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 3n3a_1_B DATA FIRST_RESID 6 DATA SEQUENCE ISAINWNKIS DDKDLEVWNR LTSNFWLPEK VPLSNDIPAW QTLTVVEQQL DATA SEQUENCE TMRVFTGLTL LDTLQNVIGA PSLMPDALTP HEEAVLSNIS FMEAVHARSY DATA SEQUENCE SSIFSTLCQT KDVDAAYAWS EENAPLQRKA QIIQQHYRGD DPLKKKIASV DATA SEQUENCE FLESFLFYSG FWLPMYFSSR GKLTNTADLI RLIIRDEAVH GYYIGYKYQK DATA SEQUENCE NMEKISLGQR EELKSFAFDL LLELYDNELQ YTDELYAETP WADDVKAFLC DATA SEQUENCE YNANKALMNL GYEPLFPAEM AEVNPAILAA LS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.093 176.117 -0.040 0.000 1.063 6 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 6 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 7 S N 3.506 119.173 115.700 -0.054 0.000 2.537 7 S HA 0.778 5.255 4.470 0.013 0.000 0.301 7 S C 0.204 174.763 174.600 -0.068 0.000 1.092 7 S CA -0.615 57.550 58.200 -0.058 0.000 1.048 7 S CB 2.049 65.207 63.200 -0.068 0.000 1.053 7 S HN 0.711 nan 8.310 nan 0.000 0.501 8 A N 2.420 125.207 122.820 -0.055 0.000 2.491 8 A HA 0.360 4.688 4.320 0.013 0.000 0.261 8 A C 0.093 177.629 177.584 -0.081 0.000 1.101 8 A CA -0.247 51.760 52.037 -0.050 0.000 0.772 8 A CB -0.371 18.613 19.000 -0.027 0.000 1.043 8 A HN 0.875 nan 8.150 nan 0.000 0.501 9 I N 2.775 123.285 120.570 -0.100 0.000 2.588 9 I HA 0.076 4.254 4.170 0.013 0.000 0.283 9 I C -0.054 176.001 176.117 -0.103 0.000 1.119 9 I CA -0.049 61.131 61.300 -0.199 0.000 1.419 9 I CB 0.443 38.279 38.000 -0.273 0.000 1.394 9 I HN 0.710 nan 8.210 nan 0.000 0.562 10 N N 7.042 125.661 118.700 -0.135 0.000 2.524 10 N HA 0.157 4.904 4.740 0.013 0.000 0.261 10 N C -0.442 175.104 175.510 0.061 0.000 0.998 10 N CA -0.503 52.554 53.050 0.011 0.000 0.915 10 N CB 0.679 39.173 38.487 0.013 0.000 1.187 10 N HN 0.576 nan 8.380 nan 0.000 0.507 11 W N 1.826 123.159 121.300 0.056 0.000 3.077 11 W HA 0.214 4.881 4.660 0.012 0.000 0.245 11 W C 0.960 177.451 176.519 -0.047 0.000 1.316 11 W CA -0.195 57.151 57.345 0.001 0.000 1.537 11 W CB 0.276 29.683 29.460 -0.089 0.000 1.131 11 W HN 0.467 nan 8.180 nan 0.000 0.695 12 N N 0.237 119.020 118.700 0.139 0.000 2.230 12 N HA 0.021 4.769 4.740 0.013 0.000 0.202 12 N C 0.226 175.751 175.510 0.025 0.000 1.119 12 N CA 0.458 53.551 53.050 0.072 0.000 0.851 12 N CB 0.262 38.790 38.487 0.067 0.000 0.990 12 N HN -0.006 nan 8.380 nan 0.000 0.497 13 K N 1.471 121.875 120.400 0.007 0.000 2.877 13 K HA 0.289 4.617 4.320 0.013 0.000 0.176 13 K C -0.473 176.076 176.600 -0.084 0.000 1.075 13 K CA -0.404 55.874 56.287 -0.015 0.000 0.939 13 K CB 1.031 33.537 32.500 0.010 0.000 1.237 13 K HN -0.065 nan 8.250 nan 0.000 0.607 14 I N 1.505 121.970 120.570 -0.175 0.000 2.471 14 I HA 0.022 4.200 4.170 0.013 0.000 0.286 14 I C 1.433 177.455 176.117 -0.158 0.000 1.079 14 I CA 0.391 61.483 61.300 -0.347 0.000 1.398 14 I CB 1.074 38.915 38.000 -0.265 0.000 1.403 14 I HN 0.243 nan 8.210 nan 0.000 0.530 15 S N 3.497 119.123 115.700 -0.124 0.000 2.406 15 S HA -0.024 4.454 4.470 0.013 0.000 0.224 15 S C 0.554 175.154 174.600 -0.001 0.000 1.030 15 S CA 0.537 58.724 58.200 -0.022 0.000 0.958 15 S CB 0.098 63.313 63.200 0.025 0.000 0.811 15 S HN 0.704 nan 8.310 nan 0.000 0.489 16 D N 0.525 120.925 120.400 0.000 0.000 2.542 16 D HA 0.230 4.877 4.640 0.013 0.000 0.252 16 D C -0.521 175.810 176.300 0.052 0.000 1.222 16 D CA -0.376 53.664 54.000 0.068 0.000 0.895 16 D CB 1.217 42.108 40.800 0.152 0.000 1.207 16 D HN -0.235 nan 8.370 nan 0.000 0.558 17 D N 2.284 122.712 120.400 0.047 0.000 2.228 17 D HA -0.163 4.484 4.640 0.013 0.000 0.203 17 D C 1.592 177.936 176.300 0.075 0.000 0.988 17 D CA 0.818 54.844 54.000 0.043 0.000 0.864 17 D CB 0.478 41.301 40.800 0.039 0.000 0.928 17 D HN 0.375 nan 8.370 nan 0.000 0.469 18 K N 0.829 121.278 120.400 0.081 0.000 2.147 18 K HA -0.112 4.215 4.320 0.013 0.000 0.205 18 K C 1.474 178.213 176.600 0.231 0.000 1.049 18 K CA 0.725 57.067 56.287 0.091 0.000 0.936 18 K CB -0.315 32.100 32.500 -0.142 0.000 0.722 18 K HN 0.230 nan 8.250 nan 0.000 0.446 19 D N 0.960 121.526 120.400 0.278 0.000 2.104 19 D HA -0.170 4.478 4.640 0.013 0.000 0.194 19 D C 1.946 178.423 176.300 0.295 0.000 0.994 19 D CA 0.785 54.970 54.000 0.307 0.000 0.830 19 D CB -0.181 40.757 40.800 0.230 0.000 0.959 19 D HN 0.053 nan 8.370 nan 0.000 0.452 20 L N 1.250 122.618 121.223 0.242 0.000 2.072 20 L HA -0.074 4.273 4.340 0.013 0.000 0.205 20 L C 1.968 179.001 176.870 0.271 0.000 1.079 20 L CA 1.611 56.648 54.840 0.329 0.000 0.752 20 L CB -0.435 41.757 42.059 0.221 0.000 0.906 20 L HN -0.068 nan 8.230 nan 0.000 0.436 21 E N -0.931 119.370 120.200 0.169 0.000 2.058 21 E HA -0.220 4.138 4.350 0.013 0.000 0.194 21 E C 2.125 178.785 176.600 0.100 0.000 0.997 21 E CA 1.754 58.223 56.400 0.114 0.000 0.801 21 E CB -0.193 29.554 29.700 0.078 0.000 0.746 21 E HN 0.407 nan 8.360 nan 0.000 0.450 22 V N 1.068 121.034 119.914 0.087 0.000 2.379 22 V HA -0.202 3.925 4.120 0.013 0.000 0.245 22 V C 1.943 178.057 176.094 0.032 0.000 1.044 22 V CA 1.347 63.640 62.300 -0.013 0.000 1.036 22 V CB -0.645 31.008 31.823 -0.283 0.000 0.664 22 V HN 0.541 nan 8.190 nan 0.000 0.453 23 W N 1.624 122.907 121.300 -0.027 0.000 2.317 23 W HA -0.277 4.391 4.660 0.013 0.000 0.318 23 W C 2.242 178.755 176.519 -0.010 0.000 1.227 23 W CA 2.332 59.692 57.345 0.024 0.000 1.269 23 