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 1g8i_1_A DATA FIRST_RESID 4 DATA SEQUENCE SNSKLKPEVV EELTRKTYFT EKEVQQWYKG FIKDCPSGQL DAAGFQKIYK DATA SEQUENCE QFFPFGDPTK FATFVFNVFD ENKDGRIEFS EFIQALSVTS RGTLDEKLRW DATA SEQUENCE AFKLYDLDND GYITRNEMLD IVDAIYQMVX XXXXLPEEEN TPEKRVDRIF DATA SEQUENCE AMMDKNADGK LTLQEFQEGS KADPSIVQAL SLYDGLV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.630 174.600 0.050 0.000 1.055 4 S CA 0.000 58.216 58.200 0.027 0.000 1.107 4 S CB 0.000 63.211 63.200 0.018 0.000 0.593 5 N N 0.981 119.728 118.700 0.078 0.000 2.884 5 N HA -0.164 4.625 4.740 0.082 0.000 0.210 5 N C 0.840 176.516 175.510 0.276 0.000 0.941 5 N CA 1.726 54.859 53.050 0.140 0.000 1.131 5 N CB -1.291 37.278 38.487 0.137 0.000 0.965 5 N HN 0.488 nan 8.380 nan 0.000 0.591 6 S N -0.089 115.717 115.700 0.176 0.000 2.776 6 S HA -0.060 4.459 4.470 0.082 0.000 0.242 6 S C -0.212 174.548 174.600 0.266 0.000 0.977 6 S CA 0.824 59.125 58.200 0.167 0.000 0.985 6 S CB -0.170 63.039 63.200 0.016 0.000 0.782 6 S HN 0.143 nan 8.310 nan 0.000 0.542 7 K N 1.066 121.598 120.400 0.221 0.000 2.427 7 K HA 0.432 4.801 4.320 0.082 0.000 0.252 7 K C -0.721 175.818 176.600 -0.103 0.000 0.931 7 K CA -0.489 55.836 56.287 0.063 0.000 0.793 7 K CB 1.772 34.290 32.500 0.030 0.000 1.211 7 K HN 0.153 nan 8.250 nan 0.000 0.426 8 L N 2.088 123.156 121.223 -0.258 0.000 2.421 8 L HA 0.396 4.786 4.340 0.082 0.000 0.263 8 L C 0.764 177.544 176.870 -0.150 0.000 1.122 8 L CA -0.717 53.912 54.840 -0.352 0.000 0.804 8 L CB 0.627 42.450 42.059 -0.394 0.000 1.150 8 L HN 0.314 nan 8.230 nan 0.000 0.457 9 K N 1.906 122.237 120.400 -0.114 0.000 2.319 9 K HA 0.069 4.439 4.320 0.082 0.000 0.265 9 K C -1.629 174.944 176.600 -0.045 0.000 1.000 9 K CA -1.163 55.090 56.287 -0.057 0.000 0.943 9 K CB 0.366 32.842 32.500 -0.039 0.000 0.950 9 K HN 0.269 nan 8.250 nan 0.000 0.485 10 P HA -0.268 nan 4.420 nan 0.000 0.216 10 P C 0.946 178.241 177.300 -0.009 0.000 1.153 10 P CA 1.361 64.453 63.100 -0.013 0.000 0.858 10 P CB 0.122 31.818 31.700 -0.006 0.000 0.789 11 E N -0.220 119.974 120.200 -0.010 0.000 2.150 11 E HA -0.089 4.311 4.350 0.082 0.000 0.193 11 E C 1.820 178.416 176.600 -0.007 0.000 0.985 11 E CA 1.246 57.642 56.400 -0.006 0.000 0.814 11 E CB -1.298 28.399 29.700 -0.006 0.000 0.752 11 E HN 0.113 nan 8.360 nan 0.000 0.466 12 V N 1.500 121.405 119.914 -0.016 0.000 2.488 12 V HA -0.160 4.010 4.120 0.082 0.000 0.246 12 V C 2.675 178.770 176.094 0.002 0.000 1.046 12 V CA 1.144 63.435 62.300 -0.014 0.000 1.053 12 V CB -0.144 31.655 31.823 -0.039 0.000 0.679 12 V HN 0.089 nan 8.190 nan 0.000 0.458 13 V N 0.177 120.088 119.914 -0.006 0.000 2.295 13 V HA -0.240 3.929 4.120 0.082 0.000 0.246 13 V C 2.665 178.781 176.094 0.036 0.000 1.049 13 V CA 2.222 64.536 62.300 0.022 0.000 1.024 13 V CB -0.575 31.256 31.823 0.014 0.000 0.648 13 V HN 0.606 nan 8.190 nan 0.000 0.447 14 E N 0.513 120.725 120.200 0.021 0.000 2.077 14 E HA -0.275 4.124 4.350 0.082 0.000 0.193 14 E C 2.261 178.872 176.600 0.017 0.000 0.989 14 E CA 1.952 58.364 56.400 0.020 0.000 0.800 14 E CB -0.107 29.599 29.700 0.011 0.000 0.746 14 E HN 0.773 nan 8.360 nan 0.000 0.452 15 E N 0.293 120.500 120.200 0.011 0.000 2.047 15 E HA -0.155 4.244 4.350 0.082 0.000 0.191 15 E C 2.505 179.108 176.600 0.005 0.000 0.987 15 E CA 0.888 57.289 56.400 0.002 0.000 0.799 15 E CB -0.145 29.554 29.700 -0.003 0.000 0.752 15 E HN 0.296 nan 8.360 nan 0.000 0.449 16 L N 0.612 121.850 121.223 0.026 0.000 2.141 16 L HA -0.099 4.290 4.340 0.082 0.000 0.209 16 L C 2.606 179.512 176.870 0.060 0.000 1.094 16 L CA 1.298 56.159 54.840 0.035 0.000 0.763 16 L CB -0.387 41.720 42.059 0.081 0.000 0.908 16 L HN 0.191 nan 8.230 nan 0.000 0.437 17 T N -0.715 113.884 114.554 0.075 0.000 2.777 17 T HA -0.204 4.195 4.350 0.082 0.000 0.266 17 T C 2.002 176.723 174.700 0.034 0.000 1.040 17 T CA 1.243 63.398 62.100 0.091 0.000 1.141 17 T CB -0.169 68.754 68.868 0.091 0.000 0.868 17 T HN 0.287 nan 8.240 nan 0.000 0.444 18 R N 1.193 121.697 120.500 0.006 0.000 2.189 18 R HA 0.044 4.433 4.340 0.082 0.000 0.218 18 R C 1.702 177.957 176.300 -0.075 0.000 1.074 18 R CA 1.112 57.195 56.100 -0.028 0.000 0.991 18 R CB 0.042 30.330 30.300 -0.020 0.000 0.883 18 R HN 0.242 nan 8.270 nan 0.000 0.457 19 K N 0.226 120.581 120.400 -0.075 0.000 2.404 19 K HA 0.049 4.419 4.320 0.082 0.000 0.194 19 K C -0.000 176.486 176.600 -0.190 0.000 1.023 19 K CA 0.627 56.840 56.287 -0.122 0.000 1.094 19 K CB 0.986 33.431 32.500 -0.092 0.000 0.841 19 K HN 0.293 nan 8.250 nan 0.000 0.523 20 T N -3.894 110.553 114.554 -0.179 0.000 2.838 20 T HA 0.261 4.660 4.350 0.082 0.000 0.292 20 T C 0.168 174.659 174.700 -0.349 0.000 1.113 20 T CA -0.781 61.166 62.100 -0.255 0.000 1.008 20 T CB 0.541 69.422 68.868 0.022 0.000 1.259 20 T HN 0.028 nan 8.240 nan 0.000 0.520 21 Y N -0.281 119.827 120.300 -0.319 0.000 2.495 21 Y HA 0.403 5.002 4.550 0.081 0.000 0.293 21 Y C -0.120 175.605 175.900 -0.291 0.000 1.186 21 Y CA -0.828 57.102 58.100 -0.283 0.000 1.266 21 Y CB -0.213 38.057 38.460 -0.317 0.000 1.101 21 Y HN 0.388 nan 8.280 nan 0.000 0.517 22 F N -0.307 119.732 119.950 0.148 0.000 2.440 22 F HA 0.343 4.918 4.527 0.079 0.000 0.328 22 F C 0.970 176.852 175.800 0.137 0.000 1.070 22 F CA -1.634 56.463 58.000 0.163 0.000 1.011 22 F CB 0.736 39.839 39.000 0.173 0.000 1.226 22 F HN -0.212 nan 8.300 nan 0.000 0.491 23 T N -2.332 112.441 114.554 0.365 0.000 2.816 23 T HA 0.233 4.632 4.350 0.082 0.000 0.282 23 T C 0.894 175.720 174.700 0.210 0.000 0.993 23 T CA -0.599 61.639 62.100 0.229 0.000 0.994 23 T CB 0.835 69.813 68.868 0.184 0.000 1.025 23 T HN 0.668 nan 8.240 nan 0.000 0.529 24 E N 0.173 120.460 120.200 0.144 0.000 2.077 24 E HA -0.183 4.216 4.350 0.082 0.000 0.193 24 E C 2.096 178.764 176.600 0.113 0.000 0.989 24 E CA 1.217 57.688 56.400 0.118 0.000 0.800 24 E CB -0.119 29.629 29.700 0.081 0.000 0.746 24 E HN 0.760 nan 8.360 nan 0.000 0.452 25 K N 1.416 121.878 120.400 0.103 0.000 2.057 25 K HA -0.194 4.175 4.320 0.082 0.000 0.207 25 K C 1.851 178.502 176.600 0.085 0.000 1.049 25 K CA 1.442 57.777 56.287 0.080 0.000 0.931 25 K CB 0.094 32.634 32.500 0.067 0.000 0.714 25 K HN 0.052 nan 8.250 nan 0.000 0.440 26 E N 0.118 120.399 