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 3bqy_1_A DATA FIRST_RESID 16 DATA SEQUENCE DRARTVQTAL DLLNESGLDT LTXRRLAQAX DVQAGALYRY FAAKQDLLTA DATA SEQUENCE XAEHXVDGVA DAAGATGDGD WSERTARLAR ALRAALLAHR DGARVFAGTH DATA SEQUENCE ATGPNTLRFA DGLVGVLREA GFGDGDAARA LYSVANFTVG HTLEEQAALT DATA SEQUENCE PGGGGPLDEA TLREAVAAGT YPHLAATLPV LTSTDFTAHF EFGLRLLLDG DATA SEQUENCE LRAVR 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.069 176.300 -0.385 0.000 2.045 16 D CA 0.000 53.813 54.000 -0.311 0.000 0.868 16 D CB 0.000 40.551 40.800 -0.414 0.000 0.688 17 R N 1.131 121.458 120.500 -0.290 0.000 2.083 17 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 17 R C 2.033 178.340 176.300 0.011 0.000 1.137 17 R CA 2.053 58.076 56.100 -0.129 0.000 0.951 17 R CB -0.202 30.045 30.300 -0.089 0.000 0.851 17 R HN 0.179 nan 8.270 nan 0.000 0.434 18 A N 0.739 123.534 122.820 -0.042 0.000 1.902 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 18 A C 2.180 179.706 177.584 -0.096 0.000 1.181 18 A CA 1.369 53.370 52.037 -0.061 0.000 0.623 18 A CB -0.560 18.410 19.000 -0.049 0.000 0.818 18 A HN 0.313 nan 8.150 nan 0.000 0.443 19 R N -0.828 119.616 120.500 -0.093 0.000 2.092 19 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 19 R C 2.054 178.300 176.300 -0.089 0.000 1.119 19 R CA 1.816 57.861 56.100 -0.092 0.000 0.970 19 R CB -0.499 29.745 30.300 -0.094 0.000 0.864 19 R HN 0.517 nan 8.270 nan 0.000 0.440 20 T N 0.555 115.063 114.554 -0.077 0.000 2.746 20 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 20 T C 1.850 176.505 174.700 -0.076 0.000 1.039 20 T CA 1.410 63.486 62.100 -0.040 0.000 1.142 20 T CB -0.140 68.783 68.868 0.091 0.000 0.866 20 T HN 0.025 nan 8.240 nan 0.000 0.444 21 V N 1.446 121.318 119.914 -0.069 0.000 2.343 21 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 21 V C 2.658 178.641 176.094 -0.184 0.000 1.051 21 V CA 1.723 63.928 62.300 -0.158 0.000 1.036 21 V CB -0.652 31.073 31.823 -0.163 0.000 0.654 21 V HN 0.346 nan 8.190 nan 0.000 0.451 22 Q N 0.280 119.974 119.800 -0.176 0.000 2.046 22 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 22 Q C 2.236 178.188 176.000 -0.079 0.000 0.975 22 Q CA 2.540 58.264 55.803 -0.132 0.000 0.836 22 Q CB -0.794 27.881 28.738 -0.106 0.000 0.896 22 Q HN 0.627 nan 8.270 nan 0.000 0.428 23 T N 0.399 114.906 114.554 -0.078 0.000 2.720 23 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 23 T C 1.706 176.366 174.700 -0.068 0.000 1.037 23 T CA 1.469 63.531 62.100 -0.062 0.000 1.144 23 T CB -0.625 68.207 68.868 -0.061 0.000 0.864 23 T HN 0.465 nan 8.240 nan 0.000 0.444 24 A N 1.229 123.990 122.820 -0.098 0.000 1.902 24 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 24 A C 2.311 179.845 177.584 -0.083 0.000 1.181 24 A CA 1.253 53.224 52.037 -0.111 0.000 0.623 24 A CB -0.878 18.018 19.000 -0.173 0.000 0.818 24 A HN 0.481 nan 8.150 nan 0.000 0.443 25 L N -0.504 120.672 121.223 -0.078 0.000 2.083 25 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 25 L C 2.150 179.039 176.870 0.032 0.000 1.083 25 L CA 1.408 56.232 54.840 -0.026 0.000 0.752 25 L CB -0.701 41.349 42.059 -0.014 0.000 0.899 25 L HN 0.310 nan 8.230 nan 0.000 0.433 26 D N 0.221 120.626 120.400 0.009 0.000 2.092 26 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 26 D C 2.394 178.693 176.300 -0.002 0.000 0.994 26 D CA 1.221 55.226 54.000 0.009 0.000 0.828 26 D CB -0.247 40.549 40.800 -0.007 0.000 0.963 26 D HN 0.238 nan 8.370 nan 0.000 0.450 27 L N 0.139 121.351 121.223 -0.019 0.000 2.042 27 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 27 L C 2.460 179.320 176.870 -0.017 0.000 1.076 27 L CA 0.486 55.312 54.840 -0.023 0.000 0.749 27 L CB -0.299 41.737 42.059 -0.038 0.000 0.893 27 L HN 0.094 nan 8.230 nan 0.000 0.432 28 L N 0.306 121.520 121.223 -0.015 0.000 2.012 28 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 28 L C 2.222 179.097 176.870 0.008 0.000 1.073 28 L CA 1.862 56.698 54.840 -0.006 0.000 0.748 28 L CB -0.759 41.297 42.059 -0.004 0.000 0.891 28 L HN 0.263 nan 8.230 nan 0.000 0.431 29 N N -0.256 118.458 118.700 0.022 0.000 2.223 29 N HA -0.164 4.575 4.740 -0.000 0.000 0.185 29 N C 1.728 177.235 175.510 -0.005 0.000 1.016 29 N CA 1.382 54.438 53.050 0.011 0.000 0.863 29 N CB -0.120 38.374 38.487 0.012 0.000 0.983 29 N HN 0.563 nan 8.380 nan 0.000 0.429 30 E N -0.261 119.936 120.200 -0.006 0.000 2.046 30 E HA -0.014 4.335 4.350 -0.000 0.000 0.190 30 E C 0.875 177.468 176.600 -0.012 0.000 0.982 30 E CA 1.378 57.772 56.400 -0.010 0.000 0.800 30 E CB 0.109 29.802 29.700 -0.011 0.000 0.756 30 E HN 0.381 nan 8.360 nan 0.000 0.449 31 S N -1.107 114.586 115.700 -0.012 0.000 2.893 31 S HA 0.429 4.899 4.470 -0.000 0.000 0.258 31 S C 0.412 175.003 174.600 -0.014 0.000 1.034 31 S CA -0.142 58.050 58.200 -0.013 0.000 1.167 31 S CB 1.268 64.460 63.200 -0.013 0.000 1.137 31 S HN 0.385 nan 8.310 nan 0.000 0.650 32 G N 1.518 110.309 108.800 -0.014 0.000 2.746 32 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.685 32 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.685 32 G C 0.047 174.936 174.900 -0.018 0.000 1.350 32 G CA -0.302 44.788 45.100 -0.015 0.000 0.837 32 G HN 0.746 nan 8.290 nan 0.000 0.564 33 L N 0.042 121.254 121.223 -0.019 0.000 2.046 33 L HA 0.072 4.411 4.340 -0.000 0.000 0.208 33 L C 2.368 179.227 176.870 -0.020 0.000 1.077 33 L CA 2.982 57.809 54.840 -0.021 0.000 0.747 33 L CB -0.577 41.471 42.059 -0.019 0.000 0.896 33 L HN 0.635 nan 8.230 nan 0.000 0.432 34 D N -1.032 119.359 120.400 -0.016 0.000 2.218 34 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 34 D C 2.004 178.296 176.300 -0.013 0.000 0.976 34 D CA 1.689 55.681 54.000 -0.012 0.000 0.853 34 D CB -0.137 40.657 40.800 -0.010 0.000 0.939 34 D HN 0.586 nan 8.370 nan 0.000 0.481 35 T N -1.740 112.805 114.554 -0.015 0.000 3.060 35 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 35 T C 0.790 175.478 174.700 -0.020 0.000 1.079 35 T CA -0.474 61.617 62.100 -0.014 0.000 1.013 35 T CB -0.077 68.783 68.868 -0.013 0.000 0.975 35 T HN -0.079 nan 8.240 nan 0.000 0.518 36 L N 4.360 125.567 121.223 -0.027 0.000 2.407 36 L HA 0.446 4.785 4.340 -0.000 0.000 0.282 36 L C 0.245 177.092 176.870 -0.039 0.000 1.110 36 L CA 0.370 55.187 54.840 -0.039 0.000 0.863 36 L CB -0.104 41.925 42.059 -0.051 0.000 1.207 36 L HN 0.476 nan 8.230 nan 0.000 0.454 40 R N 1.908 122.400 120.500 -0.014 0.000 2.091 40 R HA -0.029 4.311 4.340 -0.000 0.000 0.238 40 R C 1.962 178.244 176.300 -0.030 0.000 1.136 40 R CA 1.580 57.668 56.100 -0.020 0.000 0.959 40 R CB -0.577 29.709 30.300 -0.022 0.000 0.856 40 R HN 0.160 nan 8.270 nan 0.000 0.437 41 L N 0.226 121.421 121.223 -0.048 0.000 2.046 41 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 41 L C 2.113 178.957 176.870 -0.044 0.000 1.077 41 L CA 2.212 57.016 54.840 -0.060 0.000 0.747 41 L CB -1.090 40.912 42.059 -0.095 0.000 0.896 41 L HN 0.296 nan 8.230 nan 0.000 0.432 42 A N -1.182 121.616 122.820 -0.036 0.000 1.902 42 