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 2jbm_1_H DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.271 176.300 -0.048 0.000 2.045 4 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 5 A N 3.264 126.048 122.820 -0.060 0.000 1.948 5 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 5 A C 1.623 179.172 177.584 -0.057 0.000 1.177 5 A CA 1.753 53.742 52.037 -0.080 0.000 0.636 5 A CB -0.445 18.503 19.000 -0.086 0.000 0.815 5 A HN 0.741 nan 8.150 nan 0.000 0.449 6 E N -0.976 119.197 120.200 -0.045 0.000 2.204 6 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 6 E C 1.917 178.504 176.600 -0.021 0.000 0.989 6 E CA 0.642 57.019 56.400 -0.039 0.000 0.824 6 E CB -0.269 29.408 29.700 -0.037 0.000 0.756 6 E HN 0.629 nan 8.360 nan 0.000 0.477 7 G N 0.677 109.467 108.800 -0.017 0.000 2.712 7 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 7 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 7 G C 1.400 176.307 174.900 0.012 0.000 1.142 7 G CA -0.115 44.980 45.100 -0.008 0.000 0.789 7 G HN 0.057 nan 8.290 nan 0.000 0.535 8 L N 1.019 122.260 121.223 0.031 0.000 2.201 8 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 8 L C 3.093 180.089 176.870 0.211 0.000 1.105 8 L CA 1.465 56.361 54.840 0.095 0.000 0.775 8 L CB -1.302 40.769 42.059 0.020 0.000 0.913 8 L HN 0.327 nan 8.230 nan 0.000 0.440 9 A N 0.114 123.025 122.820 0.151 0.000 2.076 9 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 9 A C 2.292 179.841 177.584 -0.060 0.000 1.160 9 A CA 1.007 53.044 52.037 -0.001 0.000 0.653 9 A CB -0.530 18.424 19.000 -0.077 0.000 0.801 9 A HN 0.417 nan 8.150 nan 0.000 0.455 10 L N -0.823 120.388 121.223 -0.020 0.000 2.265 10 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 10 L C 2.117 178.966 176.870 -0.035 0.000 1.117 10 L CA 0.664 55.484 54.840 -0.034 0.000 0.782 10 L CB -0.593 41.454 42.059 -0.020 0.000 0.914 10 L HN 0.392 nan 8.230 nan 0.000 0.441 11 L N -0.142 121.075 121.223 -0.009 0.000 2.362 11 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 11 L C 0.692 177.535 176.870 -0.046 0.000 1.134 11 L CA 0.512 55.348 54.840 -0.006 0.000 0.807 11 L CB -0.129 41.966 42.059 0.060 0.000 0.927 11 L HN 0.233 nan 8.230 nan 0.000 0.447 12 L N 1.001 122.164 121.223 -0.100 0.000 2.264 12 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 12 L C -2.194 174.593 176.870 -0.138 0.000 1.039 12 L CA -1.982 52.765 54.840 -0.155 0.000 0.829 12 L CB 0.508 42.363 42.059 -0.340 0.000 1.211 12 L HN -0.203 nan 8.230 nan 0.000 0.427 13 P HA 0.105 nan 4.420 nan 0.000 0.268 13 P C -1.898 175.343 177.300 -0.098 0.000 1.204 13 P CA -1.130 61.919 63.100 -0.085 0.000 0.768 13 P CB 0.282 31.943 31.700 -0.065 0.000 0.842 14 P HA -0.108 nan 4.420 nan 0.000 0.219 14 P C 1.168 178.418 177.300 -0.084 0.000 1.150 14 P CA 0.982 64.027 63.100 -0.092 0.000 0.814 14 P CB 0.078 31.735 31.700 -0.072 0.000 0.787 15 V N 0.378 120.250 119.914 -0.070 0.000 2.379 15 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 15 V C 2.582 178.632 176.094 -0.074 0.000 1.044 15 V CA 2.414 64.675 62.300 -0.065 0.000 1.036 15 V CB -1.907 29.886 31.823 -0.051 0.000 0.664 15 V HN 0.169 nan 8.190 nan 0.000 0.453 16 T N 0.717 115.229 114.554 -0.070 0.000 2.684 16 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 16 T C 1.927 176.571 174.700 -0.093 0.000 1.036 16 T CA 1.541 63.602 62.100 -0.067 0.000 1.148 16 T CB -0.315 68.527 68.868 -0.044 0.000 0.863 16 T HN 0.269 nan 8.240 nan 0.000 0.436 17 L N 0.719 121.878 121.223 -0.106 0.000 2.012 17 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 17 L C 3.127 179.895 176.870 -0.171 0.000 1.073 17 L CA 1.408 56.170 54.840 -0.130 0.000 0.748 17 L CB -0.829 41.131 42.059 -0.165 0.000 0.891 17 L HN 0.281 nan 8.230 nan 0.000 0.431 18 A N 0.052 122.790 122.820 -0.136 0.000 1.883 18 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 18 A C 2.524 180.010 177.584 -0.163 0.000 1.186 18 A CA 1.879 53.838 52.037 -0.131 0.000 0.624 18 A CB -0.688 18.257 19.000 -0.092 0.000 0.822 18 A HN 0.427 nan 8.150 nan 0.000 0.444 19 A N -0.842 121.886 122.820 -0.154 0.000 1.902 19 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 19 A C 2.112 179.542 177.584 -0.256 0.000 1.181 19 A CA 1.713 53.656 52.037 -0.157 0.000 0.623 19 A CB -0.591 18.343 19.000 -0.109 0.000 0.818 19 A HN 0.503 nan 8.150 nan 0.000 0.443 20 L N -0.196 120.813 121.223 -0.357 0.000 1.994 20 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 20 L C 2.533 178.709 176.870 -1.156 0.000 1.071 20 L CA 1.789 56.223 54.840 -0.676 0.000 0.745 20 L CB -0.693 40.990 42.059 -0.627 0.000 0.892 20 L HN 0.177 nan 8.230 nan 0.000 0.431 21 V N -0.129 119.270 119.914 -0.859 0.000 2.332 21 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 21 V C 2.260 178.197 176.094 -0.263 0.000 1.055 21 V CA 1.974 63.946 62.300 -0.548 0.000 1.038 21 V CB -0.689 30.994 31.823 -0.234 0.000 0.651 21 V HN 0.460 nan 8.190 nan 0.000 0.450 22 D N 0.232 120.497 120.400 -0.225 0.000 2.123 22 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 22 D C 2.433 178.681 176.300 -0.087 0.000 0.992 22 D CA 1.834 55.761 54.000 -0.121 0.000 0.833 22 D CB -0.390 40.348 40.800 -0.104 0.000 0.954 22 D HN 0.608 nan 8.370 nan 0.000 0.455 23 S N -0.263 115.350 115.700 -0.145 0.000 2.382 23 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 23 S C 1.967 176.635 174.600 0.114 0.000 1.027 23 S CA 0.595 58.770 58.200 -0.042 0.000 0.991 23 S CB -0.654 62.510 63.200 -0.060 0.000 0.823 23 S HN 0.269 nan 8.310 nan 0.000 0.469 24 W N 1.715 123.016 121.300 0.001 0.000 2.381 24 W HA 0.245 4.905 4.660 -0.000 0.000 0.301 24 W C 2.256 178.754 176.519 -0.035 0.000 1.205 24 W CA -0.237 57.100 57.345 -0.013 0.000 1.285 24 W CB -1.350 28.108 29.460 -0.003 0.000 1.133 24 W HN 0.329 nan 8.180 nan 0.000 0.521 25 L N -0.093 121.236 121.223 0.177 0.000 2.093 25 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 25 L C 2.755 179.653 176.870 0.047 0.000 1.085 25 L CA 1.385 56.267 54.840 0.069 0.000 0.755 25 L CB -0.788 41.278 42.059 0.011 0.000 0.904 25 L HN -0.078 nan 8.230 nan 0.000 0.435 26 R N 0.395 120.923 120.500 0.046 0.000 2.096 26 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 26 R C 2.222 178.548 176.300 0.043 0.000 1.127 26 R CA 1.693 57.812 56.100 0.032 0.000 0.968 26 R CB -0.113 30.200 30.300 0.022 0.000 0.861 26 R HN 0.383 nan 8.270 nan 0.000 0.440 27 E N 0.085 120.326 120.200 0.069 0.000 2.085 27 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 27 E C 1.166 177.789 176.600 0.039 0.000 0.994 27 E CA 1.823 58.259 56.400 0.059 0.000 0.801 27 E CB -0.089 29.660 29.700 0.082 0.000 0.743 27 E HN 0.263 nan 8.360 nan 0.000 0.453 28 D N -1.032 119.392 120.400 0.040 0.000 2.289 28 D HA -0.035 4.605 4.640 -0.000 0.000 0.207 28 D C -0.556 175.760 176.300 0.026 0.000 0.966 28 D CA 0.328 54.342 54.000 0.023 0.000 0.868 28 D CB 0.339 41.147 40.800 0.014 0.000 0.943 28 D HN 0.070 nan 8.370 nan 0.000 0.514 29 C N 1.333 120.648 119.300 0.025 0.000 3.362 29 C HA 0.375 4.835 4.460 -0.000 0.000 0.276 29 C C -1.777 173.219 174.990 0.011 0.000 1.102 29 C CA -1.138 57.892 59.018 0.019 0.000 1.361 29 C CB 0.478 28.223 27.740 0.007 0.000 1.822 29 C HN 0.136 nan 8.230 nan 0.000 0.538 30 P HA 0.167 nan 4.420 nan 0.000 0.229 30 P C 0.850 178.150 177.300 0.001 0.000 1.160 30 P CA 1.236 64.344 63.100 0.014 0.000 0.777 30 P CB 0.594 32.307 31.700 0.023 0.000 0.814 31 G N -0.279 108.516 108.800 -0.009 0.000 3.359 31 G HA2 0.456 4.415 3.960 -0.000 0.000 0.187 31 G HA3 0.456 4.415 3.960 -0.000 0.000 0.187 31 G C -0.855 173.980 174.900 -0.108 0.000 1.294 31 G CA -0.516 44.561 45.100 -0.038 0.000 0.769 31 G HN 0.035 nan 8.290 nan 0.000 0.733 32 L N 1.455 122.541 121.223 -0.227 0.000 2.397 32 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 32 L C -0.130 176.439 176.870 -0.501 0.000 1.148 32 L CA -0.534 54.041 54.840 -0.442 0.000 0.825 32 L CB 0.960 42.568 42.059 -0.751 0.000 1.117 32 L HN 0.378 nan 8.230 nan 0.000 0.456 33 N N 1.594 120.103 118.700 -0.318 0.000 3.083 33 N HA 0.111 4.851 4.740 -0.000 0.000 0.260 33 N C 0.584 176.019 175.510 -0.126 0.000 1.163 33 N CA -0.160 52.800 53.050 -0.150 0.000 1.060 33 N CB 0.083 38.550 38.487 -0.033 0.000 1.345 33 N HN 0.372 nan 8.380 nan 0.000 0.515 34 Y N 1.161 121.475 120.300 0.024 0.000 2.139 34 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 34 Y C 2.255 178.168 175.900 0.022 0.000 1.179 34 Y CA 1.623 59.734 58.100 0.019 0.000 1.161 34 Y CB -0.370 38.099 38.460 0.015 0.000 0.970 34 Y HN 0.562 nan 8.280 nan 0.000 0.511 35 A N 0.163 123.092 122.820 0.182 0.000 2.121 35 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 35 A C 2.383 180.024 177.584 0.095 0.000 1.154 35 A CA 1.195 53.305 52.037 0.123 0.000 0.679 35 A CB -1.040 18.024 19.000 0.107 0.000 0.795 35 A HN 0.440 nan 8.150 nan 0.000 0.458 36 A N 0.087 122.959 122.820 0.087 0.000 1.978 36 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 36 A C 2.000 179.598 177.584 0.023 0.000 1.170 36 A CA 1.434 53.522 52.037 0.084 0.000 0.636 36 A CB -0.531 18.517 19.000 0.080 0.000 0.810 36 A HN 0.508 nan 8.150 nan 0.000 0.448 37 L N -0.541 120.696 121.223 0.024 0.000 2.275 37 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 37 L C 2.252 179.135 176.870 0.022 0.000 1.119 37 L CA 0.535 55.382 54.840 0.010 0.000 0.790 37 L CB -0.440 41.637 42.059 0.030 0.000 0.919 37 L HN 0.254 nan 8.230 nan 0.000 0.443 38 V N -0.637 119.302 119.914 0.041 0.000 2.407 38 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 38 V C 2.551 178.666 176.094 0.036 0.000 1.041 38 V CA 1.882 64.206 62.300 0.040 0.000 1.040 38 V CB -0.179 31.674 31.823 0.050 0.000 0.671 38 V HN 0.579 nan 8.190 nan 0.000 0.455 39 S N -0.520 115.208 115.700 0.046 0.000 2.439 39 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 39 S C 1.345 175.966 174.600 0.034 0.000 1.029 39 S CA 0.640 58.870 58.200 0.050 0.000 0.946 39 S CB 0.066 63.312 63.200 0.077 0.000 0.797 39 S HN 1.216 nan 8.310 nan 0.000 0.504 40 G N 1.130 109.935 108.800 0.008 0.000 2.750 40 G HA2 0.120 4.080 3.960 -0.000 0.000 0.228 40 G HA3 0.120 