 176.600 -0.068 0.000 0.880 179 E CA -0.627 55.702 56.400 -0.118 0.000 0.765 179 E CB 1.368 31.074 29.700 0.009 0.000 1.174 179 E HN 0.635 nan 8.360 nan 0.000 0.417 180 L N 3.997 125.181 121.223 -0.065 0.000 2.410 180 L HA 0.152 4.488 4.340 -0.006 0.000 0.273 180 L C 0.401 177.315 176.870 0.073 0.000 1.152 180 L CA -0.394 54.456 54.840 0.017 0.000 0.855 180 L CB 0.301 42.305 42.059 -0.092 0.000 1.129 180 L HN 0.536 nan 8.230 nan 0.000 0.463 181 H N 2.995 122.123 119.070 0.096 0.000 2.914 181 H HA 0.147 4.700 4.556 -0.005 0.000 0.264 181 H C 0.145 175.556 175.328 0.138 0.000 1.433 181 H CA -0.739 55.372 56.048 0.105 0.000 1.342 181 H CB 0.479 30.372 29.762 0.218 0.000 1.582 181 H HN 0.589 nan 8.280 nan 0.000 0.525 182 S N 2.744 118.584 115.700 0.233 0.000 2.484 182 S HA 0.666 5.132 4.470 -0.006 0.000 0.242 182 S C 0.413 175.015 174.600 0.004 0.000 1.158 182 S CA -0.246 58.027 58.200 0.121 0.000 1.162 182 S CB 0.249 63.455 63.200 0.009 0.000 0.850 182 S HN 0.561 nan 8.310 nan 0.000 0.477 183 A N 0.813 123.709 122.820 0.128 0.000 2.470 183 A HA 0.767 5.083 4.320 -0.006 0.000 0.271 183 A C 0.191 177.857 177.584 0.136 0.000 1.269 183 A CA -0.918 51.006 52.037 -0.187 0.000 0.828 183 A CB -0.088 18.644 19.000 -0.446 0.000 1.374 183 A HN 0.639 nan 8.150 nan 0.000 0.454 184 H N -0.919 118.209 119.070 0.097 0.000 2.684 184 H HA -0.213 4.339 4.556 -0.007 0.000 0.309 184 H C 1.243 176.554 175.328 -0.028 0.000 1.102 184 H CA 1.072 57.240 56.048 0.201 0.000 1.147 184 H CB -1.431 28.556 29.762 0.375 0.000 1.391 184 H HN 2.172 nan 8.280 nan 0.000 0.398 185 G N -1.598 107.418 108.800 0.361 0.000 2.160 185 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.251 185 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.251 185 G C -0.070 174.693 174.900 -0.228 0.000 1.008 185 G CA 0.608 45.679 45.100 -0.049 0.000 0.724 185 G HN 0.530 nan 8.290 nan 0.000 0.514 186 Y N -1.542 118.872 120.300 0.190 0.000 2.453 186 Y HA 0.592 5.137 4.550 -0.008 0.000 0.344 186 Y C 1.760 177.748 175.900 0.147 0.000 1.323 186 Y CA -0.636 57.526 58.100 0.103 0.000 1.526 186 Y CB -0.214 38.241 38.460 -0.008 0.000 1.603 186 Y HN 0.032 nan 8.280 nan 0.000 0.563 187 L N 0.462 121.888 121.223 0.340 0.000 1.991 187 L HA -0.284 4.052 4.340 -0.006 0.000 0.221 187 L C 1.924 178.995 176.870 0.334 0.000 1.079 187 L CA 1.882 56.889 54.840 0.277 0.000 0.778 187 L CB -1.121 41.033 42.059 0.159 0.000 0.893 187 L HN 0.717 nan 8.230 nan 0.000 0.437 188 L N -1.606 119.793 121.223 0.294 0.000 2.012 188 L HA -0.309 4.027 4.340 -0.006 0.000 0.210 188 L C 2.621 179.671 176.870 0.300 0.000 1.073 188 L CA 1.920 56.891 54.840 0.218 0.000 0.748 188 L CB -0.894 41.231 42.059 0.110 0.000 0.891 188 L HN 0.509 nan 8.230 nan 0.000 0.431 189 H N -0.322 118.847 119.070 0.164 0.000 2.457 189 H HA -0.152 4.401 4.556 -0.006 0.000 0.294 189 H C 2.307 177.712 175.328 0.129 0.000 1.064 189 H CA 0.928 57.050 56.048 0.123 0.000 1.330 189 H CB 0.356 30.167 29.762 0.081 0.000 1.395 189 H HN 0.432 nan 8.280 nan 0.000 0.541 190 Q N -0.496 119.415 119.800 0.185 0.000 2.170 190 Q HA -0.144 4.192 4.340 -0.006 0.000 0.203 190 Q C 1.595 177.609 176.000 0.023 0.000 0.976 190 Q CA 1.421 57.247 55.803 0.039 0.000 0.858 190 Q CB 0.085 28.847 28.738 0.041 0.000 0.907 190 Q HN 0.446 nan 8.270 nan 0.000 0.433 191 F N -0.254 119.725 119.950 0.049 0.000 2.270 191 F HA -0.041 4.479 4.527 -0.011 0.000 0.295 191 F C 1.832 177.680 175.800 0.081 0.000 1.087 191 F CA 0.626 58.663 58.000 0.062 0.000 1.365 191 F CB -0.066 38.981 39.000 0.079 0.000 1.056 191 F HN -0.008 nan 8.300 nan 0.000 0.506 192 L N -0.962 120.442 121.223 0.302 0.000 2.083 192 L HA -0.163 4.173 4.340 -0.006 0.000 0.209 192 L C 1.285 178.255 176.870 0.166 0.000 1.083 192 L CA 0.832 55.817 54.840 0.242 0.000 0.752 192 L CB -0.465 41.773 42.059 0.298 0.000 0.899 192 L HN -0.000 nan 8.230 nan 0.000 0.433 193 S N -0.213 115.545 115.700 0.096 0.000 2.513 193 S HA 0.209 4.675 4.470 -0.006 0.000 0.276 193 S C -1.422 173.171 174.600 -0.013 0.000 1.254 193 S CA -1.609 56.600 58.200 0.015 0.000 1.053 193 S CB 1.087 64.213 63.200 -0.122 0.000 0.958 193 S HN -0.030 nan 8.310 nan 0.000 0.491 194 P HA -0.045 nan 4.420 nan 0.000 0.229 194 P C 1.315 178.593 177.300 -0.037 0.000 1.160 194 P CA 0.704 63.793 63.100 -0.018 0.000 0.777 194 P CB -0.103 31.593 31.700 -0.006 0.000 0.814 195 S N 0.289 115.965 115.700 -0.042 0.000 2.428 195 S HA -0.063 4.404 4.470 -0.006 0.000 0.230 195 S C 1.898 176.457 174.600 -0.068 0.000 1.014 195 S CA 1.344 59.515 58.200 -0.048 0.000 0.957 195 S CB -1.217 61.957 63.200 -0.043 0.000 0.784 195 S HN 0.277 nan 8.310 nan 0.000 0.499 196 S N 0.239 115.885 115.700 -0.090 0.000 2.539 196 S HA 0.316 4.782 4.470 -0.006 0.000 0.221 196 S C 0.165 174.675 174.600 -0.150 0.000 0.987 196 S CA -0.573 57.558 58.200 -0.114 0.000 0.929 196 S CB -0.298 62.826 63.200 -0.128 0.000 0.832 196 S HN 0.423 nan 8.310 nan 0.000 0.492 197 N N 1.889 120.511 118.700 -0.131 0.000 2.524 197 N HA 0.312 5.048 4.740 -0.006 0.000 0.261 197 N C -0.604 174.846 175.510 -0.101 0.000 0.998 197 N CA -0.182 52.770 53.050 -0.163 0.000 0.915 197 N CB 1.509 39.912 38.487 -0.140 0.000 1.187 197 N HN 0.285 nan 8.380 nan 0.000 0.507 198 Q N 1.627 121.365 119.800 -0.103 0.000 2.175 198 Q HA 0.265 4.602 4.340 -0.006 0.000 0.225 198 Q C -0.198 175.773 176.000 -0.048 0.000 0.837 198 Q CA -0.294 55.471 55.803 -0.063 0.000 1.032 198 Q CB 0.923 29.627 28.738 -0.057 0.000 1.137 198 Q HN 0.343 nan 8.270 nan 0.000 0.483 199 R N 0.666 121.135 120.500 -0.052 0.000 2.679 199 R HA 0.027 4.364 4.340 -0.006 0.000 0.268 199 R C 1.125 177.435 176.300 0.015 0.000 1.044 199 R CA 0.872 56.966 56.100 -0.011 0.000 1.105 199 R CB 0.340 30.653 30.300 0.022 0.000 0.989 199 R HN 0.129 nan 8.270 nan 0.000 0.447 200 T N -3.187 111.382 114.554 0.025 0.000 3.044 200 T HA 0.026 4.372 4.350 -0.006 0.000 0.260 200 T C 0.245 174.968 174.700 0.038 0.000 1.019 200 T CA -0.353 61.761 62.100 0.023 0.000 0.921 200 T CB -0.138 68.737 68.868 0.012 0.000 1.053 200 T HN 0.645 nan 8.240 nan 0.000 0.533 201 D N 1.763 122.206 120.400 0.072 0.000 2.453 201 D HA 0.044 4.680 4.640 -0.006 0.000 0.282 201 D C 1.462 177.801 176.300 0.065 0.000 1.222 201 D CA -0.606 53.447 54.000 0.088 0.000 1.079 201 D CB 0.202 41.095 40.800 0.156 0.000 1.128 201 D HN 0.139 nan 8.370 nan 0.000 0.568 202 Q N -0.882 118.934 119.800 0.027 0.000 2.415 202 Q HA -0.065 4.271 4.340 -0.006 0.000 0.206 202 Q C 0.036 175.883 176.000 -0.255 0.000 0.946 202 Q CA 0.631 56.358 