W CB -0.532 29.010 29.460 0.137 0.000 1.155 23 W HN 0.334 nan 8.180 nan 0.000 0.484 24 N N 0.686 119.462 118.700 0.125 0.000 2.084 24 N HA -0.200 4.548 4.740 0.013 0.000 0.190 24 N C 1.770 177.236 175.510 -0.073 0.000 1.030 24 N CA 2.097 55.147 53.050 0.000 0.000 0.849 24 N CB -0.800 37.746 38.487 0.097 0.000 1.012 24 N HN 0.114 nan 8.380 nan 0.000 0.423 25 R N 1.160 121.641 120.500 -0.031 0.000 2.073 25 R HA 0.068 4.416 4.340 0.013 0.000 0.234 25 R C 2.190 178.465 176.300 -0.042 0.000 1.134 25 R CA 1.066 57.148 56.100 -0.031 0.000 0.952 25 R CB -0.686 29.604 30.300 -0.017 0.000 0.850 25 R HN 0.207 nan 8.270 nan 0.000 0.433 26 L N -0.181 121.002 121.223 -0.066 0.000 2.027 26 L HA -0.123 4.225 4.340 0.013 0.000 0.206 26 L C 2.479 179.292 176.870 -0.096 0.000 1.074 26 L CA 1.904 56.719 54.840 -0.041 0.000 0.745 26 L CB -0.874 41.176 42.059 -0.016 0.000 0.898 26 L HN 0.479 nan 8.230 nan 0.000 0.433 27 T N -3.423 110.950 114.554 -0.302 0.000 2.857 27 T HA -0.141 4.217 4.350 0.013 0.000 0.266 27 T C 2.009 176.631 174.700 -0.130 0.000 1.048 27 T CA 1.143 63.043 62.100 -0.334 0.000 1.139 27 T CB -0.524 67.886 68.868 -0.764 0.000 0.874 27 T HN 0.401 nan 8.240 nan 0.000 0.455 28 S N 1.696 117.328 115.700 -0.114 0.000 2.474 28 S HA -0.010 4.468 4.470 0.013 0.000 0.235 28 S C 1.618 176.244 174.600 0.043 0.000 0.997 28 S CA 0.710 58.892 58.200 -0.030 0.000 0.949 28 S CB -0.901 62.279 63.200 -0.033 0.000 0.766 28 S HN 0.695 nan 8.310 nan 0.000 0.517 29 N N 0.256 118.994 118.700 0.064 0.000 2.314 29 N HA 0.240 4.988 4.740 0.013 0.000 0.200 29 N C -0.363 175.292 175.510 0.242 0.000 1.135 29 N CA -0.378 52.747 53.050 0.124 0.000 0.835 29 N CB 0.039 38.584 38.487 0.097 0.000 0.989 29 N HN 0.452 nan 8.380 nan 0.000 0.478 30 F N 3.220 123.204 119.950 0.057 0.000 2.629 30 F HA -0.037 4.498 4.527 0.013 0.000 0.377 30 F C 0.125 176.008 175.800 0.138 0.000 1.101 30 F CA -0.038 57.979 58.000 0.029 0.000 1.301 30 F CB 0.341 39.329 39.000 -0.019 0.000 1.062 30 F HN 0.068 nan 8.300 nan 0.000 0.583 31 W N 6.300 127.069 121.300 -0.886 0.000 3.074 31 W HA 0.688 5.356 4.660 0.013 0.000 0.332 31 W C -2.635 173.382 176.519 -0.837 0.000 1.253 31 W CA -1.480 55.478 57.345 -0.644 0.000 1.180 31 W CB 0.747 30.015 29.460 -0.320 0.000 1.445 31 W HN 0.532 nan 8.180 nan 0.000 0.573 32 L N 1.886 122.941 121.223 -0.280 0.000 2.393 32 L HA 0.383 4.730 4.340 0.013 0.000 0.260 32 L C -1.304 175.637 176.870 0.117 0.000 1.002 32 L CA -2.151 52.515 54.840 -0.290 0.000 0.818 32 L CB 3.148 45.093 42.059 -0.190 0.000 1.369 32 L HN 0.082 nan 8.230 nan 0.000 0.412 33 P HA -0.136 nan 4.420 nan 0.000 0.220 33 P C 0.709 178.031 177.300 0.037 0.000 1.148 33 P CA 1.115 64.287 63.100 0.120 0.000 0.803 33 P CB 0.418 32.132 31.700 0.023 0.000 0.782 34 E N 0.374 120.584 120.200 0.017 0.000 2.265 34 E HA -0.127 4.231 4.350 0.013 0.000 0.196 34 E C 1.776 178.387 176.600 0.018 0.000 0.996 34 E CA 1.014 57.420 56.400 0.011 0.000 0.832 34 E CB -0.539 29.169 29.700 0.014 0.000 0.756 34 E HN 0.386 nan 8.360 nan 0.000 0.491 35 K N -0.137 120.284 120.400 0.037 0.000 2.432 35 K HA 0.064 4.392 4.320 0.013 0.000 0.196 35 K C -0.064 176.538 176.600 0.004 0.000 1.038 35 K CA 0.264 56.571 56.287 0.033 0.000 0.986 35 K CB 0.569 33.105 32.500 0.060 0.000 0.782 35 K HN -0.046 nan 8.250 nan 0.000 0.485 36 V N 3.197 123.105 119.914 -0.009 0.000 2.394 36 V HA 0.144 4.272 4.120 0.013 0.000 0.282 36 V C -2.372 173.697 176.094 -0.041 0.000 1.031 36 V CA -1.904 60.368 62.300 -0.046 0.000 0.881 36 V CB 1.261 33.032 31.823 -0.086 0.000 0.982 36 V HN -0.011 nan 8.190 nan 0.000 0.451 37 P HA 0.231 nan 4.420 nan 0.000 0.230 37 P C 1.018 178.293 177.300 -0.042 0.000 1.791 37 P CA -0.016 63.063 63.100 -0.034 0.000 1.020 37 P CB 0.043 31.726 31.700 -0.029 0.000 1.977 38 L N 0.299 121.491 121.223 -0.051 0.000 2.081 38 L HA -0.251 4.097 4.340 0.013 0.000 0.212 38 L C 2.362 179.201 176.870 -0.052 0.000 1.080 38 L CA 2.050 56.853 54.840 -0.063 0.000 0.754 38 L CB -1.059 40.950 42.059 -0.084 0.000 0.893 38 L HN 0.267 nan 8.230 nan 0.000 0.433 39 S N -0.635 115.040 115.700 -0.042 0.000 2.419 39 S HA -0.221 4.257 4.470 0.013 0.000 0.235 39 S C 1.442 176.031 174.600 -0.019 0.000 1.019 39 S CA 1.627 59.808 58.200 -0.032 0.000 0.982 39 S CB -0.909 62.277 63.200 -0.023 0.000 0.789 39 S HN 0.557 nan 8.310 nan 0.000 0.490 40 N N 1.474 120.162 118.700 -0.019 0.000 2.573 40 N HA -0.027 4.721 4.740 0.013 0.000 0.187 40 N C 0.346 175.854 175.510 -0.004 0.000 1.107 40 N CA 0.844 53.887 53.050 -0.012 0.000 0.918 40 N CB -0.103 38.373 38.487 -0.017 0.000 0.966 40 N HN 0.372 nan 8.380 nan 0.000 0.448 41 D N 0.368 120.766 120.400 -0.003 0.000 2.340 41 D HA 0.089 4.736 4.640 0.013 0.000 0.220 41 D C 1.641 177.982 176.300 0.067 0.000 1.039 41 D CA 0.072 54.086 54.000 0.022 0.000 0.866 41 D CB 0.169 40.980 40.800 0.018 0.000 0.913 41 D HN 0.293 nan 8.370 nan 0.000 0.523 42 I N 1.451 122.051 120.570 0.049 0.000 2.163 42 I HA -0.225 3.952 4.170 0.013 0.000 0.243 42 I C -0.598 175.596 176.117 0.129 0.000 1.085 42 I CA 1.245 62.601 61.300 0.093 0.000 1.347 42 I CB -1.170 36.859 38.000 0.049 0.000 1.044 42 I HN 0.022 nan 8.210 nan 0.000 0.408 43 P HA -0.221 nan 4.420 nan 0.000 0.215 43 P C 1.539 178.866 177.300 0.045 0.000 1.157 43 P CA 2.083 65.213 