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 42 A C 2.177 179.756 177.584 -0.008 0.000 1.181 42 A CA 1.895 53.923 52.037 -0.015 0.000 0.623 42 A CB -0.577 18.425 19.000 0.002 0.000 0.818 42 A HN 0.636 nan 8.150 nan 0.000 0.443 43 Q N -0.053 119.742 119.800 -0.007 0.000 2.050 43 Q HA 0.055 4.394 4.340 -0.000 0.000 0.202 43 Q C 1.532 177.526 176.000 -0.010 0.000 0.980 43 Q CA 0.733 56.533 55.803 -0.005 0.000 0.840 43 Q CB -0.569 28.167 28.738 -0.004 0.000 0.898 43 Q HN 0.699 nan 8.270 nan 0.000 0.424 47 V N -2.353 117.567 119.914 0.010 0.000 3.164 47 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 47 V C -0.090 176.023 176.094 0.031 0.000 1.188 47 V CA -0.843 61.471 62.300 0.024 0.000 1.058 47 V CB 2.004 33.846 31.823 0.032 0.000 1.110 47 V HN -0.068 nan 8.190 nan 0.000 0.453 48 Q N 0.300 120.128 119.800 0.046 0.000 2.259 48 Q HA 0.546 4.885 4.340 -0.000 0.000 0.246 48 Q C 1.239 177.284 176.000 0.076 0.000 0.920 48 Q CA 0.121 55.958 55.803 0.057 0.000 0.895 48 Q CB 1.786 30.560 28.738 0.060 0.000 1.220 48 Q HN 1.044 nan 8.270 nan 0.000 0.439 49 A N 2.659 125.535 122.820 0.092 0.000 1.978 49 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 49 A C 1.924 179.646 177.584 0.229 0.000 1.170 49 A CA 1.956 54.066 52.037 0.121 0.000 0.636 49 A CB -0.972 18.139 19.000 0.186 0.000 0.810 49 A HN 0.910 nan 8.150 nan 0.000 0.448 50 G N -0.188 108.750 108.800 0.231 0.000 2.505 50 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 50 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 50 G C 1.756 176.774 174.900 0.197 0.000 1.145 50 G CA 1.759 46.996 45.100 0.229 0.000 0.761 50 G HN 0.886 nan 8.290 nan 0.000 0.571 51 A N 0.527 123.435 122.820 0.146 0.000 1.883 51 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 51 A C 2.469 180.184 177.584 0.219 0.000 1.186 51 A CA 1.480 53.610 52.037 0.156 0.000 0.624 51 A CB -0.439 18.648 19.000 0.146 0.000 0.822 51 A HN 0.378 nan 8.150 nan 0.000 0.444 52 L N -2.212 119.103 121.223 0.154 0.000 2.083 52 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 52 L C 2.388 179.328 176.870 0.117 0.000 1.083 52 L CA 1.194 56.118 54.840 0.139 0.000 0.752 52 L CB -0.595 41.420 42.059 -0.074 0.000 0.899 52 L HN 0.454 nan 8.230 nan 0.000 0.433 53 Y N -0.118 120.272 120.300 0.149 0.000 2.497 53 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 53 Y C 2.577 178.485 175.900 0.013 0.000 1.137 53 Y CA 0.693 58.849 58.100 0.095 0.000 1.285 53 Y CB -0.357 38.135 38.460 0.053 0.000 0.991 53 Y HN 0.056 nan 8.280 nan 0.000 0.556 54 R N -1.600 118.940 120.500 0.066 0.000 2.153 54 R HA -0.111 4.228 4.340 -0.000 0.000 0.218 54 R C 1.181 177.239 176.300 -0.404 0.000 1.072 54 R CA 1.247 57.234 56.100 -0.188 0.000 0.990 54 R CB -0.228 29.887 30.300 -0.309 0.000 0.889 54 R HN 0.390 nan 8.270 nan 0.000 0.452 55 Y N -1.315 118.906 120.300 -0.131 0.000 2.436 55 Y HA 0.128 4.678 4.550 -0.000 0.000 0.288 55 Y C 0.236 175.696 175.900 -0.734 0.000 1.112 55 Y CA 0.333 58.176 58.100 -0.429 0.000 1.220 55 Y CB 0.511 38.684 38.460 -0.478 0.000 1.073 55 Y HN -0.182 nan 8.280 nan 0.000 0.552 56 F N -1.252 118.766 119.950 0.114 0.000 2.553 56 F HA 0.536 5.062 4.527 -0.000 0.000 0.335 56 F C 0.736 176.598 175.800 0.103 0.000 1.148 56 F CA -1.245 56.795 58.000 0.066 0.000 0.963 56 F CB 1.254 40.261 39.000 0.011 0.000 1.217 56 F HN -0.148 nan 8.300 nan 0.000 0.441 57 A N 2.512 125.471 122.820 0.232 0.000 1.978 57 A HA 0.369 4.688 4.320 -0.000 0.000 0.220 57 A C 1.059 178.822 177.584 0.298 0.000 1.170 57 A CA 1.669 53.836 52.037 0.217 0.000 0.636 57 A CB -0.248 18.817 19.000 0.109 0.000 0.810 57 A HN 0.821 nan 8.150 nan 0.000 0.448 58 A N -2.419 120.558 122.820 0.262 0.000 2.594 58 A HA 0.604 4.923 4.320 -0.000 0.000 0.291 58 A C 0.615 178.284 177.584 0.141 0.000 1.105 58 A CA 0.111 52.285 52.037 0.228 0.000 0.694 58 A CB 0.647 19.711 19.000 0.107 0.000 1.291 58 A HN 0.090 nan 8.150 nan 0.000 0.410 59 K N -0.313 120.142 120.400 0.092 0.000 2.103 59 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 59 K C 1.749 178.324 176.600 -0.042 0.000 1.048 59 K CA 2.176 58.452 56.287 -0.019 0.000 0.930 59 K CB 0.003 32.495 32.500 -0.013 0.000 0.716 59 K HN 0.641 nan 8.250 nan 0.000 0.444 60 Q N 1.378 121.167 119.800 -0.018 0.000 2.181 60 Q HA -0.174 4.166 4.340 -0.000 0.000 0.205 60 Q C 1.175 177.181 176.000 0.010 0.000 0.980 60 Q CA 1.934 57.721 55.803 -0.027 0.000 0.862 60 Q CB -0.101 28.564 28.738 -0.122 0.000 0.905 60 Q HN 0.377 nan 8.270 nan 0.000 0.429 61 D N -0.499 119.930 120.400 0.047 0.000 2.117 61 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 61 D C 1.852 178.198 176.300 0.076 0.000 0.982 61 D CA 0.943 55.023 54.000 0.133 0.000 0.828 61 D CB -0.215 40.734 40.800 0.248 0.000 0.967 61 D HN 0.279 nan 8.370 nan 0.000 0.464 62 L N 1.045 122.155 121.223 -0.188 0.000 2.012 62 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 62 L C 2.268 178.947 176.870 -0.318 0.000 1.073 62 L CA 1.441 55.871 54.840 -0.683 0.000 0.748 62 L CB -0.678 40.887 42.059 -0.824 0.000 0.891 62 L HN -0.032 nan 8.230 nan 0.000 0.431 63 L N -1.020 120.100 121.223 -0.173 0.000 2.042 63 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 63 L C 2.390 179.235 176.870 -0.042 0.000 1.076 63 L CA 1.858 56.642 54.840 -0.093 0.000 0.749 63 L CB -1.122 40.911 42.059 -0.043 0.000 0.893 63 L HN 0.317 nan 8.230 nan 0.000 0.432 64 T N -0.151 114.402 114.554 -0.002 0.000 2.746 64 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 64 T C 1.137 175.862 174.700 0.042 0.000 1.039 64 T CA 0.875 62.994 62.100 0.031 0.000 1.142 64 T CB -0.233 68.678 68.868 0.071 0.000 0.866 64 T HN 0.427 nan 8.240 nan 0.000 0.444 68 E N 1.016 121.285 120.200 0.115 0.000 2.077 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 68 E C 1.076 177.738 176.600 0.102 0.000 0.989 68 E CA 1.322 57.792 56.400 0.117 0.000 0.800 68 E CB -0.441 29.322 29.700 0.105 0.000 0.746 68 E HN 0.684 nan 8.360 nan 0.000 0.452 72 D N 2.183 122.506 120.400 -0.128 0.000 2.531 72 D HA 0.427 5.066 4.640 -0.000 0.000 0.239 72 D C 1.610 177.864 176.300 -0.077 0.000 1.144 72 D CA 2.907 56.843 54.000 -0.107 0.000 0.869 72 D CB 0.695 41.372 40.800 -0.204 0.000 1.160 72 D HN 1.287 nan 8.370 nan 0.000 0.484 73 G N 2.038 110.820 108.800 -0.031 0.000 2.234 73 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 73 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 73 G C 1.316 176.215 174.900 -0.001 0.000 0.987 73 G CA 0.303 45.394 45.100 -0.016 0.000 0.625 73 G HN 0.553 nan 8.290 nan 0.000 0.532 74 V N 1.159 121.065 119.914 -0.012 0.000 2.324 74 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 74 V C 3.279 179.446 176.094 0.122 0.000 1.060 74 V CA 3.131 65.437 62.300 0.011 0.000 1.042 74 V CB -1.078 30.686 31.823 -0.098 0.000 0.650 74 V HN 1.082 nan 8.190 nan 0.000 0.450 75 A N -0.379 122.533 122.820 0.153 0.000 2.019 75 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 75 A C 1.878 179.514 177.584 0.088 0.000 1.164 75 A CA 1.832 