55.803 -0.126 0.000 0.951 202 Q CB -0.436 28.176 28.738 -0.210 0.000 1.026 202 Q HN 0.615 nan 8.270 nan 0.000 0.510 203 Y N 0.014 120.373 120.300 0.098 0.000 2.531 203 Y HA 0.497 5.045 4.550 -0.002 0.000 0.249 203 Y C 1.017 177.017 175.900 0.166 0.000 1.168 203 Y CA 0.021 58.224 58.100 0.173 0.000 1.226 203 Y CB 1.263 39.896 38.460 0.290 0.000 1.177 203 Y HN 0.197 nan 8.280 nan 0.000 0.527 204 G N -1.751 107.149 108.800 0.166 0.000 2.672 204 G HA2 0.539 4.495 3.960 -0.006 0.000 0.292 204 G HA3 0.539 4.495 3.960 -0.006 0.000 0.292 204 G C 0.129 175.050 174.900 0.036 0.000 1.375 204 G CA -0.190 44.963 45.100 0.090 0.000 0.890 204 G HN 0.353 nan 8.290 nan 0.000 0.476 205 G N 0.036 108.845 108.800 0.015 0.000 3.138 205 G HA2 0.080 4.036 3.960 -0.006 0.000 0.247 205 G HA3 0.080 4.036 3.960 -0.006 0.000 0.247 205 G C 0.996 175.887 174.900 -0.016 0.000 1.642 205 G CA 0.704 45.801 45.100 -0.005 0.000 1.087 205 G HN 2.316 nan 8.290 nan 0.000 0.558 206 S N 0.456 116.136 115.700 -0.034 0.000 2.576 206 S HA 0.408 4.874 4.470 -0.006 0.000 0.272 206 S C 1.550 176.106 174.600 -0.073 0.000 1.352 206 S CA 0.688 58.850 58.200 -0.064 0.000 1.021 206 S CB 1.661 64.808 63.200 -0.088 0.000 0.887 206 S HN 2.005 nan 8.310 nan 0.000 0.542 207 V N 1.641 121.480 119.914 -0.124 0.000 2.343 207 V HA -0.156 3.961 4.120 -0.006 0.000 0.247 207 V C 2.363 178.356 176.094 -0.169 0.000 1.051 207 V CA 2.551 64.773 62.300 -0.129 0.000 1.036 207 V CB -1.188 30.517 31.823 -0.197 0.000 0.654 207 V HN 0.977 nan 8.190 nan 0.000 0.451 208 E N 0.531 120.540 120.200 -0.318 0.000 2.118 208 E HA -0.208 4.138 4.350 -0.006 0.000 0.195 208 E C 2.050 178.628 176.600 -0.035 0.000 0.992 208 E CA 1.834 58.107 56.400 -0.212 0.000 0.804 208 E CB -0.299 29.279 29.700 -0.203 0.000 0.741 208 E HN 0.603 nan 8.360 nan 0.000 0.458 209 N N 0.148 118.818 118.700 -0.050 0.000 2.171 209 N HA -0.054 4.682 4.740 -0.006 0.000 0.184 209 N C 1.548 177.101 175.510 0.072 0.000 1.021 209 N CA 0.852 53.884 53.050 -0.030 0.000 0.854 209 N CB -0.099 38.369 38.487 -0.031 0.000 0.994 209 N HN 0.080 nan 8.380 nan 0.000 0.426 210 R N 0.342 120.900 120.500 0.097 0.000 2.120 210 R HA 0.060 4.396 4.340 -0.006 0.000 0.234 210 R C 1.590 178.018 176.300 0.214 0.000 1.123 210 R CA 1.209 57.417 56.100 0.180 0.000 0.975 210 R CB -0.121 30.254 30.300 0.126 0.000 0.866 210 R HN 0.157 nan 8.270 nan 0.000 0.446 211 A N 0.413 123.339 122.820 0.176 0.000 2.275 211 A HA 0.024 4.340 4.320 -0.006 0.000 0.212 211 A C 1.872 179.543 177.584 0.144 0.000 1.201 211 A CA -0.031 52.119 52.037 0.189 0.000 0.843 211 A CB -0.180 18.996 19.000 0.293 0.000 0.873 211 A HN 0.156 nan 8.150 nan 0.000 0.492 212 R N -0.461 120.113 120.500 0.123 0.000 2.094 212 R HA -0.190 4.146 4.340 -0.006 0.000 0.239 212 R C 2.019 178.391 176.300 0.121 0.000 1.137 212 R CA 1.993 58.133 56.100 0.067 0.000 0.943 212 R CB -0.431 29.798 30.300 -0.119 0.000 0.850 212 R HN 0.456 nan 8.270 nan 0.000 0.433 213 L N 0.494 121.827 121.223 0.184 0.000 1.989 213 L HA -0.155 4.181 4.340 -0.006 0.000 0.211 213 L C 2.251 179.068 176.870 -0.088 0.000 1.071 213 L CA 1.773 56.615 54.840 0.004 0.000 0.749 213 L CB -0.847 40.982 42.059 -0.383 0.000 0.890 213 L HN 0.135 nan 8.230 nan 0.000 0.431 214 V N -0.423 119.447 119.914 -0.073 0.000 2.332 214 V HA -0.273 3.843 4.120 -0.006 0.000 0.248 214 V C 2.482 178.516 176.094 -0.099 0.000 1.055 214 V CA 2.179 64.409 62.300 -0.116 0.000 1.038 214 V CB -0.264 31.526 31.823 -0.055 0.000 0.651 214 V HN 0.533 nan 8.190 nan 0.000 0.450 215 L N -0.439 120.763 121.223 -0.035 0.000 2.201 215 L HA -0.117 4.219 4.340 -0.006 0.000 0.212 215 L C 2.547 179.398 176.870 -0.031 0.000 1.105 215 L CA 1.645 56.467 54.840 -0.031 0.000 0.775 215 L CB -0.576 41.483 42.059 -0.000 0.000 0.913 215 L HN 0.409 nan 8.230 nan 0.000 0.440 216 E N -0.331 119.857 120.200 -0.019 0.000 2.152 216 E HA -0.147 4.199 4.350 -0.006 0.000 0.192 216 E C 2.289 178.865 176.600 -0.038 0.000 0.983 216 E CA 0.934 57.331 56.400 -0.005 0.000 0.818 216 E CB 0.075 29.798 29.700 0.038 0.000 0.758 216 E HN 0.271 nan 8.360 nan 0.000 0.467 217 V N 0.847 120.697 119.914 -0.108 0.000 2.307 217 V HA -0.214 3.903 4.120 -0.006 0.000 0.245 217 V C 2.340 178.360 176.094 -0.124 0.000 1.045 217 V CA 1.184 63.381 62.300 -0.172 0.000 1.024 217 V CB -0.302 31.238 31.823 -0.471 0.000 0.651 217 V HN 0.121 nan 8.190 nan 0.000 0.449 218 V N 0.331 120.171 119.914 -0.123 0.000 2.287 218 V HA -0.289 3.828 4.120 -0.006 0.000 0.248 218 V C 2.316 178.385 176.094 -0.042 0.000 1.053 218 V CA 2.315 64.564 62.300 -0.085 0.000 1.027 218 V CB -0.723 31.054 31.823 -0.078 0.000 0.646 218 V HN 0.560 nan 8.190 nan 0.000 0.447 219 D N 0.192 120.574 120.400 -0.029 0.000 2.117 219 D HA -0.116 4.520 4.640 -0.006 0.000 0.197 219 D C 2.218 178.523 176.300 0.009 0.000 0.987 219 D CA 1.661 55.657 54.000 -0.008 0.000 0.829 219 D CB -0.310 40.488 40.800 -0.002 0.000 0.961 219 D HN 0.453 nan 8.370 nan 0.000 0.460 220 A N 0.807 123.634 122.820 0.012 0.000 1.873 220 A HA -0.131 4.186 4.320 -0.006 0.000 0.215 220 A C 2.480 180.097 177.584 0.054 0.000 1.186 220 A CA 2.078 54.137 52.037 0.035 0.000 0.616 220 A CB -0.841 18.186 19.000 0.045 0.000 0.823 220 A HN 0.228 nan 8.150 nan 0.000 0.442 221 V N -2.576 117.369 119.914 0.051 0.000 2.667 221 V HA -0.200 3.916 4.120 -0.006 0.000 0.252 221 V C 2.375 178.523 176.094 0.091 0.000 1.065 221 V CA 1.693 64.044 62.300 0.085 0.000 1.083 221 V CB -1.704 30.165 31.823 0.077 0.000 0.692 221 V HN 0.649 nan 8.190 nan 0.000 0.468 222 C N 1.493 120.819 119.300 0.043 0.000 2.457 222 C HA -0.094 4.363 4.460 -0.006 0.000 0.278 222 C C 2.777 177.803 174.990 0.060 0.000 1.309 222 C CA 1.517 60.555 59.018 0.032 0.000 1.735 222 C CB -1.629 26.110 27.740 -0.002 0.000 1.992 222 C HN 0.789 nan 8.230 nan 0.000 0.493 223 N N 0.594 119.327 118.700 0.056 0.000 2.270 223 N HA -0.147 4.589 4.740 -0.006 0.000 0.181 223 N C 1.734 177.292 175.510 0.080 0.000 1.016 223 N CA 1.726 54.810 53.050 0.057 0.000 0.870 223 N CB -0.393 38.118 38.487 0.041 0.000 0.979 223 N HN 0.685 nan 8.380 nan 0.000 0.431 224 E N -0.457 119.803 120.200 0.100 0.000 2.046 224 E HA -0.089 4.258 4.350 -0.006 0.000 0.190 224 E C 1.209 177.910 176.600 0.168 0.000 0.982 224 E CA 1.090 57.553 56.400 0.105 0.000 0.800 224 E CB -0.244 29.515 29.700 0.099 0.000 0.756 224 E HN 0.382 nan 8.360 nan 0.000 0.449 225 W N -0.360 120.942 121.300 0.003 0.000 4.432 225 W HA 0.545 5.201 4.660 -0.007 0.000 0.381 225 W C -0.109 176.407 176.519 -0.005 0.000 3.372 225 