63.100 0.050 0.000 0.874 43 P CB -0.080 31.634 31.700 0.023 0.000 0.790 44 A N -0.593 122.250 122.820 0.039 0.000 1.883 44 A HA -0.224 4.104 4.320 0.013 0.000 0.217 44 A C 2.270 179.859 177.584 0.009 0.000 1.186 44 A CA 1.630 53.668 52.037 0.001 0.000 0.624 44 A CB -2.054 16.935 19.000 -0.018 0.000 0.822 44 A HN 0.317 nan 8.150 nan 0.000 0.444 45 W N 0.618 121.861 121.300 -0.095 0.000 2.321 45 W HA -0.223 4.445 4.660 0.013 0.000 0.306 45 W C 1.771 178.255 176.519 -0.059 0.000 1.217 45 W CA 2.152 59.446 57.345 -0.084 0.000 1.257 45 W CB -0.230 29.210 29.460 -0.035 0.000 1.145 45 W HN 0.404 nan 8.180 nan 0.000 0.509 46 Q N -0.441 119.386 119.800 0.046 0.000 2.291 46 Q HA -0.135 4.213 4.340 0.013 0.000 0.206 46 Q C 2.111 178.038 176.000 -0.122 0.000 0.976 46 Q CA 2.230 58.006 55.803 -0.044 0.000 0.875 46 Q CB -1.015 27.754 28.738 0.051 0.000 0.927 46 Q HN 0.488 nan 8.270 nan 0.000 0.450 47 T N -2.957 111.526 114.554 -0.119 0.000 3.100 47 T HA 0.184 4.541 4.350 0.013 0.000 0.253 47 T C 1.003 175.611 174.700 -0.154 0.000 1.118 47 T CA -0.168 61.866 62.100 -0.109 0.000 1.058 47 T CB -0.023 68.803 68.868 -0.070 0.000 0.953 47 T HN -0.008 nan 8.240 nan 0.000 0.515 48 L N 3.371 124.431 121.223 -0.272 0.000 2.439 48 L HA 0.306 4.654 4.340 0.013 0.000 0.269 48 L C 1.273 177.998 176.870 -0.242 0.000 1.179 48 L CA -0.744 53.923 54.840 -0.289 0.000 0.828 48 L CB 0.550 42.305 42.059 -0.507 0.000 1.106 48 L HN 0.324 nan 8.230 nan 0.000 0.467 49 T N -0.975 113.501 114.554 -0.131 0.000 2.802 49 T HA 0.102 4.459 4.350 0.013 0.000 0.305 49 T C 1.304 175.905 174.700 -0.164 0.000 1.053 49 T CA -0.885 61.146 62.100 -0.115 0.000 1.058 49 T CB 1.092 69.924 68.868 -0.060 0.000 0.988 49 T HN 0.289 nan 8.240 nan 0.000 0.539 50 V N 1.932 121.763 119.914 -0.137 0.000 2.407 50 V HA -0.153 3.975 4.120 0.013 0.000 0.248 50 V C 2.825 178.843 176.094 -0.127 0.000 1.055 50 V CA 1.463 63.682 62.300 -0.136 0.000 1.049 50 V CB -0.969 30.797 31.823 -0.095 0.000 0.662 50 V HN 0.832 nan 8.190 nan 0.000 0.455 51 V N 0.015 119.862 119.914 -0.113 0.000 2.252 51 V HA -0.331 3.796 4.120 0.013 0.000 0.249 51 V C 2.481 178.522 176.094 -0.088 0.000 1.056 51 V CA 2.427 64.656 62.300 -0.118 0.000 1.022 51 V CB -0.573 31.173 31.823 -0.129 0.000 0.641 51 V HN 0.625 nan 8.190 nan 0.000 0.445 52 E N -0.736 119.449 120.200 -0.026 0.000 2.077 52 E HA -0.253 4.104 4.350 0.013 0.000 0.193 52 E C 2.341 178.963 176.600 0.038 0.000 0.989 52 E CA 1.301 57.779 56.400 0.130 0.000 0.800 52 E CB -0.135 29.719 29.700 0.258 0.000 0.746 52 E HN 0.680 nan 8.360 nan 0.000 0.452 53 Q N 0.470 120.158 119.800 -0.187 0.000 2.046 53 Q HA -0.224 4.123 4.340 0.013 0.000 0.200 53 Q C 2.291 178.312 176.000 0.034 0.000 0.975 53 Q CA 1.354 56.985 55.803 -0.288 0.000 0.836 53 Q CB -0.143 28.269 28.738 -0.544 0.000 0.896 53 Q HN 0.283 nan 8.270 nan 0.000 0.428 54 Q N 0.722 120.487 119.800 -0.059 0.000 2.061 54 Q HA -0.221 4.127 4.340 0.013 0.000 0.204 54 Q C 2.166 178.055 176.000 -0.185 0.000 0.984 54 Q CA 1.310 57.045 55.803 -0.112 0.000 0.846 54 Q CB -0.138 28.492 28.738 -0.179 0.000 0.902 54 Q HN 0.323 nan 8.270 nan 0.000 0.421 55 L N 0.652 121.760 121.223 -0.192 0.000 2.012 55 L HA -0.180 4.168 4.340 0.013 0.000 0.210 55 L C 2.116 178.866 176.870 -0.201 0.000 1.073 55 L CA 2.522 57.196 54.840 -0.277 0.000 0.748 55 L CB -1.065 40.865 42.059 -0.215 0.000 0.891 55 L HN 0.220 nan 8.230 nan 0.000 0.431 56 T N -0.210 114.355 114.554 0.019 0.000 2.684 56 T HA -0.233 4.124 4.350 0.013 0.000 0.267 56 T C 1.910 176.644 174.700 0.057 0.000 1.036 56 T CA 2.261 64.413 62.100 0.087 0.000 1.148 56 T CB -0.292 68.876 68.868 0.501 0.000 0.863 56 T HN 0.351 nan 8.240 nan 0.000 0.436 57 M N 0.307 120.023 119.600 0.194 0.000 2.175 57 M HA -0.033 4.455 4.480 0.013 0.000 0.264 57 M C 2.526 178.829 176.300 0.006 0.000 1.063 57 M CA 1.491 56.910 55.300 0.200 0.000 1.119 57 M CB -0.288 32.352 32.600 0.067 0.000 1.377 57 M HN 0.099 nan 8.290 nan 0.000 0.415 58 R N -0.453 119.950 120.500 -0.160 0.000 2.092 58 R HA -0.071 4.277 4.340 0.013 0.000 0.231 58 R C 2.179 178.407 176.300 -0.119 0.000 1.119 58 R CA 1.058 57.032 56.100 -0.210 0.000 0.970 58 R CB -0.564 29.365 30.300 -0.618 0.000 0.864 58 R HN 0.196 nan 8.270 nan 0.000 0.440 59 V N 0.642 120.406 119.914 -0.250 0.000 2.255 59 V HA -0.268 3.859 4.120 0.013 0.000 0.247 59 V C 1.954 177.929 176.094 -0.199 0.000 1.051 59 V CA 1.879 64.001 62.300 -0.297 0.000 1.018 59 V CB -0.459 31.058 31.823 -0.510 0.000 0.641 59 V HN 0.159 nan 8.190 nan 0.000 0.445 60 F N 1.035 120.979 119.950 -0.009 0.000 2.259 60 F HA -0.115 4.420 4.527 0.013 0.000 0.298 60 F C 2.738 178.491 175.800 -0.078 0.000 1.088 60 F CA 1.480 59.399 58.000 -0.136 0.000 1.358 60 F CB -1.679 37.284 39.000 -0.063 0.000 1.040 60 F HN 0.345 nan 8.300 nan 0.000 0.505 61 T N -2.584 112.113 114.554 0.239 0.000 2.821 61 T HA -0.052 4.306 4.350 0.013 0.000 0.267 61 T C 2.424 177.191 174.700 0.111 0.000 1.046 61 T CA 1.198 63.337 62.100 0.065 0.000 1.139 61 T CB -1.176 67.539 68.868 -0.255 0.000 0.871 61 T HN 0.264 nan 8.240 nan 0.000 0.454 62 G N 1.889 110.738 108.800 0.081 0.000 2.433 62 G HA2 -0.042 3.925 3.960 0.013 0.000 0.216 62 G HA3 -0.042 3.925 3.960 0.013 0.000 0.216 62 G C 1.564 176.391 174.900 -0.122 0.000 1.186 62 G