53.965 52.037 0.160 0.000 0.644 75 A CB -0.512 18.564 19.000 0.126 0.000 0.805 75 A HN 0.580 nan 8.150 nan 0.000 0.449 76 D N 0.050 120.488 120.400 0.062 0.000 2.348 76 D HA 0.081 4.721 4.640 -0.000 0.000 0.216 76 D C 1.977 178.301 176.300 0.039 0.000 0.970 76 D CA 0.946 54.970 54.000 0.041 0.000 0.889 76 D CB -0.198 40.618 40.800 0.027 0.000 0.912 76 D HN 0.465 nan 8.370 nan 0.000 0.524 77 A N 1.137 123.988 122.820 0.052 0.000 2.024 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 77 A C 2.301 179.914 177.584 0.047 0.000 1.164 77 A CA 1.675 53.741 52.037 0.049 0.000 0.643 77 A CB -0.352 18.686 19.000 0.063 0.000 0.806 77 A HN 0.239 nan 8.150 nan 0.000 0.451 78 A N -1.221 121.629 122.820 0.050 0.000 2.015 78 A HA 0.387 4.706 4.320 -0.000 0.000 0.219 78 A C 1.913 179.516 177.584 0.031 0.000 1.163 78 A CA 1.586 53.647 52.037 0.039 0.000 0.646 78 A CB -1.187 17.831 19.000 0.030 0.000 0.806 78 A HN 2.063 nan 8.150 nan 0.000 0.448 79 G N -1.373 107.443 108.800 0.028 0.000 2.601 79 G HA2 0.187 4.147 3.960 -0.000 0.000 0.252 79 G HA3 0.187 4.147 3.960 -0.000 0.000 0.252 79 G C 0.351 175.265 174.900 0.023 0.000 1.294 79 G CA 0.060 45.174 45.100 0.023 0.000 0.912 79 G HN 1.723 nan 8.290 nan 0.000 0.574 80 A N -1.157 121.676 122.820 0.022 0.000 2.264 80 A HA 0.795 5.115 4.320 -0.000 0.000 0.304 80 A C 0.868 178.468 177.584 0.028 0.000 1.100 80 A CA 0.900 52.951 52.037 0.023 0.000 0.839 80 A CB 0.404 19.415 19.000 0.019 0.000 1.121 80 A HN 1.708 nan 8.150 nan 0.000 0.496 81 T N 0.735 115.308 114.554 0.032 0.000 2.933 81 T HA 0.383 4.733 4.350 -0.000 0.000 0.306 81 T C 1.510 176.231 174.700 0.035 0.000 1.045 81 T CA 1.704 63.828 62.100 0.041 0.000 1.143 81 T CB 0.362 69.255 68.868 0.041 0.000 1.003 81 T HN 2.062 nan 8.240 nan 0.000 0.540 82 G N 2.870 111.694 108.800 0.039 0.000 2.241 82 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 82 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 82 G C 0.285 175.197 174.900 0.019 0.000 0.998 82 G CA 0.063 45.180 45.100 0.029 0.000 0.621 82 G HN 0.760 nan 8.290 nan 0.000 0.519 83 D N 2.121 122.533 120.400 0.019 0.000 2.671 83 D HA 0.501 5.141 4.640 -0.000 0.000 0.228 83 D C 1.080 177.383 176.300 0.004 0.000 1.102 83 D CA 1.735 55.742 54.000 0.011 0.000 1.044 83 D CB -0.737 40.071 40.800 0.013 0.000 1.113 83 D HN 1.600 nan 8.370 nan 0.000 0.480 84 G N 2.433 111.231 108.800 -0.004 0.000 2.699 84 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 84 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 84 G C -0.197 174.691 174.900 -0.020 0.000 1.301 84 G CA -0.377 44.709 45.100 -0.024 0.000 0.816 84 G HN 0.489 nan 8.290 nan 0.000 0.595 85 D N -0.104 120.257 120.400 -0.064 0.000 2.414 85 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 85 D C 1.967 178.224 176.300 -0.071 0.000 1.252 85 D CA 0.093 54.055 54.000 -0.063 0.000 0.999 85 D CB 0.093 40.794 40.800 -0.166 0.000 1.093 85 D HN 0.905 nan 8.370 nan 0.000 0.515 86 W N 0.158 121.481 121.300 0.039 0.000 2.342 86 W HA -0.215 4.445 4.660 0.000 0.000 0.297 86 W C 1.581 178.116 176.519 0.028 0.000 1.213 86 W CA 1.472 58.846 57.345 0.048 0.000 1.251 86 W CB -1.558 27.966 29.460 0.107 0.000 1.136 86 W HN 0.393 nan 8.180 nan 0.000 0.526 87 S N 0.909 115.965 115.700 -1.073 0.000 2.371 87 S HA -0.204 4.265 4.470 -0.000 0.000 0.224 87 S C 1.607 175.981 174.600 -0.377 0.000 1.029 87 S CA 1.399 59.023 58.200 -0.959 0.000 0.978 87 S CB -0.797 61.627 63.200 -1.293 0.000 0.833 87 S HN 0.397 nan 8.310 nan 0.000 0.466 88 E N 1.377 121.396 120.200 -0.302 0.000 2.077 88 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 88 E C 2.491 179.051 176.600 -0.067 0.000 0.989 88 E CA 1.071 57.381 56.400 -0.150 0.000 0.800 88 E CB -0.132 29.495 29.700 -0.122 0.000 0.746 88 E HN 0.538 nan 8.360 nan 0.000 0.452 89 R N 0.095 120.574 120.500 -0.035 0.000 2.092 89 R HA -0.047 4.292 4.340 -0.000 0.000 0.231 89 R C 2.414 178.735 176.300 0.035 0.000 1.119 89 R CA 1.511 57.622 56.100 0.018 0.000 0.970 89 R CB -0.299 30.030 30.300 0.048 0.000 0.864 89 R HN 0.095 nan 8.270 nan 0.000 0.440 90 T N 1.004 115.585 114.554 0.044 0.000 2.746 90 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 90 T C 1.981 176.711 174.700 0.050 0.000 1.039 90 T CA 1.426 63.559 62.100 0.055 0.000 1.142 90 T CB -0.236 68.693 68.868 0.102 0.000 0.866 90 T HN 0.372 nan 8.240 nan 0.000 0.444 91 A N 1.850 124.675 122.820 0.007 0.000 1.902 91 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 91 A C 2.386 180.019 177.584 0.081 0.000 1.181 91 A CA 1.347 53.395 52.037 0.019 0.000 0.623 91 A CB -0.486 18.489 19.000 -0.041 0.000 0.818 91 A HN 0.376 nan 8.150 nan 0.000 0.443 92 R N -0.740 119.797 120.500 0.061 0.000 2.096 92 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 92 R C 2.079 178.448 176.300 0.114 0.000 1.127 92 R CA 1.363 57.509 56.100 0.076 0.000 0.968 92 R CB -0.545 29.784 30.300 0.048 0.000 0.861 92 R HN 0.527 nan 8.270 nan 0.000 0.440 93 L N 0.077 121.382 121.223 0.136 0.000 2.017 93 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 93 L C 2.709 179.772 176.870 0.323 0.000 1.073 93 L CA 1.410 56.391 54.840 0.234 0.000 0.745 93 L CB -0.570 41.602 42.059 0.189 0.000 0.894 93 L HN 0.225 nan 8.230 nan 0.000 0.432 94 A N -0.086 122.914 122.820 0.299 0.000 1.877 94 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 94 A C 2.370 180.159 177.584 0.342 0.000 1.186 94 A CA 1.480 53.735 52.037 0.362 0.000 0.620 94 A CB -0.495 18.730 19.000 0.375 0.000 0.822 94 A HN 0.305 nan 8.150 nan 0.000 0.443 95 R N -0.597 120.100 120.500 0.329 0.000 2.091 95 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 95 R C 2.446 178.751 176.300 0.009 0.000 1.136 95 R CA 1.272 57.502 56.100 0.217 0.000 0.959 95 R CB -0.454 29.969 30.300 0.204 0.000 0.856 95 R HN 0.525 nan 8.270 nan 0.000 0.437 96 A N 1.087 123.924 122.820 0.028 0.000 1.930 96 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 96 A C 2.056 179.560 177.584 -0.135 0.000 1.175 96 A CA 0.899 52.913 52.037 -0.037 0.000 0.627 96 A CB -0.374 18.631 19.000 0.007 0.000 0.815 96 A HN 0.235 nan 8.150 nan 0.000 0.443 97 L N 0.112 121.232 121.223 -0.171 0.000 1.994 97 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 97 L C 2.426 179.081 176.870 -0.359 0.000 1.071 97 L CA 2.519 57.129 54.840 -0.384 0.000 0.745 97 L CB -0.728 41.016 42.059 -0.526 0.000 0.892 97 L HN 0.480 nan 8.230 nan 0.000 0.431 98 R N -0.429 119.881 120.500 -0.317 0.000 2.096 98 R HA -0.217 4.122 4.340 -0.000 0.000 0.240 98 R C 2.134 178.248 176.300 -0.309 0.000 1.139 98 R CA 1.792 57.649 56.100 -0.406 0.000 0.952 98 R CB -0.532 29.303 30.300 -0.776 0.000 0.854 98 R HN 0.534 nan 8.270 nan 0.000 0.436 99 A N 0.510 123.182 122.820 -0.247 0.000 1.902 99 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 99 A C 2.362 179.845 177.584 -0.169 0.000 1.181 99 A CA 1.662 53.590 52.037 -0.182 0.000 0.623 99 A CB -0.756 18.167 19.000 -0.128 0.000 0.818 99 A HN 0.577 nan 8.150 nan 0.000 0.443 100 A N -0.342 122.368 