W CA 0.475 57.820 57.345 0.000 0.000 1.285 225 W CB 0.044 29.503 29.460 -0.002 0.000 2.109 225 W HN -0.055 nan 8.180 nan 0.000 0.373 226 S N -1.020 114.775 115.700 0.158 0.000 2.537 226 S HA 0.514 4.981 4.470 -0.006 0.000 0.271 226 S C 0.356 174.872 174.600 -0.139 0.000 1.148 226 S CA 0.034 58.214 58.200 -0.034 0.000 0.868 226 S CB 1.115 64.259 63.200 -0.094 0.000 1.115 226 S HN 0.531 nan 8.310 nan 0.000 0.461 227 A N 2.211 124.975 122.820 -0.093 0.000 1.908 227 A HA -0.097 4.219 4.320 -0.006 0.000 0.218 227 A C 1.392 178.884 177.584 -0.155 0.000 1.181 227 A CA 2.271 54.246 52.037 -0.103 0.000 0.627 227 A CB -0.924 18.035 19.000 -0.068 0.000 0.818 227 A HN 0.958 nan 8.150 nan 0.000 0.445 228 D N -1.553 118.745 120.400 -0.170 0.000 2.348 228 D HA -0.050 4.586 4.640 -0.006 0.000 0.248 228 D C 1.191 177.318 176.300 -0.288 0.000 1.142 228 D CA 0.252 54.144 54.000 -0.181 0.000 0.904 228 D CB -0.183 40.534 40.800 -0.138 0.000 0.901 228 D HN 0.332 nan 8.370 nan 0.000 0.523 229 R N -0.224 120.024 120.500 -0.419 0.000 2.487 229 R HA 0.229 4.566 4.340 -0.006 0.000 0.272 229 R C -0.028 175.997 176.300 -0.459 0.000 0.928 229 R CA -0.280 55.428 56.100 -0.653 0.000 1.077 229 R CB 1.075 30.525 30.300 -1.418 0.000 1.265 229 R HN 0.173 nan 8.270 nan 0.000 0.537 230 I N 0.863 121.238 120.570 -0.324 0.000 2.354 230 I HA 0.415 4.581 4.170 -0.006 0.000 0.292 230 I C 0.705 176.575 176.117 -0.412 0.000 0.989 230 I CA -0.733 60.397 61.300 -0.283 0.000 1.188 230 I CB 1.106 39.001 38.000 -0.176 0.000 1.342 230 I HN -0.060 nan 8.210 nan 0.000 0.457 231 G N 6.043 114.483 108.800 -0.601 0.000 2.537 231 G HA2 0.816 4.772 3.960 -0.006 0.000 0.308 231 G HA3 0.816 4.772 3.960 -0.006 0.000 0.308 231 G C -1.391 173.175 174.900 -0.557 0.000 1.237 231 G CA -0.564 43.850 45.100 -1.143 0.000 0.968 231 G HN 0.543 nan 8.290 nan 0.000 0.481 232 I N -0.347 119.991 120.570 -0.388 0.000 2.752 232 I HA 0.602 4.768 4.170 -0.006 0.000 0.295 232 I C -0.927 175.160 176.117 -0.050 0.000 1.219 232 I CA -1.084 60.116 61.300 -0.166 0.000 1.030 232 I CB 2.237 40.141 38.000 -0.159 0.000 1.259 232 I HN 0.530 nan 8.210 nan 0.000 0.423 233 R N 6.659 127.114 120.500 -0.075 0.000 2.445 233 R HA 0.784 5.120 4.340 -0.006 0.000 0.308 233 R C -1.496 174.692 176.300 -0.188 0.000 0.961 233 R CA -0.522 55.486 56.100 -0.155 0.000 0.862 233 R CB 1.745 31.820 30.300 -0.374 0.000 1.144 233 R HN 0.513 nan 8.270 nan 0.000 0.447 234 V N 0.383 120.172 119.914 -0.209 0.000 3.102 234 V HA 0.725 4.842 4.120 -0.006 0.000 0.312 234 V C -0.628 175.282 176.094 -0.307 0.000 1.135 234 V CA -0.676 61.479 62.300 -0.241 0.000 1.022 234 V CB 2.194 33.925 31.823 -0.153 0.000 1.056 234 V HN 0.855 nan 8.190 nan 0.000 0.436 235 S N 0.060 115.487 115.700 -0.455 0.000 2.359 235 S HA 0.469 4.935 4.470 -0.006 0.000 0.148 235 S C -1.946 172.413 174.600 -0.401 0.000 1.610 235 S CA -0.454 57.383 58.200 -0.604 0.000 1.274 235 S CB 1.102 63.515 63.200 -1.312 0.000 1.380 235 S HN 0.781 nan 8.310 nan 0.000 0.380 236 P HA 0.207 nan 4.420 nan 0.000 0.236 236 P C -0.150 177.243 177.300 0.155 0.000 1.177 236 P CA 0.238 63.379 63.100 0.068 0.000 0.773 236 P CB 0.118 31.868 31.700 0.083 0.000 0.878 237 I N 0.096 120.812 120.570 0.244 0.000 2.406 237 I HA 0.551 4.717 4.170 -0.006 0.000 0.290 237 I C 1.065 177.438 176.117 0.428 0.000 0.999 237 I CA -0.194 61.221 61.300 0.190 0.000 1.124 237 I CB 0.472 38.438 38.000 -0.057 0.000 1.289 237 I HN 0.157 nan 8.210 nan 0.000 0.441 238 G N 5.263 114.219 108.800 0.261 0.000 2.526 238 G HA2 -0.109 3.848 3.960 -0.006 0.000 0.250 238 G HA3 -0.109 3.848 3.960 -0.006 0.000 0.250 238 G C -0.671 174.332 174.900 0.171 0.000 1.289 238 G CA -0.889 44.303 45.100 0.153 0.000 0.947 238 G HN 0.566 nan 8.290 nan 0.000 0.517 239 T N 0.852 115.338 114.554 -0.113 0.000 2.779 239 T HA 0.657 5.004 4.350 -0.006 0.000 0.280 239 T C -0.983 173.540 174.700 -0.295 0.000 0.987 239 T CA -0.022 62.052 62.100 -0.043 0.000 0.966 239 T CB 0.900 69.736 68.868 -0.053 0.000 0.933 239 T HN 0.556 nan 8.240 nan 0.000 0.442 240 F N 1.813 121.833 119.950 0.117 0.000 2.518 240 F HA 0.392 4.915 4.527 -0.007 0.000 0.323 240 F C 0.914 176.748 175.800 0.056 0.000 1.129 240 F CA -1.066 57.002 58.000 0.114 0.000 0.920 240 F CB 1.556 40.701 39.000 0.241 0.000 1.160 240 F HN 0.517 nan 8.300 nan 0.000 0.440 241 Q N 3.363 123.250 119.800 0.145 0.000 2.439 241 Q HA -0.340 3.996 4.340 -0.006 0.000 0.325 241 Q C 0.027 176.048 176.000 0.034 0.000 1.372 241 Q CA 0.739 56.586 55.803 0.074 0.000 0.909 241 Q CB -1.082 27.686 28.738 0.051 0.000 1.167 241 Q HN 0.912 nan 8.270 nan 0.000 0.418 242 N N -3.008 115.707 118.700 0.025 0.000 2.936 242 N HA -0.167 4.569 4.740 -0.006 0.000 0.236 242 N C -0.663 174.843 175.510 -0.007 0.000 0.930 242 N CA 1.241 54.292 53.050 0.002 0.000 0.966 242 N CB -0.861 37.621 38.487 -0.009 0.000 1.090 242 N HN 0.253 nan 8.380 nan 0.000 0.592 243 V N 2.288 122.208 119.914 0.010 0.000 2.334 243 V HA 0.241 4.357 4.120 -0.006 0.000 0.281 243 V C 0.422 176.536 176.094 0.033 0.000 1.016 243 V CA -0.883 61.390 62.300 -0.046 0.000 0.832 243 V CB 1.741 33.453 31.823 -0.184 0.000 0.999 243 V HN 0.188 nan 8.190 nan 0.000 0.439 244 D N 3.593 124.007 120.400 0.024 0.000 2.478 244 D HA 0.156 4.793 4.640 -0.006 0.000 0.269 244 D C 0.289 176.651 176.300 0.103 0.000 1.232 244 D CA -0.729 53.324 54.000 0.089 0.000 1.059 244 D CB 0.718 41.545 40.800 0.044 0.000 1.104 244 D HN 0.265 nan 8.370 nan 0.000 0.566 245 N N -1.213 117.572 118.700 0.142 0.000 2.234 245 N HA 0.319 5.056 4.740 -0.006 0.000 0.227 245 N C 0.352 175.912 175.510 0.083 0.000 1.151 245 N CA 0.449 53.592 53.050 0.154 0.000 0.865 245 N CB 0.831 39.445 38.487 0.212 0.000 1.066 245 N HN 0.767 nan 8.380 nan 0.000 0.515 246 G N 2.124 110.953 108.800 0.048 0.000 2.746 246 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.685 246 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.685 246 G C -2.040 172.868 174.900 0.014 0.000 1.350 246 G CA -0.629 44.486 45.100 0.025 0.000 0.837 246 G HN 0.010 nan 8.290 nan 0.000 0.564 247 P HA 0.026 nan 4.420 nan 0.000 0.233 247 P C 0.529 177.824 177.300 -0.007 0.000 1.167 247 P CA 1.031 64.129 63.100 -0.004 0.000 0.770 247 P CB -0.015 31.682 31.700 -0.006 0.000 0.837 248 N N 0.112 118.811 118.700 -0.002 0.000 2.553 248 N HA 0.026 4.762 4.740 -0.006 0.000 0.298 248 N C 1.204 176.716 175.510 0.003 0.000 1.596 248 N CA -0.299 52.748 53.050 -0.004 0.000 0.910 248 N CB 0.179 38.665 38.487 -0.001 0.000 1.336 248 N HN 0.229 nan 8.380 nan 0.000 0.497 