CA 0.753 45.883 45.100 0.050 0.000 0.779 62 G HN 0.511 nan 8.290 nan 0.000 0.543 63 L N 0.577 121.637 121.223 -0.272 0.000 2.079 63 L HA -0.113 4.234 4.340 0.013 0.000 0.210 63 L C 3.177 179.922 176.870 -0.209 0.000 1.081 63 L CA 1.608 56.156 54.840 -0.486 0.000 0.752 63 L CB -1.040 40.637 42.059 -0.638 0.000 0.896 63 L HN 0.207 nan 8.230 nan 0.000 0.433 64 T N 0.569 115.026 114.554 -0.161 0.000 2.684 64 T HA -0.231 4.127 4.350 0.013 0.000 0.267 64 T C 1.866 176.739 174.700 0.289 0.000 1.036 64 T CA 1.608 63.870 62.100 0.269 0.000 1.148 64 T CB -0.355 68.778 68.868 0.443 0.000 0.863 64 T HN 0.166 nan 8.240 nan 0.000 0.436 65 L N 0.866 122.215 121.223 0.209 0.000 2.012 65 L HA -0.040 4.308 4.340 0.013 0.000 0.210 65 L C 2.120 179.098 176.870 0.179 0.000 1.073 65 L CA 1.729 56.675 54.840 0.177 0.000 0.748 65 L CB -0.623 41.507 42.059 0.118 0.000 0.891 65 L HN 0.264 nan 8.230 nan 0.000 0.431 66 L N -1.173 120.145 121.223 0.157 0.000 2.131 66 L HA -0.100 4.248 4.340 0.013 0.000 0.206 66 L C 2.228 179.377 176.870 0.465 0.000 1.087 66 L CA 0.887 55.880 54.840 0.254 0.000 0.767 66 L CB -0.776 41.344 42.059 0.102 0.000 0.917 66 L HN 0.251 nan 8.230 nan 0.000 0.441 67 D N -0.278 120.458 120.400 0.561 0.000 2.144 67 D HA -0.127 4.520 4.640 0.013 0.000 0.200 67 D C 2.108 178.605 176.300 0.329 0.000 0.978 67 D CA 1.469 55.784 54.000 0.526 0.000 0.833 67 D CB 0.130 41.329 40.800 0.666 0.000 0.961 67 D HN 0.251 nan 8.370 nan 0.000 0.470 68 T N 1.565 116.293 114.554 0.290 0.000 2.684 68 T HA -0.182 4.175 4.350 0.013 0.000 0.267 68 T C 1.978 176.786 174.700 0.180 0.000 1.036 68 T CA 0.677 62.900 62.100 0.205 0.000 1.148 68 T CB -0.391 68.588 68.868 0.185 0.000 0.863 68 T HN 0.065 nan 8.240 nan 0.000 0.436 69 L N 1.305 122.652 121.223 0.206 0.000 2.013 69 L HA -0.153 4.195 4.340 0.013 0.000 0.212 69 L C 2.462 179.457 176.870 0.209 0.000 1.073 69 L CA 1.805 56.773 54.840 0.213 0.000 0.753 69 L CB -0.750 41.458 42.059 0.248 0.000 0.890 69 L HN 0.125 nan 8.230 nan 0.000 0.432 70 Q N -0.447 119.493 119.800 0.233 0.000 2.096 70 Q HA -0.236 4.111 4.340 0.013 0.000 0.204 70 Q C 2.188 178.227 176.000 0.065 0.000 0.982 70 Q CA 1.909 57.808 55.803 0.160 0.000 0.850 70 Q CB -0.734 28.126 28.738 0.202 0.000 0.901 70 Q HN 0.680 nan 8.270 nan 0.000 0.422 71 N N 0.054 118.805 118.700 0.085 0.000 2.135 71 N HA -0.111 4.637 4.740 0.013 0.000 0.186 71 N C 1.645 177.179 175.510 0.039 0.000 1.027 71 N CA 1.337 54.415 53.050 0.048 0.000 0.849 71 N CB -0.037 38.483 38.487 0.056 0.000 1.002 71 N HN -0.003 nan 8.380 nan 0.000 0.425 72 V N 0.108 120.057 119.914 0.059 0.000 2.488 72 V HA 0.030 4.157 4.120 0.013 0.000 0.246 72 V C 1.890 178.003 176.094 0.031 0.000 1.046 72 V CA 1.280 63.611 62.300 0.052 0.000 1.053 72 V CB -0.165 31.700 31.823 0.069 0.000 0.679 72 V HN 0.320 nan 8.190 nan 0.000 0.458 73 I N -1.141 119.443 120.570 0.022 0.000 3.873 73 I HA 0.239 4.416 4.170 0.013 0.000 0.284 73 I C 2.415 178.399 176.117 -0.222 0.000 1.186 73 I CA 0.951 62.242 61.300 -0.015 0.000 1.362 73 I CB -0.605 37.457 38.000 0.104 0.000 1.432 73 I HN 0.264 nan 8.210 nan 0.000 0.454 74 G N 1.437 110.032 108.800 -0.342 0.000 2.552 74 G HA2 -0.259 3.708 3.960 0.013 0.000 0.216 74 G HA3 -0.259 3.708 3.960 0.013 0.000 0.216 74 G C 1.788 176.380 174.900 -0.514 0.000 1.240 74 G CA 1.229 45.795 45.100 -0.889 0.000 0.796 74 G HN 0.418 nan 8.290 nan 0.000 0.568 75 A N 1.563 124.250 122.820 -0.222 0.000 1.877 75 A HA 0.058 4.385 4.320 0.013 0.000 0.216 75 A C 0.825 178.353 177.584 -0.094 0.000 1.186 75 A CA 2.166 54.129 52.037 -0.123 0.000 0.620 75 A CB -1.254 17.706 19.000 -0.067 0.000 0.822 75 A HN 0.400 nan 8.150 nan 0.000 0.443 76 P HA -0.152 nan 4.420 nan 0.000 0.218 76 P C 1.795 179.062 177.300 -0.055 0.000 1.148 76 P CA 1.853 64.927 63.100 -0.043 0.000 0.822 76 P CB -0.205 31.480 31.700 -0.026 0.000 0.784 77 S N -0.947 114.686 115.700 -0.113 0.000 2.442 77 S HA -0.092 4.385 4.470 0.013 0.000 0.236 77 S C 1.726 176.300 174.600 -0.044 0.000 1.007 77 S CA 0.961 59.113 58.200 -0.080 0.000 0.965 77 S CB -1.454 61.670 63.200 -0.127 0.000 0.773 77 S HN 0.116 nan 8.310 nan 0.000 0.504 78 L N -0.041 121.149 121.223 -0.055 0.000 2.446 78 L HA 0.194 4.542 4.340 0.013 0.000 0.219 78 L C 2.637 179.507 176.870 0.001 0.000 1.116 78 L CA 0.390 55.221 54.840 -0.015 0.000 0.844 78 L CB -0.556 41.497 42.059 -0.011 0.000 0.970 78 L HN 0.312 nan 8.230 nan 0.000 0.457 79 M N 0.663 120.263 119.600 0.001 0.000 2.108 79 M HA -0.119 4.369 4.480 0.013 0.000 0.261 79 M C -0.335 175.969 176.300 0.006 0.000 1.066 79 M CA 1.934 57.242 55.300 0.013 0.000 1.107 79 M CB -1.522 31.087 32.600 0.016 0.000 1.356 79 M HN 0.097 nan 8.290 nan 0.000 0.406 80 P HA -0.106 nan 4.420 nan 0.000 0.226 80 P C -0.044 177.252 177.300 -0.007 0.000 1.153 80 P CA 1.269 64.368 63.100 -0.002 0.000 0.777 80 P CB -0.224 31.476 31.700 0.000 0.000 0.794 81 D N -0.396 120.000 120.400 -0.005 0.000 2.340 81 D HA 0.162 4.810 4.640 0.013 0.000 0.217 81 D C 0.794 177.081 176.300 -0.021 0.000 1.081 81 D CA -0.068 53.924 54.000 -0.013 0.000 0.842 81 D CB 0.088 40.883 40.800 -0.008 0.000 0.934 81 D HN 0.090 nan 8.370 nan 0.000 0.511 82 A N 0.740 123.553 122.820 -0.012 0.000 2.511 82 A HA 0.128 4.455 4.320 0.013 0.000 0.242 82 A C 1.319 178.890 177.584 -0.022 0.000 1.069 82 A CA -0.096 51.936 52.037 -0.008 0.000 0.763 82 A CB 0.298 19.305 19.000 0.012 0.000 1.001 82 A HN 0.191 nan 8.150 nan 0.000 0.498 83 L N 1.637 122.845 121.223 -0.025 0.000 2.270 83 L HA 0.066 4.414 4.340 0.013 0.000 0.210 83 L C 1.314 178.174 176.870 -0.016 0.000 1.104 83 L CA 1.302 56.124 54.840 -0.029 0.000 0.804 83 L CB -0.346 41.687 42.059 -0.043 0.000 0.937 83 L HN 0.930 nan 8.230 nan 0.000 0.450 84 T N -5.776 108.778 114.554 0.000 0.000 2.901 84 T HA 0.361 4.719 4.350 0.013 0.000 0.293 84 T C -2.267 172.377 174.700 -0.093 0.000 1.084 84 T CA -1.773 60.320 62.100 -0.012 0.000 1.008 84 T CB 1.929 70.858 68.868 0.100 0.000 1.170 84 T HN -0.310 nan 8.240 nan 0.000 0.509 85 P HA -0.050 nan 4.420 nan 0.000 0.221 85 P C 0.885 177.906 177.300 -0.464 0.000 1.150 85 P CA 1.289 64.164 63.100 -0.376 0.000 0.800 85 P CB -0.156 31.229 31.700 -0.525 0.000 0.787 86 H N -0.043 118.822 119.070 -0.343 0.000 2.389 86 H HA -0.057 4.506 4.556 0.013 0.000 0.299 86 H C 2.263 177.550 175.328 -0.069 0.000 1.081 86 H CA 1.395 57.141 56.048 -0.502 0.000 1.345 86 H CB -0.541 28.805 29.762 -0.694 0.000 1.393 86 H HN 0.252 nan 8.280 nan 0.000 0.520 87 E N 1.388 121.683 120.200 0.158 0.000 2.077 87 E HA -0.223 4.134 4.350 0.013 0.000 0.193 87 E C 1.703 178.434 176.600 0.218 0.000 0.989 87 E CA 1.101 57.675 56.400 0.290 0.000 0.800 87 E CB 0.074 29.912 29.700 0.229 0.000 0.746 87 E HN 0.587 nan 8.360 nan 0.000 0.452 88 E N 0.055 120.312 120.200 0.095 0.000 2.097 88 E HA -0.245 4.112 4.350 0.013 0.000 0.196 88 E C 2.030 178.712 176.600 0.137 0.000 1.000 88 E CA 1.114 57.561 56.400 0.079 0.000 0.804 88 E CB -0.171 29.532 29.700 0.006 0.000 0.740 88 E HN 0.389 nan 8.360 nan 0.000 0.454 89 A N 0.736 123.650 122.820 0.157 0.000 1.898 89 A HA -0.121 4.207 4.320 0.013 0.000 0.216 89 A C 2.479 180.348 177.584 0.475 0.000 1.181 89 A CA 1.046 53.254 52.037 0.285 0.000 0.620 89 A CB -0.500 18.672 19.000 0.287 0.000 0.819 89 A HN 0.114 nan 8.150 nan 0.000 0.442 90 V N 0.153 120.356 119.914 0.481 0.000 2.343 90 V HA -0.244 3.884 4.120 0.013 0.000 0.247 90 V C 2.521 178.781 176.094 0.276 0.000 1.051 90 V CA 1.873 64.443 62.300 0.451 0.000 1.036 90 V CB -0.764 31.235 31.823 0.293 0.000 0.654 90 V HN 0.569 nan 8.190 nan 0.000 0.451 91 L N -0.275 121.102 121.223 0.256 0.000 2.191 91 L HA -0.158 4.190 4.340 0.013 0.000 0.212 91 L C 2.588 179.532 176.870 0.124 0.000 1.103 91 L CA 1.370 56.308 54.840 0.163 0.000 0.769 91 L CB -0.539 41.605 42.059 0.141 0.000 0.908 91 L HN 0.299 nan 8.230 nan 0.000 0.438 92 S N -0.335 115.467 115.700 0.169 0.000 2.368 92 S HA -0.179 4.298 4.470 0.013 0.000 0.224 92 S C 1.838 176.546 174.600 0.180 0.000 1.029 92 S CA 1.333 59.629 58.200 0.159 0.000 0.988 92 S CB -0.383 62.923 63.200 0.177 0.000 0.838 92 S HN 0.508 nan 8.310 nan 0.000 0.462 93 N N 1.573 120.398 118.700 0.209 0.000 2.084 93 N HA -0.099 4.648 4.740 0.013 0.000 0.190 93 N C 1.748 177.325 175.510 0.112 0.000 1.030 93 N CA 1.286 54.440 53.050 0.173 0.000 0.849 93 N CB -0.273 38.251 38.487 0.060 0.000 1.012 93 N HN 0.378 nan 8.380 nan 0.000 0.423 94 I N 0.485 121.065 120.570 0.017 0.000 2.163 94 I HA -0.257 3.920 4.170 0.013 0.000 0.243 94 I C 2.690 178.744 176.117 -0.105 0.000 1.085 94 I CA 1.009 62.204 61.300 -0.175 0.000 1.347 94 I CB -0.468 37.327 38.000 -0.342 0.000 1.044 94 I HN 0.193 nan 8.210 nan 0.000 0.408 95 S N 0.660 116.351 115.700 -0.015 0.000 2.359 95 S HA -0.244 4.234 4.470 0.013 0.000 0.224 95 S C 2.062 176.681 174.600 0.033 0.000 1.035 95 S CA 1.565 59.770 58.200 0.009 0.000 1.018 95 S CB -0.455 62.772 63.200 0.044 0.000 0.876 95 S HN 0.459 nan 8.310 nan 0.000 0.448 96 F N 2.146 122.065 119.950 -0.051 0.000 2.134 96 F HA -0.040 4.495 4.527 0.013 0.000 0.299 96 F C 2.018 177.737 175.800 -0.134 0.000 1.097 96 F CA 1.616 59.579 58.000 -0.063 0.000 1.264 96 F CB -0.531 38.450 39.000 -0.031 0.000 1.001 96 F HN 0.190 nan 8.300 nan 0.000 0.479 97 M N 0.510 119.785 119.600 -0.542 0.000 2.279 97 M HA -0.132 4.356 4.480 0.013 0.000 0.264 97 M C 1.967 177.735 176.300 -0.887 0.000 1.062 97 M CA 1.176 56.002 55.300 -0.790 0.000 1.099 97 M CB -1.256 31.098 32.600 -0.411 0.000 1.394 97 M HN 0.199 nan 8.290 nan 0.000 0.426 98 E N 0.533 120.430 120.200 -0.505 0.000 2.077 98 E HA -0.108 4.250 4.350 0.013 0.000 0.193 98 E C 2.152 178.632 176.600 -0.201 0.000 0.989 98 E CA 1.496 57.709 56.400 -0.311 0.000 0.800 98 E CB -0.545 29.124 29.700 -0.052 0.000 0.746 98 E HN 0.493 nan 8.360 nan 0.000 0.452 99 A N 1.306 124.003 122.820 -0.204 0.000 1.908 99 A HA -0.158 4.169 4.320 0.013 0.000 0.218 99 A C 2.662 180.103 177.584 -0.239 0.000 1.181 99 A CA 1.667 53.624 52.037 -0.133 0.000 0.627 99 A CB -0.769 18.207 19.000 -0.040 0.000 0.818 99 A HN 0.144 nan 8.150 nan 0.000 0.445 100 V N -0.207 119.394 119.914 -0.522 0.000 2.343 100 V HA -0.312 3.815 4.120 0.013 0.000 0.247 100 V C 2.269 178.141 176.094 -0.370 0.000 1.051 100 V CA 2.295 64.231 62.300 -0.606 0.000 1.036 100 V CB -1.256 29.921 31.823 -1.077 0.000 0.654 100 V HN 0.751 nan 8.190 nan 0.000 0.451 101 H N 0.123 119.005 119.070 -0.313 0.000 2.290 101 H HA -0.153 4.411 4.556 0.013 0.000 0.298 101 H C 2.381 177.516 175.328 -0.322 0.000 1.087 101 H CA 1.183 57.124 56.048 -0.178 0.000 1.291 101 H CB -0.167 29.630 