120.200 0.134 0.000 2.072 26 E HA -0.153 4.247 4.350 0.082 0.000 0.191 26 E C 2.008 178.684 176.600 0.127 0.000 0.985 26 E CA 1.323 57.801 56.400 0.131 0.000 0.801 26 E CB 0.055 29.936 29.700 0.301 0.000 0.750 26 E HN 0.098 nan 8.360 nan 0.000 0.452 27 V N 1.488 121.513 119.914 0.185 0.000 2.295 27 V HA -0.305 3.864 4.120 0.082 0.000 0.246 27 V C 2.242 178.496 176.094 0.268 0.000 1.049 27 V CA 1.913 64.364 62.300 0.252 0.000 1.024 27 V CB -0.485 31.488 31.823 0.250 0.000 0.648 27 V HN 0.280 nan 8.190 nan 0.000 0.447 28 Q N -0.701 119.190 119.800 0.150 0.000 2.124 28 Q HA -0.257 4.132 4.340 0.082 0.000 0.202 28 Q C 2.339 178.391 176.000 0.087 0.000 0.977 28 Q CA 1.601 57.465 55.803 0.102 0.000 0.850 28 Q CB -0.186 28.588 28.738 0.060 0.000 0.901 28 Q HN 0.697 nan 8.270 nan 0.000 0.429 29 Q N -0.528 119.292 119.800 0.032 0.000 2.079 29 Q HA -0.173 4.216 4.340 0.082 0.000 0.200 29 Q C 1.629 177.577 176.000 -0.087 0.000 0.974 29 Q CA 1.254 57.012 55.803 -0.076 0.000 0.840 29 Q CB -0.124 28.508 28.738 -0.176 0.000 0.898 29 Q HN 0.461 nan 8.270 nan 0.000 0.430 30 W N -0.631 120.720 121.300 0.085 0.000 2.388 30 W HA -0.198 4.514 4.660 0.088 0.000 0.294 30 W C 2.054 178.703 176.519 0.217 0.000 1.212 30 W CA 0.706 58.176 57.345 0.209 0.000 1.271 30 W CB -0.138 29.472 29.460 0.250 0.000 1.126 30 W HN 0.216 nan 8.180 nan 0.000 0.535 31 Y N 1.386 121.705 120.300 0.031 0.000 2.200 31 Y HA -0.213 4.385 4.550 0.080 0.000 0.290 31 Y C 2.204 178.023 175.900 -0.135 0.000 1.137 31 Y CA 1.829 59.607 58.100 -0.537 0.000 1.163 31 Y CB -0.528 37.449 38.460 -0.805 0.000 0.988 31 Y HN -0.184 nan 8.280 nan 0.000 0.518 32 K N -0.663 119.684 120.400 -0.087 0.000 2.032 32 K HA -0.164 4.205 4.320 0.082 0.000 0.209 32 K C 2.354 178.886 176.600 -0.113 0.000 1.048 32 K CA 1.420 57.635 56.287 -0.121 0.000 0.927 32 K CB -0.783 31.683 32.500 -0.057 0.000 0.712 32 K HN 0.475 nan 8.250 nan 0.000 0.441 33 G N 0.535 109.318 108.800 -0.028 0.000 2.418 33 G HA2 -0.268 3.741 3.960 0.082 0.000 0.217 33 G HA3 -0.268 3.741 3.960 0.082 0.000 0.217 33 G C 1.357 176.293 174.900 0.060 0.000 1.158 33 G CA 0.487 45.599 45.100 0.019 0.000 0.771 33 G HN 0.256 nan 8.290 nan 0.000 0.545 34 F N 1.137 121.041 119.950 -0.078 0.000 2.102 34 F HA -0.053 4.519 4.527 0.075 0.000 0.298 34 F C 2.393 178.024 175.800 -0.282 0.000 1.105 34 F CA 1.060 58.937 58.000 -0.205 0.000 1.239 34 F CB 0.013 38.896 39.000 -0.195 0.000 0.991 34 F HN 0.001 nan 8.300 nan 0.000 0.474 35 I N 0.796 121.205 120.570 -0.269 0.000 2.315 35 I HA -0.259 3.960 4.170 0.082 0.000 0.248 35 I C 2.399 178.369 176.117 -0.246 0.000 1.117 35 I CA 1.367 62.458 61.300 -0.348 0.000 1.404 35 I CB -1.328 36.388 38.000 -0.473 0.000 1.071 35 I HN 0.242 nan 8.210 nan 0.000 0.419 36 K N 0.884 121.173 120.400 -0.185 0.000 2.026 36 K HA -0.215 4.154 4.320 0.082 0.000 0.208 36 K C 1.518 178.034 176.600 -0.140 0.000 1.048 36 K CA 1.883 58.090 56.287 -0.132 0.000 0.929 36 K CB 0.032 32.476 32.500 -0.095 0.000 0.713 36 K HN 0.221 nan 8.250 nan 0.000 0.439 37 D N -0.366 119.937 120.400 -0.161 0.000 2.234 37 D HA -0.040 4.649 4.640 0.082 0.000 0.205 37 D C 0.231 176.391 176.300 -0.233 0.000 0.962 37 D CA 0.662 54.564 54.000 -0.163 0.000 0.855 37 D CB 0.110 40.834 40.800 -0.127 0.000 0.951 37 D HN 0.153 nan 8.370 nan 0.000 0.500 38 C N 1.338 120.417 119.300 -0.369 0.000 3.188 38 C HA 0.246 4.755 4.460 0.082 0.000 0.230 38 C C -1.447 173.368 174.990 -0.293 0.000 1.239 38 C CA -1.397 57.387 59.018 -0.389 0.000 1.494 38 C CB 1.124 28.445 27.740 -0.699 0.000 1.798 38 C HN 0.071 nan 8.230 nan 0.000 0.458 39 P HA -0.222 nan 4.420 nan 0.000 0.218 39 P C 1.783 179.041 177.300 -0.070 0.000 1.154 39 P CA 2.148 65.181 63.100 -0.112 0.000 0.872 39 P CB 0.131 31.785 31.700 -0.077 0.000 0.790 40 S N -2.260 113.405 115.700 -0.057 0.000 2.481 40 S HA 0.083 4.602 4.470 0.082 0.000 0.231 40 S C 1.782 176.409 174.600 0.045 0.000 0.996 40 S CA 0.850 59.048 58.200 -0.002 0.000 0.942 40 S CB -1.364 61.839 63.200 0.005 0.000 0.768 40 S HN 0.333 nan 8.310 nan 0.000 0.520 41 G N 0.397 109.209 108.800 0.019 0.000 2.162 41 G HA2 -0.198 3.811 3.960 0.082 0.000 0.260 41 G HA3 -0.198 3.811 3.960 0.082 0.000 0.260 41 G C -0.187 174.905 174.900 0.319 0.000 0.976 41 G CA 0.257 45.493 45.100 0.226 0.000 0.655 41 G HN 0.568 nan 8.290 nan 0.000 0.533 42 Q N -0.350 119.537 119.800 0.145 0.000 2.394 42 Q HA 0.498 4.888 4.340 0.082 0.000 0.261 42 Q C -0.550 175.526 176.000 0.126 0.000 1.023 42 Q CA -0.797 55.117 55.803 0.186 0.000 0.720 42 Q CB 1.809 30.631 28.738 0.140 0.000 1.241 42 Q HN 0.360 nan 8.270 nan 0.000 0.483 43 L N 3.891 125.233 121.223 0.198 0.000 2.369 43 L HA 0.182 4.571 4.340 0.082 0.000 0.279 43 L C -0.174 176.897 176.870 0.335 0.000 1.108 43 L CA 0.165 55.121 54.840 0.193 0.000 0.852 43 L CB 0.273 42.503 42.059 0.285 0.000 1.169 43 L HN 0.497 nan 8.230 nan 0.000 0.452 44 D N 3.152 123.703 120.400 0.251 0.000 2.326 44 D HA 0.537 5.226 4.640 0.082 0.000 0.251 44 D C 1.055 177.410 176.300 0.093 0.000 1.023 44 D CA -0.082 54.047 54.000 0.215 0.000 0.966 44 D CB 1.164 42.010 40.800 0.077 0.000 1.156 44 D HN 0.574 nan 8.370 nan 0.000 0.494 45 A N 1.189 123.764 122.820 -0.409 0.000 1.927 45 A HA -0.179 4.190 4.320 0.082 0.000 0.220 45 A C 2.215 179.675 177.584 -0.207 0.000 1.185 45 A CA 2.601 54.167 52.037 -0.784 0.000 0.639 45 A CB -1.579 16.927 19.000 -0.823 0.000 0.820 45 A HN 0.760 nan 8.150 nan 0.000 0.451 46 A N -1.005 121.750 122.820 -0.109 0.000 1.930 46 A HA 0.192 4.562 4.320 0.082 0.000 0.217 46 A C 2.375 179.979 177.584 0.033 0.000 1.175 46 A CA 1.806 53.824 52.037 -0.032 0.000 0.627 46 A CB -1.186 17.795 19.000 -0.033 0.000 0.815 46 A HN 0.781 nan 8.150 nan 0.000 0.443 47 G N -1.940 106.902 108.800 0.070 0.000 2.421 47 G HA2 -0.115 3.895 3.960 0.082 0.000 0.217 47 G HA3 -0.115 3.895 3.960 0.082 0.000 0.217 47 G C 1.407 176.404 174.900 0.162 0.000 1.143 47 G CA 0.865 46.020 45.100 0.090 0.000 0.784 47 G HN 0.464 nan 8.290 nan 0.000 0.541 48 F N 0.623 120.634 119.950 0.102 0.000 2.259 48 F HA 0.034 4.628 4.527 0.111 0.000 0.298 48 F C 2.812 178.725 175.800 0.188 0.000 1.088 48 F CA 1.296 59.410 58.000 0.190 0.000 1.358 48 F CB 0.213 39.434 39.000 0.368 0.000 1.040 48 F HN 0.141 nan 8.300 