249 E N 0.842 121.039 120.200 -0.005 0.000 2.085 249 E HA -0.333 4.013 4.350 -0.006 0.000 0.194 249 E C 1.393 177.975 176.600 -0.030 0.000 0.994 249 E CA 1.236 57.637 56.400 0.002 0.000 0.801 249 E CB 0.042 29.741 29.700 -0.001 0.000 0.743 249 E HN 0.554 nan 8.360 nan 0.000 0.453 250 E N 1.022 121.164 120.200 -0.097 0.000 2.031 250 E HA -0.206 4.140 4.350 -0.006 0.000 0.193 250 E C 2.159 178.782 176.600 0.038 0.000 0.994 250 E CA 1.367 57.686 56.400 -0.136 0.000 0.800 250 E CB -0.240 29.343 29.700 -0.196 0.000 0.752 250 E HN 0.380 nan 8.360 nan 0.000 0.447 251 A N 1.117 123.961 122.820 0.039 0.000 1.902 251 A HA -0.218 4.098 4.320 -0.006 0.000 0.217 251 A C 1.848 179.501 177.584 0.116 0.000 1.181 251 A CA 1.950 54.034 52.037 0.078 0.000 0.623 251 A CB -0.628 18.401 19.000 0.047 0.000 0.818 251 A HN 0.305 nan 8.150 nan 0.000 0.443 252 D N -0.070 120.387 120.400 0.095 0.000 2.218 252 D HA -0.007 4.629 4.640 -0.006 0.000 0.204 252 D C 2.135 178.546 176.300 0.184 0.000 0.976 252 D CA 1.317 55.396 54.000 0.132 0.000 0.853 252 D CB -0.300 40.555 40.800 0.092 0.000 0.939 252 D HN 0.446 nan 8.370 nan 0.000 0.481 253 A N 0.478 123.391 122.820 0.155 0.000 1.872 253 A HA -0.063 4.254 4.320 -0.006 0.000 0.214 253 A C 2.325 180.008 177.584 0.165 0.000 1.187 253 A CA 0.668 52.807 52.037 0.170 0.000 0.614 253 A CB -0.669 18.462 19.000 0.219 0.000 0.826 253 A HN 0.194 nan 8.150 nan 0.000 0.442 254 L N -1.794 119.542 121.223 0.188 0.000 2.083 254 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 254 L C 2.603 179.530 176.870 0.095 0.000 1.083 254 L CA 1.771 56.687 54.840 0.127 0.000 0.752 254 L CB -0.725 41.418 42.059 0.139 0.000 0.899 254 L HN 0.625 nan 8.230 nan 0.000 0.433 255 Y N 0.934 121.264 120.300 0.050 0.000 2.114 255 Y HA -0.296 4.250 4.550 -0.007 0.000 0.284 255 Y C 2.409 178.329 175.900 0.032 0.000 1.143 255 Y CA 1.691 59.813 58.100 0.037 0.000 1.135 255 Y CB -0.301 38.179 38.460 0.034 0.000 0.980 255 Y HN 0.039 nan 8.280 nan 0.000 0.499 256 L N 0.657 121.848 121.223 -0.054 0.000 2.042 256 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 256 L C 2.161 178.935 176.870 -0.160 0.000 1.076 256 L CA 1.897 56.659 54.840 -0.129 0.000 0.749 256 L CB -0.912 41.174 42.059 0.046 0.000 0.893 256 L HN 0.414 nan 8.230 nan 0.000 0.432 257 I N -0.677 119.836 120.570 -0.094 0.000 2.315 257 I HA -0.254 3.912 4.170 -0.006 0.000 0.248 257 I C 2.377 178.464 176.117 -0.051 0.000 1.117 257 I CA 1.252 62.507 61.300 -0.075 0.000 1.404 257 I CB -0.372 37.587 38.000 -0.068 0.000 1.071 257 I HN 0.338 nan 8.210 nan 0.000 0.419 258 E N 0.456 120.593 120.200 -0.105 0.000 2.110 258 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 258 E C 2.102 178.626 176.600 -0.127 0.000 0.988 258 E CA 0.874 57.215 56.400 -0.097 0.000 0.804 258 E CB 0.046 29.684 29.700 -0.102 0.000 0.745 258 E HN 0.380 nan 8.360 nan 0.000 0.458 259 E N 0.623 120.671 120.200 -0.253 0.000 2.072 259 E HA -0.130 4.216 4.350 -0.006 0.000 0.191 259 E C 2.259 178.802 176.600 -0.095 0.000 0.985 259 E CA 0.660 56.925 56.400 -0.225 0.000 0.801 259 E CB -0.150 29.330 29.700 -0.368 0.000 0.750 259 E HN 0.306 nan 8.360 nan 0.000 0.452 260 L N 0.479 121.666 121.223 -0.061 0.000 2.083 260 L HA -0.147 4.189 4.340 -0.006 0.000 0.209 260 L C 2.529 179.468 176.870 0.114 0.000 1.083 260 L CA 1.045 55.899 54.840 0.023 0.000 0.752 260 L CB -0.542 41.528 42.059 0.018 0.000 0.899 260 L HN 0.054 nan 8.230 nan 0.000 0.433 261 A N 0.292 123.194 122.820 0.136 0.000 1.940 261 A HA -0.237 4.079 4.320 -0.006 0.000 0.219 261 A C 2.272 179.870 177.584 0.024 0.000 1.176 261 A CA 1.705 53.791 52.037 0.081 0.000 0.631 261 A CB -0.386 18.623 19.000 0.016 0.000 0.814 261 A HN 0.345 nan 8.150 nan 0.000 0.446 262 K N -0.980 119.427 120.400 0.012 0.000 2.281 262 K HA -0.130 4.187 4.320 -0.006 0.000 0.203 262 K C 1.790 178.384 176.600 -0.009 0.000 1.046 262 K CA 1.346 57.633 56.287 -0.001 0.000 0.938 262 K CB -0.093 32.398 32.500 -0.015 0.000 0.737 262 K HN 0.234 nan 8.250 nan 0.000 0.458 263 R N -0.374 120.123 120.500 -0.006 0.000 2.297 263 R HA 0.067 4.403 4.340 -0.006 0.000 0.197 263 R C 0.783 177.067 176.300 -0.027 0.000 0.943 263 R CA 0.567 56.658 56.100 -0.014 0.000 1.038 263 R CB 0.039 30.332 30.300 -0.011 0.000 0.957 263 R HN 0.305 nan 8.270 nan 0.000 0.484 264 G N 2.062 110.838 108.800 -0.040 0.000 2.356 264 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.296 264 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.296 264 G C 0.368 175.221 174.900 -0.078 0.000 1.022 264 G CA 0.642 45.691 45.100 -0.086 0.000 0.961 264 G HN 0.483 nan 8.290 nan 0.000 0.510 265 I N -3.253 117.303 120.570 -0.023 0.000 3.138 265 I HA 0.592 4.759 4.170 -0.006 0.000 0.288 265 I C 1.672 177.796 176.117 0.013 0.000 1.148 265 I CA -0.284 61.009 61.300 -0.011 0.000 1.315 265 I CB 0.294 38.302 38.000 0.014 0.000 1.426 265 I HN 0.141 nan 8.210 nan 0.000 0.615 266 A N 2.813 125.608 122.820 -0.042 0.000 1.877 266 A HA -0.029 4.287 4.320 -0.006 0.000 0.216 266 A C 0.683 178.410 177.584 0.238 0.000 1.186 266 A CA 1.992 54.038 52.037 0.016 0.000 0.620 266 A CB -0.673 18.286 19.000 -0.067 0.000 0.822 266 A HN 0.960 nan 8.150 nan 0.000 0.443 267 Y N -4.670 115.749 120.300 0.199 0.000 2.677 267 Y HA 0.638 5.184 4.550 -0.006 0.000 0.334 267 Y C -1.490 174.405 175.900 -0.007 0.000 1.196 267 Y CA -2.445 55.796 58.100 0.235 0.000 1.059 267 Y CB 0.590 39.106 38.460 0.093 0.000 1.315 267 Y HN 0.149 nan 8.280 nan 0.000 0.455 268 L N 3.105 124.335 121.223 0.012 0.000 2.319 268 L HA 0.507 4.843 4.340 -0.006 0.000 0.281 268 L C -1.310 175.570 176.870 0.016 0.000 1.005 268 L CA -0.341 54.284 54.840 -0.358 0.000 0.828 268 L CB 0.962 42.329 42.059 -1.152 0.000 1.227 268 L HN 0.925 nan 8.230 nan 0.000 0.415 269 H N 6.095 125.180 119.070 0.025 0.000 2.556 269 H HA 0.511 5.063 4.556 -0.006 0.000 0.310 269 H C -0.988 174.286 175.328 -0.090 0.000 1.057 269 H CA -0.870 55.163 56.048 -0.025 0.000 1.264 269 H CB 0.916 30.718 29.762 0.067 0.000 1.404 269 H HN 0.594 nan 8.280 nan 0.000 0.462 270 M N 4.121 123.821 119.600 0.166 0.000 2.101 270 M HA 0.113 4.590 4.480 -0.006 0.000 0.340 270 M C -0.122 176.194 176.300 0.026 0.000 1.057 270 M CA -0.517 54.817 55.300 0.058 0.000 0.984 270 M CB 1.756 34.419 32.600 0.105 0.000 1.560 270 M HN 0.422 nan 8.290 nan 0.000 0.435 271 S N 2.643 118.308 115.700 -0.058 0.000 2.411 271 S HA 0.160 4.626 4.470 -0.006 0.000 0.304 271 S C 0.898 175.586 174.600 0.147 0.000 1.098 271 S CA -0.405 57.814 58.200 0.031 0.000 1.068 271 S CB 