122.820 -0.183 0.000 1.930 100 A HA 0.014 4.333 4.320 -0.000 0.000 0.217 100 A C 2.126 179.646 177.584 -0.106 0.000 1.175 100 A CA 1.438 53.386 52.037 -0.149 0.000 0.627 100 A CB -0.497 18.382 19.000 -0.202 0.000 0.815 100 A HN 0.479 nan 8.150 nan 0.000 0.443 101 L N -0.909 120.199 121.223 -0.192 0.000 2.131 101 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 101 L C 2.289 179.102 176.870 -0.095 0.000 1.087 101 L CA 0.555 55.311 54.840 -0.141 0.000 0.767 101 L CB -0.470 41.454 42.059 -0.224 0.000 0.917 101 L HN 0.318 nan 8.230 nan 0.000 0.441 102 L N 0.039 121.172 121.223 -0.149 0.000 2.275 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 102 L C 2.682 179.459 176.870 -0.154 0.000 1.119 102 L CA 0.608 55.358 54.840 -0.150 0.000 0.790 102 L CB -0.563 41.396 42.059 -0.167 0.000 0.919 102 L HN 0.229 nan 8.230 nan 0.000 0.443 103 A N -1.497 121.209 122.820 -0.190 0.000 2.172 103 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 103 A C 0.603 177.832 177.584 -0.591 0.000 1.154 103 A CA 0.787 52.608 52.037 -0.360 0.000 0.701 103 A CB -0.401 18.356 19.000 -0.405 0.000 0.789 103 A HN 0.369 nan 8.150 nan 0.000 0.465 104 H N -0.947 118.079 119.070 -0.074 0.000 2.679 104 H HA 0.297 4.853 4.556 -0.000 0.000 0.360 104 H C -0.373 174.917 175.328 -0.064 0.000 1.105 104 H CA -0.834 55.180 56.048 -0.057 0.000 1.196 104 H CB 1.007 30.743 29.762 -0.043 0.000 1.636 104 H HN 0.287 nan 8.280 nan 0.000 0.531 105 R N 2.039 122.563 120.500 0.040 0.000 2.538 105 R HA -0.097 4.243 4.340 -0.000 0.000 0.282 105 R C -0.370 175.935 176.300 0.008 0.000 1.009 105 R CA 0.484 56.584 56.100 -0.000 0.000 1.063 105 R CB 0.021 30.317 30.300 -0.006 0.000 0.945 105 R HN 0.710 nan 8.270 nan 0.000 0.414 106 D N 2.199 122.586 120.400 -0.021 0.000 2.983 106 D HA -0.189 4.451 4.640 -0.000 0.000 0.225 106 D C 0.966 177.263 176.300 -0.005 0.000 1.174 106 D CA 1.255 55.242 54.000 -0.022 0.000 0.831 106 D CB -1.193 39.596 40.800 -0.018 0.000 1.104 106 D HN 0.890 nan 8.370 nan 0.000 0.421 107 G N 0.520 109.325 108.800 0.009 0.000 2.418 107 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 107 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 107 G C 1.759 176.671 174.900 0.021 0.000 1.158 107 G CA 1.600 46.715 45.100 0.027 0.000 0.771 107 G HN 0.558 nan 8.290 nan 0.000 0.545 108 A N 0.750 123.563 122.820 -0.012 0.000 1.933 108 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 108 A C 2.434 180.054 177.584 0.060 0.000 1.175 108 A CA 1.614 53.662 52.037 0.018 0.000 0.628 108 A CB -0.376 18.597 19.000 -0.045 0.000 0.814 108 A HN 0.367 nan 8.150 nan 0.000 0.444 109 R N -0.702 119.809 120.500 0.018 0.000 2.081 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 109 R C 2.040 178.354 176.300 0.023 0.000 1.131 109 R CA 1.505 57.612 56.100 0.013 0.000 0.960 109 R CB -0.559 29.738 30.300 -0.005 0.000 0.856 109 R HN 0.407 nan 8.270 nan 0.000 0.436 110 V N 0.574 120.506 119.914 0.030 0.000 2.295 110 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 110 V C 1.939 178.065 176.094 0.053 0.000 1.049 110 V CA 1.760 64.075 62.300 0.026 0.000 1.024 110 V CB -0.567 31.259 31.823 0.005 0.000 0.648 110 V HN 0.201 nan 8.190 nan 0.000 0.447 111 F N 1.486 121.399 119.950 -0.062 0.000 2.102 111 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 111 F C 2.323 178.090 175.800 -0.054 0.000 1.105 111 F CA 1.439 59.400 58.000 -0.065 0.000 1.239 111 F CB -0.610 38.340 39.000 -0.085 0.000 0.991 111 F HN 0.065 nan 8.300 nan 0.000 0.474 112 A N -0.034 122.791 122.820 0.007 0.000 1.940 112 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 112 A C 2.269 179.767 177.584 -0.144 0.000 1.176 112 A CA 1.574 53.567 52.037 -0.073 0.000 0.631 112 A CB -1.718 17.294 19.000 0.019 0.000 0.814 112 A HN 0.486 nan 8.150 nan 0.000 0.446 113 G N -1.246 107.494 108.800 -0.100 0.000 3.181 113 G HA2 0.284 4.244 3.960 -0.000 0.000 0.219 113 G HA3 0.284 4.244 3.960 -0.000 0.000 0.219 113 G C 0.616 175.435 174.900 -0.135 0.000 1.182 113 G CA 0.687 45.731 45.100 -0.094 0.000 0.791 113 G HN 0.430 nan 8.290 nan 0.000 0.537 114 T N -0.506 113.921 114.554 -0.211 0.000 2.898 114 T HA 0.197 4.547 4.350 -0.000 0.000 0.301 114 T C 0.643 175.203 174.700 -0.234 0.000 1.049 114 T CA -0.044 61.962 62.100 -0.157 0.000 1.095 114 T CB 0.656 69.394 68.868 -0.217 0.000 0.976 114 T HN 0.325 nan 8.240 nan 0.000 0.539 115 H N 1.325 120.361 119.070 -0.057 0.000 2.592 115 H HA 0.636 5.192 4.556 -0.000 0.000 0.279 115 H C 0.275 175.593 175.328 -0.017 0.000 1.089 115 H CA 0.227 56.256 56.048 -0.031 0.000 1.150 115 H CB 0.576 30.331 29.762 -0.012 0.000 1.575 115 H HN 0.656 nan 8.280 nan 0.000 0.547 116 A N -0.427 122.416 122.820 0.039 0.000 2.594 116 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 116 A C -0.762 176.816 177.584 -0.010 0.000 1.105 116 A CA -0.770 51.284 52.037 0.029 0.000 0.694 116 A CB 1.195 20.228 19.000 0.055 0.000 1.291 116 A HN 0.101 nan 8.150 nan 0.000 0.410 117 T N 1.516 116.073 114.554 0.006 0.000 2.874 117 T HA 0.575 4.925 4.350 -0.000 0.000 0.321 117 T C 0.533 175.256 174.700 0.038 0.000 1.075 117 T CA 0.229 62.334 62.100 0.008 0.000 0.966 117 T CB 0.936 69.813 68.868 0.015 0.000 1.001 117 T HN 1.101 nan 8.240 nan 0.000 0.476 118 G N 3.233 112.063 108.800 0.051 0.000 2.588 118 G HA2 0.406 4.365 3.960 -0.000 0.000 0.281 118 G HA3 0.406 4.365 3.960 -0.000 0.000 0.281 118 G C -1.568 173.375 174.900 0.072 0.000 1.236 118 G CA -1.618 43.520 45.100 0.063 0.000 0.969 118 G HN 0.293 nan 8.290 nan 0.000 0.504 119 P HA -0.131 nan 4.420 nan 0.000 0.216 119 P C 1.574 178.922 177.300 0.079 0.000 1.153 119 P CA 1.008 64.147 63.100 0.065 0.000 0.858 119 P CB 0.192 31.926 31.700 0.056 0.000 0.789 120 N N -1.325 117.425 118.700 0.084 0.000 2.120 120 N HA -0.088 4.651 4.740 -0.000 0.000 0.188 120 N C 1.685 177.279 175.510 0.139 0.000 1.024 120 N CA 1.531 54.635 53.050 0.090 0.000 0.852 120 N CB -1.220 37.305 38.487 0.063 0.000 1.003 120 N HN 0.160 nan 8.380 nan 0.000 0.424 121 T N 1.748 116.397 114.554 0.159 0.000 2.812 121 T HA 0.094 4.444 4.350 -0.000 0.000 0.264 121 T C 2.149 176.987 174.700 0.230 0.000 1.042 121 T CA 0.409 62.650 62.100 0.234 0.000 1.140 121 T CB -0.167 68.829 68.868 0.213 0.000 0.870 121 T HN 0.101 nan 8.240 nan 0.000 0.445 122 L N 0.536 121.843 121.223 0.139 0.000 2.042 122 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 122 L C 2.902 179.824 176.870 0.086 0.000 1.076 122 L CA 1.473 56.370 54.840 0.096 0.000 0.749 122 L CB -0.511 41.587 42.059 0.065 0.000 0.893 122 L HN 0.165 nan 8.230 nan 0.000 0.432 123 R N -0.740 119.819 120.500 0.099 0.000 2.081 123 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 123 R C 2.306 178.660 176.300 0.088 0.000 1.131 123 R CA 1.790 57.937 56.100 0.078 0.000 0.960 123 R CB -0.528 29.820 30.300 0.080 0.000 0.856 123 R HN 0.248 nan 8.270 nan 0.000 0.436 124 F N 1.391 121.351 119.950 0.017 0.000 2.102 124 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 124 F C 2.214 178.016 