nan 0.000 0.505 49 Q N 0.700 120.606 119.800 0.176 0.000 2.226 49 Q HA -0.188 4.201 4.340 0.082 0.000 0.204 49 Q C 1.920 177.983 176.000 0.104 0.000 0.975 49 Q CA 1.623 57.496 55.803 0.116 0.000 0.866 49 Q CB -0.065 28.707 28.738 0.056 0.000 0.915 49 Q HN 0.349 nan 8.270 nan 0.000 0.440 50 K N -0.493 119.945 120.400 0.065 0.000 2.076 50 K HA -0.005 4.364 4.320 0.082 0.000 0.204 50 K C 1.960 178.594 176.600 0.055 0.000 1.051 50 K CA 1.002 57.322 56.287 0.055 0.000 0.949 50 K CB -0.059 32.459 32.500 0.030 0.000 0.726 50 K HN 0.228 nan 8.250 nan 0.000 0.443 51 I N 0.366 120.926 120.570 -0.015 0.000 2.194 51 I HA -0.336 3.883 4.170 0.082 0.000 0.246 51 I C 2.001 178.093 176.117 -0.042 0.000 1.093 51 I CA 1.682 62.947 61.300 -0.058 0.000 1.355 51 I CB -0.293 37.527 38.000 -0.299 0.000 1.046 51 I HN 0.169 nan 8.210 nan 0.000 0.413 52 Y N 0.505 120.776 120.300 -0.047 0.000 2.206 52 Y HA -0.196 4.409 4.550 0.091 0.000 0.292 52 Y C 2.565 178.629 175.900 0.274 0.000 1.123 52 Y CA 1.285 59.456 58.100 0.118 0.000 1.142 52 Y CB -0.255 38.269 38.460 0.106 0.000 1.006 52 Y HN -0.075 nan 8.280 nan 0.000 0.518 53 K N 0.350 120.937 120.400 0.311 0.000 2.218 53 K HA -0.213 4.156 4.320 0.082 0.000 0.205 53 K C 1.901 178.592 176.600 0.152 0.000 1.046 53 K CA 1.339 57.758 56.287 0.220 0.000 0.933 53 K CB -0.126 32.448 32.500 0.123 0.000 0.728 53 K HN 0.257 nan 8.250 nan 0.000 0.454 54 Q N -0.563 119.324 119.800 0.145 0.000 1.975 54 Q HA -0.150 4.239 4.340 0.082 0.000 0.205 54 Q C 2.065 178.017 176.000 -0.080 0.000 0.990 54 Q CA 1.707 57.521 55.803 0.019 0.000 0.845 54 Q CB -0.580 28.169 28.738 0.019 0.000 0.913 54 Q HN 0.363 nan 8.270 nan 0.000 0.420 55 F N -0.739 119.043 119.950 -0.280 0.000 2.451 55 F HA -0.063 4.516 4.527 0.087 0.000 0.299 55 F C 0.672 175.949 175.800 -0.873 0.000 1.101 55 F CA 0.479 58.111 58.000 -0.613 0.000 1.436 55 F CB -0.058 38.416 39.000 -0.876 0.000 1.074 55 F HN -0.063 nan 8.300 nan 0.000 0.553 56 F N 0.212 120.291 119.950 0.216 0.000 2.593 56 F HA 0.330 4.906 4.527 0.081 0.000 0.336 56 F C -1.746 174.083 175.800 0.048 0.000 1.491 56 F CA -2.466 55.632 58.000 0.164 0.000 1.114 56 F CB 0.152 39.284 39.000 0.220 0.000 1.468 56 F HN -0.258 nan 8.300 nan 0.000 0.579 57 P HA -0.130 nan 4.420 nan 0.000 0.225 57 P C 1.308 178.501 177.300 -0.178 0.000 1.148 57 P CA 1.313 64.300 63.100 -0.188 0.000 0.779 57 P CB 0.059 31.510 31.700 -0.415 0.000 0.780 58 F N 0.357 120.392 119.950 0.142 0.000 2.416 58 F HA 0.228 4.804 4.527 0.082 0.000 0.296 58 F C 2.059 177.925 175.800 0.109 0.000 1.099 58 F CA 0.698 58.766 58.000 0.113 0.000 1.427 58 F CB -0.942 38.124 39.000 0.109 0.000 1.079 58 F HN -0.067 nan 8.300 nan 0.000 0.536 59 G N -1.291 107.691 108.800 0.303 0.000 3.016 59 G HA2 0.344 4.353 3.960 0.082 0.000 0.270 59 G HA3 0.344 4.353 3.960 0.082 0.000 0.270 59 G C -1.547 173.441 174.900 0.148 0.000 1.352 59 G CA -0.338 44.876 45.100 0.190 0.000 1.060 59 G HN -0.081 nan 8.290 nan 0.000 0.538 60 D N 0.064 120.525 120.400 0.101 0.000 2.493 60 D HA 0.345 5.034 4.640 0.082 0.000 0.235 60 D C -1.414 174.929 176.300 0.072 0.000 1.117 60 D CA -2.188 51.861 54.000 0.082 0.000 0.930 60 D CB 1.463 42.298 40.800 0.058 0.000 1.010 60 D HN 0.021 nan 8.370 nan 0.000 0.514 61 P HA -0.022 nan 4.420 nan 0.000 0.247 61 P C 1.013 178.341 177.300 0.047 0.000 1.225 61 P CA 0.203 63.362 63.100 0.098 0.000 0.768 61 P CB 0.322 32.170 31.700 0.247 0.000 1.020 62 T N 0.563 115.131 114.554 0.023 0.000 2.635 62 T HA -0.193 4.206 4.350 0.082 0.000 0.267 62 T C 1.844 176.473 174.700 -0.118 0.000 1.040 62 T CA 1.714 63.792 62.100 -0.036 0.000 1.156 62 T CB -0.320 68.525 68.868 -0.038 0.000 0.863 62 T HN 0.245 nan 8.240 nan 0.000 0.430 63 K N -0.300 120.031 120.400 -0.115 0.000 2.057 63 K HA -0.016 4.353 4.320 0.082 0.000 0.206 63 K C 2.017 178.428 176.600 -0.316 0.000 1.050 63 K CA 1.004 57.128 56.287 -0.272 0.000 0.935 63 K CB -0.243 32.168 32.500 -0.149 0.000 0.715 63 K HN 0.270 nan 8.250 nan 0.000 0.439 64 F N 0.923 120.772 119.950 -0.167 0.000 2.163 64 F HA -0.007 4.584 4.527 0.107 0.000 0.297 64 F C 1.899 177.571 175.800 -0.214 0.000 1.094 64 F CA 1.167 59.131 58.000 -0.059 0.000 1.290 64 F CB -0.397 38.544 39.000 -0.100 0.000 1.017 64 F HN 0.040 nan 8.300 nan 0.000 0.483 65 A N -0.734 121.868 122.820 -0.362 0.000 1.933 65 A HA -0.165 4.204 4.320 0.082 0.000 0.218 65 A C 2.196 179.716 177.584 -0.106 0.000 1.175 65 A CA 2.203 53.958 52.037 -0.469 0.000 0.628 65 A CB -1.395 17.456 19.000 -0.249 0.000 0.814 65 A HN 0.408 nan 8.150 nan 0.000 0.444 66 T N -0.604 113.830 114.554 -0.199 0.000 2.821 66 T HA -0.071 4.329 4.350 0.082 0.000 0.267 66 T C 1.443 176.057 174.700 -0.143 0.000 1.046 66 T CA 1.412 63.394 62.100 -0.198 0.000 1.139 66 T CB -0.386 68.264 68.868 -0.364 0.000 0.871 66 T HN 0.407 nan 8.240 nan 0.000 0.454 67 F N 0.903 120.736 119.950 -0.195 0.000 2.186 67 F HA -0.013 4.553 4.527 0.064 0.000 0.299 67 F C 2.409 178.040 175.800 -0.282 0.000 1.090 67 F CA 0.062 57.913 58.000 -0.247 0.000 1.307 67 F CB -1.050 37.756 39.000 -0.323 0.000 1.019 67 F HN -0.007 nan 8.300 nan 0.000 0.489 68 V N -0.757 119.058 119.914 -0.165 0.000 2.488 68 V HA -0.256 3.913 4.120 0.082 0.000 0.246 68 V C 2.182 178.275 176.094 -0.003 0.000 1.046 68 V CA 1.306 63.581 62.300 -0.042 0.000 1.053 68 V CB -0.845 30.982 31.823 0.005 0.000 0.679 68 V HN 0.283 nan 8.190 nan 0.000 0.458 69 F N 2.295 122.055 119.950 -0.317 0.000 2.126 69 F HA -0.209 4.290 4.527 -0.046 0.000 0.299 69 F C 2.235 177.881 175.800 -0.257 0.000 1.096 69 F CA 1.953 59.553 58.000 -0.666 0.000 1.255 69 F CB -0.407 38.254 39.000 -0.566 0.000 0.997 69 F HN 0.206 nan 8.300 nan 0.000 0.479 70 N N 0.408 119.157 118.700 0.083 0.000 2.223 70 N HA -0.144 4.645 4.740 0.082 0.000 0.185 70 N C 1.979 177.430 175.510 -0.099 0.000 1.016 70 N CA 1.631 54.697 53.050 0.027 0.000 0.863 70 N CB -0.629 37.905 38.487 0.079 0.000 0.983 70 N HN 0.297 nan 8.380 nan 0.000 0.429 71 V N 0.210 120.058 119.914 -0.111 0.000 2.488 71 V HA -0.094 4.075 4.120 0.082 0.000 0.246 71 V C 1.820 177.880 176.094 -0.057 0.000 1.046 71 V CA 0.936 63.120 62.300 -0.194 0.000 1.053 71 V CB -0.607 30.922 31.823 -0.490 0.000 0.679 71 V HN 0.055 nan 8.190 nan 0.000 0.458 72 F N 0.723 120.555 