0.224 63.458 63.200 0.057 0.000 1.032 271 S HN 0.726 nan 8.310 nan 0.000 0.511 272 E N 2.608 122.861 120.200 0.089 0.000 2.208 272 E HA 0.009 4.355 4.350 -0.006 0.000 0.193 272 E C 0.723 177.510 176.600 0.313 0.000 0.988 272 E CA 0.496 56.879 56.400 -0.028 0.000 0.828 272 E CB 0.273 29.686 29.700 -0.477 0.000 0.763 272 E HN 0.601 nan 8.360 nan 0.000 0.478 273 T N -0.541 114.231 114.554 0.363 0.000 2.889 273 T HA 0.050 4.396 4.350 -0.006 0.000 0.315 273 T C -1.684 173.155 174.700 0.232 0.000 1.291 273 T CA -1.061 61.184 62.100 0.241 0.000 1.028 273 T CB 1.819 70.739 68.868 0.085 0.000 1.235 273 T HN -0.052 nan 8.240 nan 0.000 0.491 274 D N 1.859 122.150 120.400 -0.183 0.000 2.360 274 D HA 0.136 4.772 4.640 -0.006 0.000 0.242 274 D C 1.552 177.849 176.300 -0.005 0.000 1.184 274 D CA -0.294 53.630 54.000 -0.126 0.000 0.930 274 D CB 0.938 41.520 40.800 -0.364 0.000 1.161 274 D HN 0.598 nan 8.370 nan 0.000 0.447 275 L N 1.938 123.183 121.223 0.038 0.000 2.187 275 L HA -0.174 4.163 4.340 -0.006 0.000 0.213 275 L C 2.304 179.203 176.870 0.048 0.000 1.100 275 L CA 1.243 56.127 54.840 0.073 0.000 0.765 275 L CB -0.355 41.773 42.059 0.114 0.000 0.904 275 L HN 0.433 nan 8.230 nan 0.000 0.437 276 A N -0.242 122.585 122.820 0.011 0.000 2.238 276 A HA 0.392 4.709 4.320 -0.006 0.000 0.208 276 A C 1.186 178.758 177.584 -0.019 0.000 1.177 276 A CA 0.723 52.760 52.037 0.001 0.000 0.804 276 A CB -0.494 18.498 19.000 -0.013 0.000 0.823 276 A HN 0.480 nan 8.150 nan 0.000 0.482 277 G N -2.978 105.804 108.800 -0.030 0.000 2.663 277 G HA2 0.483 4.439 3.960 -0.006 0.000 0.686 277 G HA3 0.483 4.439 3.960 -0.006 0.000 0.686 277 G C -0.013 174.841 174.900 -0.076 0.000 1.288 277 G CA -0.507 44.575 45.100 -0.031 0.000 0.836 277 G HN 1.989 nan 8.290 nan 0.000 0.584 278 G N -0.873 107.900 108.800 -0.045 0.000 2.441 278 G HA2 0.660 4.616 3.960 -0.006 0.000 0.294 278 G HA3 0.660 4.616 3.960 -0.006 0.000 0.294 278 G C -0.898 174.006 174.900 0.007 0.000 1.393 278 G CA -0.406 44.664 45.100 -0.050 0.000 0.796 278 G HN 0.732 nan 8.290 nan 0.000 0.494 279 K N 1.621 122.035 120.400 0.024 0.000 2.350 279 K HA 0.328 4.645 4.320 -0.006 0.000 0.279 279 K C -1.852 174.815 176.600 0.112 0.000 1.027 279 K CA -0.873 55.442 56.287 0.046 0.000 0.969 279 K CB 0.855 33.371 32.500 0.026 0.000 0.954 279 K HN 0.348 nan 8.250 nan 0.000 0.474 280 P HA -0.001 nan 4.420 nan 0.000 0.272 280 P C -0.972 176.490 177.300 0.271 0.000 1.230 280 P CA -0.182 63.010 63.100 0.154 0.000 0.788 280 P CB 0.403 32.148 31.700 0.075 0.000 0.949 281 Y N 0.521 120.870 120.300 0.080 0.000 2.402 281 Y HA 0.109 4.655 4.550 -0.007 0.000 0.333 281 Y C 1.582 177.559 175.900 0.128 0.000 1.076 281 Y CA -0.464 57.726 58.100 0.151 0.000 1.299 281 Y CB 0.238 38.841 38.460 0.240 0.000 1.197 281 Y HN 0.322 nan 8.280 nan 0.000 0.517 282 S N 1.645 117.487 115.700 0.237 0.000 2.592 282 S HA 0.154 4.620 4.470 -0.006 0.000 0.271 282 S C 0.874 175.589 174.600 0.191 0.000 1.326 282 S CA -0.713 57.586 58.200 0.165 0.000 1.024 282 S CB 1.033 64.299 63.200 0.110 0.000 0.921 282 S HN 0.758 nan 8.310 nan 0.000 0.527 283 E N 0.948 121.224 120.200 0.125 0.000 2.338 283 E HA -0.078 4.269 4.350 -0.006 0.000 0.197 283 E C 2.113 178.766 176.600 0.088 0.000 1.007 283 E CA 0.850 57.310 56.400 0.101 0.000 0.849 283 E CB -0.289 29.450 29.700 0.064 0.000 0.774 283 E HN 0.814 nan 8.360 nan 0.000 0.506 284 A N 0.864 123.744 122.820 0.100 0.000 1.872 284 A HA -0.166 4.150 4.320 -0.006 0.000 0.214 284 A C 1.895 179.549 177.584 0.117 0.000 1.187 284 A CA 0.849 52.940 52.037 0.089 0.000 0.614 284 A CB -0.590 18.462 19.000 0.086 0.000 0.826 284 A HN 0.352 nan 8.150 nan 0.000 0.442 285 F N 0.933 120.881 119.950 -0.004 0.000 2.134 285 F HA -0.110 4.413 4.527 -0.007 0.000 0.299 285 F C 2.309 178.111 175.800 0.002 0.000 1.097 285 F CA 1.582 59.561 58.000 -0.034 0.000 1.264 285 F CB -0.311 38.618 39.000 -0.118 0.000 1.001 285 F HN 0.110 nan 8.300 nan 0.000 0.479 286 R N -0.201 120.265 120.500 -0.056 0.000 2.096 286 R HA -0.166 4.171 4.340 -0.006 0.000 0.235 286 R C 2.239 178.461 176.300 -0.130 0.000 1.127 286 R CA 1.444 57.478 56.100 -0.108 0.000 0.968 286 R CB -0.443 29.897 30.300 0.067 0.000 0.861 286 R HN 0.398 nan 8.270 nan 0.000 0.440 287 Q N 0.732 120.493 119.800 -0.066 0.000 2.079 287 Q HA -0.117 4.219 4.340 -0.006 0.000 0.200 287 Q C 1.907 177.858 176.000 -0.081 0.000 0.974 287 Q CA 1.341 57.115 55.803 -0.048 0.000 0.840 287 Q CB -0.045 28.688 28.738 -0.008 0.000 0.898 287 Q HN 0.345 nan 8.270 nan 0.000 0.430 288 K N 0.060 120.396 120.400 -0.106 0.000 2.097 288 K HA -0.087 4.229 4.320 -0.006 0.000 0.206 288 K C 2.187 178.682 176.600 -0.175 0.000 1.049 288 K CA 1.117 57.342 56.287 -0.103 0.000 0.933 288 K CB -0.015 32.459 32.500 -0.044 0.000 0.717 288 K HN -0.012 nan 8.250 nan 0.000 0.442 289 V N 1.246 120.960 119.914 -0.332 0.000 2.307 289 V HA -0.194 3.922 4.120 -0.006 0.000 0.245 289 V C 2.390 178.399 176.094 -0.141 0.000 1.045 289 V CA 1.362 63.481 62.300 -0.302 0.000 1.024 289 V CB -0.428 31.131 31.823 -0.440 0.000 0.651 289 V HN 0.262 nan 8.190 nan 0.000 0.449 290 R N 1.168 121.598 120.500 -0.117 0.000 2.096 290 R HA -0.213 4.123 4.340 -0.006 0.000 0.240 290 R C 2.296 178.563 176.300 -0.054 0.000 1.139 290 R CA 2.386 58.454 56.100 -0.052 0.000 0.952 290 R CB -0.687 29.588 30.300 -0.041 0.000 0.854 290 R HN 0.850 nan 8.270 nan 0.000 0.436 291 E N -0.755 119.409 120.200 -0.059 0.000 2.347 291 E HA -0.125 4.221 4.350 -0.006 0.000 0.196 291 E C 1.746 178.281 176.600 -0.108 0.000 1.008 291 E CA 0.716 57.087 56.400 -0.048 0.000 0.852 291 E CB -0.147 29.543 29.700 -0.017 0.000 0.783 291 E HN 0.280 nan 8.360 nan 0.000 0.505 292 R N -0.530 119.892 120.500 -0.129 0.000 2.223 292 R HA 0.171 4.507 4.340 -0.006 0.000 0.198 292 R C -0.145 175.993 176.300 -0.270 0.000 0.984 292 R CA 0.117 56.122 56.100 -0.159 0.000 1.018 292 R CB 0.262 30.518 30.300 -0.073 0.000 0.945 292 R HN 0.078 nan 8.270 nan 0.000 0.479 293 F N 0.522 120.226 119.950 -0.411 0.000 2.444 293 F HA 0.241 4.765 4.527 -0.006 0.000 0.342 293 F C 0.266 175.811 175.800 -0.425 0.000 1.121 293 F CA -1.074 56.695 58.000 -0.386 0.000 0.997 293 F CB 1.144 40.031 39.000 -0.190 0.000 1.130 293 F HN -0.027 nan 8.300 nan 0.000 0.454 294 H N 3.035 121.749 119.070 -0.592 0.000 2.520 294 H HA 0.356 4.908 4.556 -0.006 0.000 0.284 294 H C 0.938 175.972 175.328 -0.489 0.000 1.037 294 H CA 0.068 55.870 56.048 -0.409 0.000 1.168 294 H CB 0.287 29.876 29.762 -0.289 0.000 1.497 294 H HN 0.652 nan 8.280 nan 