4.080 3.960 -0.000 0.000 0.228 40 G C 0.380 175.267 174.900 -0.021 0.000 1.367 40 G CA -0.180 44.895 45.100 -0.041 0.000 0.871 40 G HN 1.395 nan 8.290 nan 0.000 0.560 41 A N -0.011 122.781 122.820 -0.048 0.000 2.503 41 A HA 0.708 5.028 4.320 -0.000 0.000 0.263 41 A C 1.514 179.147 177.584 0.082 0.000 1.258 41 A CA 1.388 53.462 52.037 0.062 0.000 0.936 41 A CB -0.267 18.687 19.000 -0.076 0.000 1.070 41 A HN 2.389 nan 8.150 nan 0.000 0.522 42 G N 1.282 110.105 108.800 0.039 0.000 2.353 42 G HA2 0.385 4.345 3.960 -0.000 0.000 0.239 42 G HA3 0.385 4.345 3.960 -0.000 0.000 0.239 42 G C -2.707 172.201 174.900 0.012 0.000 1.295 42 G CA -0.546 44.564 45.100 0.017 0.000 0.884 42 G HN 0.171 nan 8.290 nan 0.000 0.537 43 P HA 0.159 nan 4.420 nan 0.000 0.264 43 P C -0.248 177.016 177.300 -0.061 0.000 1.193 43 P CA 0.315 63.398 63.100 -0.028 0.000 0.763 43 P CB 1.000 32.682 31.700 -0.029 0.000 0.810 44 S N 2.118 117.763 115.700 -0.092 0.000 2.661 44 S HA 0.619 5.089 4.470 -0.000 0.000 0.285 44 S C -1.017 173.445 174.600 -0.230 0.000 1.138 44 S CA -0.750 57.360 58.200 -0.150 0.000 0.855 44 S CB 1.676 64.809 63.200 -0.112 0.000 1.136 44 S HN 0.308 nan 8.310 nan 0.000 0.484 45 Q N 0.220 119.790 119.800 -0.384 0.000 2.372 45 Q HA 0.821 5.161 4.340 -0.000 0.000 0.273 45 Q C -1.261 174.410 176.000 -0.548 0.000 1.078 45 Q CA -0.598 54.899 55.803 -0.510 0.000 0.806 45 Q CB 2.213 30.490 28.738 -0.769 0.000 1.332 45 Q HN 0.813 nan 8.270 nan 0.000 0.435 46 A N 0.854 123.532 122.820 -0.236 0.000 2.414 46 A HA 0.904 5.224 4.320 -0.000 0.000 0.306 46 A C -1.260 176.454 177.584 0.218 0.000 1.054 46 A CA -0.615 51.447 52.037 0.042 0.000 0.724 46 A CB 1.410 20.407 19.000 -0.004 0.000 1.267 46 A HN 0.726 nan 8.150 nan 0.000 0.418 47 A N 1.260 124.308 122.820 0.380 0.000 2.301 47 A HA 0.624 4.944 4.320 -0.000 0.000 0.312 47 A C -0.555 176.963 177.584 -0.110 0.000 1.182 47 A CA -0.399 51.662 52.037 0.041 0.000 0.826 47 A CB 0.425 19.321 19.000 -0.173 0.000 1.134 47 A HN 1.525 nan 8.150 nan 0.000 0.501 48 L N 2.636 123.702 121.223 -0.262 0.000 2.265 48 L HA 0.648 4.988 4.340 -0.000 0.000 0.288 48 L C -1.310 175.444 176.870 -0.193 0.000 1.058 48 L CA -0.153 54.610 54.840 -0.129 0.000 0.809 48 L CB 0.155 42.078 42.059 -0.228 0.000 1.179 48 L HN 0.668 nan 8.230 nan 0.000 0.429 49 W N 4.617 126.045 121.300 0.214 0.000 2.529 49 W HA 0.736 5.396 4.660 -0.000 0.000 0.321 49 W C -0.243 176.455 176.519 0.298 0.000 1.047 49 W CA -0.827 56.642 57.345 0.208 0.000 1.216 49 W CB 1.793 31.335 29.460 0.136 0.000 1.357 49 W HN 0.707 nan 8.180 nan 0.000 0.489 50 A N 3.172 126.268 122.820 0.459 0.000 2.260 50 A HA 0.452 4.772 4.320 -0.000 0.000 0.308 50 A C 0.373 177.995 177.584 0.063 0.000 1.254 50 A CA -0.565 51.570 52.037 0.164 0.000 0.874 50 A CB 0.596 19.708 19.000 0.187 0.000 1.153 50 A HN 0.847 nan 8.150 nan 0.000 0.527 51 K N 1.018 121.365 120.400 -0.089 0.000 2.358 51 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 51 K C -0.149 176.395 176.600 -0.093 0.000 1.030 51 K CA 0.304 56.563 56.287 -0.047 0.000 1.097 51 K CB 0.695 33.180 32.500 -0.024 0.000 0.862 51 K HN 0.557 nan 8.250 nan 0.000 0.534 52 S N 1.769 117.366 115.700 -0.171 0.000 2.536 52 S HA 0.444 4.914 4.470 -0.000 0.000 0.298 52 S C -2.661 171.882 174.600 -0.095 0.000 1.083 52 S CA -1.396 56.725 58.200 -0.133 0.000 0.995 52 S CB 1.906 65.001 63.200 -0.176 0.000 1.058 52 S HN -0.020 nan 8.310 nan 0.000 0.488 53 P HA 0.618 nan 4.420 nan 0.000 0.276 53 P C 0.280 177.571 177.300 -0.015 0.000 1.244 53 P CA 0.070 63.159 63.100 -0.019 0.000 0.801 53 P CB 0.946 32.642 31.700 -0.006 0.000 1.006 54 G N -0.493 108.312 108.800 0.008 0.000 2.347 54 G HA2 0.205 4.165 3.960 -0.000 0.000 0.224 54 G HA3 0.205 4.165 3.960 -0.000 0.000 0.224 54 G C -1.854 173.070 174.900 0.040 0.000 1.318 54 G CA -0.469 44.644 45.100 0.021 0.000 1.016 54 G HN 0.459 nan 8.290 nan 0.000 0.469 55 V N 0.786 120.733 119.914 0.055 0.000 2.540 55 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 55 V C -0.205 175.950 176.094 0.101 0.000 1.035 55 V CA -0.670 61.665 62.300 0.058 0.000 0.873 55 V CB 1.517 33.358 31.823 0.029 0.000 0.992 55 V HN 0.906 nan 8.190 nan 0.000 0.428 56 L N 4.970 126.253 121.223 0.100 0.000 2.361 56 L HA 0.734 5.074 4.340 -0.000 0.000 0.278 56 L C 0.204 177.098 176.870 0.041 0.000 1.113 56 L CA 0.545 55.458 54.840 0.121 0.000 0.849 56 L CB 0.411 42.519 42.059 0.082 0.000 1.155 56 L HN 0.867 nan 8.230 nan 0.000 0.452 57 A N 3.354 126.219 122.820 0.075 0.000 2.488 57 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 57 A C 0.320 178.011 177.584 0.178 0.000 1.044 57 A CA 0.095 52.186 52.037 0.090 0.000 0.693 57 A CB 1.416 20.459 19.000 0.073 0.000 1.272 57 A HN 1.568 nan 8.150 nan 0.000 0.402 58 G N 0.539 109.530 108.800 0.319 0.000 2.183 58 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.168 58 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.168 58 G C 0.691 175.734 174.900 0.237 0.000 1.008 58 G CA 0.516 45.864 45.100 0.414 0.000 0.677 58 G HN 0.748 nan 8.290 nan 0.000 0.498 59 Q N 0.118 119.860 119.800 -0.096 0.000 2.096 59 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 59 Q C -0.326 175.674 176.000 0.001 0.000 0.993 59 Q CA 2.251 57.854 55.803 -0.333 0.000 0.862 59 Q CB -0.546 27.576 28.738 -1.027 0.000 0.915 59 Q HN 0.520 nan 8.270 nan 0.000 0.416 60 P HA -0.152 nan 4.420 nan 0.000 0.218 60 P C 0.637 177.797 177.300 -0.234 0.000 1.149 60 P CA 1.271 64.197 63.100 -0.290 0.000 0.817 60 P CB -0.118 31.192 31.700 -0.650 0.000 0.785 61 F N -2.325 117.656 119.950 0.052 0.000 2.187 61 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 61 F C 2.296 178.256 175.800 0.266 0.000 1.091 61 F CA 0.727 58.824 58.000 0.161 0.000 1.308 61 F CB -1.165 37.972 39.000 0.227 0.000 1.030 61 F HN -0.184 nan 8.300 nan 0.000 0.487 62 F N 1.555 121.722 119.950 0.362 0.000 2.095 62 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 62 F C 2.101 178.118 175.800 0.362 0.000 1.104 62 F CA 1.774 59.989 58.000 0.358 0.000 1.232 62 F CB -0.373 38.919 39.000 0.486 0.000 0.987 62 F HN -0.124 nan 8.300 nan 0.000 0.475 63 D N 0.442 121.217 120.400 0.625 0.000 2.104 63 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 63 D C 2.362 178.790 176.300 0.213 0.000 0.994 63 D CA 1.554 55.812 54.000 0.430 0.000 0.830 63 D CB -0.797 40.212 40.800 0.349 0.000 0.959 63 D HN 0.379 nan 8.370 nan 0.000 0.452 64 A N 0.478 123.376 122.820 0.129 0.000 1.940 64 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 64 A C 2.377 179.966 177.584 0.009 0.000 1.176 64 A CA 0.999 53.059 52.037 0.039 0.000 0.631 64 A CB -0.744 18.251 19.000 -0.008 0.000 0.814 64 A HN 0.205 nan 8.150 nan 0.000 0.446 65 I N -1.851 118.712 120.570 -0.010 0.000 2.127 65 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 65 I C 2.285 178.246 176.117 -0.259 0.000 1.075 65 I CA 1.652 62.848 61.300 -0.174 0.000 1.334 65 I CB -0.385 37.422 38.000 -0.322 0.000 1.040 65 I HN 0.354 nan 8.210 nan 0.000 0.405 66 F N 0.284 120.175 119.950 -0.100 0.000 2.234 66 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 66 F C 2.650 178.409 175.800 -0.068 0.000 1.087 66 F CA 1.266 59.197 58.000 -0.115 0.000 1.340 66 F CB -0.637 38.267 39.000 -0.160 0.000 1.031 66 F HN -0.008 nan 8.300 nan 0.000 0.500 67 T N -0.752 113.873 114.554 0.119 0.000 2.746 67 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 67 T C 1.915 176.625 174.700 0.017 0.000 1.039 67 T CA 1.118 63.253 62.100 0.059 0.000 1.142 67 T CB -0.217 68.677 68.868 0.044 0.000 0.866 67 T HN 0.144 nan 8.240 nan 0.000 0.444 68 Q N 0.523 120.317 119.800 -0.011 0.000 2.291 68 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 68 Q C 1.762 177.744 176.000 -0.031 0.000 0.976 68 Q CA 0.846 56.630 55.803 -0.032 0.000 0.875 68 Q CB -0.299 28.405 28.738 -0.056 0.000 0.927 68 Q HN 0.507 nan 8.270 nan 0.000 0.450 69 L N 0.565 121.776 121.223 -0.020 0.000 2.700 69 L HA 0.147 4.487 4.340 -0.000 0.000 0.234 69 L C -0.244 176.622 176.870 -0.007 0.000 1.156 69 L CA -0.275 54.551 54.840 -0.023 0.000 0.946 69 L CB 0.006 42.048 42.059 -0.028 0.000 1.216 69 L HN 0.113 nan 8.230 nan 0.000 0.493 70 N N -0.363 118.341 118.700 0.008 0.000 2.740 70 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 70 N C -0.473 175.040 175.510 0.004 0.000 1.062 70 N CA 0.633 53.685 53.050 0.004 0.000 0.704 70 N CB -1.805 36.677 38.487 -0.007 0.000 0.968 70 N HN 0.300 nan 8.380 nan 0.000 0.547 71 C N 0.222 119.544 119.300 0.038 0.000 2.562 71 C HA 0.575 5.035 4.460 -0.000 0.000 0.332 71 C C 0.476 175.459 174.990 -0.011 0.000 1.201 71 C CA -0.704 58.311 59.018 -0.004 0.000 1.803 71 C CB 2.079 29.818 27.740 -0.001 0.000 2.328 71 C HN 0.275 nan 8.230 nan 0.000 0.500 72 Q N 0.593 120.343 119.800 -0.083 0.000 2.345 72 Q HA 0.764 5.104 4.340 -0.000 0.000 0.268 72 Q C -1.137 174.771 176.000 -0.153 0.000 1.054 72 Q CA -0.429 55.332 55.803 -0.070 0.000 0.835 72 Q CB 1.732 30.437 28.738 -0.055 0.000 1.339 72 Q HN 0.524 nan 8.270 nan 0.000 0.447 73 V N 1.150 120.988 119.914 -0.126 0.000 2.487 73 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 73 V C -0.712 175.190 176.094 -0.320 0.000 1.028 73 V CA -0.754 61.373 62.300 -0.288 0.000 0.860 73 V CB 2.009 33.690 31.823 -0.238 0.000 0.991 73 V HN 0.751 nan 8.190 nan 0.000 0.427 74 S N 3.696 119.118 115.700 -0.462 0.000 2.456 74 S HA 0.531 5.001 4.470 -0.000 0.000 0.316 74 S C -1.025 173.107 174.600 -0.780 0.000 1.089 74 S CA -0.535 57.432 58.200 -0.389 0.000 1.101 74 S CB 0.645 63.736 63.200 -0.183 0.000 0.995 74 S HN 0.635 nan 8.310 nan 0.000 0.468 75 W N 2.580 123.661 121.300 -0.365 0.000 2.417 75 W HA 0.450 5.110 4.660 -0.000 0.000 0.317 75 W C 0.131 176.479 176.519 -0.285 0.000 1.121 75 W CA -0.817 56.275 57.345 -0.421 0.000 1.208 75 W CB 0.373 29.706 29.460 -0.211 0.000 1.253 75 W HN 0.655 nan 8.180 nan 0.000 0.533 76 F N 1.637 121.683 119.950 0.161 0.000 2.721 76 F HA 0.352 4.879 4.527 -0.000 0.000 0.301 76 F C 0.312 176.168 175.800 0.093 0.000 1.096 76 F CA -0.381 57.664 58.000 0.077 0.000 1.308 76 F CB -0.465 38.532 39.000 -0.004 0.000 1.086 76 F HN -0.065 nan 