175.800 0.004 0.000 1.105 124 F CA 1.504 59.511 58.000 0.012 0.000 1.239 124 F CB -0.435 38.576 39.000 0.018 0.000 0.991 124 F HN -0.035 nan 8.300 nan 0.000 0.474 125 A N -0.177 122.559 122.820 -0.140 0.000 1.873 125 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 125 A C 1.924 179.369 177.584 -0.231 0.000 1.186 125 A CA 1.914 53.790 52.037 -0.268 0.000 0.616 125 A CB -1.358 17.612 19.000 -0.050 0.000 0.823 125 A HN 0.525 nan 8.150 nan 0.000 0.442 126 D N -0.795 119.537 120.400 -0.114 0.000 2.117 126 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 126 D C 1.960 178.198 176.300 -0.103 0.000 0.987 126 D CA 1.711 55.662 54.000 -0.081 0.000 0.829 126 D CB -0.366 40.416 40.800 -0.029 0.000 0.961 126 D HN 0.316 nan 8.370 nan 0.000 0.460 127 G N 0.443 109.169 108.800 -0.123 0.000 2.421 127 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 127 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 127 G C 1.663 176.470 174.900 -0.154 0.000 1.171 127 G CA 0.704 45.740 45.100 -0.107 0.000 0.775 127 G HN 0.375 nan 8.290 nan 0.000 0.543 128 L N 0.445 121.489 121.223 -0.298 0.000 1.994 128 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 128 L C 2.975 179.733 176.870 -0.187 0.000 1.071 128 L CA 1.107 55.773 54.840 -0.290 0.000 0.745 128 L CB -0.241 41.512 42.059 -0.510 0.000 0.892 128 L HN 0.122 nan 8.230 nan 0.000 0.431 129 V N 0.169 119.972 119.914 -0.184 0.000 2.332 129 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 129 V C 2.633 178.681 176.094 -0.077 0.000 1.055 129 V CA 1.896 64.122 62.300 -0.123 0.000 1.038 129 V CB -1.499 30.265 31.823 -0.098 0.000 0.651 129 V HN 0.678 nan 8.190 nan 0.000 0.450 130 G N -0.300 108.462 108.800 -0.064 0.000 2.418 130 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 130 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 130 G C 1.688 176.585 174.900 -0.005 0.000 1.158 130 G CA 1.184 46.267 45.100 -0.028 0.000 0.771 130 G HN 0.373 nan 8.290 nan 0.000 0.545 131 V N 0.966 120.877 119.914 -0.006 0.000 2.287 131 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 131 V C 2.943 179.081 176.094 0.074 0.000 1.053 131 V CA 1.742 64.072 62.300 0.050 0.000 1.027 131 V CB -0.432 31.427 31.823 0.059 0.000 0.646 131 V HN 0.363 nan 8.190 nan 0.000 0.447 132 L N -0.861 120.360 121.223 -0.003 0.000 2.027 132 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 132 L C 2.768 179.705 176.870 0.111 0.000 1.074 132 L CA 1.626 56.438 54.840 -0.048 0.000 0.745 132 L CB -0.673 41.169 42.059 -0.362 0.000 0.898 132 L HN 0.204 nan 8.230 nan 0.000 0.433 133 R N 0.357 120.883 120.500 0.043 0.000 2.091 133 R HA -0.188 4.151 4.340 -0.000 0.000 0.238 133 R C 2.077 178.395 176.300 0.030 0.000 1.136 133 R CA 1.597 57.725 56.100 0.046 0.000 0.959 133 R CB -0.331 29.978 30.300 0.015 0.000 0.856 133 R HN 0.449 nan 8.270 nan 0.000 0.437 134 E N -0.041 120.177 120.200 0.031 0.000 2.409 134 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 134 E C 1.269 177.883 176.600 0.025 0.000 1.024 134 E CA 0.755 57.171 56.400 0.026 0.000 0.861 134 E CB 0.169 29.890 29.700 0.036 0.000 0.788 134 E HN 0.348 nan 8.360 nan 0.000 0.521 135 A N -0.056 122.781 122.820 0.027 0.000 2.308 135 A HA 0.384 4.704 4.320 -0.000 0.000 0.217 135 A C 1.502 178.954 177.584 -0.219 0.000 1.216 135 A CA 0.569 52.580 52.037 -0.043 0.000 0.864 135 A CB 0.169 19.133 19.000 -0.061 0.000 0.902 135 A HN 0.277 nan 8.150 nan 0.000 0.499 136 G N -1.721 106.977 108.800 -0.171 0.000 2.168 136 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.197 136 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.197 136 G C -0.106 174.562 174.900 -0.387 0.000 0.997 136 G CA -0.262 44.676 45.100 -0.270 0.000 0.658 136 G HN 0.255 nan 8.290 nan 0.000 0.513 137 F N 1.773 121.583 119.950 -0.233 0.000 2.443 137 F HA 0.548 5.075 4.527 -0.001 0.000 0.353 137 F C 1.520 177.245 175.800 -0.124 0.000 1.101 137 F CA 0.430 58.310 58.000 -0.199 0.000 1.226 137 F CB 0.980 39.839 39.000 -0.234 0.000 1.140 137 F HN 0.183 nan 8.300 nan 0.000 0.557 138 G N 1.793 110.630 108.800 0.062 0.000 2.606 138 G HA2 0.024 3.984 3.960 -0.000 0.000 0.252 138 G HA3 0.024 3.984 3.960 -0.000 0.000 0.252 138 G C 0.525 175.456 174.900 0.051 0.000 1.206 138 G CA -0.523 44.596 45.100 0.031 0.000 0.861 138 G HN 0.644 nan 8.290 nan 0.000 0.561 139 D N 0.878 121.294 120.400 0.027 0.000 2.106 139 D HA -0.148 4.491 4.640 -0.000 0.000 0.191 139 D C 2.570 178.887 176.300 0.028 0.000 0.997 139 D CA 1.866 55.880 54.000 0.023 0.000 0.834 139 D CB -0.664 40.146 40.800 0.016 0.000 0.956 139 D HN 0.472 nan 8.370 nan 0.000 0.448 140 G N 0.807 109.625 108.800 0.029 0.000 2.421 140 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 140 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 140 G C 1.326 176.248 174.900 0.036 0.000 1.171 140 G CA 0.965 46.084 45.100 0.031 0.000 0.775 140 G HN 0.141 nan 8.290 nan 0.000 0.543 141 D N 0.994 121.423 120.400 0.048 0.000 2.117 141 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 141 D C 2.822 179.109 176.300 -0.023 0.000 0.987 141 D CA 1.289 55.319 54.000 0.050 0.000 0.829 141 D CB -0.501 40.391 40.800 0.153 0.000 0.961 141 D HN 0.305 nan 8.370 nan 0.000 0.460 142 A N 0.977 123.785 122.820 -0.021 0.000 1.873 142 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 142 A C 2.306 179.852 177.584 -0.064 0.000 1.186 142 A CA 2.247 54.222 52.037 -0.102 0.000 0.616 142 A CB -0.742 18.228 19.000 -0.051 0.000 0.823 142 A HN 0.236 nan 8.150 nan 0.000 0.442 143 A N -0.304 122.517 122.820 0.001 0.000 1.898 143 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 143 A C 2.241 179.911 177.584 0.143 0.000 1.181 143 A CA 1.442 53.513 52.037 0.057 0.000 0.620 143 A CB -0.450 18.606 19.000 0.093 0.000 0.819 143 A HN 0.530 nan 8.150 nan 0.000 0.442 144 R N -0.536 120.032 120.500 0.114 0.000 2.096 144 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 144 R C 2.415 178.784 176.300 0.115 0.000 1.127 144 R CA 1.078 57.265 56.100 0.144 0.000 0.968 144 R CB -0.418 29.923 30.300 0.069 0.000 0.861 144 R HN 0.517 nan 8.270 nan 0.000 0.440 145 A N 1.378 124.205 122.820 0.012 0.000 1.933 145 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 145 A C 2.081 179.656 177.584 -0.016 0.000 1.175 145 A CA 1.021 53.033 52.037 -0.041 0.000 0.628 145 A CB -0.428 18.460 19.000 -0.186 0.000 0.814 145 A HN 0.269 nan 8.150 nan 0.000 0.444 146 L N -1.302 119.892 121.223 -0.049 0.000 1.990 146 L HA -0.193 4.146 4.340 -0.000 0.000 0.213 146 L C 2.267 179.089 176.870 -0.080 0.000 1.072 146 L CA 2.179 56.948 54.840 -0.118 0.000 0.755 146 L CB -0.980 40.942 42.059 -0.229 0.000 0.889 146 L HN 0.439 nan 8.230 nan 0.000 0.432 147 Y N -0.135 120.196 120.300 0.053 0.000 2.181 147 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 147 Y C 2.765 178.727 175.900 0.104 0.000 1.146 147 Y CA 1.681 59.831 58.100 0.082 0.000 1.164 147 Y CB -0.768 37.725 38.460 0.055 0.000 0.982 147 Y HN 0.249 nan 8.280 nan 0.000 0.515 148 S N -0.588 115.243 