29.762 0.058 0.000 1.369 101 H HN 0.474 nan 8.280 nan 0.000 0.492 102 A N 1.444 124.317 122.820 0.088 0.000 1.908 102 A HA -0.201 4.126 4.320 0.013 0.000 0.218 102 A C 2.327 179.951 177.584 0.067 0.000 1.181 102 A CA 1.352 53.518 52.037 0.215 0.000 0.627 102 A CB -0.461 18.686 19.000 0.245 0.000 0.818 102 A HN 0.221 nan 8.150 nan 0.000 0.445 103 R N 0.689 121.163 120.500 -0.043 0.000 2.096 103 R HA -0.132 4.216 4.340 0.013 0.000 0.235 103 R C 2.440 178.669 176.300 -0.119 0.000 1.127 103 R CA 2.127 58.197 56.100 -0.049 0.000 0.968 103 R CB -0.666 29.584 30.300 -0.084 0.000 0.861 103 R HN 0.661 nan 8.270 nan 0.000 0.440 104 S N -0.389 115.162 115.700 -0.250 0.000 2.399 104 S HA -0.145 4.332 4.470 0.013 0.000 0.231 104 S C 1.914 176.281 174.600 -0.389 0.000 1.022 104 S CA 0.917 58.951 58.200 -0.277 0.000 0.983 104 S CB -0.614 62.479 63.200 -0.179 0.000 0.803 104 S HN 0.367 nan 8.310 nan 0.000 0.480 105 Y N 2.477 122.648 120.300 -0.216 0.000 2.181 105 Y HA 0.018 4.575 4.550 0.013 0.000 0.288 105 Y C 3.097 178.597 175.900 -0.666 0.000 1.146 105 Y CA 0.604 58.386 58.100 -0.531 0.000 1.164 105 Y CB -1.232 37.033 38.460 -0.326 0.000 0.982 105 Y HN 0.250 nan 8.280 nan 0.000 0.515 106 S N -0.475 115.187 115.700 -0.063 0.000 2.382 106 S HA -0.194 4.283 4.470 0.013 0.000 0.228 106 S C 2.260 176.858 174.600 -0.003 0.000 1.027 106 S CA 1.389 59.652 58.200 0.106 0.000 0.991 106 S CB -0.452 62.858 63.200 0.184 0.000 0.823 106 S HN 0.459 nan 8.310 nan 0.000 0.469 107 S N 1.639 117.284 115.700 -0.091 0.000 2.370 107 S HA -0.037 4.440 4.470 0.013 0.000 0.226 107 S C 1.777 176.292 174.600 -0.141 0.000 1.033 107 S CA 1.109 59.254 58.200 -0.092 0.000 1.011 107 S CB -0.423 62.716 63.200 -0.102 0.000 0.852 107 S HN 0.439 nan 8.310 nan 0.000 0.457 108 I N 0.645 121.050 120.570 -0.276 0.000 2.142 108 I HA -0.192 3.986 4.170 0.013 0.000 0.240 108 I C 1.989 177.985 176.117 -0.202 0.000 1.078 108 I CA 1.274 62.380 61.300 -0.323 0.000 1.343 108 I CB -0.481 37.195 38.000 -0.540 0.000 1.046 108 I HN 0.186 nan 8.210 nan 0.000 0.405 109 F N 0.603 120.500 119.950 -0.087 0.000 2.095 109 F HA -0.245 4.289 4.527 0.012 0.000 0.298 109 F C 2.997 178.742 175.800 -0.092 0.000 1.104 109 F CA 1.577 59.527 58.000 -0.084 0.000 1.232 109 F CB -1.473 37.534 39.000 0.012 0.000 0.987 109 F HN 0.042 nan 8.300 nan 0.000 0.475 110 S N -0.728 115.052 115.700 0.134 0.000 2.368 110 S HA -0.168 4.310 4.470 0.013 0.000 0.225 110 S C 2.085 176.680 174.600 -0.008 0.000 1.030 110 S CA 2.037 60.273 58.200 0.061 0.000 0.999 110 S CB -0.493 62.737 63.200 0.051 0.000 0.844 110 S HN 0.420 nan 8.310 nan 0.000 0.459 111 T N 1.845 116.368 114.554 -0.053 0.000 2.851 111 T HA 0.176 4.534 4.350 0.013 0.000 0.262 111 T C 1.647 176.260 174.700 -0.144 0.000 1.043 111 T CA 1.231 63.280 62.100 -0.085 0.000 1.140 111 T CB -0.129 68.681 68.868 -0.096 0.000 0.872 111 T HN 0.329 nan 8.240 nan 0.000 0.446 112 L N -0.432 120.635 121.223 -0.259 0.000 2.500 112 L HA 0.287 4.635 4.340 0.013 0.000 0.219 112 L C 0.567 177.054 176.870 -0.639 0.000 1.057 112 L CA -0.025 54.495 54.840 -0.534 0.000 0.854 112 L CB 0.283 41.833 42.059 -0.848 0.000 1.078 112 L HN 0.249 nan 8.230 nan 0.000 0.480 113 C N -0.059 119.018 119.300 -0.372 0.000 2.401 113 C HA 0.468 4.936 4.460 0.013 0.000 0.356 113 C C 0.089 175.074 174.990 -0.009 0.000 1.192 113 C CA -1.030 57.875 59.018 -0.189 0.000 2.028 113 C CB 1.560 29.237 27.740 -0.104 0.000 2.344 113 C HN 0.227 nan 8.230 nan 0.000 0.525 114 Q N 0.936 120.778 119.800 0.070 0.000 2.267 114 Q HA 0.204 4.552 4.340 0.013 0.000 0.255 114 Q C 1.069 177.087 176.000 0.031 0.000 0.923 114 Q CA 0.147 55.986 55.803 0.060 0.000 0.925 114 Q CB 1.005 29.794 28.738 0.084 0.000 1.195 114 Q HN 0.801 nan 8.270 nan 0.000 0.417 115 T N 2.631 117.203 114.554 0.030 0.000 2.699 115 T HA -0.240 4.117 4.350 0.013 0.000 0.268 115 T C 1.641 176.353 174.700 0.020 0.000 1.036 115 T CA 2.105 64.220 62.100 0.026 0.000 1.147 115 T CB 0.036 68.927 68.868 0.037 0.000 0.862 115 T HN 0.645 nan 8.240 nan 0.000 0.446 116 K N 1.214 121.630 120.400 0.026 0.000 2.063 116 K HA -0.180 4.148 4.320 0.013 0.000 0.208 116 K C 1.622 178.231 176.600 0.016 0.000 1.048 116 K CA 1.922 58.224 56.287 0.026 0.000 0.928 116 K CB -0.337 32.180 32.500 0.028 0.000 0.713 116 K HN 0.216 nan 8.250 nan 0.000 0.442 117 D N 1.214 121.622 120.400 0.013 0.000 2.117 117 D HA -0.085 4.563 4.640 0.013 0.000 0.198 117 D C 2.232 178.492 176.300 -0.066 0.000 0.982 117 D CA 1.024 55.025 54.000 0.000 0.000 0.828 117 D CB -0.225 40.605 40.800 0.048 0.000 0.967 117 D HN 0.081 nan 8.370 nan 0.000 0.464 118 V N 1.821 121.661 119.914 -0.123 0.000 2.295 118 V HA -0.225 3.902 4.120 0.013 0.000 0.246 118 V C 1.882 177.872 176.094 -0.174 0.000 1.049 118 V CA 1.812 63.912 62.300 -0.333 0.000 1.024 118 V CB -0.417 31.171 31.823 -0.393 0.000 0.648 118 V HN 0.054 nan 8.190 nan 0.000 0.447 119 D N 0.341 120.750 120.400 0.014 0.000 2.144 119 D HA -0.110 4.538 4.640 0.013 0.000 0.199 119 D C 2.195 178.560 176.300 0.109 0.000 0.984 119 D CA 1.573 55.652 54.000 0.132 0.000 0.834 119 D CB -0.347 40.508 40.800 0.093 0.000 0.955 119 D HN 0.449 nan 8.370 nan 0.000 0.465 120 A N 0.940 123.789 122.820 0.049 0.000 1.933 120 A HA -0.020 4.307 4.320 0.013 0.000 0.218 120 A C 2.302 