8.300 nan 0.000 0.587 77 L N 1.857 123.237 121.223 0.262 0.000 2.408 77 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 77 L C -2.417 174.499 176.870 0.077 0.000 0.986 77 L CA -2.150 52.785 54.840 0.159 0.000 0.820 77 L CB 2.462 44.609 42.059 0.147 0.000 1.303 77 L HN -0.303 nan 8.230 nan 0.000 0.411 78 P HA 0.038 nan 4.420 nan 0.000 0.272 78 P C -0.655 176.577 177.300 -0.113 0.000 1.230 78 P CA -0.388 62.682 63.100 -0.051 0.000 0.788 78 P CB 0.719 32.405 31.700 -0.022 0.000 0.949 79 E N 0.682 120.770 120.200 -0.186 0.000 2.502 79 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 79 E C 1.300 177.843 176.600 -0.096 0.000 0.974 79 E CA 1.609 57.903 56.400 -0.177 0.000 0.936 79 E CB -0.774 28.831 29.700 -0.157 0.000 0.926 79 E HN 0.772 nan 8.360 nan 0.000 0.459 80 G N 2.936 111.691 108.800 -0.076 0.000 2.176 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 80 G C 0.194 175.082 174.900 -0.020 0.000 0.979 80 G CA 0.237 45.306 45.100 -0.051 0.000 0.641 80 G HN 0.578 nan 8.290 nan 0.000 0.530 81 S N 1.125 116.821 115.700 -0.007 0.000 2.585 81 S HA 0.474 4.944 4.470 -0.000 0.000 0.273 81 S C 0.588 175.210 174.600 0.037 0.000 1.339 81 S CA -0.394 57.817 58.200 0.018 0.000 1.028 81 S CB 1.114 64.334 63.200 0.033 0.000 0.906 81 S HN 0.330 nan 8.310 nan 0.000 0.528 82 K N 2.077 122.498 120.400 0.036 0.000 2.368 82 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 82 K C -0.556 176.079 176.600 0.057 0.000 1.035 82 K CA 0.031 56.342 56.287 0.041 0.000 0.973 82 K CB 0.355 32.874 32.500 0.031 0.000 0.957 82 K HN 0.484 nan 8.250 nan 0.000 0.474 83 L N 2.823 124.083 121.223 0.062 0.000 2.275 83 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 83 L C -0.194 176.707 176.870 0.051 0.000 1.046 83 L CA -0.940 53.944 54.840 0.073 0.000 0.805 83 L CB 1.321 43.428 42.059 0.079 0.000 1.193 83 L HN 0.157 nan 8.230 nan 0.000 0.426 84 V N 4.393 124.344 119.914 0.062 0.000 2.305 84 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 84 V C -1.966 174.166 176.094 0.063 0.000 1.020 84 V CA -1.479 60.851 62.300 0.050 0.000 0.811 84 V CB 0.925 32.777 31.823 0.048 0.000 1.031 84 V HN 0.608 nan 8.190 nan 0.000 0.439 85 P HA 0.232 nan 4.420 nan 0.000 0.274 85 P C -0.459 176.876 177.300 0.059 0.000 1.231 85 P CA -0.085 63.051 63.100 0.061 0.000 0.790 85 P CB 1.413 33.124 31.700 0.019 0.000 0.951 86 V N 2.026 121.986 119.914 0.077 0.000 2.385 86 V HA 0.479 4.599 4.120 -0.000 0.000 0.269 86 V C 0.633 176.897 176.094 0.283 0.000 1.043 86 V CA -0.384 62.002 62.300 0.144 0.000 0.906 86 V CB 0.380 32.230 31.823 0.044 0.000 0.995 86 V HN 0.761 nan 8.190 nan 0.000 0.467 87 A N 5.342 128.362 122.820 0.333 0.000 2.318 87 A HA 0.667 4.987 4.320 -0.000 0.000 0.324 87 A C 0.089 177.834 177.584 0.267 0.000 1.170 87 A CA -0.834 51.376 52.037 0.287 0.000 0.810 87 A CB 0.731 19.843 19.000 0.188 0.000 1.198 87 A HN 0.808 nan 8.150 nan 0.000 0.484 88 R N 3.222 123.750 120.500 0.047 0.000 2.272 88 R HA 0.339 4.679 4.340 -0.000 0.000 0.334 88 R C -0.221 176.101 176.300 0.036 0.000 1.117 88 R CA -0.146 55.759 56.100 -0.324 0.000 0.966 88 R CB 0.277 30.294 30.300 -0.470 0.000 1.049 88 R HN 0.522 nan 8.270 nan 0.000 0.477 89 V N 3.431 123.338 119.914 -0.012 0.000 2.685 89 V HA 0.224 4.344 4.120 -0.000 0.000 0.244 89 V C 0.601 176.586 176.094 -0.181 0.000 1.054 89 V CA 1.513 63.857 62.300 0.073 0.000 1.076 89 V CB 0.381 32.298 31.823 0.157 0.000 0.725 89 V HN 0.864 nan 8.190 nan 0.000 0.467 90 A N -0.695 121.802 122.820 -0.538 0.000 2.602 90 A HA 0.713 5.033 4.320 -0.000 0.000 0.290 90 A C -1.150 175.912 177.584 -0.870 0.000 1.114 90 A CA -0.491 50.860 52.037 -1.143 0.000 0.683 90 A CB 1.736 19.858 19.000 -1.462 0.000 1.281 90 A HN 0.148 nan 8.150 nan 0.000 0.416 91 E N 0.399 120.067 120.200 -0.887 0.000 2.222 91 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 91 E C -1.671 174.695 176.600 -0.390 0.000 0.884 91 E CA -0.564 55.630 56.400 -0.343 0.000 0.764 91 E CB 1.951 31.657 29.700 0.011 0.000 1.169 91 E HN 0.494 nan 8.360 nan 0.000 0.413 92 V N 4.182 123.907 119.914 -0.316 0.000 2.555 92 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 92 V C -0.212 175.691 176.094 -0.319 0.000 1.038 92 V CA -0.786 61.265 62.300 -0.415 0.000 0.887 92 V CB 1.612 33.030 31.823 -0.675 0.000 0.991 92 V HN 0.666 nan 8.190 nan 0.000 0.434 93 R N 2.028 122.360 120.500 -0.280 0.000 2.686 93 R HA 0.861 5.201 4.340 -0.000 0.000 0.286 93 R C -0.054 176.142 176.300 -0.172 0.000 0.969 93 R CA -0.474 55.505 56.100 -0.202 0.000 0.898 93 R CB 2.397 32.614 30.300 -0.138 0.000 1.183 93 R HN 1.083 nan 8.270 nan 0.000 0.456 94 G N 2.060 110.777 108.800 -0.138 0.000 2.313 94 G HA2 0.192 4.151 3.960 -0.000 0.000 0.296 94 G HA3 0.192 4.151 3.960 -0.000 0.000 0.296 94 G C -3.174 171.686 174.900 -0.067 0.000 1.356 94 G CA -1.029 44.016 45.100 -0.093 0.000 0.833 94 G HN 0.247 nan 8.290 nan 0.000 0.552 95 P HA 0.325 nan 4.420 nan 0.000 0.266 95 P C 1.052 178.366 177.300 0.023 0.000 1.195 95 P CA 0.751 63.872 63.100 0.034 0.000 0.768 95 P CB 1.122 32.883 31.700 0.103 0.000 0.838 96 A N 4.292 127.164 122.820 0.086 0.000 1.903 96 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 96 A C 1.971 179.610 177.584 0.092 0.000 1.191 96 A CA 2.116 54.193 52.037 0.065 0.000 0.638 96 A CB -1.752 17.289 19.000 0.069 0.000 0.823 96 A HN 0.788 nan 8.150 nan 0.000 0.451 97 H N -1.133 117.944 119.070 0.012 0.000 2.423 97 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 97 H C 2.146 177.495 175.328 0.034 0.000 1.075 97 H CA 1.607 57.667 56.048 0.021 0.000 1.342 97 H CB -1.312 28.457 29.762 0.012 0.000 1.395 97 H HN 0.432 nan 8.280 nan 0.000 0.530 98 C N 1.253 120.216 119.300 -0.561 0.000 2.446 98 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 98 C C 3.299 178.272 174.990 -0.027 0.000 1.275 98 C CA 0.458 59.271 59.018 -0.342 0.000 1.727 98 C CB -1.064 26.476 27.740 -0.334 0.000 2.010 98 C HN 0.454 nan 8.230 nan 0.000 0.486 99 L N 0.452 121.680 121.223 0.008 0.000 2.012 99 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 99 L C 2.483 179.462 176.870 0.181 0.000 1.073 99 L CA 1.582 56.491 54.840 0.115 0.000 0.748 99 L CB -0.615 41.425 42.059 -0.033 0.000 0.891 99 L HN 0.407 nan 8.230 nan 0.000 0.431 100 L N -1.021 120.256 121.223 0.091 0.000 2.240 100 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 100 L C 2.447 179.358 176.870 0.069 0.000 1.106 100 L CA 0.203 55.097 54.840 0.091 0.000 0.793 100 L CB -0.327 41.781 42.059 0.082 0.000 0.927 100 L HN 0.263 nan 8.230 nan 0.000 0.446 101 L N 0.435 121.681 121.223 0.039 0.000 2.093 101 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 101 L C 2.203 179.045 176.870 -0.048 0.000 1.085 101 L CA 1.967 56.807 54.840 0.001 0.000 0.755 101 L CB -0.869 41.174 42.059 -0.026 0.000 0.904 101 L HN 0.086 nan 8.230 nan 0.000 0.435 102 G N -1.523 107.231 108.800 -0.076 0.000 2.551 102 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 102 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 102 G C 1.363 176.085 174.900 -0.297 0.000 1.137 102 G CA 0.477 45.355 45.100 -0.371 0.000 0.798 102 G HN 0.513 nan 8.290 nan 0.000 0.536 103 E N 0.523 120.736 120.200 0.022 0.000 2.048 103 E HA -0.304 4.046 4.350 -0.000 0.000 0.202 103 E C 2.460 179.087 176.600 0.045 0.000 1.021 103 E CA 1.550 58.026 56.400 0.126 0.000 0.825 103 E CB -0.090 29.700 29.700 0.150 0.000 0.756 103 E HN 0.270 nan 8.360 nan 0.000 0.454 104 R N 0.159 120.669 120.500 0.018 0.000 2.073 104 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 104 R C 2.351 178.632 176.300 -0.031 0.000 1.134 104 R CA 1.610 57.718 56.100 0.013 0.000 0.952 104 R CB -0.774 29.530 30.300 0.008 0.000 0.850 104 R HN 0.170 nan 8.270 nan 0.000 0.433 105 V N 0.864 120.732 119.914 -0.077 0.000 2.332 105 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 105 V C 2.347 178.372 176.094 -0.115 0.000 1.055 105 V CA 2.040 64.276 62.300 -0.107 0.000 1.038 105 V CB -0.966 30.822 31.823 -0.059 0.000 0.651 105 V HN 0.558 nan 8.190 nan 0.000 0.450 106 A N -0.395 122.316 122.820 -0.182 0.000 1.902 106 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 106 A C 2.212 179.863 177.584 0.113 0.000 1.181 106 A CA 1.771 53.695 52.037 -0.188 0.000 0.623 106 A CB -0.509 18.067 19.000 -0.707 0.000 0.818 106 A HN 0.504 nan 8.150 nan 0.000 0.443 107 L N -0.337 120.969 121.223 0.138 0.000 2.056 107 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 107 L C 2.301 179.270 176.870 0.165 0.000 1.078 107 L CA 1.185 56.160 54.840 0.225 0.000 0.749 107 L CB -0.696 41.502 42.059 0.232 0.000 0.901 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 N N -0.447 118.287 118.700 0.056 0.000 2.104 108 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 108 N C 1.832 177.334 175.510 -0.013 0.000 1.024 108 N CA 1.898 54.938 53.050 -0.017 0.000 0.853 108 N CB -0.581 37.822 38.487 -0.140 0.000 1.008 108 N HN 0.288 nan 8.380 nan 0.000 0.424 109 T N 1.376 115.921 114.554 -0.015 0.000 2.732 109 T HA -0.044 4.306 4.350 -0.000 0.000 0.261 109 T C 2.008 176.806 174.700 0.163 0.000 1.040 109 T CA 0.459 62.591 62.100 0.054 0.000 1.145 109 T CB -0.391 68.468 68.868 -0.016 0.000 0.866 109 T HN 0.053 nan 8.240 nan 0.000 0.427 110 L N 1.268 122.610 121.223 0.200 0.000 2.083 110 L HA 0.058 4.397 4.340 -0.000 0.000 0.209 110 L C 2.615 179.623 176.870 0.230 0.000 1.083 110 L CA 1.647 56.574 54.840 0.145 0.000 0.752 110 L CB -0.839 41.192 42.059 -0.047 0.000 0.899 110 L HN 0.242 nan 8.230 nan 0.000 0.433 111 A N -0.613 122.400 122.820 0.321 0.000 1.902 111 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 111 A C 2.435 180.181 177.584 0.270 0.000 1.181 111 A CA 1.888 54.184 52.037 0.432 0.000 0.623 111 A CB -0.471 18.727 19.000 0.330 0.000 0.818 111 A HN 0.466 nan 8.150 nan 0.000 0.443 112 R N -1.645 118.978 120.500 0.204 0.000 2.075 112 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 112 R C 2.356 178.769 176.300 0.189 0.000 1.114 112 R CA 1.190 57.402 56.100 0.187 0.000 0.972 112 R CB -0.781 29.653 30.300 0.224 0.000 0.869 112 R HN 0.628 nan 8.270 nan 0.000 0.437 113 C N 0.287 119.696 119.300 0.182 