115.700 0.219 0.000 2.356 148 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 148 S C 2.224 176.948 174.600 0.206 0.000 1.032 148 S CA 1.459 59.764 58.200 0.175 0.000 1.005 148 S CB -0.732 62.527 63.200 0.097 0.000 0.867 148 S HN 0.207 nan 8.310 nan 0.000 0.449 149 V N 1.957 121.973 119.914 0.170 0.000 2.307 149 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 149 V C 2.660 178.940 176.094 0.310 0.000 1.045 149 V CA 1.648 64.085 62.300 0.228 0.000 1.024 149 V CB -1.194 30.721 31.823 0.152 0.000 0.651 149 V HN 0.533 nan 8.190 nan 0.000 0.449 150 A N 0.409 123.387 122.820 0.263 0.000 1.898 150 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 150 A C 2.058 179.791 177.584 0.248 0.000 1.181 150 A CA 1.979 54.186 52.037 0.283 0.000 0.620 150 A CB -0.634 18.530 19.000 0.275 0.000 0.819 150 A HN 0.577 nan 8.150 nan 0.000 0.442 151 N N -0.949 117.901 118.700 0.251 0.000 2.188 151 N HA -0.106 4.633 4.740 -0.000 0.000 0.184 151 N C 1.406 177.057 175.510 0.236 0.000 1.018 151 N CA 1.414 54.602 53.050 0.229 0.000 0.858 151 N CB -0.604 38.020 38.487 0.229 0.000 0.989 151 N HN 0.544 nan 8.380 nan 0.000 0.426 152 F N 2.078 122.126 119.950 0.164 0.000 2.102 152 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 152 F C 2.127 178.081 175.800 0.257 0.000 1.105 152 F CA 1.315 59.422 58.000 0.178 0.000 1.239 152 F CB -0.815 38.264 39.000 0.131 0.000 0.991 152 F HN -0.086 nan 8.300 nan 0.000 0.474 153 T N 0.452 115.018 114.554 0.020 0.000 2.708 153 T HA -0.167 4.182 4.350 -0.000 0.000 0.266 153 T C 2.200 176.858 174.700 -0.071 0.000 1.037 153 T CA 1.783 63.878 62.100 -0.008 0.000 1.146 153 T CB -0.752 68.232 68.868 0.193 0.000 0.865 153 T HN 0.160 nan 8.240 nan 0.000 0.435 154 V N 1.384 121.306 119.914 0.013 0.000 2.295 154 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 154 V C 2.890 178.978 176.094 -0.010 0.000 1.049 154 V CA 2.024 64.343 62.300 0.031 0.000 1.024 154 V CB -1.404 30.504 31.823 0.142 0.000 0.648 154 V HN 0.603 nan 8.190 nan 0.000 0.447 155 G N -0.794 108.005 108.800 -0.000 0.000 2.446 155 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 155 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 155 G C 1.442 176.307 174.900 -0.059 0.000 1.168 155 G CA 1.406 46.505 45.100 -0.002 0.000 0.771 155 G HN 0.699 nan 8.290 nan 0.000 0.551 156 H N 0.456 119.379 119.070 -0.245 0.000 2.321 156 H HA -0.049 4.506 4.556 -0.000 0.000 0.300 156 H C 2.606 177.832 175.328 -0.170 0.000 1.087 156 H CA 2.292 58.207 56.048 -0.222 0.000 1.319 156 H CB -0.251 29.256 29.762 -0.426 0.000 1.379 156 H HN 0.264 nan 8.280 nan 0.000 0.501 157 T N 0.954 115.395 114.554 -0.188 0.000 2.857 157 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 157 T C 2.246 176.796 174.700 -0.250 0.000 1.048 157 T CA 1.107 63.063 62.100 -0.241 0.000 1.139 157 T CB -0.277 68.489 68.868 -0.170 0.000 0.874 157 T HN 0.217 nan 8.240 nan 0.000 0.455 158 L N 0.943 122.068 121.223 -0.163 0.000 2.013 158 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 158 L C 2.895 179.668 176.870 -0.161 0.000 1.073 158 L CA 1.295 56.061 54.840 -0.124 0.000 0.753 158 L CB -0.442 41.580 42.059 -0.063 0.000 0.890 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 E N -0.391 119.699 120.200 -0.184 0.000 2.152 159 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 159 E C 1.925 178.361 176.600 -0.272 0.000 0.983 159 E CA 0.946 57.247 56.400 -0.165 0.000 0.818 159 E CB -0.105 29.540 29.700 -0.091 0.000 0.758 159 E HN 0.545 nan 8.360 nan 0.000 0.467 160 E N 1.269 121.165 120.200 -0.507 0.000 2.051 160 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 160 E C 2.013 178.228 176.600 -0.642 0.000 0.991 160 E CA 1.158 57.021 56.400 -0.896 0.000 0.799 160 E CB 0.086 29.153 29.700 -1.056 0.000 0.748 160 E HN 0.244 nan 8.360 nan 0.000 0.449 161 Q N -0.182 119.379 119.800 -0.398 0.000 2.119 161 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 161 Q C 2.214 178.109 176.000 -0.175 0.000 0.972 161 Q CA 1.085 56.734 55.803 -0.257 0.000 0.847 161 Q CB -0.100 28.529 28.738 -0.182 0.000 0.903 161 Q HN 0.371 nan 8.270 nan 0.000 0.433 162 A N 1.187 123.916 122.820 -0.151 0.000 1.940 162 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 162 A C 2.267 179.811 177.584 -0.067 0.000 1.176 162 A CA 1.691 53.675 52.037 -0.089 0.000 0.631 162 A CB -0.692 18.268 19.000 -0.067 0.000 0.814 162 A HN 0.402 nan 8.150 nan 0.000 0.446 163 A N -0.660 122.110 122.820 -0.083 0.000 1.968 163 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 163 A C 1.977 179.566 177.584 0.008 0.000 1.169 163 A CA 1.282 53.322 52.037 0.005 0.000 0.638 163 A CB -0.421 18.655 19.000 0.127 0.000 0.812 163 A HN 0.461 nan 8.150 nan 0.000 0.446 164 L N -0.021 121.161 121.223 -0.069 0.000 2.558 164 L HA 0.037 4.377 4.340 -0.000 0.000 0.225 164 L C 0.377 177.226 176.870 -0.035 0.000 1.128 164 L CA -0.061 54.754 54.840 -0.041 0.000 0.868 164 L CB -0.393 41.608 42.059 -0.096 0.000 1.006 164 L HN 0.109 nan 8.230 nan 0.000 0.454 165 T N 1.791 116.319 114.554 -0.042 0.000 2.916 165 T HA 0.102 4.452 4.350 -0.000 0.000 0.303 165 T C -2.236 172.456 174.700 -0.015 0.000 1.025 165 T CA -0.927 61.155 62.100 -0.031 0.000 1.142 165 T CB 0.331 69.179 68.868 -0.033 0.000 0.947 165 T HN -0.104 nan 8.240 nan 0.000 0.544 166 P HA 0.099 nan 4.420 nan 0.000 0.255 166 P C 1.070 178.369 177.300 -0.003 0.000 1.161 166 P CA 1.143 64.240 63.100 -0.006 0.000 0.768 166 P CB -0.152 31.544 31.700 -0.007 0.000 0.746 167 G N 2.359 111.160 108.800 0.002 0.000 2.234 167 G HA2 0.044 4.004 3.960 -0.000 0.000 0.235 167 G HA3 0.044 4.004 3.960 -0.000 0.000 0.235 167 G C 0.551 175.455 174.900 0.006 0.000 0.997 167 G CA 0.037 45.139 45.100 0.003 0.000 0.623 167 G HN 1.018 nan 8.290 nan 0.000 0.514 168 G N -1.163 107.641 108.800 0.006 0.000 2.660 168 G HA2 0.533 4.493 3.960 -0.000 0.000 0.215 168 G HA3 0.533 4.493 3.960 -0.000 0.000 0.215 168 G C 0.911 175.813 174.900 0.002 0.000 1.345 168 G CA 0.922 46.029 45.100 0.012 0.000 0.877 168 G HN 2.739 nan 8.290 nan 0.000 0.549 169 G N -2.492 106.312 108.800 0.006 0.000 2.353 169 G HA2 0.668 4.628 3.960 -0.000 0.000 0.308 169 G HA3 0.668 4.628 3.960 -0.000 0.000 0.308 169 G C 0.724 175.624 174.900 -0.001 0.000 1.418 169 G CA 1.303 46.402 45.100 -0.002 0.000 0.966 169 G HN 3.164 nan 8.290 nan 0.000 0.638 170 G N -0.190 108.607 108.800 -0.004 0.000 2.719 170 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 170 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 170 G C -0.912 173.992 174.900 0.005 0.000 1.201 170 G CA 0.446 45.545 45.100 -0.002 0.000 0.768 170 G HN 1.099 nan 8.290 nan 0.000 0.629 171 P HA 0.017 nan 4.420 nan 0.000 0.223 171 P C 1.213 178.513 177.300 0.000 0.000 1.151 171 P CA 1.060 64.160 63.100 0.001 0.000 0.787 171 P CB 0.173 31.876 31.700 0.004 0.000 0.788 172 L N -0.129 121.103 121.223 0.016 0.000 3.218 172 L HA 0.282 4.621 4.340 -0.000 0.000 0.279 172 L C 0.496 177.393 176.870 0.044 0.000 1.287 172 L CA -0.576 54.276 54.840 