0.000 0.547 295 G N -0.096 108.194 108.800 -0.850 0.000 2.938 295 G HA2 0.399 4.355 3.960 -0.006 0.000 0.258 295 G HA3 0.399 4.355 3.960 -0.006 0.000 0.258 295 G C -0.630 174.352 174.900 0.137 0.000 1.356 295 G CA -0.635 44.248 45.100 -0.362 0.000 1.052 295 G HN 0.065 nan 8.290 nan 0.000 0.550 296 V N 0.395 120.470 119.914 0.269 0.000 2.655 296 V HA 0.208 4.325 4.120 -0.006 0.000 0.300 296 V C 0.086 176.352 176.094 0.286 0.000 1.044 296 V CA 0.444 62.879 62.300 0.225 0.000 1.095 296 V CB 0.840 32.760 31.823 0.162 0.000 0.952 296 V HN 0.352 nan 8.190 nan 0.000 0.485 297 I N 6.035 126.660 120.570 0.093 0.000 2.389 297 I HA 0.461 4.627 4.170 -0.006 0.000 0.288 297 I C -0.472 175.545 176.117 -0.167 0.000 0.999 297 I CA -0.310 60.983 61.300 -0.012 0.000 1.129 297 I CB 1.638 39.639 38.000 0.001 0.000 1.288 297 I HN 0.418 nan 8.210 nan 0.000 0.444 298 I N 5.294 125.715 120.570 -0.248 0.000 2.354 298 I HA 0.465 4.631 4.170 -0.006 0.000 0.292 298 I C 0.686 176.604 176.117 -0.331 0.000 0.989 298 I CA -0.381 60.652 61.300 -0.445 0.000 1.188 298 I CB 1.696 39.245 38.000 -0.751 0.000 1.342 298 I HN 0.580 nan 8.210 nan 0.000 0.457 299 G N 4.269 112.795 108.800 -0.457 0.000 2.389 299 G HA2 0.796 4.753 3.960 -0.006 0.000 0.328 299 G HA3 0.796 4.753 3.960 -0.006 0.000 0.328 299 G C -1.061 173.443 174.900 -0.661 0.000 1.133 299 G CA -0.427 44.414 45.100 -0.432 0.000 0.891 299 G HN 0.808 nan 8.290 nan 0.000 0.485 300 A N 0.202 122.873 122.820 -0.247 0.000 2.574 300 A HA 0.981 5.297 4.320 -0.006 0.000 0.297 300 A C 0.325 178.027 177.584 0.197 0.000 1.062 300 A CA 0.394 52.370 52.037 -0.101 0.000 0.686 300 A CB 1.481 20.524 19.000 0.071 0.000 1.285 300 A HN 2.255 nan 8.150 nan 0.000 0.403 301 G N -0.355 108.605 108.800 0.266 0.000 2.033 301 G HA2 0.541 4.497 3.960 -0.006 0.000 0.088 301 G HA3 0.541 4.497 3.960 -0.006 0.000 0.088 301 G C 0.248 175.266 174.900 0.196 0.000 0.790 301 G CA 0.707 45.939 45.100 0.220 0.000 1.131 301 G HN 2.144 nan 8.290 nan 0.000 0.361 302 A N -0.105 122.797 122.820 0.137 0.000 2.812 302 A HA 0.722 5.038 4.320 -0.006 0.000 0.294 302 A C -0.453 177.182 177.584 0.085 0.000 1.014 302 A CA -0.397 51.702 52.037 0.105 0.000 1.024 302 A CB -0.321 18.704 19.000 0.042 0.000 1.162 302 A HN 0.464 nan 8.150 nan 0.000 0.511 303 Y N 1.368 121.686 120.300 0.031 0.000 2.597 303 Y HA 0.302 4.848 4.550 -0.006 0.000 0.336 303 Y C 1.544 177.582 175.900 0.231 0.000 1.216 303 Y CA 1.317 59.441 58.100 0.040 0.000 1.463 303 Y CB 0.762 39.117 38.460 -0.175 0.000 1.303 303 Y HN 0.455 nan 8.280 nan 0.000 0.576 304 T N -1.325 113.409 114.554 0.300 0.000 2.950 304 T HA 0.641 4.987 4.350 -0.006 0.000 0.288 304 T C 1.005 175.898 174.700 0.323 0.000 1.035 304 T CA -0.484 61.770 62.100 0.257 0.000 1.028 304 T CB 1.720 70.652 68.868 0.106 0.000 1.109 304 T HN 0.667 nan 8.240 nan 0.000 0.514 305 A N 0.685 123.636 122.820 0.218 0.000 1.940 305 A HA -0.082 4.235 4.320 -0.006 0.000 0.219 305 A C 2.085 179.750 177.584 0.135 0.000 1.176 305 A CA 1.793 53.947 52.037 0.196 0.000 0.631 305 A CB -1.058 17.984 19.000 0.071 0.000 0.814 305 A HN 0.896 nan 8.150 nan 0.000 0.446 306 E N -0.180 120.077 120.200 0.094 0.000 2.051 306 E HA -0.169 4.177 4.350 -0.006 0.000 0.192 306 E C 1.999 178.630 176.600 0.052 0.000 0.991 306 E CA 1.562 57.997 56.400 0.058 0.000 0.799 306 E CB -0.233 29.490 29.700 0.038 0.000 0.748 306 E HN 0.701 nan 8.360 nan 0.000 0.449 307 K N 0.134 120.567 120.400 0.054 0.000 2.097 307 K HA -0.094 4.222 4.320 -0.006 0.000 0.206 307 K C 2.010 178.665 176.600 0.092 0.000 1.049 307 K CA 1.185 57.474 56.287 0.004 0.000 0.933 307 K CB -0.110 32.303 32.500 -0.145 0.000 0.717 307 K HN 0.146 nan 8.250 nan 0.000 0.442 308 A N 1.530 124.472 122.820 0.203 0.000 1.877 308 A HA -0.156 4.161 4.320 -0.006 0.000 0.216 308 A C 1.918 179.523 177.584 0.034 0.000 1.186 308 A CA 1.455 53.591 52.037 0.165 0.000 0.620 308 A CB -0.441 18.619 19.000 0.100 0.000 0.822 308 A HN 0.331 nan 8.150 nan 0.000 0.443 309 E N -0.086 120.124 120.200 0.017 0.000 2.085 309 E HA -0.235 4.112 4.350 -0.006 0.000 0.194 309 E C 1.703 178.299 176.600 -0.006 0.000 0.994 309 E CA 1.647 58.035 56.400 -0.019 0.000 0.801 309 E CB -0.407 29.288 29.700 -0.008 0.000 0.743 309 E HN 0.754 nan 8.360 nan 0.000 0.453 310 D N 0.407 120.814 120.400 0.012 0.000 2.097 310 D HA -0.112 4.525 4.640 -0.006 0.000 0.195 310 D C 2.124 178.429 176.300 0.009 0.000 0.989 310 D CA 0.886 54.892 54.000 0.009 0.000 0.827 310 D CB -0.055 40.749 40.800 0.007 0.000 0.966 310 D HN 0.070 nan 8.370 nan 0.000 0.456 311 L N 0.016 121.253 121.223 0.023 0.000 2.109 311 L HA -0.014 4.323 4.340 -0.006 0.000 0.207 311 L C 2.481 179.349 176.870 -0.003 0.000 1.086 311 L CA 0.477 55.332 54.840 0.026 0.000 0.760 311 L CB -0.262 41.842 42.059 0.074 0.000 0.910 311 L HN 0.173 nan 8.230 nan 0.000 0.437 312 I N -0.117 120.437 120.570 -0.026 0.000 2.315 312 I HA -0.163 4.003 4.170 -0.006 0.000 0.248 312 I C 2.537 178.631 176.117 -0.038 0.000 1.117 312 I CA 1.290 62.555 61.300 -0.057 0.000 1.404 312 I CB -0.671 37.272 38.000 -0.096 0.000 1.071 312 I HN 0.256 nan 8.210 nan 0.000 0.419 313 G N 0.762 109.547 108.800 -0.025 0.000 2.443 313 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.219 313 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.219 313 G C 1.647 176.541 174.900 -0.009 0.000 1.131 313 G CA 0.297 45.387 45.100 -0.016 0.000 0.775 313 G HN 0.330 nan 8.290 nan 0.000 0.547 314 K N -0.083 120.314 120.400 -0.005 0.000 2.444 314 K HA 0.222 4.539 4.320 -0.006 0.000 0.193 314 K C 1.602 178.200 176.600 -0.003 0.000 1.024 314 K CA 0.355 56.642 56.287 -0.000 0.000 1.077 314 K CB 0.238 32.743 32.500 0.007 0.000 0.833 314 K HN 0.281 nan 8.250 nan 0.000 0.517 315 G N 1.523 110.317 108.800 -0.011 0.000 2.153 315 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.252 315 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.252 315 G C 0.629 175.521 174.900 -0.012 0.000 0.994 315 G CA 0.174 45.265 45.100 -0.014 0.000 0.698 315 G HN 0.275 nan 8.290 nan 0.000 0.521 316 L N -0.404 120.814 121.223 -0.009 0.000 2.270 316 L HA 0.369 4.705 4.340 -0.006 0.000 0.210 316 L C 1.688 178.549 176.870 -0.016 0.000 1.104 316 L CA 1.292 56.129 54.840 -0.005 0.000 0.804 316 L CB -0.172 41.896 42.059 0.014 0.000 0.937 316 L HN 0.650 nan 8.230 nan 0.000 0.450 317 I N -6.081 114.469 120.570 -0.035 0.000 3.191 317 I HA 0.351 4.518 4.170 -0.006 0.000 0.313 317 I C -0.570 175.482 176.117 -0.107 0.000 1.193 317 I CA -0.800 60.455 61.300 -0.074 0.000 0.968 317 I CB 