0.000 2.432 113 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 113 C C 2.661 177.743 174.990 0.154 0.000 1.249 113 C CA 1.382 60.483 59.018 0.139 0.000 1.725 113 C CB -0.723 27.111 27.740 0.157 0.000 2.028 113 C HN 0.462 nan 8.230 nan 0.000 0.477 114 S N 0.244 116.068 115.700 0.206 0.000 2.383 114 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 114 S C 1.986 176.677 174.600 0.152 0.000 1.026 114 S CA 1.306 59.634 58.200 0.213 0.000 0.981 114 S CB -0.705 62.728 63.200 0.389 0.000 0.818 114 S HN 0.828 nan 8.310 nan 0.000 0.472 115 G N 1.739 110.628 108.800 0.148 0.000 2.440 115 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 115 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 115 G C 1.331 176.274 174.900 0.071 0.000 1.154 115 G CA 0.721 45.877 45.100 0.094 0.000 0.767 115 G HN 0.487 nan 8.290 nan 0.000 0.552 116 I N 1.207 121.823 120.570 0.078 0.000 2.286 116 I HA -0.094 4.075 4.170 -0.000 0.000 0.245 116 I C 3.281 179.421 176.117 0.038 0.000 1.104 116 I CA 0.861 62.194 61.300 0.055 0.000 1.397 116 I CB -0.194 37.840 38.000 0.058 0.000 1.072 116 I HN 0.233 nan 8.210 nan 0.000 0.417 117 A N 0.194 123.039 122.820 0.040 0.000 1.940 117 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 117 A C 2.476 180.073 177.584 0.021 0.000 1.176 117 A CA 2.283 54.329 52.037 0.015 0.000 0.631 117 A CB -0.726 18.280 19.000 0.010 0.000 0.814 117 A HN 0.402 nan 8.150 nan 0.000 0.446 118 S N -0.083 115.639 115.700 0.037 0.000 2.356 118 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 118 S C 2.330 176.944 174.600 0.023 0.000 1.032 118 S CA 1.206 59.425 58.200 0.031 0.000 1.005 118 S CB -0.514 62.707 63.200 0.035 0.000 0.867 118 S HN 0.815 nan 8.310 nan 0.000 0.449 119 A N 1.697 124.532 122.820 0.025 0.000 1.902 119 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 119 A C 2.373 179.967 177.584 0.017 0.000 1.181 119 A CA 1.728 53.776 52.037 0.020 0.000 0.623 119 A CB -1.151 17.861 19.000 0.021 0.000 0.818 119 A HN 0.511 nan 8.150 nan 0.000 0.443 120 A N -0.065 122.765 122.820 0.016 0.000 1.877 120 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 120 A C 2.527 180.120 177.584 0.015 0.000 1.186 120 A CA 2.261 54.306 52.037 0.013 0.000 0.620 120 A CB -1.098 17.904 19.000 0.004 0.000 0.822 120 A HN 1.104 nan 8.150 nan 0.000 0.443 121 A N -0.261 122.565 122.820 0.010 0.000 1.933 121 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 121 A C 2.492 180.088 177.584 0.020 0.000 1.175 121 A CA 2.124 54.167 52.037 0.011 0.000 0.628 121 A CB -0.971 18.034 19.000 0.008 0.000 0.814 121 A HN 1.069 nan 8.150 nan 0.000 0.444 122 A N -0.158 122.674 122.820 0.020 0.000 1.902 122 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 122 A C 2.507 180.109 177.584 0.029 0.000 1.181 122 A CA 2.046 54.096 52.037 0.023 0.000 0.623 122 A CB -0.995 18.016 19.000 0.019 0.000 0.818 122 A HN 1.021 nan 8.150 nan 0.000 0.443 123 A N -0.532 122.305 122.820 0.029 0.000 1.877 123 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 123 A C 2.227 179.850 177.584 0.063 0.000 1.186 123 A CA 1.776 53.835 52.037 0.037 0.000 0.620 123 A CB -1.019 17.998 19.000 0.028 0.000 0.822 123 A HN 0.394 nan 8.150 nan 0.000 0.443 124 V N 0.289 120.241 119.914 0.064 0.000 2.332 124 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 124 V C 2.654 178.796 176.094 0.081 0.000 1.055 124 V CA 2.539 64.889 62.300 0.082 0.000 1.038 124 V CB -0.745 31.106 31.823 0.046 0.000 0.651 124 V HN 0.758 nan 8.190 nan 0.000 0.450 125 E N 0.892 121.125 120.200 0.055 0.000 2.077 125 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 125 E C 2.105 178.740 176.600 0.058 0.000 0.989 125 E CA 1.768 58.198 56.400 0.049 0.000 0.800 125 E CB -0.536 29.184 29.700 0.034 0.000 0.746 125 E HN 0.498 nan 8.360 nan 0.000 0.452 126 A N 0.858 123.712 122.820 0.056 0.000 1.902 126 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 126 A C 2.468 180.098 177.584 0.077 0.000 1.181 126 A CA 2.199 54.268 52.037 0.053 0.000 0.623 126 A CB -1.085 17.939 19.000 0.040 0.000 0.818 126 A HN 0.404 nan 8.150 nan 0.000 0.443 127 A N -0.386 122.504 122.820 0.115 0.000 1.877 127 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 127 A C 2.275 180.002 177.584 0.237 0.000 1.186 127 A CA 1.747 53.910 52.037 0.209 0.000 0.620 127 A CB -0.519 18.705 19.000 0.373 0.000 0.822 127 A HN 0.545 nan 8.150 nan 0.000 0.443 128 R N -0.600 120.002 120.500 0.171 0.000 2.081 128 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 128 R C 2.229 178.585 176.300 0.094 0.000 1.131 128 R CA 1.499 57.672 56.100 0.123 0.000 0.960 128 R CB -0.681 29.665 30.300 0.078 0.000 0.856 128 R HN 0.470 nan 8.270 nan 0.000 0.436 129 G N -0.281 108.565 108.800 0.077 0.000 2.448 129 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 129 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 129 G C 1.267 176.202 174.900 0.057 0.000 1.127 129 G CA 0.677 45.810 45.100 0.055 0.000 0.766 129 G HN 0.464 nan 8.290 nan 0.000 0.552 130 A N -0.288 122.579 122.820 0.078 0.000 2.238 130 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 130 A C 1.995 179.638 177.584 0.099 0.000 1.177 130 A CA 1.208 53.288 52.037 0.071 0.000 0.804 130 A CB -0.456 18.578 19.000 0.057 0.000 0.823 130 A HN 1.546 nan 8.150 nan 0.000 0.482 131 G N -2.395 106.473 108.800 0.113 0.000 2.147 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 131 G C -0.156 174.845 174.900 0.168 0.000 1.005 131 G CA 0.321 45.483 45.100 0.105 0.000 0.713 131 G HN 0.707 nan 8.290 nan 0.000 0.515 132 W N 1.421 122.722 121.300 0.002 0.000 2.365 132 W HA 0.584 5.244 4.660 -0.000 0.000 0.316 132 W C 1.416 177.945 176.519 0.018 0.000 1.164 132 W CA 0.169 57.518 57.345 0.006 0.000 1.204 132 W CB 1.206 30.680 29.460 0.023 0.000 1.213 132 W HN 0.364 nan 8.180 nan 0.000 0.539 133 T N 1.672 115.952 114.554 -0.456 0.000 3.092 133 T HA 0.345 4.695 4.350 -0.000 0.000 0.258 133 T C 0.738 175.004 174.700 -0.723 0.000 1.031 133 T CA 0.074 61.920 62.100 -0.424 0.000 0.925 133 T CB -0.209 68.508 68.868 -0.251 0.000 1.036 133 T HN 0.444 nan 8.240 nan 0.000 0.544 134 G N 0.371 108.146 108.800 -1.709 0.000 2.588 134 G HA2 0.455 4.415 3.960 -0.000 0.000 0.278 134 G HA3 0.455 4.415 3.960 -0.000 0.000 0.278 134 G C -0.987 173.367 174.900 -0.910 0.000 1.307 134 G CA -0.839 43.210 45.100 -1.752 0.000 1.016 134 G HN 0.673 nan 8.290 nan 0.000 0.503 135 H N -1.453 117.317 119.070 -0.500 0.000 2.476 135 H HA 0.363 4.919 4.556 -0.000 0.000 0.328 135 H C -0.492 174.949 175.328 0.188 0.000 1.073 135 H CA -1.039 54.953 56.048 -0.093 0.000 1.229 135 H CB 2.012 31.725 29.762 -0.082 0.000 1.432 135 H HN 0.160 nan 8.280 nan 0.000 0.477 136 V N 2.792 122.905 119.914 0.332 0.000 2.555 136 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 136 V C 0.370 176.519 176.094 0.092 0.000 1.044 136 V CA -0.081 62.354 62.300 0.225 0.000 1.026 136 V CB 0.745 32.670 31.823 0.171 0.000 0.981 136 V HN 0.893 nan 8.190 nan 0.000 0.480 137 A N 3.840 126.675 122.820 0.026 0.000 2.469 137 A HA 0.923 5.243 4.320 -0.000 0.000 0.299 137 A C 0.168 177.758 177.584 0.011 0.000 1.098 137 A CA -0.061 51.960 52.037 -0.027 0.000 0.737 137 A CB 1.731 20.573 19.000 -0.264 0.000 1.312 137 A HN 0.963 nan 8.150 nan 0.000 0.414 138 G N -0.633 108.203 108.800 0.060 0.000 2.583 138 G HA2 0.669 4.629 3.960 -0.000 0.000 0.280 138 G HA3 0.669 4.629 3.960 -0.000 0.000 0.280 138 G C 0.106 175.070 174.900 0.106 0.000 1.376 138 G CA 0.297 45.436 45.100 0.064 0.000 1.043 138 G HN 1.558 nan 8.290 nan 0.000 0.538 139 T N -3.906 110.690 114.554 0.070 0.000 2.696 139 T HA 0.436 4.786 4.350 -0.000 0.000 0.291 139 T C 0.541 175.249 174.700 0.013 0.000 1.095 139 T CA -0.817 61.322 62.100 0.065 0.000 1.026 139 T CB 1.795 70.689 68.868 0.045 0.000 1.390 139 T HN 0.284 nan 8.240 nan 0.000 0.513 140 R N -0.035 120.464 120.500 -0.002 0.000 2.335 140 R HA 0.201 4.541 4.340 -0.000 0.000 0.223 140 R C 0.271 176.556 176.300 -0.025 0.000 0.940 140 R CA 0.025 56.101 56.100 -0.039 0.000 1.086 140 R CB -0.092 30.188 30.300 -0.033 0.000 1.073 140 R HN 0.423 nan 8.270 nan 0.000 0.504 141 K N 1.628 122.024 120.400 -0.008 0.000 2.737 141 K HA 0.023 4.343 4.320 -0.000 0.000 0.251 141 K C -0.159 176.442 176.600 0.001 0.000 1.280 141 K CA 0.060 56.346 56.287 -0.001 0.000 1.219 141 K CB 0.253 32.755 32.500 0.004 0.000 1.587 141 K HN 0.106 nan 8.250 nan 0.000 0.279 142 T N -2.800 111.751 114.554 -0.005 0.000 2.950 142 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 142 T C 0.344 175.066 174.700 0.036 0.000 1.035 142 T CA -0.932 61.176 62.100 0.012 0.000 1.028 142 T CB 1.537 70.390 68.868 -0.024 0.000 1.109 142 T HN -0.012 nan 8.240 nan 0.000 0.514 143 T N 3.912 118.515 114.554 0.082 0.000 2.799 143 T HA 0.292 4.641 4.350 -0.000 0.000 0.296 143 T C -2.347 172.412 174.700 0.098 0.000 0.947 143 T CA -0.469 61.678 62.100 0.079 0.000 1.141 143 T CB -0.043 68.874 68.868 0.082 0.000 0.891 143 T HN 0.457 nan 8.240 nan 0.000 0.533 144 P HA 0.128 nan 4.420 nan 0.000 0.260 144 P C 1.121 178.488 177.300 0.112 0.000 1.172 144 P CA 1.010 64.150 63.100 0.065 0.000 0.760 144 P CB 0.147 31.871 31.700 0.040 0.000 0.773 145 G N 2.270 111.150 108.800 0.134 0.000 2.234 145 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 145 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 145 G C 0.464 175.561 174.900 0.329 0.000 0.987 145 G CA -0.053 45.165 45.100 0.197 0.000 0.625 145 G HN 0.517 nan 8.290 nan 0.000 0.532 146 F N 0.990 120.985 119.950 0.076 0.000 2.683 146 F HA 0.461 4.987 4.527 -0.000 0.000 0.306 146 F C 1.924 177.744 175.800 0.033 0.000 1.102 146 F CA 0.178 58.219 58.000 0.068 0.000 1.244 146 F CB 0.066 39.055 39.000 -0.018 0.000 1.029 146 F HN 0.161 nan 8.300 nan 0.000 0.545 147 R N -0.100 120.429 120.500 0.049 0.000 2.091 147 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 147 R C 2.020 178.288 176.300 -0.053 0.000 1.136 147 R CA 1.864 57.922 56.100 -0.070 0.000 0.959 147 R CB -0.460 29.727 30.300 -0.188 0.000 0.856 147 R HN 0.381 nan 8.270 nan 0.000 0.437 148 L N 0.459 121.717 121.223 0.057 0.000 2.042 148 