119.950 -0.196 0.000 2.134 72 F HA -0.105 4.463 4.527 0.069 0.000 0.299 72 F C 1.501 177.134 175.800 -0.279 0.000 1.097 72 F CA 1.424 59.313 58.000 -0.186 0.000 1.264 72 F CB -0.316 38.472 39.000 -0.353 0.000 1.001 72 F HN 0.169 nan 8.300 nan 0.000 0.479 73 D N 0.692 120.936 120.400 -0.259 0.000 2.597 73 D HA -0.058 4.631 4.640 0.082 0.000 0.228 73 D C 1.587 177.809 176.300 -0.129 0.000 1.120 73 D CA 0.214 54.055 54.000 -0.264 0.000 1.083 73 D CB -0.246 40.320 40.800 -0.390 0.000 1.116 73 D HN 0.157 nan 8.370 nan 0.000 0.487 74 E N 2.028 122.170 120.200 -0.098 0.000 2.204 74 E HA -0.196 4.204 4.350 0.082 0.000 0.195 74 E C 0.996 177.565 176.600 -0.052 0.000 0.990 74 E CA 0.728 57.081 56.400 -0.077 0.000 0.821 74 E CB 0.159 29.815 29.700 -0.073 0.000 0.750 74 E HN 0.583 nan 8.360 nan 0.000 0.477 75 N N 0.659 119.337 118.700 -0.036 0.000 2.336 75 N HA -0.076 4.713 4.740 0.082 0.000 0.189 75 N C -0.109 175.400 175.510 -0.001 0.000 1.113 75 N CA 0.094 53.136 53.050 -0.014 0.000 0.858 75 N CB 0.046 38.533 38.487 -0.001 0.000 0.970 75 N HN -0.068 nan 8.380 nan 0.000 0.471 76 K N 1.082 121.479 120.400 -0.005 0.000 3.078 76 K HA -0.177 4.192 4.320 0.082 0.000 0.261 76 K C -0.249 176.380 176.600 0.049 0.000 0.947 76 K CA 1.232 57.533 56.287 0.024 0.000 0.702 76 K CB -1.489 31.019 32.500 0.014 0.000 1.318 76 K HN 0.630 nan 8.250 nan 0.000 0.473 77 D N -0.566 119.869 120.400 0.058 0.000 2.349 77 D HA 0.081 4.771 4.640 0.082 0.000 0.214 77 D C 1.140 177.504 176.300 0.107 0.000 1.063 77 D CA 0.770 54.811 54.000 0.068 0.000 0.847 77 D CB 0.175 41.011 40.800 0.060 0.000 0.933 77 D HN 0.435 nan 8.370 nan 0.000 0.513 78 G N 0.512 109.413 108.800 0.168 0.000 2.141 78 G HA2 -0.274 3.735 3.960 0.082 0.000 0.242 78 G HA3 -0.274 3.735 3.960 0.082 0.000 0.242 78 G C 0.081 175.200 174.900 0.365 0.000 0.982 78 G CA -0.007 45.248 45.100 0.259 0.000 0.662 78 G HN 0.521 nan 8.290 nan 0.000 0.527 79 R N -0.942 119.734 120.500 0.294 0.000 2.651 79 R HA 0.632 5.021 4.340 0.082 0.000 0.278 79 R C -0.672 175.723 176.300 0.158 0.000 1.010 79 R CA -1.008 55.267 56.100 0.293 0.000 0.896 79 R CB 1.704 32.122 30.300 0.197 0.000 1.211 79 R HN 0.143 nan 8.270 nan 0.000 0.456 80 I N 3.111 123.784 120.570 0.172 0.000 2.297 80 I HA 0.108 4.328 4.170 0.082 0.000 0.291 80 I C 0.616 176.931 176.117 0.329 0.000 1.033 80 I CA -0.242 61.138 61.300 0.133 0.000 1.253 80 I CB 0.993 39.072 38.000 0.132 0.000 1.396 80 I HN 0.603 nan 8.210 nan 0.000 0.476 81 E N 5.534 125.877 120.200 0.239 0.000 2.314 81 E HA 0.130 4.529 4.350 0.082 0.000 0.262 81 E C 0.629 177.309 176.600 0.132 0.000 1.093 81 E CA -0.621 55.943 56.400 0.272 0.000 0.908 81 E CB 1.004 30.808 29.700 0.175 0.000 1.091 81 E HN 0.490 nan 8.360 nan 0.000 0.425 82 F N 2.146 121.983 119.950 -0.188 0.000 2.091 82 F HA -0.279 4.298 4.527 0.083 0.000 0.299 82 F C 2.400 178.117 175.800 -0.138 0.000 1.103 82 F CA 2.329 60.017 58.000 -0.520 0.000 1.228 82 F CB -0.525 38.271 39.000 -0.339 0.000 0.984 82 F HN 0.637 nan 8.300 nan 0.000 0.477 83 S N -0.371 115.234 115.700 -0.159 0.000 2.374 83 S HA -0.283 4.236 4.470 0.082 0.000 0.227 83 S C 1.852 176.315 174.600 -0.228 0.000 1.037 83 S CA 1.672 59.749 58.200 -0.205 0.000 1.024 83 S CB -0.941 62.224 63.200 -0.058 0.000 0.861 83 S HN 0.663 nan 8.310 nan 0.000 0.456 84 E N 0.303 120.427 120.200 -0.128 0.000 2.072 84 E HA 0.008 4.407 4.350 0.082 0.000 0.190 84 E C 1.768 178.282 176.600 -0.143 0.000 0.982 84 E CA 1.103 57.435 56.400 -0.114 0.000 0.803 84 E CB -0.325 29.353 29.700 -0.037 0.000 0.755 84 E HN 0.646 nan 8.360 nan 0.000 0.453 85 F N 1.350 121.156 119.950 -0.239 0.000 2.069 85 F HA -0.223 4.348 4.527 0.074 0.000 0.298 85 F C 2.159 177.731 175.800 -0.379 0.000 1.113 85 F CA 1.147 59.061 58.000 -0.143 0.000 1.214 85 F CB -0.137 38.792 39.000 -0.119 0.000 0.978 85 F HN -0.046 nan 8.300 nan 0.000 0.474 86 I N 0.716 120.940 120.570 -0.577 0.000 2.315 86 I HA -0.255 3.965 4.170 0.082 0.000 0.248 86 I C 2.263 178.159 176.117 -0.368 0.000 1.117 86 I CA 1.574 62.505 61.300 -0.614 0.000 1.404 86 I CB -0.687 36.850 38.000 -0.771 0.000 1.071 86 I HN 0.305 nan 8.210 nan 0.000 0.419 87 Q N -0.161 119.431 119.800 -0.347 0.000 2.119 87 Q HA -0.111 4.278 4.340 0.082 0.000 0.201 87 Q C 2.313 178.093 176.000 -0.365 0.000 0.972 87 Q CA 1.554 57.193 55.803 -0.273 0.000 0.847 87 Q CB -0.318 28.292 28.738 -0.213 0.000 0.903 87 Q HN 0.628 nan 8.270 nan 0.000 0.433 88 A N 0.762 123.257 122.820 -0.543 0.000 1.930 88 A HA -0.117 4.252 4.320 0.082 0.000 0.217 88 A C 2.017 179.118 177.584 -0.805 0.000 1.175 88 A CA 0.887 52.436 52.037 -0.812 0.000 0.627 88 A CB -0.528 17.469 19.000 -1.671 0.000 0.815 88 A HN 0.269 nan 8.150 nan 0.000 0.443 89 L N -0.719 120.090 121.223 -0.690 0.000 2.093 89 L HA -0.142 4.247 4.340 0.082 0.000 0.208 89 L C 2.919 179.585 176.870 -0.341 0.000 1.085 89 L CA 1.435 55.956 54.840 -0.531 0.000 0.755 89 L CB -0.499 41.135 42.059 -0.708 0.000 0.904 89 L HN 0.541 nan 8.230 nan 0.000 0.435 90 S N 0.140 115.678 115.700 -0.270 0.000 2.351 90 S HA -0.168 4.351 4.470 0.082 0.000 0.220 90 S C 2.011 176.438 174.600 -0.288 0.000 1.035 90 S CA 1.826 59.812 58.200 -0.356 0.000 1.031 90 S CB -0.303 62.723 63.200 -0.291 0.000 0.928 90 S HN 0.314 nan 8.310 nan 0.000 0.433 91 V N 1.111 120.847 119.914 -0.297 0.000 2.295 91 V HA -0.073 4.097 4.120 0.082 0.000 0.246 91 V C 2.713 178.591 176.094 -0.360 0.000 1.049 91 V CA 2.259 64.410 62.300 -0.248 0.000 1.024 91 V CB -2.331 29.345 31.823 -0.244 0.000 0.648 91 V HN 0.763 nan 8.190 nan 0.000 0.447 92 T N -2.292 111.911 114.554 -0.585 0.000 2.915 92 T HA -0.139 4.261 4.350 0.082 0.000 0.269 92 T C 1.979 176.493 174.700 -0.310 0.000 1.071 92 T CA 1.829 63.604 62.100 -0.542 0.000 1.132 92 T CB -0.315 68.110 68.868 -0.738 0.000 0.878 92 T HN 0.594 nan 8.240 nan 0.000 0.479 93 S N 0.340 115.858 115.700 -0.303 0.000 2.497 93 S HA 0.252 4.771 4.470 0.082 0.000 0.218 93 S C 1.809 176.181 174.600 -0.381 0.000 1.023 93 S CA -0.373 57.671 58.200 -0.260 0.000 0.913 93 S CB -0.054 63.027 63.200 -0.197 0.000 0.800 93 S HN 0.554 nan 8.310 nan 0.000 0.505 94 R N 0.201 120.444 120.500 -0.429 0.000 2.541 94 R HA 0.262 4.652 4.340 0.082 0.000 0.332 94 R C 0.897 176.947 176.300 -0.417 0.000 