179.936 177.584 0.083 0.000 1.175 120 A CA 2.023 54.098 52.037 0.063 0.000 0.628 120 A CB -0.606 18.415 19.000 0.035 0.000 0.814 120 A HN 0.233 nan 8.150 nan 0.000 0.444 121 A N -1.356 121.456 122.820 -0.014 0.000 1.898 121 A HA -0.084 4.243 4.320 0.013 0.000 0.216 121 A C 2.079 179.701 177.584 0.063 0.000 1.181 121 A CA 1.426 53.440 52.037 -0.038 0.000 0.620 121 A CB -0.861 18.006 19.000 -0.220 0.000 0.819 121 A HN 0.610 nan 8.150 nan 0.000 0.442 122 Y N -0.077 120.245 120.300 0.036 0.000 2.165 122 Y HA -0.220 4.338 4.550 0.013 0.000 0.286 122 Y C 2.940 178.897 175.900 0.095 0.000 1.155 122 Y CA 1.031 59.171 58.100 0.066 0.000 1.164 122 Y CB -0.216 38.260 38.460 0.026 0.000 0.978 122 Y HN 0.376 nan 8.280 nan 0.000 0.513 123 A N -0.607 122.362 122.820 0.248 0.000 1.877 123 A HA -0.258 4.070 4.320 0.013 0.000 0.216 123 A C 1.906 179.595 177.584 0.175 0.000 1.186 123 A CA 1.487 53.626 52.037 0.171 0.000 0.620 123 A CB -1.429 17.651 19.000 0.133 0.000 0.822 123 A HN 0.731 nan 8.150 nan 0.000 0.443 124 W N 1.223 122.542 121.300 0.032 0.000 2.318 124 W HA -0.230 4.437 4.660 0.012 0.000 0.313 124 W C 2.539 179.079 176.519 0.035 0.000 1.221 124 W CA 2.447 59.803 57.345 0.018 0.000 1.266 124 W CB -0.316 29.140 29.460 -0.007 0.000 1.150 124 W HN 0.291 nan 8.180 nan 0.000 0.496 125 S N 0.222 116.107 115.700 0.308 0.000 2.356 125 S HA -0.218 4.260 4.470 0.013 0.000 0.223 125 S C 1.592 176.195 174.600 0.005 0.000 1.032 125 S CA 1.552 59.851 58.200 0.164 0.000 1.005 125 S CB -0.504 62.847 63.200 0.252 0.000 0.867 125 S HN 0.311 nan 8.310 nan 0.000 0.449 126 E N 0.992 121.222 120.200 0.050 0.000 2.130 126 E HA -0.150 4.208 4.350 0.013 0.000 0.196 126 E C 1.529 178.087 176.600 -0.069 0.000 0.998 126 E CA 0.961 57.365 56.400 0.006 0.000 0.806 126 E CB -0.178 29.543 29.700 0.036 0.000 0.738 126 E HN 0.464 nan 8.360 nan 0.000 0.459 127 E N 0.559 120.683 120.200 -0.127 0.000 2.479 127 E HA 0.013 4.371 4.350 0.013 0.000 0.193 127 E C 0.129 176.546 176.600 -0.305 0.000 1.049 127 E CA -0.130 56.161 56.400 -0.182 0.000 0.870 127 E CB -0.431 29.174 29.700 -0.157 0.000 0.944 127 E HN 0.113 nan 8.360 nan 0.000 0.492 128 N N 0.628 119.087 118.700 -0.400 0.000 2.401 128 N HA 0.138 4.886 4.740 0.013 0.000 0.255 128 N C 0.825 176.177 175.510 -0.263 0.000 1.110 128 N CA 0.148 52.908 53.050 -0.483 0.000 0.949 128 N CB 1.028 39.114 38.487 -0.667 0.000 1.110 128 N HN -0.073 nan 8.380 nan 0.000 0.490 129 A N 5.803 128.499 122.820 -0.207 0.000 1.858 129 A HA -0.015 4.312 4.320 0.013 0.000 0.216 129 A C -0.470 177.037 177.584 -0.129 0.000 1.190 129 A CA 1.170 53.124 52.037 -0.138 0.000 0.617 129 A CB -1.328 17.609 19.000 -0.104 0.000 0.827 129 A HN 0.666 nan 8.150 nan 0.000 0.443 130 P HA -0.150 nan 4.420 nan 0.000 0.215 130 P C 1.671 178.814 177.300 -0.261 0.000 1.153 130 P CA 0.934 63.964 63.100 -0.116 0.000 0.853 130 P CB -0.105 31.597 31.700 0.003 0.000 0.788 131 L N -0.260 120.736 121.223 -0.378 0.000 1.989 131 L HA -0.207 4.141 4.340 0.013 0.000 0.211 131 L C 2.192 178.899 176.870 -0.273 0.000 1.071 131 L CA 2.065 56.599 54.840 -0.510 0.000 0.749 131 L CB -1.488 40.311 42.059 -0.434 0.000 0.890 131 L HN -0.097 nan 8.230 nan 0.000 0.431 132 Q N -0.422 119.266 119.800 -0.185 0.000 2.124 132 Q HA -0.226 4.121 4.340 0.013 0.000 0.202 132 Q C 2.420 178.358 176.000 -0.103 0.000 0.977 132 Q CA 1.698 57.430 55.803 -0.119 0.000 0.850 132 Q CB -0.490 28.191 28.738 -0.096 0.000 0.901 132 Q HN 0.571 nan 8.270 nan 0.000 0.429 133 R N 1.160 121.593 120.500 -0.112 0.000 2.081 133 R HA -0.141 4.207 4.340 0.013 0.000 0.235 133 R C 2.276 178.523 176.300 -0.088 0.000 1.131 133 R CA 1.714 57.762 56.100 -0.086 0.000 0.960 133 R CB -0.048 30.205 30.300 -0.077 0.000 0.856 133 R HN 0.126 nan 8.270 nan 0.000 0.436 134 K N -0.011 120.312 120.400 -0.127 0.000 2.032 134 K HA -0.153 4.175 4.320 0.013 0.000 0.209 134 K C 1.926 178.477 176.600 -0.081 0.000 1.048 134 K CA 1.698 57.913 56.287 -0.119 0.000 0.927 134 K CB -0.266 32.112 32.500 -0.204 0.000 0.712 134 K HN 0.250 nan 8.250 nan 0.000 0.441 135 A N 1.201 123.969 122.820 -0.087 0.000 1.902 135 A HA -0.247 4.081 4.320 0.013 0.000 0.217 135 A C 2.176 179.743 177.584 -0.030 0.000 1.181 135 A CA 1.784 53.798 52.037 -0.037 0.000 0.623 135 A CB -0.731 18.252 19.000 -0.028 0.000 0.818 135 A HN 0.654 nan 8.150 nan 0.000 0.443 136 Q N -0.227 119.546 119.800 -0.044 0.000 2.020 136 Q HA -0.174 4.173 4.340 0.013 0.000 0.202 136 Q C 2.004 177.964 176.000 -0.067 0.000 0.982 136 Q CA 1.935 57.711 55.803 -0.045 0.000 0.838 136 Q CB -0.293 28.417 28.738 -0.046 0.000 0.899 136 Q HN 0.685 nan 8.270 nan 0.000 0.423 137 I N 0.835 121.367 120.570 -0.063 0.000 2.163 137 I HA -0.314 3.864 4.170 0.013 0.000 0.243 137 I C 2.250 178.320 176.117 -0.079 0.000 1.085 137 I CA 0.818 62.078 61.300 -0.067 0.000 1.347 137 I CB -0.353 37.651 38.000 0.007 0.000 1.044 137 I HN 0.329 nan 8.210 nan 0.000 0.408 138 I N 1.038 121.568 120.570 -0.067 0.000 2.179 138 I HA -0.293 3.884 4.170 0.013 0.000 0.242 138 I C 2.756 178.643 176.117 -0.384 0.000 1.088 138 I CA 1.798 62.977 61.300 -0.201 0.000 1.357 138 I CB -1.477 36.417 38.000 -0.176 0.000 1.051 138 I HN 0.503 nan 8.210 nan 0.000 0.409 139 Q N 0.679 120.382 119.800 -0.161 0.000 2.230 139 Q HA -0.227 4.121 4.340 0.013 