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 148 L C 2.114 179.016 176.870 0.053 0.000 1.076 148 L CA 1.578 56.533 54.840 0.192 0.000 0.749 148 L CB -0.326 41.877 42.059 0.240 0.000 0.893 148 L HN 0.050 nan 8.230 nan 0.000 0.432 149 V N -0.468 119.191 119.914 -0.425 0.000 2.358 149 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 149 V C 2.441 178.333 176.094 -0.337 0.000 1.047 149 V CA 1.980 63.804 62.300 -0.794 0.000 1.035 149 V CB -0.680 30.119 31.823 -1.708 0.000 0.658 149 V HN 0.497 nan 8.190 nan 0.000 0.452 150 E N -0.079 119.930 120.200 -0.318 0.000 2.072 150 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 150 E C 2.316 178.924 176.600 0.015 0.000 0.985 150 E CA 0.900 57.247 56.400 -0.089 0.000 0.801 150 E CB -0.154 29.531 29.700 -0.026 0.000 0.750 150 E HN 0.435 nan 8.360 nan 0.000 0.452 151 K N 0.574 121.008 120.400 0.055 0.000 2.057 151 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 151 K C 2.071 178.777 176.600 0.177 0.000 1.050 151 K CA 0.968 57.336 56.287 0.134 0.000 0.935 151 K CB -0.594 32.052 32.500 0.244 0.000 0.715 151 K HN 0.237 nan 8.250 nan 0.000 0.439 152 Y N 1.618 121.988 120.300 0.116 0.000 2.165 152 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 152 Y C 2.233 178.187 175.900 0.091 0.000 1.155 152 Y CA 1.882 60.063 58.100 0.136 0.000 1.164 152 Y CB -0.683 37.939 38.460 0.271 0.000 0.978 152 Y HN 0.099 nan 8.280 nan 0.000 0.513 153 G N 0.523 109.375 108.800 0.086 0.000 2.446 153 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 153 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 153 G C 1.706 176.570 174.900 -0.061 0.000 1.168 153 G CA 1.271 46.368 45.100 -0.007 0.000 0.771 153 G HN 0.465 nan 8.290 nan 0.000 0.551 154 L N -0.132 121.080 121.223 -0.019 0.000 2.013 154 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 154 L C 2.970 179.805 176.870 -0.059 0.000 1.073 154 L CA 0.832 55.662 54.840 -0.017 0.000 0.753 154 L CB -0.440 41.631 42.059 0.020 0.000 0.890 154 L HN 0.205 nan 8.230 nan 0.000 0.432 155 L N -1.155 120.012 121.223 -0.095 0.000 2.017 155 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 155 L C 2.526 179.278 176.870 -0.196 0.000 1.073 155 L CA 0.901 55.661 54.840 -0.133 0.000 0.745 155 L CB -0.542 41.436 42.059 -0.134 0.000 0.894 155 L HN 0.057 nan 8.230 nan 0.000 0.432 156 V N 0.229 119.954 119.914 -0.315 0.000 2.392 156 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 156 V C 2.463 178.475 176.094 -0.136 0.000 1.059 156 V CA 1.989 64.126 62.300 -0.270 0.000 1.051 156 V CB -1.218 30.402 31.823 -0.338 0.000 0.658 156 V HN 0.599 nan 8.190 nan 0.000 0.455 157 G N -1.080 107.661 108.800 -0.099 0.000 2.679 157 G HA2 0.255 4.215 3.960 -0.000 0.000 0.212 157 G HA3 0.255 4.215 3.960 -0.000 0.000 0.212 157 G C 1.255 176.128 174.900 -0.044 0.000 1.137 157 G CA 0.806 45.876 45.100 -0.050 0.000 0.787 157 G HN 1.042 nan 8.290 nan 0.000 0.534 158 G N -1.668 107.093 108.800 -0.065 0.000 2.159 158 G HA2 0.145 4.105 3.960 -0.000 0.000 0.227 158 G HA3 0.145 4.105 3.960 -0.000 0.000 0.227 158 G C 0.442 175.305 174.900 -0.061 0.000 0.986 158 G CA 0.304 45.365 45.100 -0.065 0.000 0.651 158 G HN 1.295 nan 8.290 nan 0.000 0.523 159 A N -0.054 122.741 122.820 -0.041 0.000 2.286 159 A HA 0.941 5.261 4.320 -0.000 0.000 0.286 159 A C 0.812 178.381 177.584 -0.025 0.000 1.097 159 A CA 0.689 52.714 52.037 -0.020 0.000 0.821 159 A CB 0.845 19.849 19.000 0.008 0.000 1.076 159 A HN 2.034 nan 8.150 nan 0.000 0.490 160 A N 0.653 123.471 122.820 -0.003 0.000 2.401 160 A HA 0.471 4.791 4.320 -0.000 0.000 0.259 160 A C 1.395 179.036 177.584 0.097 0.000 1.103 160 A CA 0.215 52.276 52.037 0.040 0.000 0.789 160 A CB -0.108 18.941 19.000 0.082 0.000 1.035 160 A HN 1.639 nan 8.150 nan 0.000 0.491 161 S N 1.975 117.748 115.700 0.122 0.000 2.368 161 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 161 S C 1.066 175.809 174.600 0.240 0.000 1.030 161 S CA 1.365 59.665 58.200 0.167 0.000 0.999 161 S CB -0.660 62.662 63.200 0.204 0.000 0.844 161 S HN 1.369 nan 8.310 nan 0.000 0.459 162 H N 1.481 120.613 119.070 0.102 0.000 1.452 162 H HA -0.196 4.360 4.556 -0.000 0.000 0.090 162 H C -0.403 174.990 175.328 0.109 0.000 0.811 162 H CA 1.086 57.191 56.048 0.094 0.000 1.901 162 H CB -1.029 28.780 29.762 0.079 0.000 2.257 162 H HN 0.481 nan 8.280 nan 0.000 0.961 163 R N 0.953 121.352 120.500 -0.168 0.000 2.446 163 R HA 0.030 4.370 4.340 -0.000 0.000 0.325 163 R C 0.499 176.822 176.300 0.039 0.000 0.997 163 R CA 0.797 56.828 56.100 -0.115 0.000 1.010 163 R CB -0.211 30.002 30.300 -0.145 0.000 0.946 163 R HN 0.424 nan 8.270 nan 0.000 0.422 164 Y N 2.482 122.769 120.300 -0.021 0.000 2.301 164 Y HA -0.073 4.477 4.550 -0.000 0.000 0.295 164 Y C 0.383 176.291 175.900 0.013 0.000 1.126 164 Y CA 1.339 59.446 58.100 0.012 0.000 1.154 164 Y CB 0.613 39.084 38.460 0.018 0.000 1.075 164 Y HN 0.736 nan 8.280 nan 0.000 0.534 165 D N -2.481 118.024 120.400 0.174 0.000 2.759 165 D HA 0.118 4.758 4.640 -0.000 0.000 0.321 165 D C -0.103 176.236 176.300 0.065 0.000 1.267 165 D CA -0.535 53.525 54.000 0.101 0.000 0.933 165 D CB 0.069 40.985 40.800 0.193 0.000 1.431 165 D HN 0.037 nan 8.370 nan 0.000 0.504 166 L N -0.220 121.033 121.223 0.050 0.000 2.549 166 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 166 L C 1.818 178.703 176.870 0.025 0.000 1.158 166 L CA 1.261 56.120 54.840 0.032 0.000 0.842 166 L CB -0.258 41.822 42.059 0.035 0.000 0.952 166 L HN 0.704 nan 8.230 nan 0.000 0.452 167 G N -1.523 107.301 108.800 0.039 0.000 3.126 167 G HA2 0.091 4.051 3.960 -0.000 0.000 0.224 167 G HA3 0.091 4.051 3.960 -0.000 0.000 0.224 167 G C 1.316 176.227 174.900 0.019 0.000 1.142 167 G CA 0.463 45.579 45.100 0.027 0.000 0.759 167 G HN 0.395 nan 8.290 nan 0.000 0.550 168 G N 0.518 109.332 108.800 0.023 0.000 2.417 168 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 168 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 168 G C 0.463 175.354 174.900 -0.014 0.000 1.187 168 G CA 1.210 46.318 45.100 0.014 0.000 0.804 168 G HN 0.641 nan 8.290 nan 0.000 0.534 169 L N -2.429 118.775 121.223 -0.032 0.000 2.469 169 L HA 0.721 5.061 4.340 -0.000 0.000 0.256 169 L C -0.753 176.083 176.870 -0.057 0.000 1.006 169 L CA -1.579 53.233 54.840 -0.047 0.000 0.832 169 L CB 1.745 43.766 42.059 -0.064 0.000 1.421 169 L HN -0.175 nan 8.230 nan 0.000 0.410 170 V N 2.011 121.884 119.914 -0.068 0.000 2.370 170 V HA 0.348 4.467 4.120 -0.000 0.000 0.257 170 V C 0.378 176.400 176.094 -0.120 0.000 1.064 170 V CA 0.147 62.389 62.300 -0.095 0.000 0.975 170 V CB 0.354 32.120 31.823 -0.095 0.000 1.067 170 V HN 0.864 nan 8.190 nan 0.000 0.485 171 M N 7.433 126.950 119.600 -0.139 0.000 2.063 171 M HA 0.407 4.886 4.480 -0.000 0.000 0.348 171 M C -0.671 175.484 176.300 -0.241 0.000 1.180 171 M CA 0.172 55.395 55.300 -0.128 0.000 1.059 171 M CB 1.062 33.622 32.600 -0.066 0.000 1.544 171 M HN 0.336 nan 8.290 nan 0.000 0.447 172 V N 6.995 126.805 119.914 -0.173 0.000 2.320 172 V HA 0.345 4.465 4.120 -0.000 0.000 0.265 172 V C 0.377 176.497 176.094 0.042 0.000 1.048 172 V CA -0.531 61.671 62.300 -0.163 0.000 0.865 172 V CB -0.040 31.729 31.823 -0.091 0.000 1.043 172 V HN 0.806 nan 8.190 nan 0.000 0.474 173 K N 2.401 122.968 120.400 0.279 0.000 2.399 173 K HA 0.235 4.554 4.320 -0.000 0.000 0.247 173 K C 1.116 177.815 176.600 0.166 0.000 1.036 173 K CA -0.371 56.057 56.287 0.234 0.000 0.977 173 K CB 0.589 33.241 32.500 0.252 0.000 1.272 173 K HN 0.696 nan 8.250 nan 0.000 0.501 174 D N 0.526 120.979 120.400 0.089 0.000 2.133 174 D HA -0.267 4.373 4.640 -0.000 0.000 0.192 174 D C 0.986 177.298 176.300 0.020 0.000 1.001 174 D CA 1.765 55.793 54.000 0.047 0.000 0.844 174 D CB -0.522 40.294 40.800 0.026 0.000 0.944 174 D HN 0.341 nan 8.370 nan 0.000 0.447 175 N N 0.360 119.041 118.700 -0.032 0.000 2.166 175 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 175 N C 1.794 177.206 175.510 -0.163 0.000 1.019 175 N CA 1.164 54.135 53.050 -0.132 0.000 0.856 175 N CB -0.550 37.798 38.487 -0.233 0.000 0.993 175 N HN 0.517 nan 8.380 nan 0.000 0.426 176 H N -0.159 118.912 119.070 0.001 0.000 2.389 176 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 176 H C 2.109 177.436 175.328 -0.002 0.000 1.081 176 H CA 0.928 56.975 56.048 -0.001 0.000 1.345 176 H CB -0.091 29.669 29.762 -0.002 0.000 1.393 176 H HN -0.058 nan 8.280 nan 0.000 0.520 177 V N 0.198 120.179 119.914 0.112 0.000 2.295 177 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 177 V C 2.357 178.470 176.094 0.032 0.000 1.049 177 V CA 1.559 63.895 62.300 0.060 0.000 1.024 177 V CB -0.576 31.276 31.823 0.048 0.000 0.648 177 V HN 0.271 nan 8.190 nan 0.000 0.447 178 V N 0.510 120.432 119.914 0.015 0.000 2.255 178 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 178 V C 2.747 178.840 176.094 -0.001 0.000 1.051 178 V CA 2.213 64.513 62.300 -0.000 0.000 1.018 178 V CB -1.307 30.507 31.823 -0.015 0.000 0.641 178 V HN 0.560 nan 8.190 nan 0.000 0.445 179 A N -0.101 122.715 122.820 -0.006 0.000 1.933 179 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 179 A C 2.328 179.921 177.584 0.014 0.000 1.175 179 A CA 2.106 54.141 52.037 -0.003 0.000 0.628 179 A CB -0.700 18.291 19.000 -0.014 0.000 0.814 179 A HN 0.606 nan 8.150 nan 0.000 0.444 180 A N -2.094 120.743 122.820 0.029 0.000 2.067 180 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 180 A C 1.858 179.452 177.584 0.017 0.000 1.156 180 A CA 1.392 53.445 52.037 0.028 0.000 0.683 180 A CB -0.766 18.256 19.000 0.037 0.000 0.808 180 A HN 1.951 nan 8.150 nan 0.000 0.455 181 G N -2.652 106.157 108.800 0.015 0.000 2.130 181 G HA2 0.373 4.333 3.960 -0.000 0.000 0.216 181 G HA3 0.373 4.333 3.960 -0.000 0.000 0.216 181 G C 0.820 175.726 174.900 0.011 0.000 0.999 181 G CA 0.278 45.384 45.100 0.010 0.000 0.686 181 G HN 2.306 nan 8.290 nan 0.000 0.515 182 G N -2.948 105.861 108.800 0.015 0.000 2.321 182 G HA2 0.419 4.379 3.960 -0.000 0.000 0.339 182 G HA3 0.419 4.379 3.960 -0.000 0.000 0.339 182 G C 0.489 175.397 174.900 0.014 0.000 1.518 182 G CA 0.634 45.742 45.100 0.013 0.000 0.994 182 G HN 1.582 nan 8.290 nan 