0.951 94 R CA 0.124 55.876 56.100 -0.579 0.000 1.136 94 R CB 0.770 30.584 30.300 -0.811 0.000 1.449 94 R HN 0.307 nan 8.270 nan 0.000 0.531 95 G N 1.238 109.913 108.800 -0.209 0.000 2.667 95 G HA2 0.120 4.129 3.960 0.082 0.000 0.250 95 G HA3 0.120 4.129 3.960 0.082 0.000 0.250 95 G C 0.436 175.273 174.900 -0.104 0.000 1.212 95 G CA -0.206 44.850 45.100 -0.074 0.000 0.874 95 G HN 0.123 nan 8.290 nan 0.000 0.561 96 T N -1.006 113.527 114.554 -0.035 0.000 2.766 96 T HA 0.115 4.514 4.350 0.082 0.000 0.295 96 T C 1.631 176.336 174.700 0.008 0.000 1.024 96 T CA -0.181 61.905 62.100 -0.024 0.000 1.018 96 T CB 0.792 69.667 68.868 0.013 0.000 1.002 96 T HN 0.407 nan 8.240 nan 0.000 0.532 97 L N 0.591 121.819 121.223 0.008 0.000 2.042 97 L HA -0.055 4.335 4.340 0.082 0.000 0.210 97 L C 1.969 178.866 176.870 0.044 0.000 1.076 97 L CA 1.991 56.844 54.840 0.022 0.000 0.749 97 L CB -1.221 40.842 42.059 0.007 0.000 0.893 97 L HN 0.689 nan 8.230 nan 0.000 0.432 98 D N -0.397 120.025 120.400 0.037 0.000 2.144 98 D HA -0.178 4.511 4.640 0.082 0.000 0.199 98 D C 2.108 178.455 176.300 0.079 0.000 0.984 98 D CA 1.368 55.396 54.000 0.048 0.000 0.834 98 D CB 0.029 40.846 40.800 0.030 0.000 0.955 98 D HN 0.561 nan 8.370 nan 0.000 0.465 99 E N 0.508 120.757 120.200 0.082 0.000 2.072 99 E HA -0.082 4.318 4.350 0.082 0.000 0.190 99 E C 2.006 178.697 176.600 0.152 0.000 0.982 99 E CA 0.675 57.140 56.400 0.107 0.000 0.803 99 E CB 0.131 29.895 29.700 0.108 0.000 0.755 99 E HN 0.222 nan 8.360 nan 0.000 0.453 100 K N 0.527 121.003 120.400 0.127 0.000 2.148 100 K HA -0.097 4.272 4.320 0.082 0.000 0.204 100 K C 2.179 178.955 176.600 0.294 0.000 1.050 100 K CA 0.755 57.146 56.287 0.174 0.000 0.942 100 K CB -0.076 32.482 32.500 0.097 0.000 0.724 100 K HN 0.143 nan 8.250 nan 0.000 0.446 101 L N 0.549 121.920 121.223 0.246 0.000 2.093 101 L HA -0.141 4.248 4.340 0.082 0.000 0.208 101 L C 2.517 179.640 176.870 0.422 0.000 1.085 101 L CA 1.139 56.189 54.840 0.350 0.000 0.755 101 L CB -0.263 41.923 42.059 0.212 0.000 0.904 101 L HN 0.129 nan 8.230 nan 0.000 0.435 102 R N -1.331 119.333 120.500 0.274 0.000 2.115 102 R HA -0.201 4.189 4.340 0.082 0.000 0.230 102 R C 2.076 178.524 176.300 0.246 0.000 1.111 102 R CA 1.619 57.843 56.100 0.206 0.000 0.976 102 R CB -0.335 30.031 30.300 0.110 0.000 0.870 102 R HN 0.389 nan 8.270 nan 0.000 0.445 103 W N 1.043 122.413 121.300 0.118 0.000 2.381 103 W HA -0.117 4.598 4.660 0.092 0.000 0.301 103 W C 2.220 178.813 176.519 0.125 0.000 1.205 103 W CA 1.761 59.153 57.345 0.079 0.000 1.285 103 W CB -0.178 29.304 29.460 0.036 0.000 1.133 103 W HN 0.071 nan 8.180 nan 0.000 0.521 104 A N -0.546 122.572 122.820 0.497 0.000 1.933 104 A HA -0.205 4.165 4.320 0.082 0.000 0.218 104 A C 1.865 179.576 177.584 0.211 0.000 1.175 104 A CA 1.516 53.834 52.037 0.469 0.000 0.628 104 A CB -1.397 18.041 19.000 0.729 0.000 0.814 104 A HN 0.444 nan 8.150 nan 0.000 0.444 105 F N 0.772 120.675 119.950 -0.079 0.000 2.134 105 F HA -0.132 4.447 4.527 0.088 0.000 0.299 105 F C 2.177 177.792 175.800 -0.307 0.000 1.097 105 F CA 2.019 59.735 58.000 -0.473 0.000 1.264 105 F CB -0.091 38.680 39.000 -0.382 0.000 1.001 105 F HN 0.111 nan 8.300 nan 0.000 0.479 106 K N -0.161 120.163 120.400 -0.127 0.000 2.103 106 K HA -0.202 4.167 4.320 0.082 0.000 0.207 106 K C 1.968 178.307 176.600 -0.435 0.000 1.048 106 K CA 1.564 57.681 56.287 -0.284 0.000 0.930 106 K CB -0.621 31.670 32.500 -0.349 0.000 0.716 106 K HN 0.288 nan 8.250 nan 0.000 0.444 107 L N 0.182 121.091 121.223 -0.522 0.000 2.017 107 L HA -0.182 4.208 4.340 0.082 0.000 0.208 107 L C 1.926 178.466 176.870 -0.550 0.000 1.073 107 L CA 1.740 56.241 54.840 -0.564 0.000 0.745 107 L CB -0.484 41.238 42.059 -0.561 0.000 0.894 107 L HN 0.119 nan 8.230 nan 0.000 0.432 108 Y N -1.089 118.955 120.300 -0.427 0.000 2.395 108 Y HA -0.052 4.554 4.550 0.093 0.000 0.293 108 Y C 0.975 176.575 175.900 -0.499 0.000 1.123 108 Y CA 0.822 58.658 58.100 -0.440 0.000 1.227 108 Y CB -0.174 38.024 38.460 -0.436 0.000 1.012 108 Y HN 0.197 nan 8.280 nan 0.000 0.552 109 D N 0.788 120.890 120.400 -0.497 0.000 2.551 109 D HA 0.040 4.729 4.640 0.082 0.000 0.223 109 D C 1.090 177.220 176.300 -0.284 0.000 1.144 109 D CA 0.198 53.919 54.000 -0.465 0.000 1.025 109 D CB -0.221 40.187 40.800 -0.653 0.000 1.085 109 D HN 0.236 nan 8.370 nan 0.000 0.506 110 L N 1.365 122.449 121.223 -0.231 0.000 2.021 110 L HA -0.214 4.175 4.340 0.082 0.000 0.215 110 L C 1.651 178.463 176.870 -0.097 0.000 1.074 110 L CA 1.592 56.332 54.840 -0.166 0.000 0.760 110 L CB -0.384 41.590 42.059 -0.141 0.000 0.889 110 L HN 0.388 nan 8.230 nan 0.000 0.433 111 D N -2.013 118.341 120.400 -0.076 0.000 2.325 111 D HA -0.076 4.613 4.640 0.082 0.000 0.225 111 D C 0.586 176.861 176.300 -0.041 0.000 1.096 111 D CA -0.129 53.846 54.000 -0.041 0.000 0.844 111 D CB -0.586 40.204 40.800 -0.016 0.000 0.925 111 D HN 0.198 nan 8.370 nan 0.000 0.513 112 N N 1.133 119.790 118.700 -0.072 0.000 2.721 112 N HA -0.206 4.583 4.740 0.082 0.000 0.249 112 N C -0.083 175.416 175.510 -0.018 0.000 1.072 112 N CA 1.091 54.106 53.050 -0.057 0.000 0.710 112 N CB -1.144 37.312 38.487 -0.051 0.000 0.993 112 N HN 0.558 nan 8.380 nan 0.000 0.547 113 D N -1.542 118.859 120.400 0.002 0.000 2.349 113 D HA 0.229 4.918 4.640 0.082 0.000 0.214 113 D C 1.412 177.721 176.300 0.016 0.000 1.063 113 D CA 0.832 54.860 54.000 0.047 0.000 0.847 113 D CB -0.416 40.448 40.800 0.108 0.000 0.933 113 D HN 0.523 nan 8.370 nan 0.000 0.513 114 G N -0.377 108.418 108.800 -0.007 0.000 2.157 114 G HA2 -0.239 3.770 3.960 0.082 0.000 0.239 114 G HA3 -0.239 3.770 3.960 0.082 0.000 0.239 114 G C -0.420 174.369 174.900 -0.186 0.000 0.982 114 G CA 0.191 45.248 45.100 -0.072 0.000 0.650 114 G HN 0.367 nan 8.290 nan 0.000 0.527 115 Y N -0.811 119.575 120.300 0.144 0.000 2.492 115 Y HA 0.680 5.278 4.550 0.080 0.000 0.346 115 Y C 0.336 176.194 175.900 -0.069 0.000 0.997 115 Y CA -1.235 56.941 58.100 0.126 0.000 1.025 115 Y CB 1.524 40.036 38.460 0.087 0.000 1.263 115 Y HN 0.075 nan 8.280 nan 0.000 0.454 116 I N 3.187 123.796 120.570 0.065 0.000 2.307 116 I HA 0.276 4.496 4.170 0.082 0.000 0.289 116 I C 0.187 176.421 176.117 0.196 0.000 1.021 116 I CA -0.518 60.750 61.300 -0.052 