0.020 0.000 1.024 172 L CB -0.021 42.055 42.059 0.028 0.000 1.409 172 L HN -0.138 nan 8.230 nan 0.000 0.580 173 D N 1.850 122.275 120.400 0.042 0.000 2.472 173 D HA -0.075 4.564 4.640 -0.000 0.000 0.248 173 D C 1.132 177.465 176.300 0.055 0.000 1.174 173 D CA 0.336 54.376 54.000 0.066 0.000 0.883 173 D CB 1.176 42.003 40.800 0.045 0.000 1.149 173 D HN 0.449 nan 8.370 nan 0.000 0.488 174 E N 3.725 123.972 120.200 0.078 0.000 2.082 174 E HA -0.325 4.025 4.350 -0.000 0.000 0.215 174 E C 1.867 178.480 176.600 0.022 0.000 1.048 174 E CA 2.129 58.552 56.400 0.040 0.000 0.869 174 E CB -0.508 29.201 29.700 0.015 0.000 0.773 174 E HN 0.496 nan 8.360 nan 0.000 0.466 175 A N 0.748 123.584 122.820 0.027 0.000 1.902 175 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 175 A C 2.484 180.075 177.584 0.011 0.000 1.181 175 A CA 2.186 54.233 52.037 0.017 0.000 0.623 175 A CB -1.224 17.788 19.000 0.021 0.000 0.818 175 A HN 0.359 nan 8.150 nan 0.000 0.443 176 T N 0.514 115.075 114.554 0.012 0.000 2.684 176 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 176 T C 1.835 176.529 174.700 -0.009 0.000 1.036 176 T CA 1.461 63.563 62.100 0.002 0.000 1.148 176 T CB -0.476 68.393 68.868 0.002 0.000 0.863 176 T HN 0.337 nan 8.240 nan 0.000 0.436 177 L N 0.657 121.872 121.223 -0.013 0.000 1.997 177 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 177 L C 2.880 179.742 176.870 -0.013 0.000 1.074 177 L CA 1.970 56.793 54.840 -0.028 0.000 0.763 177 L CB -0.430 41.616 42.059 -0.022 0.000 0.890 177 L HN 0.230 nan 8.230 nan 0.000 0.434 178 R N 0.285 120.784 120.500 -0.001 0.000 2.134 178 R HA -0.262 4.078 4.340 -0.000 0.000 0.248 178 R C 1.981 178.290 176.300 0.014 0.000 1.143 178 R CA 2.406 58.510 56.100 0.008 0.000 0.957 178 R CB -0.268 30.036 30.300 0.006 0.000 0.867 178 R HN 0.521 nan 8.270 nan 0.000 0.441 179 E N -0.387 119.819 120.200 0.011 0.000 2.158 179 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 179 E C 1.936 178.553 176.600 0.027 0.000 0.982 179 E CA 0.806 57.217 56.400 0.017 0.000 0.823 179 E CB -0.051 29.657 29.700 0.013 0.000 0.766 179 E HN 0.509 nan 8.360 nan 0.000 0.468 180 A N 1.429 124.261 122.820 0.019 0.000 2.066 180 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 180 A C 1.244 178.887 177.584 0.097 0.000 1.157 180 A CA 0.271 52.328 52.037 0.034 0.000 0.670 180 A CB 0.040 19.025 19.000 -0.024 0.000 0.804 180 A HN 0.061 nan 8.150 nan 0.000 0.453 181 V N 0.073 120.036 119.914 0.082 0.000 2.607 181 V HA 0.589 4.709 4.120 -0.000 0.000 0.289 181 V C 0.387 176.558 176.094 0.128 0.000 1.053 181 V CA 0.211 62.604 62.300 0.156 0.000 0.996 181 V CB 1.092 32.969 31.823 0.091 0.000 0.995 181 V HN 0.549 nan 8.190 nan 0.000 0.476 182 A N 3.232 126.139 122.820 0.146 0.000 2.515 182 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 182 A C 0.725 178.332 177.584 0.038 0.000 1.094 182 A CA 0.036 52.110 52.037 0.062 0.000 0.718 182 A CB 1.623 20.641 19.000 0.030 0.000 1.307 182 A HN 1.108 nan 8.150 nan 0.000 0.408 183 A N 0.499 123.321 122.820 0.004 0.000 2.015 183 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 183 A C 1.917 179.467 177.584 -0.058 0.000 1.163 183 A CA 2.206 54.227 52.037 -0.025 0.000 0.646 183 A CB -0.815 18.168 19.000 -0.028 0.000 0.806 183 A HN 1.655 nan 8.150 nan 0.000 0.448 184 G N -1.069 107.698 108.800 -0.055 0.000 2.534 184 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 184 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 184 G C 1.414 176.234 174.900 -0.135 0.000 1.128 184 G CA 1.856 46.909 45.100 -0.079 0.000 0.784 184 G HN 0.663 nan 8.290 nan 0.000 0.542 185 T N -3.883 110.559 114.554 -0.186 0.000 3.028 185 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 185 T C 0.446 174.728 174.700 -0.698 0.000 0.979 185 T CA -0.161 61.682 62.100 -0.429 0.000 1.004 185 T CB 0.243 68.807 68.868 -0.506 0.000 1.120 185 T HN 0.060 nan 8.240 nan 0.000 0.482 186 Y N 2.594 122.885 120.300 -0.014 0.000 2.658 186 Y HA 0.443 4.992 4.550 -0.000 0.000 0.362 186 Y C -2.138 173.740 175.900 -0.037 0.000 1.017 186 Y CA -2.929 55.168 58.100 -0.005 0.000 1.134 186 Y CB 1.383 39.852 38.460 0.015 0.000 1.144 186 Y HN 0.090 nan 8.280 nan 0.000 0.655 187 P HA -0.187 nan 4.420 nan 0.000 0.218 187 P C 1.124 178.322 177.300 -0.170 0.000 1.149 187 P CA 1.806 64.816 63.100 -0.150 0.000 0.817 187 P CB 0.456 31.984 31.700 -0.287 0.000 0.785 188 H N -0.336 118.771 119.070 0.063 0.000 2.395 188 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 188 H C 2.215 177.569 175.328 0.043 0.000 1.070 188 H CA 0.862 56.937 56.048 0.045 0.000 1.356 188 H CB -0.641 29.147 29.762 0.044 0.000 1.401 188 H HN 0.152 nan 8.280 nan 0.000 0.524 189 L N 0.152 121.476 121.223 0.169 0.000 2.093 189 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 189 L C 2.905 179.815 176.870 0.068 0.000 1.085 189 L CA 0.853 55.752 54.840 0.099 0.000 0.755 189 L CB -0.547 41.562 42.059 0.084 0.000 0.904 189 L HN 0.180 nan 8.230 nan 0.000 0.435 190 A N 0.438 123.299 122.820 0.069 0.000 1.877 190 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 190 A C 2.549 180.147 177.584 0.022 0.000 1.186 190 A CA 1.866 53.926 52.037 0.039 0.000 0.620 190 A CB -0.736 18.279 19.000 0.025 0.000 0.822 190 A HN 0.391 nan 8.150 nan 0.000 0.443 191 A N -0.630 122.202 122.820 0.019 0.000 1.972 191 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 191 A C 2.184 179.782 177.584 0.023 0.000 1.169 191 A CA 2.280 54.328 52.037 0.018 0.000 0.635 191 A CB -0.992 18.024 19.000 0.026 0.000 0.810 191 A HN 0.852 nan 8.150 nan 0.000 0.446 192 T N -3.140 111.432 114.554 0.030 0.000 3.105 192 T HA 0.333 4.682 4.350 -0.000 0.000 0.253 192 T C 1.486 176.188 174.700 0.004 0.000 1.047 192 T CA 0.084 62.192 62.100 0.014 0.000 0.944 192 T CB -0.209 68.665 68.868 0.011 0.000 1.016 192 T HN 0.240 nan 8.240 nan 0.000 0.544 193 L N 1.103 122.332 121.223 0.010 0.000 2.051 193 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 193 L C -0.524 176.346 176.870 -0.000 0.000 1.076 193 L CA 1.915 56.759 54.840 0.006 0.000 0.758 193 L CB -1.234 40.831 42.059 0.010 0.000 0.890 193 L HN 0.268 nan 8.230 nan 0.000 0.433 194 P HA -0.166 nan 4.420 nan 0.000 0.216 194 P C 1.825 179.123 177.300 -0.003 0.000 1.153 194 P CA 1.369 64.465 63.100 -0.006 0.000 0.858 194 P CB 0.039 31.735 31.700 -0.007 0.000 0.789 195 V N -0.798 119.116 119.914 -0.000 0.000 2.323 195 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 195 V C 2.479 178.599 176.094 0.043 0.000 1.041 195 V CA 1.528 63.840 62.300 0.020 0.000 1.025 195 V CB -1.404 30.401 31.823 -0.029 0.000 0.656 195 V HN 0.042 nan 8.190 nan 0.000 0.451 196 L N 0.983 122.206 121.223 -0.001 0.000 2.079 196 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 196 L C 2.466 179.351 176.870 0.025 0.000 1.081 196 L CA 2.104 56.942 54.840 -0.002 0.000 0.752 196 L CB -0.913 41.139 42.059 -0.011 0.000 0.896 196 L HN 0.603 nan 8.230 nan 0.000 0.433 197 T N -4.938 109.620 114.554 0.006 0.000 3.086 197 