0.000 0.668 183 V N 0.335 120.257 119.914 0.013 0.000 2.255 183 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 183 V C 2.351 178.444 176.094 -0.002 0.000 1.051 183 V CA 3.237 65.542 62.300 0.008 0.000 1.018 183 V CB -0.320 31.507 31.823 0.006 0.000 0.641 183 V HN 0.947 nan 8.190 nan 0.000 0.445 184 E N -0.340 119.859 120.200 -0.003 0.000 2.058 184 E HA -0.284 4.065 4.350 -0.000 0.000 0.194 184 E C 2.306 178.901 176.600 -0.008 0.000 0.997 184 E CA 1.861 58.256 56.400 -0.008 0.000 0.801 184 E CB -0.171 29.528 29.700 -0.002 0.000 0.746 184 E HN 0.677 nan 8.360 nan 0.000 0.450 185 K N 0.049 120.448 120.400 -0.001 0.000 2.057 185 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 185 K C 2.217 178.817 176.600 -0.001 0.000 1.049 185 K CA 1.096 57.383 56.287 -0.000 0.000 0.931 185 K CB -0.185 32.319 32.500 0.005 0.000 0.714 185 K HN 0.131 nan 8.250 nan 0.000 0.440 186 A N 1.168 123.991 122.820 0.005 0.000 1.877 186 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 186 A C 2.341 179.915 177.584 -0.017 0.000 1.186 186 A CA 1.612 53.654 52.037 0.008 0.000 0.620 186 A CB -0.793 18.224 19.000 0.028 0.000 0.822 186 A HN 0.176 nan 8.150 nan 0.000 0.443 187 V N -0.043 119.856 119.914 -0.026 0.000 2.427 187 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 187 V C 2.486 178.551 176.094 -0.048 0.000 1.051 187 V CA 2.412 64.685 62.300 -0.045 0.000 1.048 187 V CB -0.664 31.127 31.823 -0.053 0.000 0.666 187 V HN 0.652 nan 8.190 nan 0.000 0.456 188 R N -0.141 120.337 120.500 -0.036 0.000 2.083 188 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 188 R C 2.285 178.564 176.300 -0.036 0.000 1.137 188 R CA 1.903 57.982 56.100 -0.035 0.000 0.951 188 R CB -0.614 29.672 30.300 -0.023 0.000 0.851 188 R HN 0.599 nan 8.270 nan 0.000 0.434 189 A N 0.474 123.278 122.820 -0.027 0.000 1.902 189 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 189 A C 2.310 179.871 177.584 -0.038 0.000 1.181 189 A CA 1.665 53.687 52.037 -0.024 0.000 0.623 189 A CB -0.642 18.352 19.000 -0.011 0.000 0.818 189 A HN 0.538 nan 8.150 nan 0.000 0.443 190 A N -0.401 122.389 122.820 -0.051 0.000 1.898 190 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 190 A C 2.174 179.715 177.584 -0.072 0.000 1.181 190 A CA 1.957 53.952 52.037 -0.069 0.000 0.620 190 A CB -0.417 18.531 19.000 -0.087 0.000 0.819 190 A HN 0.444 nan 8.150 nan 0.000 0.442 191 R N -0.037 120.417 120.500 -0.076 0.000 2.081 191 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 191 R C 2.265 178.507 176.300 -0.097 0.000 1.131 191 R CA 2.134 58.176 56.100 -0.096 0.000 0.960 191 R CB -0.544 29.698 30.300 -0.097 0.000 0.856 191 R HN 0.694 nan 8.270 nan 0.000 0.436 192 Q N -1.084 118.675 119.800 -0.069 0.000 2.124 192 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 192 Q C 2.019 177.994 176.000 -0.042 0.000 0.977 192 Q CA 1.627 57.398 55.803 -0.053 0.000 0.850 192 Q CB -0.111 28.607 28.738 -0.033 0.000 0.901 192 Q HN 0.462 nan 8.270 nan 0.000 0.429 193 A N 0.648 123.444 122.820 -0.041 0.000 1.929 193 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 193 A C 2.197 179.761 177.584 -0.033 0.000 1.176 193 A CA 1.317 53.336 52.037 -0.030 0.000 0.628 193 A CB -0.516 18.466 19.000 -0.030 0.000 0.816 193 A HN 0.372 nan 8.150 nan 0.000 0.444 194 A N -1.276 121.512 122.820 -0.052 0.000 1.929 194 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 194 A C 1.074 178.628 177.584 -0.050 0.000 1.176 194 A CA 1.434 53.440 52.037 -0.053 0.000 0.628 194 A CB -0.395 18.562 19.000 -0.072 0.000 0.816 194 A HN 0.503 nan 8.150 nan 0.000 0.444 195 D N -2.759 117.589 120.400 -0.087 0.000 3.393 195 D HA -0.231 4.409 4.640 -0.000 0.000 0.178 195 D C 0.342 176.528 176.300 -0.189 0.000 1.201 195 D CA 2.128 56.064 54.000 -0.106 0.000 1.086 195 D CB -1.263 39.556 40.800 0.031 0.000 0.568 195 D HN 0.208 nan 8.370 nan 0.000 0.637 196 F N -0.334 119.612 119.950 -0.007 0.000 2.619 196 F HA 0.396 4.923 4.527 -0.000 0.000 0.293 196 F C 2.102 177.898 175.800 -0.006 0.000 1.119 196 F CA 0.866 58.863 58.000 -0.006 0.000 1.445 196 F CB -0.012 38.986 39.000 -0.004 0.000 1.119 196 F HN 0.282 nan 8.300 nan 0.000 0.573 197 A N -0.343 122.564 122.820 0.144 0.000 2.021 197 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 197 A C 0.784 178.393 177.584 0.042 0.000 1.163 197 A CA 0.627 52.715 52.037 0.086 0.000 0.676 197 A CB -0.250 18.788 19.000 0.063 0.000 0.818 197 A HN 0.193 nan 8.150 nan 0.000 0.453 198 L N -0.169 121.064 121.223 0.017 0.000 2.354 198 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 198 L C -0.316 176.539 176.870 -0.025 0.000 1.005 198 L CA -0.882 53.954 54.840 -0.006 0.000 0.819 198 L CB 2.052 44.101 42.059 -0.016 0.000 1.311 198 L HN 0.062 nan 8.230 nan 0.000 0.423 199 K N 0.842 121.227 120.400 -0.026 0.000 2.126 199 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 199 K C -0.983 175.586 176.600 -0.052 0.000 1.007 199 K CA -0.585 55.681 56.287 -0.036 0.000 0.928 199 K CB 1.716 34.201 32.500 -0.024 0.000 1.013 199 K HN 0.203 nan 8.250 nan 0.000 0.473 200 V N 1.790 121.668 119.914 -0.060 0.000 2.448 200 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 200 V C -0.411 175.647 176.094 -0.060 0.000 1.025 200 V CA -0.647 61.611 62.300 -0.070 0.000 0.859 200 V CB 1.405 33.180 31.823 -0.080 0.000 0.988 200 V HN 0.760 nan 8.190 nan 0.000 0.431 201 E N 3.518 123.682 120.200 -0.059 0.000 2.212 201 E HA 0.735 5.085 4.350 -0.000 0.000 0.268 201 E C -1.781 174.794 176.600 -0.042 0.000 0.902 201 E CA -0.547 55.829 56.400 -0.040 0.000 0.779 201 E CB 2.227 31.913 29.700 -0.023 0.000 1.172 201 E HN 0.455 nan 8.360 nan 0.000 0.409 202 V N 3.803 123.700 119.914 -0.029 0.000 2.483 202 V HA 0.230 4.350 4.120 -0.000 0.000 0.297 202 V C -0.353 175.747 176.094 0.011 0.000 1.027 202 V CA -0.857 61.433 62.300 -0.017 0.000 0.855 202 V CB 1.515 33.320 31.823 -0.030 0.000 0.995 202 V HN 0.762 nan 8.190 nan 0.000 0.424 203 E N 3.421 123.642 120.200 0.034 0.000 2.257 203 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 203 E C -1.165 175.479 176.600 0.072 0.000 1.049 203 E CA -0.238 56.196 56.400 0.058 0.000 0.876 203 E CB 0.750 30.492 29.700 0.070 0.000 1.035 203 E HN 0.784 nan 8.360 nan 0.000 0.419 204 C N 3.234 122.595 119.300 0.101 0.000 2.455 204 C HA 0.300 4.760 4.460 -0.000 0.000 0.320 204 C C 1.161 176.305 174.990 0.258 0.000 1.226 204 C CA -0.536 58.565 59.018 0.138 0.000 1.569 204 C CB 1.287 29.096 27.740 0.114 0.000 2.200 204 C HN 0.879 nan 8.230 nan 0.000 0.491 205 S N 0.286 116.097 115.700 0.185 0.000 2.539 205 S HA 0.240 4.710 4.470 -0.000 0.000 0.221 205 S C 0.327 174.912 174.600 -0.025 0.000 0.987 205 S CA 0.225 58.482 58.200 0.096 0.000 0.929 205 S CB -0.040 63.164 63.200 0.007 0.000 0.832 205 S HN 1.054 nan 8.310 nan 0.000 0.492 206 S N 0.048 115.843 115.700 0.159 0.000 2.671 206 S HA 0.592 5.062 4.470 -0.000 0.000 0.277 206 S C 0.205 174.972 174.600 0.279 0.000 1.165 206 S CA -0.635 57.650 58.200 0.141 0.000 0.822 206 S CB 0.886 64.110 63.200 0.040 0.000 1.150 206 S HN 0.189 nan 8.310 nan 0.000 0.479 207 L N 1.174 122.534 121.223 0.227 0.000 2.141 207 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 207 L C 2.395 179.334 176.870 0.116 0.000 1.094 207 L CA 1.980 56.925 54.840 0.176 0.000 0.763 207 L CB -1.157 40.990 42.059 0.146 0.000 0.908 207 L HN 0.849 nan 8.230 nan 0.000 0.437 208 Q N 0.073 119.928 119.800 0.092 0.000 2.050 208 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 208 Q C 2.155 178.191 176.000 0.061 0.000 0.980 208 Q CA 2.214 58.058 55.803 0.068 0.000 0.840 208 Q CB -0.255 28.513 28.738 0.050 0.000 0.898 208 Q HN 0.598 nan 8.270 nan 0.000 0.424 209 E N 0.104 120.343 120.200 0.064 0.000 2.058 209 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 209 E C 1.961 178.583 176.600 0.037 0.000 0.997 209 E CA 0.985 57.416 56.400 0.051 0.000 0.801 209 E CB -0.261 29.476 29.700 0.063 0.000 0.746 209 E HN 0.398 nan 8.360 nan 0.000 0.450 210 A N 1.008 123.863 122.820 0.058 0.000 1.883 210 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 210 A C 2.536 180.109 177.584 -0.019 0.000 1.186 210 A CA 1.538 53.587 52.037 0.020 0.000 0.624 210 A CB -0.800 18.225 19.000 0.042 0.000 0.822 210 A HN 0.136 nan 8.150 nan 0.000 0.444 211 V N -0.294 119.647 119.914 0.045 0.000 2.427 211 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 211 V C 2.632 178.729 176.094 0.006 0.000 1.051 211 V CA 2.233 64.589 62.300 0.094 0.000 1.048 211 V CB -0.896 31.029 31.823 0.170 0.000 0.666 211 V HN 0.636 nan 8.190 nan 0.000 0.456 212 Q N -0.303 119.499 119.800 0.003 0.000 2.050 212 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 212 Q C 2.460 178.416 176.000 -0.073 0.000 0.980 212 Q CA 1.769 57.564 55.803 -0.014 0.000 0.840 212 Q CB -0.416 28.325 28.738 0.005 0.000 0.898 212 Q HN 0.673 nan 8.270 nan 0.000 0.424 213 A N 1.177 123.943 122.820 -0.089 0.000 1.851 213 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 213 A C 2.313 179.761 177.584 -0.227 0.000 1.195 213 A CA 1.898 53.863 52.037 -0.121 0.000 0.622 213 A CB -1.110 17.835 19.000 -0.091 0.000 0.831 213 A HN 0.429 nan 8.150 nan 0.000 0.444 214 A N -0.585 122.000 122.820 -0.392 0.000 1.908 214 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 214 A C 1.949 179.073 177.584 -0.766 0.000 1.181 214 A CA 1.806 53.381 52.037 -0.770 0.000 0.627 214 A CB -0.596 17.547 19.000 -1.428 0.000 0.818 214 A HN 0.664 nan 8.150 nan 0.000 0.445 215 E N -0.521 119.382 120.200 -0.495 0.000 2.077 215 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 215 E C 2.034 178.595 176.600 -0.065 0.000 0.989 215 E CA 0.921 57.260 56.400 -0.101 0.000 0.800 215 E CB -0.230 29.515 29.700 0.075 0.000 0.746 215 E HN 0.608 nan 8.360 nan 0.000 0.452 216 A N 0.108 122.872 122.820 -0.093 0.000 2.235 216 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 216 A C 1.427 178.961 177.584 -0.083 0.000 1.172 216 A CA 0.876 52.874 52.037 -0.066 0.000 0.786 216 A CB -0.218 18.749 19.000 -0.056 0.000 0.804 216 A HN 0.329 nan 8.150 nan 0.000 0.479 217 G N -1.803 106.925 108.800 -0.121 0.000 2.207 217 G HA2 0.192 4.152 3.960 -0.000 0.000 0.216 217 G HA3 0.192 4.152 3.960 -0.000 0.000 0.216 217 G C 0.229 175.060 174.900 -0.116 0.000 1.053 217 G CA 0.090 45.124 45.100 -0.110 0.000 0.764 217 G HN 1.489 nan 8.290 nan 0.000 0.495 218 A N -0.214 122.521 122.820 -0.143 0.000 2.462 218 A HA 0.565 4.885 4.320 -0.000 0.000 0.243 218 A C 1.229 178.752 177.584 -0.102 0.000 1.076 218 A CA 0.684 52.651 52.037 -0.117 0.000 0.773 218 A CB 0.372 19.300 19.000 -0.119 0.000 1.010 218 A HN 0.294 nan 8.150 nan 0.000 0.493 219 D N 0.730 121.089 120.400 -0.068 0.000 2.183 219 D HA 0.061 4.700 4.640 -0.000 0.000 0.205 219 D C -0.145 176.139 176.300 -0.027 0.000 0.962 219 D CA 1.276 55.252 54.000 -0.041 0.000 0.849 219 D CB 0.097 40.881 40.800 -0.026 0.000 0.978 219 D HN 0.396 nan 8.370 nan 0.000 0.488 220 L N 0.646 121.854 121.223 -0.026 0.000 2.386 220 L HA 0.332 4.671 4.340 -0.000 0.000 0.271 220 L C -0.604 176.253 176.870 -0.022 0.000 0.993 220 L CA -0.662 54.175 54.840 -0.004 0.000 0.819 220 L CB 2.964 45.043 42.059 0.033 0.000 1.294 220 L HN -0.343 nan 8.230 nan 0.000 0.414 221 V N 3.724 123.626 119.914 -0.020 0.000 2.384 221 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 221 V C -0.610 175.476 176.094 -0.013 0.000 1.020 221 V CA -0.576 61.706 62.300 -0.029 0.000 0.850 221 V CB 1.785 33.575 31.823 -0.054 0.000 0.987 221 V HN 0.461 nan 8.190 nan 0.000 0.436 222 L N 7.441 128.666 121.223 0.003 0.000 2.255 222 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 222 L C -0.423 176.448 176.870 0.001 0.000 1.046 222 L CA 0.031 54.879 54.840 0.013 0.000 0.816 222 L CB 0.740 42.825 42.059 0.044 0.000 1.197 222 L HN 0.523 nan 8.230 nan 0.000 0.427 223 L N 4.957 126.131 121.223 -0.081 0.000 2.295 223 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 223 L C -0.297 176.607 176.870 0.057 0.000 1.079 223 L CA -0.260 54.460 54.840 -0.199 0.000 0.830 223 L CB 0.581 42.196 42.059 -0.741 0.000 1.200 223 L HN 0.613 nan 8.230 nan 0.000 0.438 224 D N 3.474 124.058 120.400 0.306 0.000 2.233 224 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 224 D C 0.403 176.892 176.300 0.314 0.000 1.074 224 D CA -0.215 53.929 54.000 0.239 0.000 0.838 224 D CB 0.658 41.542 40.800 0.141 0.000 1.124 224 D HN 0.393 nan 8.370 nan 0.000 0.475 225 N N 2.552 121.378 118.700 0.209 0.000 2.735 225 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 225 N C -0.908 174.712 175.510 0.184 0.000 1.083 225 N CA 0.569 53.710 53.050 0.153 0.000 0.703 225 N CB -0.998 37.525 38.487 0.059 0.000 1.005 225 N HN 0.334 nan 8.380 nan 0.000 0.550 226 F N 1.361 121.364 119.950 0.089 0.000 2.418 226 F HA 0.216 4.743 4.527 -0.000 0.000 0.341 226 F C 1.576 177.453 175.800 0.129 0.000 1.120 226 F CA -0.094 57.955 58.000 0.081 0.000 1.232 226 F CB 0.626 39.657 39.000 0.052 0.000 1.175 226 F HN -0.247 nan 8.300 nan 0.000 0.569 227 K N 4.434 124.940 120.400 0.177 0.000 2.326 227 K HA 0.088 4.408 4.320 -0.000 0.000 0.275 227 K C -1.713 174.873 176.600 -0.023 0.000 1.018 227 K CA -1.182 55.148 56.287 0.072 0.000 0.962 227 K CB 0.424 32.934 32.500 0.016 0.000 0.953 227 K HN 0.259 nan 8.250 nan 0.000 0.475 228 P HA -0.283 nan 4.420 nan 0.000 0.217 228 P C 0.863 178.094 177.300 -0.116 0.000 1.151 228 P CA 1.395 64.240 63.100 -0.424 0.000 0.849 228 P CB 0.131 31.501 31.700 -0.550 0.000 0.787 229 E N -0.371 119.801 120.200 -0.047 0.000 2.268 229 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 229 E C 1.417 178.050 176.600 0.055 0.000 0.995 229 E CA 1.138 57.551 56.400 0.022 0.000 0.836 229 E CB -0.696 29.008 29.700 0.006 0.000 0.763 229 E HN 0.315 nan 8.360 nan 0.000 0.491 230 E N 0.613 120.858 120.200 0.074 0.000 2.216 230 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 230 E C 2.172 178.905 176.600 0.221 0.000 0.973 230 E CA 0.081 56.578 56.400 0.162 0.000 0.851 230 E CB -0.170 29.637 29.700 0.178 0.000 0.804 230 E HN 0.199 nan 8.360 nan 0.000 0.477 231 L N 1.624 122.914 121.223 0.111 0.000 1.989 231 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 231 L C 2.276 179.013 176.870 -0.222 0.000 1.071 231 L CA 1.898 56.642 54.840 -0.160 0.000 0.749 231 L CB -0.552 41.306 42.059 -0.334 0.000 0.890 231 L HN 0.140 nan 8.230 nan 0.000 0.431 232 H N -0.739 118.338 119.070 0.012 0.000 2.357 232 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 232 H C -0.337 175.023 175.328 0.053 0.000 1.082 232 H CA 1.808 57.877 56.048 0.034 0.000 1.342 232 H CB -1.782 27.994 29.762 0.025 0.000 1.389 232 H HN 0.379 nan 8.280 nan 0.000 0.511 233 P HA -0.081 nan 4.420 nan 0.000 0.216 233 P C 1.604 178.941 177.300 0.061 0.000 1.150 233 P CA 1.636 64.793 63.100 0.095 0.000 0.837 233 P CB -0.062 31.690 31.700 0.086 0.000 0.786 234 T N -0.369 114.219 114.554 0.057 0.000 2.674 234 T HA -0.142 4.207 4.350 -0.000 0.000 0.265 234 T C 1.929 176.620 174.700 -0.016 0.000 1.039 234 T CA 1.766 63.886 62.100 0.033 0.000 1.150 234 T CB -1.045 67.843 68.868 0.033 0.000 0.864 234 T HN 0.037 nan 8.240 nan 0.000 0.427 235 A N 1.263 124.060 122.820 -0.037 0.000 1.940 235 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 235 A C 2.537 180.092 177.584 -0.048 0.000 1.176 235 A CA 2.141 54.175 52.037 -0.003 0.000 0.631 235 A CB -1.291 17.750 19.000 0.068 0.000 0.814 235 A HN 0.495 nan 8.150 nan 0.000 0.446 236 T N -0.295 114.212 114.554 -0.078 0.000 2.684 236 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 236 T C 1.890 176.440 174.700 -0.249 0.000 1.036 236 T CA 1.690 63.589 62.100 -0.336 0.000 1.148 236 T CB -0.510 68.299 68.868 -0.098 0.000 0.863 236 T HN 0.172 nan 8.240 nan 0.000 0.436 237 V N 1.215 121.072 119.914 -0.094 0.000 2.295 237 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 237 V C 2.443 178.522 176.094 -0.025 0.000 1.049 237 V CA 1.326 63.596 62.300 -0.050 0.000 1.024 237 V CB -0.679 31.145 31.823 0.002 0.000 0.648 237 V HN 0.284 nan 8.190 nan 0.000 0.447 238 L N -0.198 121.038 121.223 0.022 0.000 2.042 238 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 238 L C 2.450 179.388 176.870 0.113 0.000 1.076 238 L CA 1.935 56.853 54.840 0.130 0.000 0.749 238 L CB -0.619 41.499 42.059 0.099 0.000 0.893 238 L HN 0.159 nan 8.230 nan 0.000 0.432 239 K N -0.800 119.592 120.400 -0.014 0.000 2.155 239 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 239 K C 2.064 178.627 176.600 -0.063 0.000 1.052 239 K CA 1.083 57.356 56.287 -0.023 0.000 0.948 239 K CB -0.462 31.996 32.500 -0.070 0.000 0.728 239 K HN 0.401 nan 8.250 nan 0.000 0.448 240 A N 1.129 123.872 122.820 -0.128 0.000 1.877 240 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 240 A C 2.160 179.659 177.584 -0.141 0.000 1.186 240 A CA 1.560 53.528 52.037 -0.115 0.000 0.620 240 A CB -0.377 18.554 19.000 -0.115 0.000 0.822 240 A HN 0.350 nan 8.150 nan 0.000 0.443 241 Q N -2.276 117.404 119.800 -0.199 0.000 2.250 241 Q HA 0.097 4.436 4.340 -0.000 0.000 0.200 241 Q C -0.752 174.810 176.000 -0.731 0.000 0.941 241 Q CA 0.414 55.930 55.803 -0.478 0.000 0.872 241 Q CB 0.289 28.674 28.738 -0.589 0.000 0.965 241 Q HN 0.621 nan 8.270 nan 0.000 0.480 242 F N -0.214 119.726 119.950 -0.017 0.000 2.686 242 F HA 0.332 4.859 4.527 -0.000 0.000 0.365 242 F C -2.033 173.765 175.800 -0.004 0.000 1.196 242 F CA -2.031 55.964 58.000 -0.009 0.000 1.198 242 F CB 1.540 40.535 39.000 -0.007 0.000 1.454 242 F HN 0.003 nan 8.300 nan 0.000 0.539 243 P HA -0.097 nan 4.420 nan 0.000 0.217 243 P C 1.166 178.518 177.300 0.087 0.000 1.150 243 P CA 1.219 64.365 63.100 0.077 0.000 0.832 243 P CB 0.297 32.021 31.700 0.041 0.000 0.787 244 S N -1.219 114.540 115.700 0.097 0.000 2.593 244 S HA 0.086 4.556 4.470 -0.000 0.000 0.217 244 S C 0.693 175.334 174.600 0.068 0.000 0.966 244 S CA 0.014 58.258 58.200 0.073 0.000 0.914 244 S CB -0.333 62.905 63.200 0.065 0.000 0.776 244 S HN -0.087 nan 8.310 nan 0.000 0.523 245 V N 2.585 122.553 119.914 0.091 0.000 2.407 245 V HA 0.585 4.705 4.120 -0.000 0.000 0.278 245 V C 0.350 176.472 176.094 0.046 0.000 1.037 245 V CA -0.953 61.376 62.300 0.049 0.000 0.900 245 V CB 0.868 32.702 31.823 0.017 0.000 0.983 245 V HN 0.366 nan 8.190 nan 0.000 0.459 246 A N 5.318 128.155 122.820 0.028 0.000 2.354 246 A HA 0.679 4.999 4.320 -0.000 0.000 0.269 246 A C -0.392 177.214 177.584 0.036 0.000 1.109 246 A CA -0.318 51.739 52.037 0.033 0.000 0.800 246 A CB 0.754 19.771 19.000 0.028 0.000 1.045 246 A HN 0.656 nan 8.150 nan 0.000 0.489 247 V N 2.677 122.623 119.914 0.053 0.000 2.417 247 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 247 V C 0.098 176.229 176.094 0.062 0.000 1.024 247 V CA -0.439 61.888 62.300 0.045 0.000 0.861 247 V CB 1.323 33.178 31.823 0.054 0.000 0.985 247 V HN 1.009 nan 8.190 nan 0.000 0.436 248 E N 3.462 123.684 120.200 0.038 0.000 2.183 248 E HA 0.757 5.107 4.350 -0.000 0.000 0.271 248 E C -0.691 175.906 176.600 -0.004 0.000 0.919 248 E CA -0.670 55.756 56.400 0.043 0.000 0.781 248 E CB 1.863 31.604 29.700 0.067 0.000 1.140 248 E HN 0.815 nan 8.360 nan 0.000 0.402 249 A N 3.078 125.891 122.820 -0.012 0.000 2.330 249 A HA 0.676 4.996 4.320 -0.000 0.000 0.327 249 A C -0.718 176.812 177.584 -0.090 0.000 1.155 249 A CA -0.449 51.555 52.037 -0.055 0.000 0.803 249 A CB 1.793 20.773 19.000 -0.034 0.000 1.208 249 A HN 0.458 nan 8.150 nan 0.000 0.477 250 S N 0.089 115.736 115.700 -0.089 0.000 2.588 250 S HA 0.781 5.251 4.470 -0.000 0.000 0.269 250 S C -0.546 173.988 174.600 -0.109 0.000 1.157 250 S CA 0.451 58.578 58.200 -0.121 0.000 0.824 250 S CB 1.595 64.769 63.200 -0.043 0.000 1.126 250 S HN 2.681 nan 8.310 nan 0.000 0.464 251 G N 0.667 109.383 108.800 -0.140 0.000 3.373 251 G HA2 0.439 4.399 3.960 -0.000 0.000 0.685 251 G HA3 0.439 4.399 3.960 -0.000 0.000 0.685 251 G C 0.880 175.698 174.900 -0.137 0.000 1.166 251 G CA 0.380 45.429 45.100 -0.085 0.000 1.063 251 G HN 2.123 nan 8.290 nan 0.000 0.481 252 G N 0.379 109.113 108.800 -0.111 0.000 2.160 252 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.251 252 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.251 252 G C 0.501 175.300 174.900 -0.168 0.000 1.008 252 G CA 0.593 45.644 45.100 -0.082 0.000 0.724 252 G HN 1.600 nan 8.290 nan 0.000 0.514 