0.000 1.224 116 I CB 1.140 39.020 38.000 -0.201 0.000 1.376 116 I HN 0.688 nan 8.210 nan 0.000 0.470 117 T N 2.106 116.741 114.554 0.136 0.000 2.849 117 T HA 0.251 4.651 4.350 0.082 0.000 0.284 117 T C 1.192 175.938 174.700 0.077 0.000 1.004 117 T CA -0.601 61.570 62.100 0.118 0.000 1.021 117 T CB 1.553 70.425 68.868 0.006 0.000 1.013 117 T HN 0.640 nan 8.240 nan 0.000 0.527 118 R N 0.748 121.090 120.500 -0.265 0.000 2.103 118 R HA -0.173 4.216 4.340 0.082 0.000 0.242 118 R C 1.921 178.090 176.300 -0.219 0.000 1.142 118 R CA 1.876 57.608 56.100 -0.613 0.000 0.960 118 R CB -0.395 29.428 30.300 -0.794 0.000 0.858 118 R HN 0.659 nan 8.270 nan 0.000 0.439 119 N N 0.614 119.228 118.700 -0.142 0.000 2.188 119 N HA -0.145 4.644 4.740 0.082 0.000 0.184 119 N C 1.447 176.933 175.510 -0.040 0.000 1.018 119 N CA 1.349 54.351 53.050 -0.079 0.000 0.858 119 N CB -0.096 38.353 38.487 -0.063 0.000 0.989 119 N HN 0.428 nan 8.380 nan 0.000 0.426 120 E N 0.498 120.681 120.200 -0.029 0.000 2.077 120 E HA -0.138 4.261 4.350 0.082 0.000 0.193 120 E C 1.929 178.533 176.600 0.006 0.000 0.989 120 E CA 0.763 57.137 56.400 -0.042 0.000 0.800 120 E CB -0.080 29.586 29.700 -0.056 0.000 0.746 120 E HN 0.287 nan 8.360 nan 0.000 0.452 121 M N 0.641 120.299 119.600 0.098 0.000 2.159 121 M HA -0.153 4.376 4.480 0.082 0.000 0.263 121 M C 2.218 178.601 176.300 0.139 0.000 1.063 121 M CA 0.986 56.411 55.300 0.207 0.000 1.110 121 M CB 0.067 32.834 32.600 0.279 0.000 1.374 121 M HN 0.143 nan 8.290 nan 0.000 0.411 122 L N 0.737 121.988 121.223 0.047 0.000 2.046 122 L HA -0.228 4.162 4.340 0.082 0.000 0.208 122 L C 1.664 178.548 176.870 0.023 0.000 1.077 122 L CA 2.016 56.861 54.840 0.009 0.000 0.747 122 L CB -0.869 41.167 42.059 -0.039 0.000 0.896 122 L HN 0.282 nan 8.230 nan 0.000 0.432 123 D N -0.234 120.174 120.400 0.013 0.000 2.104 123 D HA -0.199 4.491 4.640 0.082 0.000 0.194 123 D C 2.281 178.617 176.300 0.060 0.000 0.994 123 D CA 1.597 55.627 54.000 0.050 0.000 0.830 123 D CB -0.080 40.733 40.800 0.023 0.000 0.959 123 D HN 0.306 nan 8.370 nan 0.000 0.452 124 I N 0.697 121.207 120.570 -0.100 0.000 2.202 124 I HA -0.172 4.047 4.170 0.082 0.000 0.242 124 I C 2.591 178.813 176.117 0.175 0.000 1.091 124 I CA 0.645 61.901 61.300 -0.074 0.000 1.368 124 I CB -1.121 36.748 38.000 -0.218 0.000 1.058 124 I HN -0.081 nan 8.210 nan 0.000 0.410 125 V N 1.378 121.402 119.914 0.183 0.000 2.343 125 V HA -0.302 3.868 4.120 0.082 0.000 0.247 125 V C 2.362 178.515 176.094 0.098 0.000 1.051 125 V CA 2.266 64.666 62.300 0.168 0.000 1.036 125 V CB -0.782 31.103 31.823 0.105 0.000 0.654 125 V HN 0.382 nan 8.190 nan 0.000 0.451 126 D N 0.291 120.713 120.400 0.037 0.000 2.123 126 D HA -0.161 4.528 4.640 0.082 0.000 0.196 126 D C 2.101 178.487 176.300 0.144 0.000 0.992 126 D CA 1.536 55.554 54.000 0.031 0.000 0.833 126 D CB -0.149 40.668 40.800 0.028 0.000 0.954 126 D HN 0.376 nan 8.370 nan 0.000 0.455 127 A N 0.160 123.110 122.820 0.217 0.000 1.902 127 A HA -0.126 4.243 4.320 0.082 0.000 0.217 127 A C 2.450 180.122 177.584 0.146 0.000 1.181 127 A CA 1.326 53.519 52.037 0.259 0.000 0.623 127 A CB -0.827 18.484 19.000 0.518 0.000 0.818 127 A HN 0.399 nan 8.150 nan 0.000 0.443 128 I N -2.029 118.593 120.570 0.086 0.000 2.226 128 I HA -0.269 3.950 4.170 0.082 0.000 0.245 128 I C 2.382 178.497 176.117 -0.004 0.000 1.100 128 I CA 1.365 62.575 61.300 -0.149 0.000 1.374 128 I CB -0.402 37.529 38.000 -0.115 0.000 1.057 128 I HN 0.358 nan 8.210 nan 0.000 0.413 129 Y N 1.094 121.355 120.300 -0.064 0.000 2.200 129 Y HA -0.230 4.368 4.550 0.080 0.000 0.290 129 Y C 2.738 178.619 175.900 -0.032 0.000 1.137 129 Y CA 1.195 59.273 58.100 -0.037 0.000 1.163 129 Y CB -0.732 37.728 38.460 0.000 0.000 0.988 129 Y HN 0.195 nan 8.280 nan 0.000 0.518 130 Q N -0.630 119.258 119.800 0.146 0.000 2.135 130 Q HA -0.258 4.131 4.340 0.082 0.000 0.204 130 Q C 2.405 178.426 176.000 0.034 0.000 0.981 130 Q CA 1.946 57.801 55.803 0.086 0.000 0.856 130 Q CB -0.297 28.491 28.738 0.082 0.000 0.902 130 Q HN 0.577 nan 8.270 nan 0.000 0.425 131 M N 0.158 119.734 119.600 -0.039 0.000 2.099 131 M HA -0.075 4.455 4.480 0.082 0.000 0.262 131 M C 0.874 177.068 176.300 -0.176 0.000 1.067 131 M CA 0.965 56.173 55.300 -0.153 0.000 1.124 131 M CB 0.047 32.425 32.600 -0.370 0.000 1.353 131 M HN -0.082 nan 8.290 nan 0.000 0.410 139 P HA 0.186 nan 4.420 nan 0.000 0.268 139 P C 0.557 177.879 177.300 0.036 0.000 1.205 139 P CA -0.198 62.915 63.100 0.023 0.000 0.771 139 P CB 0.724 32.437 31.700 0.023 0.000 0.858 140 E N 2.161 122.380 120.200 0.031 0.000 2.114 140 E HA -0.300 4.099 4.350 0.082 0.000 0.199 140 E C 1.364 177.990 176.600 0.043 0.000 1.008 140 E CA 1.635 58.056 56.400 0.036 0.000 0.810 140 E CB 0.091 29.807 29.700 0.026 0.000 0.739 140 E HN 0.682 nan 8.360 nan 0.000 0.456 141 E N 0.149 120.373 120.200 0.040 0.000 2.472 141 E HA -0.186 4.213 4.350 0.082 0.000 0.200 141 E C 0.880 177.516 176.600 0.061 0.000 1.046 141 E CA 1.215 57.641 56.400 0.043 0.000 0.871 141 E CB -0.108 29.613 29.700 0.035 0.000 0.806 141 E HN 0.473 nan 8.360 nan 0.000 0.533 142 E N 0.824 121.073 120.200 0.081 0.000 2.876 142 E HA 0.028 4.428 4.350 0.082 0.000 0.208 142 E C 0.399 177.121 176.600 0.203 0.000 0.981 142 E CA -0.178 56.300 56.400 0.131 0.000 1.174 142 E CB -0.136 29.639 29.700 0.126 0.000 1.047 142 E HN 0.171 nan 8.360 nan 0.000 0.477 143 N N 1.693 120.485 118.700 0.153 0.000 2.521 143 N HA -0.066 4.723 4.740 0.082 0.000 0.188 143 N C 0.002 175.658 175.510 0.244 0.000 1.146 143 N CA 0.771 53.933 53.050 0.188 0.000 0.893 143 N CB 0.169 38.716 38.487 0.101 0.000 0.975 143 N HN 0.248 nan 8.380 nan 0.000 0.451 144 T N -4.935 109.718 114.554 0.164 0.000 2.900 144 T HA 0.402 4.801 4.350 0.082 0.000 0.303 144 T C -2.452 172.055 174.700 -0.322 0.000 1.142 144 T CA -1.595 60.489 62.100 -0.028 0.000 1.007 144 T CB 2.839 71.686 68.868 -0.035 0.000 1.156 144 T HN -0.325 nan 8.240 nan 0.000 0.490 145 P HA -0.085 nan 4.420 nan 0.000 0.216 145 P C 1.011 178.143 177.300 -0.281 0.000 1.150 145 P CA 1.268 63.937 63.100 -0.719 0.000 0.837 145 P CB 0.196 31.556 31.700 -0.566 0.000 0.786 146 E N 0.523 120.617 120.200 -0.177 0.000 2.085 146 E HA -0.167 4.233 4.350 0.082 0.000 0.194 146 E C 