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 197 T C 0.876 175.539 174.700 -0.061 0.000 1.074 197 T CA -0.212 61.878 62.100 -0.016 0.000 0.988 197 T CB 0.093 68.954 68.868 -0.013 0.000 0.988 197 T HN 0.070 nan 8.240 nan 0.000 0.530 198 S N 2.599 118.262 115.700 -0.060 0.000 2.552 198 S HA 0.136 4.605 4.470 -0.000 0.000 0.289 198 S C 1.479 175.866 174.600 -0.355 0.000 1.304 198 S CA 0.267 58.375 58.200 -0.153 0.000 1.063 198 S CB 0.368 63.499 63.200 -0.115 0.000 0.848 198 S HN 0.664 nan 8.310 nan 0.000 0.499 199 T N 0.804 115.154 114.554 -0.340 0.000 3.219 199 T HA 0.135 4.484 4.350 -0.000 0.000 0.249 199 T C 0.274 174.638 174.700 -0.560 0.000 1.099 199 T CA -0.257 61.549 62.100 -0.491 0.000 0.988 199 T CB -0.099 68.656 68.868 -0.190 0.000 0.999 199 T HN 0.476 nan 8.240 nan 0.000 0.550 200 D N 0.826 120.904 120.400 -0.537 0.000 2.713 200 D HA 0.215 4.855 4.640 -0.000 0.000 0.229 200 D C 0.202 176.189 176.300 -0.522 0.000 1.136 200 D CA -0.941 52.823 54.000 -0.394 0.000 1.010 200 D CB -0.642 39.994 40.800 -0.273 0.000 1.084 200 D HN 0.230 nan 8.370 nan 0.000 0.495 201 F N 0.119 119.966 119.950 -0.172 0.000 2.171 201 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 201 F C 2.531 178.423 175.800 0.154 0.000 1.090 201 F CA 0.900 58.901 58.000 0.001 0.000 1.293 201 F CB -0.676 38.365 39.000 0.068 0.000 1.013 201 F HN 0.181 nan 8.300 nan 0.000 0.486 202 T N -0.079 114.629 114.554 0.256 0.000 2.708 202 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 202 T C 2.344 177.185 174.700 0.235 0.000 1.037 202 T CA 1.434 63.672 62.100 0.230 0.000 1.146 202 T CB -0.728 68.224 68.868 0.139 0.000 0.865 202 T HN 0.304 nan 8.240 nan 0.000 0.435 203 A N 1.169 124.064 122.820 0.125 0.000 1.908 203 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 203 A C 1.934 179.692 177.584 0.291 0.000 1.181 203 A CA 1.869 53.993 52.037 0.144 0.000 0.627 203 A CB -1.016 18.016 19.000 0.052 0.000 0.818 203 A HN 0.729 nan 8.150 nan 0.000 0.445 204 H N -2.850 116.360 119.070 0.234 0.000 2.353 204 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 204 H C 1.980 177.533 175.328 0.374 0.000 1.090 204 H CA 1.376 57.605 56.048 0.301 0.000 1.327 204 H CB -0.199 29.784 29.762 0.367 0.000 1.383 204 H HN 0.585 nan 8.280 nan 0.000 0.508 205 F N 2.253 122.347 119.950 0.240 0.000 2.102 205 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 205 F C 2.264 178.166 175.800 0.169 0.000 1.105 205 F CA 1.284 59.264 58.000 -0.035 0.000 1.239 205 F CB -0.098 38.681 39.000 -0.369 0.000 0.991 205 F HN 0.014 nan 8.300 nan 0.000 0.474 206 E N -0.129 120.125 120.200 0.091 0.000 2.118 206 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 206 E C 2.181 178.759 176.600 -0.036 0.000 0.992 206 E CA 1.383 57.763 56.400 -0.033 0.000 0.804 206 E CB -1.010 28.744 29.700 0.090 0.000 0.741 206 E HN 0.535 nan 8.360 nan 0.000 0.458 207 F N 1.230 121.160 119.950 -0.033 0.000 2.102 207 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 207 F C 2.259 177.969 175.800 -0.151 0.000 1.105 207 F CA 1.934 59.905 58.000 -0.049 0.000 1.239 207 F CB -0.514 38.503 39.000 0.028 0.000 0.991 207 F HN 0.024 nan 8.300 nan 0.000 0.474 208 G N 0.346 109.113 108.800 -0.055 0.000 2.418 208 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.217 208 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.217 208 G C 1.559 175.985 174.900 -0.789 0.000 1.158 208 G CA 0.892 45.684 45.100 -0.513 0.000 0.771 208 G HN 0.392 nan 8.290 nan 0.000 0.545 209 L N 0.531 121.388 121.223 -0.610 0.000 2.046 209 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 209 L C 2.732 179.378 176.870 -0.373 0.000 1.077 209 L CA 1.850 56.392 54.840 -0.496 0.000 0.747 209 L CB -0.624 41.105 42.059 -0.550 0.000 0.896 209 L HN 0.206 nan 8.230 nan 0.000 0.432 210 R N -1.070 119.212 120.500 -0.364 0.000 2.096 210 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 210 R C 2.282 178.369 176.300 -0.355 0.000 1.127 210 R CA 1.376 57.284 56.100 -0.319 0.000 0.968 210 R CB -0.230 29.889 30.300 -0.301 0.000 0.861 210 R HN 0.389 nan 8.270 nan 0.000 0.440 211 L N 0.378 121.305 121.223 -0.492 0.000 1.989 211 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 211 L C 2.379 179.088 176.870 -0.268 0.000 1.071 211 L CA 1.448 56.042 54.840 -0.411 0.000 0.749 211 L CB -0.585 41.200 42.059 -0.456 0.000 0.890 211 L HN 0.278 nan 8.230 nan 0.000 0.431 212 L N -0.543 120.503 121.223 -0.296 0.000 2.012 212 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 212 L C 2.550 179.368 176.870 -0.087 0.000 1.073 212 L CA 1.296 56.023 54.840 -0.189 0.000 0.748 212 L CB -0.482 41.450 42.059 -0.211 0.000 0.891 212 L HN 0.275 nan 8.230 nan 0.000 0.431 213 L N -0.766 120.399 121.223 -0.097 0.000 2.056 213 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 213 L C 2.240 179.148 176.870 0.064 0.000 1.078 213 L CA 0.890 55.732 54.840 0.003 0.000 0.749 213 L CB -0.597 41.394 42.059 -0.113 0.000 0.901 213 L HN 0.240 nan 8.230 nan 0.000 0.433 214 D N 0.277 120.657 120.400 -0.034 0.000 2.117 214 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 214 D C 2.133 178.456 176.300 0.038 0.000 0.987 214 D CA 1.538 55.533 54.000 -0.008 0.000 0.829 214 D CB -0.348 40.405 40.800 -0.079 0.000 0.961 214 D HN 0.328 nan 8.370 nan 0.000 0.460 215 G N 0.691 109.493 108.800 0.005 0.000 2.418 215 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 215 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 215 G C 1.806 176.761 174.900 0.092 0.000 1.158 215 G CA 0.346 45.459 45.100 0.023 0.000 0.771 215 G HN 0.258 nan 8.290 nan 0.000 0.545 216 L N -0.399 120.908 121.223 0.140 0.000 2.083 216 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 216 L C 2.970 180.080 176.870 0.399 0.000 1.083 216 L CA 1.151 56.136 54.840 0.242 0.000 0.752 216 L CB -0.315 41.842 42.059 0.163 0.000 0.899 216 L HN 0.163 nan 8.230 nan 0.000 0.433 217 R N -0.122 120.633 120.500 0.425 0.000 2.096 217 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 217 R C 2.337 178.738 176.300 0.168 0.000 1.127 217 R CA 1.361 57.683 56.100 0.370 0.000 0.968 217 R CB -0.222 30.272 30.300 0.324 0.000 0.861 217 R HN 0.375 nan 8.270 nan 0.000 0.440 218 A N 0.200 123.093 122.820 0.123 0.000 1.930 218 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 218 A C 2.115 179.728 177.584 0.048 0.000 1.175 218 A CA 1.651 53.726 52.037 0.063 0.000 0.627 218 A CB -0.488 18.538 19.000 0.043 0.000 0.815 218 A HN 0.331 nan 8.150 nan 0.000 0.443 219 V N -2.016 117.946 119.914 0.080 0.000 3.129 219 V HA 0.117 4.236 4.120 -0.000 0.000 0.259 219 V C 1.279 177.377 176.094 0.007 0.000 1.116 219 V CA 0.770 63.106 62.300 0.061 0.000 1.127 219 V CB -1.100 30.779 31.823 0.093 0.000 0.742 219 V HN 0.508 nan 8.190 nan 0.000 0.474 220 R N 0.000 120.463 120.500 -0.061 0.000 2.786 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 220 R CA 0.000 55.836 56.100 -0.440 0.000 0.921 220 R CB 0.000 29.808 30.300 -0.821 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535