2.078 40.016 38.000 -0.104 0.000 1.262 317 I HN -0.232 nan 8.210 nan 0.000 0.456 318 D N 1.576 121.883 120.400 -0.155 0.000 2.455 318 D HA 0.399 5.036 4.640 -0.006 0.000 0.228 318 D C 0.471 176.585 176.300 -0.310 0.000 1.070 318 D CA 0.558 54.453 54.000 -0.175 0.000 0.881 318 D CB 1.630 42.359 40.800 -0.117 0.000 1.087 318 D HN 0.680 nan 8.370 nan 0.000 0.498 319 A N 0.352 122.894 122.820 -0.464 0.000 2.602 319 A HA 0.602 4.918 4.320 -0.006 0.000 0.290 319 A C -1.697 175.408 177.584 -0.798 0.000 1.114 319 A CA -0.615 50.961 52.037 -0.769 0.000 0.683 319 A CB 2.249 20.407 19.000 -1.405 0.000 1.281 319 A HN -0.063 nan 8.150 nan 0.000 0.416 320 V N 0.172 119.549 119.914 -0.895 0.000 2.638 320 V HA 0.765 4.881 4.120 -0.006 0.000 0.306 320 V C -0.225 175.364 176.094 -0.842 0.000 1.052 320 V CA 0.089 61.814 62.300 -0.959 0.000 0.885 320 V CB 1.400 32.600 31.823 -1.039 0.000 0.999 320 V HN 1.973 nan 8.190 nan 0.000 0.424 321 A N 6.802 129.205 122.820 -0.694 0.000 2.249 321 A HA 0.815 5.131 4.320 -0.006 0.000 0.314 321 A C -0.932 176.474 177.584 -0.297 0.000 1.290 321 A CA -0.301 51.558 52.037 -0.296 0.000 0.893 321 A CB 0.145 19.076 19.000 -0.116 0.000 1.165 321 A HN 0.748 nan 8.150 nan 0.000 0.530 322 F N 2.033 122.054 119.950 0.118 0.000 2.408 322 F HA 0.529 5.052 4.527 -0.006 0.000 0.344 322 F C 1.332 177.244 175.800 0.186 0.000 1.112 322 F CA 0.537 58.620 58.000 0.139 0.000 1.096 322 F CB 2.048 41.118 39.000 0.118 0.000 1.129 322 F HN 0.663 nan 8.300 nan 0.000 0.486 323 G N 2.533 111.504 108.800 0.284 0.000 2.680 323 G HA2 0.014 3.971 3.960 -0.006 0.000 0.224 323 G HA3 0.014 3.971 3.960 -0.006 0.000 0.224 323 G C 1.479 176.436 174.900 0.095 0.000 1.454 323 G CA -0.183 45.016 45.100 0.165 0.000 0.900 323 G HN 0.533 nan 8.290 nan 0.000 0.570 324 R N 0.668 121.187 120.500 0.032 0.000 2.105 324 R HA -0.062 4.275 4.340 -0.006 0.000 0.239 324 R C 2.080 178.364 176.300 -0.027 0.000 1.135 324 R CA 1.607 57.675 56.100 -0.053 0.000 0.967 324 R CB -0.212 30.116 30.300 0.047 0.000 0.861 324 R HN 0.280 nan 8.270 nan 0.000 0.442 325 D N -0.521 119.887 120.400 0.015 0.000 2.178 325 D HA -0.165 4.471 4.640 -0.006 0.000 0.201 325 D C 1.479 177.670 176.300 -0.181 0.000 0.980 325 D CA 1.168 55.105 54.000 -0.105 0.000 0.842 325 D CB -0.094 40.594 40.800 -0.187 0.000 0.948 325 D HN 0.230 nan 8.370 nan 0.000 0.472 326 Y N 0.961 121.214 120.300 -0.078 0.000 2.337 326 Y HA 0.034 4.580 4.550 -0.006 0.000 0.293 326 Y C 2.303 178.099 175.900 -0.174 0.000 1.123 326 Y CA 0.165 58.204 58.100 -0.101 0.000 1.201 326 Y CB -0.169 38.276 38.460 -0.025 0.000 1.011 326 Y HN -0.068 nan 8.280 nan 0.000 0.545 327 I N -1.011 119.540 120.570 -0.033 0.000 2.226 327 I HA -0.314 3.852 4.170 -0.006 0.000 0.245 327 I C 2.238 178.043 176.117 -0.519 0.000 1.100 327 I CA 1.515 62.734 61.300 -0.134 0.000 1.374 327 I CB -0.366 37.487 38.000 -0.246 0.000 1.057 327 I HN 0.170 nan 8.210 nan 0.000 0.413 328 A N -0.377 122.043 122.820 -0.667 0.000 2.238 328 A HA 0.107 4.424 4.320 -0.006 0.000 0.210 328 A C 0.540 177.801 177.584 -0.539 0.000 1.179 328 A CA 0.265 51.577 52.037 -1.209 0.000 0.827 328 A CB -0.066 18.577 19.000 -0.595 0.000 0.856 328 A HN 0.373 nan 8.150 nan 0.000 0.488 329 N N 0.293 118.804 118.700 -0.315 0.000 2.609 329 N HA 0.179 4.915 4.740 -0.006 0.000 0.268 329 N C -2.603 172.821 175.510 -0.145 0.000 1.106 329 N CA -1.014 51.918 53.050 -0.196 0.000 0.823 329 N CB 1.990 40.332 38.487 -0.243 0.000 1.263 329 N HN 0.046 nan 8.380 nan 0.000 0.533 330 P HA -0.121 nan 4.420 nan 0.000 0.217 330 P C 0.252 177.580 177.300 0.046 0.000 1.150 330 P CA 1.438 64.554 63.100 0.027 0.000 0.832 330 P CB 0.230 31.932 31.700 0.002 0.000 0.787 331 D N -0.396 119.988 120.400 -0.027 0.000 2.894 331 D HA 0.020 4.656 4.640 -0.006 0.000 0.248 331 D C 1.441 177.672 176.300 -0.114 0.000 1.291 331 D CA -0.627 53.353 54.000 -0.034 0.000 0.840 331 D CB -0.541 40.242 40.800 -0.027 0.000 1.044 331 D HN -0.035 nan 8.370 nan 0.000 0.484 332 L N 0.367 121.434 121.223 -0.260 0.000 2.081 332 L HA -0.209 4.127 4.340 -0.006 0.000 0.212 332 L C 1.953 178.689 176.870 -0.223 0.000 1.080 332 L CA 1.449 56.049 54.840 -0.401 0.000 0.754 332 L CB -0.363 41.148 42.059 -0.914 0.000 0.893 332 L HN 0.045 nan 8.230 nan 0.000 0.433 333 V N -0.111 119.752 119.914 -0.085 0.000 2.255 333 V HA -0.350 3.766 4.120 -0.006 0.000 0.247 333 V C 2.779 178.863 176.094 -0.017 0.000 1.051 333 V CA 1.875 64.219 62.300 0.073 0.000 1.018 333 V CB -1.423 30.489 31.823 0.148 0.000 0.641 333 V HN 0.628 nan 8.190 nan 0.000 0.445 334 A N -0.189 122.595 122.820 -0.061 0.000 1.908 334 A HA -0.253 4.063 4.320 -0.006 0.000 0.218 334 A C 2.354 179.864 177.584 -0.123 0.000 1.181 334 A CA 2.073 54.045 52.037 -0.107 0.000 0.627 334 A CB -0.522 18.434 19.000 -0.073 0.000 0.818 334 A HN 0.540 nan 8.150 nan 0.000 0.445 335 R N -0.596 119.840 120.500 -0.106 0.000 2.073 335 R HA -0.023 4.313 4.340 -0.006 0.000 0.234 335 R C 2.092 178.337 176.300 -0.091 0.000 1.134 335 R CA 1.504 57.543 56.100 -0.102 0.000 0.952 335 R CB -0.524 29.706 30.300 -0.115 0.000 0.850 335 R HN 0.503 nan 8.270 nan 0.000 0.433 336 L N 0.433 121.615 121.223 -0.069 0.000 2.083 336 L HA -0.199 4.137 4.340 -0.006 0.000 0.209 336 L C 2.757 179.665 176.870 0.064 0.000 1.083 336 L CA 1.320 56.180 54.840 0.034 0.000 0.752 336 L CB -0.393 41.736 42.059 0.117 0.000 0.899 336 L HN 0.301 nan 8.230 nan 0.000 0.433 337 Q N 0.427 120.094 119.800 -0.221 0.000 2.119 337 Q HA -0.180 4.157 4.340 -0.006 0.000 0.201 337 Q C 1.930 177.751 176.000 -0.299 0.000 0.972 337 Q CA 1.374 56.770 55.803 -0.679 0.000 0.847 337 Q CB 0.223 28.305 28.738 -1.092 0.000 0.903 337 Q HN 0.364 nan 8.270 nan 0.000 0.433 338 K N -0.254 120.030 120.400 -0.194 0.000 2.426 338 K HA 0.022 4.338 4.320 -0.006 0.000 0.193 338 K C -0.193 176.364 176.600 -0.071 0.000 1.028 338 K CA 0.161 56.376 56.287 -0.120 0.000 1.047 338 K CB 0.578 33.017 32.500 -0.102 0.000 0.821 338 K HN 0.005 nan 8.250 nan 0.000 0.513 339 K N -0.653 119.714 120.400 -0.056 0.000 3.129 339 K HA -0.173 4.143 4.320 -0.006 0.000 0.273 339 K C -0.234 176.346 176.600 -0.034 0.000 1.123 339 K CA 0.800 57.070 56.287 -0.029 0.000 0.800 339 K CB -2.440 30.051 32.500 -0.015 0.000 1.238 339 K HN 0.334 nan 8.250 nan 0.000 0.492 340 A N 0.662 123.454 122.820 -0.047 0.000 2.259 340 A HA 0.406 4.722 4.320 -0.006 0.000 0.278 340 A C 0.443 178.003 177.584 -0.040 0.000 1.107 340 A CA -0.294 51.718 52.037 -0.041 0.000 0.828 340 A CB 0.441 19.413 19.000 -0.047 0.000 1.111 340 A