2.024 178.591 176.600 -0.054 0.000 0.994 146 E CA 1.388 57.731 56.400 -0.094 0.000 0.801 146 E CB -0.670 28.987 29.700 -0.071 0.000 0.743 146 E HN 0.339 nan 8.360 nan 0.000 0.453 147 K N 0.018 120.393 120.400 -0.042 0.000 2.097 147 K HA -0.098 4.271 4.320 0.082 0.000 0.205 147 K C 2.204 178.822 176.600 0.030 0.000 1.050 147 K CA 1.082 57.372 56.287 0.005 0.000 0.938 147 K CB -0.045 32.471 32.500 0.027 0.000 0.718 147 K HN -0.105 nan 8.250 nan 0.000 0.442 148 R N 1.336 121.851 120.500 0.026 0.000 2.066 148 R HA -0.081 4.308 4.340 0.082 0.000 0.232 148 R C 1.899 178.247 176.300 0.079 0.000 1.131 148 R CA 1.371 57.516 56.100 0.075 0.000 0.955 148 R CB -0.794 29.576 30.300 0.117 0.000 0.851 148 R HN -0.041 nan 8.270 nan 0.000 0.432 149 V N 1.332 121.281 119.914 0.058 0.000 2.407 149 V HA -0.223 3.947 4.120 0.082 0.000 0.248 149 V C 1.638 177.840 176.094 0.179 0.000 1.055 149 V CA 2.236 64.613 62.300 0.129 0.000 1.049 149 V CB -0.608 31.248 31.823 0.056 0.000 0.662 149 V HN 0.326 nan 8.190 nan 0.000 0.455 150 D N -0.278 120.173 120.400 0.085 0.000 2.117 150 D HA -0.162 4.527 4.640 0.082 0.000 0.197 150 D C 2.314 178.687 176.300 0.123 0.000 0.987 150 D CA 1.177 55.230 54.000 0.089 0.000 0.829 150 D CB -0.241 40.580 40.800 0.035 0.000 0.961 150 D HN 0.268 nan 8.370 nan 0.000 0.460 151 R N 0.738 121.294 120.500 0.093 0.000 2.081 151 R HA -0.061 4.328 4.340 0.082 0.000 0.235 151 R C 2.001 178.344 176.300 0.072 0.000 1.131 151 R CA 0.909 57.052 56.100 0.073 0.000 0.960 151 R CB -0.688 29.646 30.300 0.057 0.000 0.856 151 R HN 0.075 nan 8.270 nan 0.000 0.436 152 I N 0.239 120.862 120.570 0.088 0.000 2.179 152 I HA -0.227 3.992 4.170 0.082 0.000 0.242 152 I C 1.960 178.059 176.117 -0.030 0.000 1.088 152 I CA 1.445 62.758 61.300 0.021 0.000 1.357 152 I CB -1.007 37.005 38.000 0.019 0.000 1.051 152 I HN 0.091 nan 8.210 nan 0.000 0.409 153 F N 1.155 121.106 119.950 0.001 0.000 2.206 153 F HA -0.073 4.501 4.527 0.079 0.000 0.298 153 F C 2.593 178.397 175.800 0.008 0.000 1.090 153 F CA 1.178 59.183 58.000 0.009 0.000 1.323 153 F CB -0.860 38.143 39.000 0.005 0.000 1.028 153 F HN 0.016 nan 8.300 nan 0.000 0.492 154 A N -0.042 122.870 122.820 0.153 0.000 1.908 154 A HA -0.242 4.127 4.320 0.082 0.000 0.218 154 A C 2.162 179.766 177.584 0.034 0.000 1.181 154 A CA 2.070 54.157 52.037 0.083 0.000 0.627 154 A CB -0.746 18.291 19.000 0.062 0.000 0.818 154 A HN 0.397 nan 8.150 nan 0.000 0.445 155 M N -1.879 117.724 119.600 0.005 0.000 2.388 155 M HA 0.134 4.664 4.480 0.082 0.000 0.265 155 M C 1.966 178.232 176.300 -0.057 0.000 1.088 155 M CA 1.090 56.373 55.300 -0.027 0.000 1.134 155 M CB -0.078 32.499 32.600 -0.038 0.000 1.384 155 M HN 0.354 nan 8.290 nan 0.000 0.447 156 M N -1.415 118.126 119.600 -0.098 0.000 2.538 156 M HA 0.121 4.650 4.480 0.082 0.000 0.259 156 M C -0.108 176.131 176.300 -0.102 0.000 1.217 156 M CA 0.089 55.313 55.300 -0.127 0.000 1.131 156 M CB 0.352 32.828 32.600 -0.205 0.000 1.382 156 M HN -0.065 nan 8.290 nan 0.000 0.520 157 D N 1.790 122.137 120.400 -0.089 0.000 2.402 157 D HA 0.096 4.785 4.640 0.082 0.000 0.235 157 D C 0.578 176.897 176.300 0.032 0.000 1.226 157 D CA 0.438 54.437 54.000 -0.002 0.000 0.918 157 D CB 1.013 41.890 40.800 0.129 0.000 1.043 157 D HN -0.138 nan 8.370 nan 0.000 0.506 158 K N 1.877 122.292 120.400 0.024 0.000 2.243 158 K HA -0.001 4.368 4.320 0.082 0.000 0.201 158 K C 1.225 177.844 176.600 0.032 0.000 1.051 158 K CA 0.513 56.814 56.287 0.022 0.000 0.970 158 K CB 0.167 32.675 32.500 0.013 0.000 0.755 158 K HN 0.371 nan 8.250 nan 0.000 0.465 159 N N -0.182 118.544 118.700 0.043 0.000 2.235 159 N HA 0.099 4.888 4.740 0.082 0.000 0.209 159 N C -0.282 175.255 175.510 0.044 0.000 1.122 159 N CA 0.588 53.661 53.050 0.040 0.000 0.845 159 N CB 0.389 38.901 38.487 0.042 0.000 1.004 159 N HN -0.005 nan 8.380 nan 0.000 0.499 160 A N 1.406 124.261 122.820 0.058 0.000 2.596 160 A HA -0.215 4.155 4.320 0.082 0.000 0.300 160 A C 0.662 178.283 177.584 0.061 0.000 1.495 160 A CA 1.246 53.324 52.037 0.069 0.000 0.769 160 A CB -2.041 16.988 19.000 0.048 0.000 1.047 160 A HN 0.706 nan 8.150 nan 0.000 0.436 161 D N -1.439 119.004 120.400 0.071 0.000 2.395 161 D HA 0.377 5.066 4.640 0.082 0.000 0.213 161 D C 1.259 177.586 176.300 0.044 0.000 1.110 161 D CA 0.722 54.745 54.000 0.038 0.000 0.835 161 D CB -0.529 40.277 40.800 0.010 0.000 0.965 161 D HN 1.720 nan 8.370 nan 0.000 0.505 162 G N 0.207 109.076 108.800 0.115 0.000 2.159 162 G HA2 -0.273 3.737 3.960 0.082 0.000 0.256 162 G HA3 -0.273 3.737 3.960 0.082 0.000 0.256 162 G C 0.061 175.085 174.900 0.208 0.000 0.977 162 G CA 0.265 45.417 45.100 0.088 0.000 0.652 162 G HN 0.497 nan 8.290 nan 0.000 0.531 163 K N -0.630 119.951 120.400 0.302 0.000 2.477 163 K HA 0.713 5.083 4.320 0.082 0.000 0.255 163 K C -0.491 176.303 176.600 0.323 0.000 0.952 163 K CA -0.933 55.552 56.287 0.329 0.000 0.826 163 K CB 2.073 34.635 32.500 0.103 0.000 1.331 163 K HN 0.085 nan 8.250 nan 0.000 0.437 164 L N 2.168 123.567 121.223 0.292 0.000 2.296 164 L HA 0.386 4.775 4.340 0.082 0.000 0.286 164 L C 0.553 177.649 176.870 0.378 0.000 1.023 164 L CA -0.850 54.117 54.840 0.211 0.000 0.812 164 L CB 1.562 43.664 42.059 0.072 0.000 1.223 164 L HN 0.789 nan 8.230 nan 0.000 0.421 165 T N -0.982 113.759 114.554 0.313 0.000 2.816 165 T HA 0.165 4.564 4.350 0.082 0.000 0.282 165 T C 0.987 175.731 174.700 0.073 0.000 0.993 165 T CA -0.716 61.498 62.100 0.191 0.000 0.994 165 T CB 1.390 70.320 68.868 0.103 0.000 1.025 165 T HN 0.462 nan 8.240 nan 0.000 0.529 166 L N 0.638 121.644 121.223 -0.362 0.000 2.042 166 L HA -0.078 4.311 4.340 0.082 0.000 0.210 166 L C 2.789 179.522 176.870 -0.229 0.000 1.076 166 L CA 1.771 56.126 54.840 -0.808 0.000 0.749 166 L CB -1.108 40.361 42.059 -0.984 0.000 0.893 166 L HN 0.816 nan 8.230 nan 0.000 0.432 167 Q N -0.638 119.080 119.800 -0.136 0.000 2.084 167 Q HA -0.236 4.153 4.340 0.082 0.000 0.202 167 Q C 2.136 178.134 176.000 -0.004 0.000 0.978 167 Q CA 2.059 57.827 55.803 -0.057 0.000 0.844 167 Q CB -0.115 28.598 28.738 -0.043 0.000 0.898 167 Q HN 0.655 nan 8.270 nan 0.000 0.426 168 E N -0.198 120.024 120.200 0.036 0.000 2.072 168 E HA -0.184 4.216 4.350 0.082 0.000 0.191 168 E C 1.656 178.289 176.600 0.055 