253 I N 1.786 122.168 120.570 -0.314 0.000 2.342 253 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 253 I C 1.027 177.045 176.117 -0.166 0.000 1.010 253 I CA 0.152 61.206 61.300 -0.409 0.000 1.308 253 I CB 1.331 38.952 38.000 -0.632 0.000 1.400 253 I HN 0.307 nan 8.210 nan 0.000 0.488 254 T N 2.498 117.008 114.554 -0.074 0.000 2.926 254 T HA 0.321 4.671 4.350 -0.000 0.000 0.289 254 T C 0.625 175.322 174.700 -0.006 0.000 1.054 254 T CA -0.844 61.241 62.100 -0.025 0.000 1.015 254 T CB 1.735 70.606 68.868 0.006 0.000 1.167 254 T HN 0.401 nan 8.240 nan 0.000 0.526 255 L N 0.847 122.070 121.223 0.001 0.000 2.043 255 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 255 L C 2.054 178.938 176.870 0.024 0.000 1.075 255 L CA 2.403 57.250 54.840 0.011 0.000 0.752 255 L CB -1.093 40.973 42.059 0.011 0.000 0.891 255 L HN 0.961 nan 8.230 nan 0.000 0.432 256 D N -0.741 119.676 120.400 0.028 0.000 2.117 256 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 256 D C 1.700 178.031 176.300 0.053 0.000 0.982 256 D CA 1.356 55.377 54.000 0.034 0.000 0.828 256 D CB -0.127 40.691 40.800 0.030 0.000 0.967 256 D HN 0.665 nan 8.370 nan 0.000 0.464 257 N N -0.068 118.683 118.700 0.085 0.000 2.280 257 N HA -0.050 4.690 4.740 -0.000 0.000 0.192 257 N C 1.610 177.255 175.510 0.225 0.000 1.109 257 N CA -0.004 53.135 53.050 0.149 0.000 0.855 257 N CB -0.417 38.204 38.487 0.224 0.000 0.974 257 N HN 0.199 nan 8.380 nan 0.000 0.482 258 L N 1.407 122.714 121.223 0.141 0.000 2.021 258 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 258 L C -0.913 176.002 176.870 0.076 0.000 1.074 258 L CA 2.128 57.032 54.840 0.107 0.000 0.760 258 L CB -1.597 40.469 42.059 0.011 0.000 0.889 258 L HN 0.058 nan 8.230 nan 0.000 0.433 259 P HA -0.204 nan 4.420 nan 0.000 0.217 259 P C 1.426 178.708 177.300 -0.030 0.000 1.148 259 P CA 1.545 64.638 63.100 -0.011 0.000 0.828 259 P CB -0.113 31.587 31.700 0.000 0.000 0.783 260 Q N -2.168 117.622 119.800 -0.017 0.000 2.224 260 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 260 Q C 1.448 177.357 176.000 -0.152 0.000 0.970 260 Q CA 1.111 56.838 55.803 -0.125 0.000 0.865 260 Q CB -0.436 28.161 28.738 -0.236 0.000 0.922 260 Q HN 0.330 nan 8.270 nan 0.000 0.445 261 F N -0.494 119.441 119.950 -0.025 0.000 2.743 261 F HA 0.047 4.574 4.527 -0.000 0.000 0.297 261 F C 0.866 176.571 175.800 -0.159 0.000 1.131 261 F CA -0.466 57.484 58.000 -0.083 0.000 1.426 261 F CB 0.309 39.205 39.000 -0.172 0.000 1.116 261 F HN -0.053 nan 8.300 nan 0.000 0.583 262 C N 1.439 120.630 119.300 -0.182 0.000 2.632 262 C HA 0.618 5.078 4.460 -0.000 0.000 0.415 262 C C 0.976 175.842 174.990 -0.207 0.000 1.332 262 C CA -0.299 58.374 59.018 -0.574 0.000 1.874 262 C CB -0.710 26.726 27.740 -0.507 0.000 2.596 262 C HN 0.577 nan 8.230 nan 0.000 0.590 263 G N 3.780 112.545 108.800 -0.057 0.000 2.646 263 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 263 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 263 G C -2.417 172.629 174.900 0.243 0.000 1.445 263 G CA -0.498 44.607 45.100 0.009 0.000 0.814 263 G HN 0.270 nan 8.290 nan 0.000 0.495 264 P HA -0.054 nan 4.420 nan 0.000 0.225 264 P C 0.522 177.705 177.300 -0.194 0.000 1.148 264 P CA 1.206 64.228 63.100 -0.131 0.000 0.779 264 P CB 0.098 31.580 31.700 -0.363 0.000 0.780 265 H N -1.357 117.826 119.070 0.189 0.000 2.594 265 H HA 0.220 4.776 4.556 -0.000 0.000 0.279 265 H C 0.449 175.886 175.328 0.182 0.000 1.042 265 H CA -0.500 55.639 56.048 0.152 0.000 1.177 265 H CB 0.204 30.035 29.762 0.116 0.000 1.524 265 H HN 0.024 nan 8.280 nan 0.000 0.537 266 I N 1.334 122.126 120.570 0.370 0.000 2.336 266 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 266 I C 0.247 176.668 176.117 0.506 0.000 0.991 266 I CA -0.261 61.270 61.300 0.385 0.000 1.227 266 I CB 1.748 39.948 38.000 0.334 0.000 1.366 266 I HN 0.247 nan 8.210 nan 0.000 0.466 267 D N 4.144 124.723 120.400 0.298 0.000 2.323 267 D HA 0.106 4.746 4.640 -0.000 0.000 0.218 267 D C 0.291 176.671 176.300 0.132 0.000 0.973 267 D CA 1.136 55.194 54.000 0.096 0.000 0.890 267 D CB 1.289 42.085 40.800 -0.006 0.000 1.011 267 D HN 0.215 nan 8.370 nan 0.000 0.499 268 V N 1.576 121.653 119.914 0.273 0.000 2.709 268 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 268 V C -0.494 175.743 176.094 0.238 0.000 1.062 268 V CA -0.689 61.749 62.300 0.230 0.000 0.901 268 V CB 2.865 34.678 31.823 -0.017 0.000 1.003 268 V HN -0.088 nan 8.190 nan 0.000 0.425 269 I N 3.806 124.514 120.570 0.231 0.000 2.410 269 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 269 I C 0.075 176.174 176.117 -0.029 0.000 1.009 269 I CA -0.156 61.144 61.300 0.000 0.000 1.111 269 I CB 2.086 39.977 38.000 -0.181 0.000 1.262 269 I HN 0.732 nan 8.210 nan 0.000 0.443 270 S N 6.756 122.416 115.700 -0.066 0.000 2.489 270 S HA 0.792 5.262 4.470 -0.000 0.000 0.291 270 S C -0.562 173.999 174.600 -0.066 0.000 1.151 270 S CA -0.834 57.336 58.200 -0.051 0.000 1.082 270 S CB 1.713 64.907 63.200 -0.009 0.000 1.019 270 S HN 0.540 nan 8.310 nan 0.000 0.492 271 M N 2.977 122.551 119.600 -0.044 0.000 2.106 271 M HA 0.380 4.860 4.480 -0.000 0.000 0.288 271 M C 1.235 177.520 176.300 -0.026 0.000 0.941 271 M CA -0.791 54.475 55.300 -0.056 0.000 0.934 271 M CB 2.061 34.627 32.600 -0.056 0.000 1.551 271 M HN 0.969 nan 8.290 nan 0.000 0.437 272 G N 2.789 111.572 108.800 -0.028 0.000 2.432 272 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 272 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 272 G C 1.218 176.113 174.900 -0.009 0.000 1.135 272 G CA 0.742 45.835 45.100 -0.012 0.000 0.767 272 G HN 0.674 nan 8.290 nan 0.000 0.550 273 M N 0.027 119.616 119.600 -0.017 0.000 2.267 273 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 273 M C 2.417 178.717 176.300 0.000 0.000 1.063 273 M CA 0.872 56.166 55.300 -0.010 0.000 1.090 273 M CB -0.338 32.251 32.600 -0.017 0.000 1.392 273 M HN 0.191 nan 8.290 nan 0.000 0.422 274 L N -0.447 120.776 121.223 0.001 0.000 2.187 274 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 274 L C 2.454 179.336 176.870 0.021 0.000 1.100 274 L CA 1.693 56.540 54.840 0.011 0.000 0.765 274 L CB -0.946 41.120 42.059 0.011 0.000 0.904 274 L HN 0.484 nan 8.230 nan 0.000 0.437 275 T N -6.084 108.482 114.554 0.020 0.000 2.978 275 T HA 0.022 4.372 4.350 -0.000 0.000 0.248 275 T C 1.682 176.400 174.700 0.029 0.000 1.018 275 T CA -0.192 61.926 62.100 0.030 0.000 1.026 275 T CB 0.209 69.093 68.868 0.028 0.000 1.032 275 T HN 0.200 nan 8.240 nan 0.000 0.485 276 Q N 0.825 120.635 119.800 0.016 0.000 2.354 276 Q HA 0.436 4.776 4.340 -0.000 0.000 0.203 276 Q C 1.189 177.194 176.000 0.008 0.000 0.933 276 Q CA 0.764 56.574 55.803 0.011 0.000 0.901 276 Q CB 0.359 29.099 28.738 0.004 0.000 1.007 276 Q HN 0.635 nan 8.270 nan 0.000 0.495 277 A N 0.054 122.880 122.820 0.009 0.000 2.676 277 A HA 0.569 4.889 4.320 -0.000 0.000 0.258 277 A C -0.446 177.145 177.584 0.011 0.000 0.898 277 A CA -0.328 51.713 52.037 0.007 0.000 1.087 277 A CB 0.518 19.519 19.000 0.002 0.000 1.214 277 A HN 0.121 nan 8.150 nan 0.000 0.474 278 A N 1.532 124.364 122.820 0.019 0.000 2.253 278 A HA 0.699 5.019 4.320 -0.000 0.000 0.316 278 A C -2.602 174.999 177.584 0.028 0.000 1.327 278 A CA -1.307 50.745 52.037 0.025 0.000 0.917 278 A CB -0.214 18.807 19.000 0.034 0.000 1.162 278 A HN 0.265 nan 8.150 nan 0.000 0.535 279 P HA 0.324 nan 4.420 nan 0.000 0.268 279 P C 0.208 177.528 177.300 0.033 0.000 1.204 279 P CA 0.034 63.146 63.100 0.019 0.000 0.768 279 P CB 0.784 32.490 31.700 0.010 0.000 0.842 280 A N 3.717 126.561 122.820 0.039 0.000 2.483 280 A HA 0.188 4.508 4.320 -0.000 0.000 0.238 280 A C 0.345 177.959 177.584 0.049 0.000 1.070 280 A CA -0.213 51.864 52.037 0.068 0.000 0.770 280 A CB -0.375 18.667 19.000 0.071 0.000 1.008 280 A HN 0.543 nan 8.150 nan 0.000 0.497 281 L N 0.969 122.231 121.223 0.066 0.000 2.453 281 L HA 0.186 4.526 4.340 -0.000 0.000 0.261 281 L C 0.231 177.037 176.870 -0.108 0.000 1.179 281 L CA -0.497 54.300 54.840 -0.071 0.000 0.813 281 L CB 0.474 42.420 42.059 -0.189 0.000 1.110 281 L HN 0.713 nan 8.230 nan 0.000 0.466 282 D N 1.290 121.558 120.400 -0.220 0.000 2.347 282 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 282 D C -1.098 175.051 176.300 -0.252 0.000 1.149 282 D CA 0.069 53.993 54.000 -0.126 0.000 0.850 282 D CB 0.218 40.975 40.800 -0.073 0.000 1.061 282 D HN 0.086 nan 8.370 nan 0.000 0.487 283 F N 1.314 121.344 119.950 0.133 0.000 2.546 283 F HA 0.449 4.976 4.527 -0.000 0.000 0.320 283 F C 0.696 176.610 175.800 0.190 0.000 1.076 283 F CA -0.781 57.325 58.000 0.177 0.000 0.928 283 F CB 2.014 41.130 39.000 0.193 0.000 1.189 283 F HN 0.214 nan 8.300 nan 0.000 0.465 284 S N 2.125 118.098 115.700 0.455 0.000 2.599 284 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 284 S C -1.752 173.095 174.600 0.412 0.000 1.105 284 S CA -0.788 57.633 58.200 0.368 0.000 0.899 284 S CB 2.100 65.467 63.200 0.279 0.000 1.100 284 S HN 0.586 nan 8.310 nan 0.000 0.482 285 L N 1.670 123.094 121.223 0.335 0.000 2.343 285 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 285 L C -1.146 175.897 176.870 0.287 0.000 0.996 285 L CA -0.240 54.781 54.840 0.302 0.000 0.831 285 L CB 1.300 43.514 42.059 0.260 0.000 1.232 285 L HN 0.723 nan 8.230 nan 0.000 0.413 286 K N 6.395 127.010 120.400 0.358 0.000 2.425 286 K HA 0.346 4.666 4.320 -0.000 0.000 0.259 286 K C -0.703 176.112 176.600 0.358 0.000 0.978 286 K CA -0.741 55.754 56.287 0.346 0.000 0.883 286 K CB 2.122 34.874 32.500 0.421 0.000 1.110 286 K HN 0.625 nan 8.250 nan 0.000 0.436 287 L N 4.625 125.981 121.223 0.222 0.000 2.525 287 L HA 0.068 4.408 4.340 -0.000 0.000 0.278 287 L C -0.329 176.684 176.870 0.239 0.000 1.218 287 L CA 0.327 55.244 54.840 0.130 0.000 0.878 287 L CB 0.016 42.112 42.059 0.061 0.000 1.127 287 L HN 0.536 nan 8.230 nan 0.000 0.492 288 F N 0.000 119.991 119.950 0.068 0.000 2.286 288 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 288 F CA 0.000 58.042 58.000 0.070 0.000 1.383 288 F CB 0.000 39.058 39.000 0.097 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574