HN 0.262 nan 8.150 nan 0.000 0.498 341 E N -0.400 119.781 120.200 -0.031 0.000 2.349 341 E HA 0.414 4.760 4.350 -0.006 0.000 0.265 341 E C -0.853 175.726 176.600 -0.034 0.000 1.064 341 E CA -0.171 56.213 56.400 -0.026 0.000 0.886 341 E CB 0.790 30.482 29.700 -0.013 0.000 1.036 341 E HN 0.465 nan 8.360 nan 0.000 0.413 342 L N 2.130 123.330 121.223 -0.037 0.000 2.375 342 L HA 0.299 4.635 4.340 -0.006 0.000 0.268 342 L C 0.406 177.271 176.870 -0.007 0.000 1.058 342 L CA -1.068 53.744 54.840 -0.047 0.000 0.803 342 L CB 0.591 42.605 42.059 -0.075 0.000 1.212 342 L HN 0.392 nan 8.230 nan 0.000 0.451 343 N N 1.979 120.685 118.700 0.010 0.000 2.508 343 N HA 0.215 4.951 4.740 -0.006 0.000 0.264 343 N C -2.281 173.286 175.510 0.094 0.000 1.216 343 N CA -0.923 52.176 53.050 0.082 0.000 0.943 343 N CB 0.242 38.839 38.487 0.182 0.000 1.113 343 N HN 0.382 nan 8.380 nan 0.000 0.447 344 P HA 0.082 nan 4.420 nan 0.000 0.272 344 P C -0.680 176.746 177.300 0.209 0.000 1.223 344 P CA -0.114 63.058 63.100 0.120 0.000 0.784 344 P CB 0.904 32.659 31.700 0.092 0.000 0.923 345 Q N 1.191 121.097 119.800 0.176 0.000 2.259 345 Q HA 0.327 4.663 4.340 -0.006 0.000 0.246 345 Q C 0.148 176.270 176.000 0.203 0.000 0.920 345 Q CA -0.212 55.744 55.803 0.256 0.000 0.895 345 Q CB 1.109 29.999 28.738 0.255 0.000 1.220 345 Q HN 0.316 nan 8.270 nan 0.000 0.439 346 R N 2.641 123.296 120.500 0.259 0.000 2.587 346 R HA 0.193 4.529 4.340 -0.006 0.000 0.283 346 R C -2.049 174.072 176.300 -0.299 0.000 1.472 346 R CA -1.567 54.554 56.100 0.035 0.000 1.578 346 R CB 0.695 31.041 30.300 0.077 0.000 1.130 346 R HN 0.468 nan 8.270 nan 0.000 0.602 347 P HA -0.293 nan 4.420 nan 0.000 0.217 347 P C 0.949 177.794 177.300 -0.759 0.000 1.151 347 P CA 1.381 63.589 63.100 -1.488 0.000 0.849 347 P CB 0.232 31.503 31.700 -0.714 0.000 0.787 348 E N -0.163 119.842 120.200 -0.325 0.000 2.219 348 E HA -0.162 4.185 4.350 -0.006 0.000 0.198 348 E C 0.945 177.517 176.600 -0.046 0.000 0.998 348 E CA 1.707 58.033 56.400 -0.122 0.000 0.818 348 E CB -0.818 28.840 29.700 -0.070 0.000 0.741 348 E HN 0.316 nan 8.360 nan 0.000 0.477 349 S N -0.854 114.820 115.700 -0.044 0.000 2.601 349 S HA 0.193 4.660 4.470 -0.006 0.000 0.244 349 S C 0.890 175.611 174.600 0.202 0.000 1.001 349 S CA -0.720 57.524 58.200 0.074 0.000 0.984 349 S CB -0.150 63.092 63.200 0.069 0.000 0.842 349 S HN 0.049 nan 8.310 nan 0.000 0.474 350 F N 1.831 121.762 119.950 -0.031 0.000 2.146 350 F HA 0.220 4.743 4.527 -0.007 0.000 0.298 350 F C 0.390 175.975 175.800 -0.359 0.000 1.096 350 F CA -0.409 57.453 58.000 -0.229 0.000 1.275 350 F CB -0.685 38.051 39.000 -0.441 0.000 1.008 350 F HN 0.279 nan 8.300 nan 0.000 0.480 351 Y N -0.350 120.096 120.300 0.244 0.000 2.335 351 Y HA 0.538 5.085 4.550 -0.005 0.000 0.338 351 Y C 0.842 176.775 175.900 0.055 0.000 0.977 351 Y CA -0.763 57.413 58.100 0.128 0.000 1.114 351 Y CB 0.880 39.434 38.460 0.157 0.000 1.182 351 Y HN 0.258 nan 8.280 nan 0.000 0.463 352 G N 1.191 110.074 108.800 0.138 0.000 2.750 352 G HA2 0.309 4.266 3.960 -0.006 0.000 0.228 352 G HA3 0.309 4.266 3.960 -0.006 0.000 0.228 352 G C 0.244 175.129 174.900 -0.025 0.000 1.367 352 G CA -0.170 44.955 45.100 0.041 0.000 0.871 352 G HN 1.821 nan 8.290 nan 0.000 0.560 353 G N -2.006 106.776 108.800 -0.032 0.000 2.499 353 G HA2 0.495 4.452 3.960 -0.006 0.000 0.232 353 G HA3 0.495 4.452 3.960 -0.006 0.000 0.232 353 G C 1.243 176.090 174.900 -0.088 0.000 1.251 353 G CA 1.162 46.237 45.100 -0.041 0.000 0.917 353 G HN 2.723 nan 8.290 nan 0.000 0.580 354 G N -2.423 106.333 108.800 -0.072 0.000 3.340 354 G HA2 0.737 4.693 3.960 -0.006 0.000 0.176 354 G HA3 0.737 4.693 3.960 -0.006 0.000 0.176 354 G C 1.422 176.309 174.900 -0.022 0.000 1.103 354 G CA 1.498 46.554 45.100 -0.074 0.000 0.779 354 G HN 1.953 nan 8.290 nan 0.000 0.673 355 A N -0.493 122.354 122.820 0.046 0.000 1.972 355 A HA 0.125 4.441 4.320 -0.006 0.000 0.219 355 A C 1.263 178.908 177.584 0.102 0.000 1.169 355 A CA 1.601 53.711 52.037 0.122 0.000 0.635 355 A CB -0.599 18.449 19.000 0.080 0.000 0.810 355 A HN 0.553 nan 8.150 nan 0.000 0.446 356 E N -0.468 119.755 120.200 0.039 0.000 2.415 356 E HA 0.316 4.662 4.350 -0.006 0.000 0.260 356 E C 1.019 177.629 176.600 0.017 0.000 1.016 356 E CA 0.586 56.986 56.400 0.001 0.000 0.924 356 E CB -0.208 29.483 29.700 -0.014 0.000 0.961 356 E HN 0.747 nan 8.360 nan 0.000 0.459 357 G N 3.454 112.217 108.800 -0.060 0.000 2.153 357 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.252 357 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.252 357 G C -0.036 175.034 174.900 0.282 0.000 0.994 357 G CA 0.624 45.708 45.100 -0.027 0.000 0.698 357 G HN 0.658 nan 8.290 nan 0.000 0.521 358 Y N -0.140 120.200 120.300 0.066 0.000 3.011 358 Y HA 0.230 4.777 4.550 -0.006 0.000 0.231 358 Y C 2.471 178.510 175.900 0.231 0.000 0.983 358 Y CA 2.078 60.239 58.100 0.101 0.000 1.429 358 Y CB 0.128 38.549 38.460 -0.065 0.000 1.491 358 Y HN 0.436 nan 8.280 nan 0.000 0.444 359 T N -2.025 112.614 114.554 0.143 0.000 3.054 359 T HA 0.129 4.476 4.350 -0.006 0.000 0.255 359 T C 0.394 175.140 174.700 0.077 0.000 1.035 359 T CA 0.444 62.587 62.100 0.071 0.000 0.941 359 T CB -0.146 68.758 68.868 0.060 0.000 1.026 359 T HN 0.387 nan 8.240 nan 0.000 0.533 360 D N -0.105 120.317 120.400 0.038 0.000 2.342 360 D HA 0.031 4.667 4.640 -0.006 0.000 0.221 360 D C -0.498 175.767 176.300 -0.059 0.000 1.101 360 D CA -0.607 53.374 54.000 -0.031 0.000 0.837 360 D CB -0.700 40.050 40.800 -0.083 0.000 0.938 360 D HN 0.398 nan 8.370 nan 0.000 0.508 361 Y N 2.324 122.650 120.300 0.042 0.000 2.404 361 Y HA 0.286 4.832 4.550 -0.007 0.000 0.344 361 Y C -1.702 174.208 175.900 0.016 0.000 0.995 361 Y CA -2.158 55.964 58.100 0.036 0.000 1.201 361 Y CB 0.733 39.222 38.460 0.048 0.000 1.151 361 Y HN -0.039 nan 8.280 nan 0.000 0.517 362 P HA 0.139 nan 4.420 nan 0.000 0.274 362 P C -0.544 176.794 177.300 0.063 0.000 1.237 362 P CA -0.271 62.877 63.100 0.080 0.000 0.793 362 P CB 1.414 33.144 31.700 0.050 0.000 0.977 363 S N 0.443 116.164 115.700 0.034 0.000 2.687 363 S HA 0.376 4.842 4.470 -0.006 0.000 0.283 363 S C 0.748 175.351 174.600 0.005 0.000 1.170 363 S CA -0.722 57.486 58.200 0.013 0.000 1.008 363 S CB 0.313 63.517 63.200 0.008 0.000 1.026 363 S HN 0.316 nan 8.310 nan 0.000 0.541 364 L N 0.000 121.218 121.223 -0.009 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 364 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 364 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502