0.000 0.985 168 E CA 0.845 57.269 56.400 0.040 0.000 0.801 168 E CB -0.125 29.609 29.700 0.057 0.000 0.750 168 E HN 0.255 nan 8.360 nan 0.000 0.452 169 F N 1.957 121.889 119.950 -0.030 0.000 2.134 169 F HA -0.197 4.383 4.527 0.089 0.000 0.299 169 F C 2.203 177.989 175.800 -0.023 0.000 1.097 169 F CA 1.585 59.580 58.000 -0.008 0.000 1.264 169 F CB 0.010 39.111 39.000 0.168 0.000 1.001 169 F HN -0.077 nan 8.300 nan 0.000 0.479 170 Q N -0.013 119.791 119.800 0.007 0.000 2.046 170 Q HA -0.195 4.195 4.340 0.082 0.000 0.200 170 Q C 2.191 178.114 176.000 -0.128 0.000 0.975 170 Q CA 1.992 57.746 55.803 -0.081 0.000 0.836 170 Q CB -0.291 28.436 28.738 -0.017 0.000 0.896 170 Q HN 0.523 nan 8.270 nan 0.000 0.428 171 E N -0.211 119.937 120.200 -0.086 0.000 2.106 171 E HA -0.132 4.267 4.350 0.082 0.000 0.192 171 E C 2.020 178.557 176.600 -0.105 0.000 0.984 171 E CA 0.883 57.236 56.400 -0.078 0.000 0.806 171 E CB -0.159 29.511 29.700 -0.050 0.000 0.750 171 E HN 0.458 nan 8.360 nan 0.000 0.458 172 G N 0.455 109.175 108.800 -0.134 0.000 2.408 172 G HA2 -0.227 3.782 3.960 0.082 0.000 0.217 172 G HA3 -0.227 3.782 3.960 0.082 0.000 0.217 172 G C 1.684 176.464 174.900 -0.200 0.000 1.150 172 G CA 0.719 45.727 45.100 -0.153 0.000 0.776 172 G HN 0.137 nan 8.290 nan 0.000 0.542 173 S N 0.350 115.867 115.700 -0.305 0.000 2.368 173 S HA -0.029 4.490 4.470 0.082 0.000 0.224 173 S C 2.197 176.695 174.600 -0.172 0.000 1.029 173 S CA 1.089 59.105 58.200 -0.308 0.000 0.988 173 S CB -0.122 62.794 63.200 -0.473 0.000 0.838 173 S HN 0.399 nan 8.310 nan 0.000 0.462 174 K N 1.310 121.626 120.400 -0.140 0.000 2.283 174 K HA 0.103 4.473 4.320 0.082 0.000 0.202 174 K C 2.060 178.620 176.600 -0.067 0.000 1.048 174 K CA 0.877 57.113 56.287 -0.085 0.000 0.948 174 K CB -0.168 32.291 32.500 -0.068 0.000 0.742 174 K HN 0.318 nan 8.250 nan 0.000 0.458 175 A N 1.181 123.957 122.820 -0.074 0.000 2.119 175 A HA -0.090 4.280 4.320 0.082 0.000 0.216 175 A C 0.680 178.235 177.584 -0.049 0.000 1.152 175 A CA 0.634 52.638 52.037 -0.055 0.000 0.708 175 A CB 0.040 19.007 19.000 -0.055 0.000 0.805 175 A HN 0.138 nan 8.150 nan 0.000 0.460 176 D N -0.814 119.550 120.400 -0.060 0.000 2.329 176 D HA 0.324 5.013 4.640 0.082 0.000 0.232 176 D C -2.066 174.213 176.300 -0.034 0.000 1.088 176 D CA -2.008 51.965 54.000 -0.045 0.000 0.835 176 D CB 1.604 42.370 40.800 -0.058 0.000 1.078 176 D HN -0.060 nan 8.370 nan 0.000 0.495 177 P HA -0.148 nan 4.420 nan 0.000 0.216 177 P C 1.409 178.705 177.300 -0.006 0.000 1.150 177 P CA 1.173 64.266 63.100 -0.013 0.000 0.837 177 P CB 0.207 31.902 31.700 -0.008 0.000 0.786 178 S N -1.246 114.452 115.700 -0.002 0.000 2.402 178 S HA -0.095 4.425 4.470 0.082 0.000 0.229 178 S C 1.946 176.553 174.600 0.011 0.000 1.021 178 S CA 0.914 59.119 58.200 0.009 0.000 0.974 178 S CB -1.499 61.710 63.200 0.015 0.000 0.800 178 S HN 0.069 nan 8.310 nan 0.000 0.484 179 I N 1.152 121.719 120.570 -0.005 0.000 2.286 179 I HA -0.076 4.144 4.170 0.082 0.000 0.245 179 I C 2.456 178.569 176.117 -0.006 0.000 1.104 179 I CA 0.701 61.996 61.300 -0.008 0.000 1.397 179 I CB -0.409 37.558 38.000 -0.055 0.000 1.072 179 I HN 0.189 nan 8.210 nan 0.000 0.417 180 V N 0.658 120.561 119.914 -0.019 0.000 2.332 180 V HA -0.313 3.856 4.120 0.082 0.000 0.248 180 V C 2.540 178.636 176.094 0.004 0.000 1.055 180 V CA 1.899 64.191 62.300 -0.013 0.000 1.038 180 V CB -0.688 31.124 31.823 -0.019 0.000 0.651 180 V HN 0.513 nan 8.190 nan 0.000 0.450 181 Q N 0.008 119.813 119.800 0.009 0.000 2.084 181 Q HA -0.192 4.197 4.340 0.082 0.000 0.202 181 Q C 2.257 178.275 176.000 0.030 0.000 0.978 181 Q CA 2.156 57.970 55.803 0.018 0.000 0.844 181 Q CB -0.296 28.453 28.738 0.018 0.000 0.898 181 Q HN 0.619 nan 8.270 nan 0.000 0.426 182 A N 0.364 123.207 122.820 0.038 0.000 2.015 182 A HA -0.059 4.310 4.320 0.082 0.000 0.219 182 A C 1.912 179.533 177.584 0.062 0.000 1.163 182 A CA 0.829 52.900 52.037 0.057 0.000 0.646 182 A CB -0.279 18.766 19.000 0.074 0.000 0.806 182 A HN 0.403 nan 8.150 nan 0.000 0.448 183 L N -0.684 120.570 121.223 0.052 0.000 2.667 183 L HA 0.142 4.531 4.340 0.082 0.000 0.232 183 L C 1.007 177.896 176.870 0.032 0.000 1.138 183 L CA 0.118 54.991 54.840 0.055 0.000 0.921 183 L CB 0.357 42.456 42.059 0.067 0.000 1.180 183 L HN 0.169 nan 8.230 nan 0.000 0.487 184 S N 0.445 116.161 115.700 0.026 0.000 2.583 184 S HA 0.341 4.860 4.470 0.082 0.000 0.239 184 S C 0.488 175.105 174.600 0.029 0.000 0.966 184 S CA -0.294 57.917 58.200 0.018 0.000 0.973 184 S CB 0.009 63.215 63.200 0.011 0.000 0.794 184 S HN 0.161 nan 8.310 nan 0.000 0.463 185 L N 1.094 122.338 121.223 0.034 0.000 2.379 185 L HA 0.514 4.904 4.340 0.082 0.000 0.269 185 L C -0.517 176.396 176.870 0.072 0.000 1.084 185 L CA -0.825 54.047 54.840 0.054 0.000 0.802 185 L CB 0.494 42.580 42.059 0.045 0.000 1.175 185 L HN 0.214 nan 8.230 nan 0.000 0.448 186 Y N 1.132 121.405 120.300 -0.045 0.000 2.326 186 Y HA 0.201 4.802 4.550 0.084 0.000 0.329 186 Y C -0.426 175.465 175.900 -0.015 0.000 0.973 186 Y CA -0.758 57.302 58.100 -0.065 0.000 1.162 186 Y CB 0.981 39.386 38.460 -0.092 0.000 1.147 186 Y HN 0.697 nan 8.280 nan 0.000 0.456 187 D N 4.576 124.879 120.400 -0.161 0.000 2.686 187 D HA -0.193 4.497 4.640 0.082 0.000 0.235 187 D C 1.142 177.484 176.300 0.070 0.000 1.160 187 D CA 2.053 56.043 54.000 -0.016 0.000 0.645 187 D CB -1.133 39.718 40.800 0.086 0.000 1.039 187 D HN 1.215 nan 8.370 nan 0.000 0.423 188 G N -1.681 107.148 108.800 0.049 0.000 2.162 188 G HA2 -0.294 3.716 3.960 0.082 0.000 0.260 188 G HA3 -0.294 3.716 3.960 0.082 0.000 0.260 188 G C 0.245 175.189 174.900 0.073 0.000 0.976 188 G CA 0.594 45.734 45.100 0.066 0.000 0.655 188 G HN 0.543 nan 8.290 nan 0.000 0.533 189 L N -0.541 120.734 121.223 0.088 0.000 2.376 189 L HA 0.650 5.039 4.340 0.082 0.000 0.258 189 L C 1.190 178.104 176.870 0.074 0.000 1.013 189 L CA -1.589 53.297 54.840 0.077 0.000 0.822 189 L CB 1.926 44.032 42.059 0.079 0.000 1.388 189 L HN -0.048 nan 8.230 nan 0.000 0.413 190 V N 0.000 119.943 119.914 0.048 0.000 2.409 190 V HA 0.000 4.169 4.120 0.082 0.000 0.244 190 V CA 0.000 62.320 62.300 0.033 0.000 1.235 190 V CB 0.000 31.833 31.823 0.017 0.000 1.184 190 V HN 0.000 nan 8.190 nan 0.000 0.556