0.000 0.202 139 Q C 2.073 178.065 176.000 -0.014 0.000 0.963 139 Q CA 1.094 56.888 55.803 -0.014 0.000 0.866 139 Q CB -0.605 28.193 28.738 0.101 0.000 0.931 139 Q HN 0.589 nan 8.270 nan 0.000 0.452 140 Q N 0.425 120.162 119.800 -0.106 0.000 2.077 140 Q HA -0.237 4.111 4.340 0.013 0.000 0.206 140 Q C 1.826 177.734 176.000 -0.154 0.000 0.989 140 Q CA 1.742 57.452 55.803 -0.155 0.000 0.853 140 Q CB -0.069 28.511 28.738 -0.264 0.000 0.907 140 Q HN 0.610 nan 8.270 nan 0.000 0.418 141 H N -1.116 117.949 119.070 -0.008 0.000 2.395 141 H HA -0.107 4.456 4.556 0.013 0.000 0.299 141 H C 1.815 177.204 175.328 0.103 0.000 1.070 141 H CA 1.274 57.337 56.048 0.025 0.000 1.356 141 H CB -0.231 29.545 29.762 0.024 0.000 1.401 141 H HN 0.385 nan 8.280 nan 0.000 0.524 142 Y N 1.027 121.427 120.300 0.166 0.000 2.333 142 Y HA -0.080 4.477 4.550 0.013 0.000 0.290 142 Y C 2.260 178.204 175.900 0.073 0.000 1.144 142 Y CA 0.608 58.774 58.100 0.109 0.000 1.228 142 Y CB -0.062 38.456 38.460 0.097 0.000 0.985 142 Y HN 0.058 nan 8.280 nan 0.000 0.542 143 R N -0.046 120.577 120.500 0.205 0.000 2.297 143 R HA 0.162 4.509 4.340 0.013 0.000 0.197 143 R C 1.213 177.565 176.300 0.087 0.000 0.943 143 R CA 0.456 56.628 56.100 0.119 0.000 1.038 143 R CB -0.579 29.769 30.300 0.080 0.000 0.957 143 R HN 0.264 nan 8.270 nan 0.000 0.484 144 G N 1.607 110.466 108.800 0.099 0.000 2.611 144 G HA2 0.028 3.996 3.960 0.013 0.000 0.273 144 G HA3 0.028 3.996 3.960 0.013 0.000 0.273 144 G C 0.122 175.061 174.900 0.064 0.000 1.305 144 G CA -0.168 44.978 45.100 0.076 0.000 1.010 144 G HN 0.176 nan 8.290 nan 0.000 0.509 145 D N -1.689 118.736 120.400 0.041 0.000 2.368 145 D HA 0.060 4.707 4.640 0.013 0.000 0.218 145 D C -0.176 176.133 176.300 0.014 0.000 1.112 145 D CA -0.288 53.728 54.000 0.026 0.000 0.834 145 D CB 0.537 41.347 40.800 0.016 0.000 0.953 145 D HN 0.138 nan 8.370 nan 0.000 0.505 146 D N 1.451 121.858 120.400 0.013 0.000 2.427 146 D HA 0.148 4.795 4.640 0.013 0.000 0.226 146 D C -1.492 174.812 176.300 0.007 0.000 1.076 146 D CA -2.121 51.870 54.000 -0.016 0.000 0.849 146 D CB 2.224 42.980 40.800 -0.073 0.000 1.052 146 D HN -0.124 nan 8.370 nan 0.000 0.515 147 P HA -0.119 nan 4.420 nan 0.000 0.218 147 P C 1.722 179.051 177.300 0.048 0.000 1.148 147 P CA 0.685 63.802 63.100 0.029 0.000 0.822 147 P CB 0.593 32.297 31.700 0.007 0.000 0.784 148 L N -0.506 120.740 121.223 0.038 0.000 2.156 148 L HA -0.070 4.278 4.340 0.013 0.000 0.208 148 L C 2.589 179.533 176.870 0.123 0.000 1.095 148 L CA 1.477 56.395 54.840 0.129 0.000 0.770 148 L CB -0.806 41.310 42.059 0.096 0.000 0.914 148 L HN -0.100 nan 8.230 nan 0.000 0.439 149 K N 0.178 120.563 120.400 -0.026 0.000 2.217 149 K HA -0.111 4.216 4.320 0.013 0.000 0.202 149 K C 2.024 178.631 176.600 0.012 0.000 1.051 149 K CA 0.885 57.097 56.287 -0.125 0.000 0.952 149 K CB -0.014 32.236 32.500 -0.416 0.000 0.736 149 K HN 0.301 nan 8.250 nan 0.000 0.453 150 K N 1.182 121.647 120.400 0.109 0.000 2.057 150 K HA -0.136 4.192 4.320 0.013 0.000 0.207 150 K C 1.961 178.693 176.600 0.219 0.000 1.049 150 K CA 1.266 57.708 56.287 0.259 0.000 0.931 150 K CB -0.046 32.616 32.500 0.270 0.000 0.714 150 K HN 0.097 nan 8.250 nan 0.000 0.440 151 K N 0.894 121.356 120.400 0.104 0.000 2.057 151 K HA -0.056 4.272 4.320 0.013 0.000 0.206 151 K C 2.191 178.712 176.600 -0.132 0.000 1.050 151 K CA 1.082 57.389 56.287 0.035 0.000 0.935 151 K CB -0.180 32.363 32.500 0.072 0.000 0.715 151 K HN 0.078 nan 8.250 nan 0.000 0.439 152 I N 1.275 121.682 120.570 -0.271 0.000 2.127 152 I HA -0.333 3.844 4.170 0.013 0.000 0.241 152 I C 2.553 178.400 176.117 -0.451 0.000 1.075 152 I CA 1.434 62.405 61.300 -0.549 0.000 1.334 152 I CB -0.436 37.314 38.000 -0.416 0.000 1.040 152 I HN 0.164 nan 8.210 nan 0.000 0.405 153 A N -0.480 122.262 122.820 -0.130 0.000 1.902 153 A HA -0.245 4.083 4.320 0.013 0.000 0.217 153 A C 2.484 180.144 177.584 0.126 0.000 1.181 153 A CA 2.240 54.283 52.037 0.010 0.000 0.623 153 A CB -0.856 18.122 19.000 -0.037 0.000 0.818 153 A HN 0.406 nan 8.150 nan 0.000 0.443 154 S N -0.693 115.147 115.700 0.234 0.000 2.356 154 S HA -0.133 4.344 4.470 0.013 0.000 0.223 154 S C 1.925 176.649 174.600 0.207 0.000 1.032 154 S CA 1.671 60.061 58.200 0.316 0.000 1.005 154 S CB -0.478 62.895 63.200 0.288 0.000 0.867 154 S HN 0.309 nan 8.310 nan 0.000 0.449 155 V N 1.435 121.400 119.914 0.086 0.000 2.295 155 V HA -0.099 4.028 4.120 0.013 0.000 0.246 155 V C 2.206 178.469 176.094 0.280 0.000 1.049 155 V CA 1.693 64.055 62.300 0.104 0.000 1.024 155 V CB -0.892 30.893 31.823 -0.063 0.000 0.648 155 V HN 0.461 nan 8.190 nan 0.000 0.447 156 F N -0.485 119.565 119.950 0.166 0.000 2.171 156 F HA -0.114 4.422 4.527 0.014 0.000 0.300 156 F C 2.096 178.054 175.800 0.264 0.000 1.090 156 F CA 0.953 59.111 58.000 0.263 0.000 1.293 156 F CB -1.114 38.021 39.000 0.225 0.000 1.013 156 F HN 0.130 nan 8.300 nan 0.000 0.486 157 L N 0.324 121.785 121.223 0.398 0.000 1.994 157 L HA -0.166 4.181 4.340 0.013 0.000 0.208 157 L C 1.978 179.078 176.870 0.384 0.000 1.071 157 L CA 2.062 57.106 54.840 0.340 0.000 0.745 157 L CB -0.694 41.565 42.059 0.334 0.000 0.892 157 L HN 0.122 nan 8.230 nan 0.000 0.431 158 E N -1.925 118.432 120.200 0.261 0.000 2.431 158 E HA 0.087 4.445 4.350 0.013 0.000 0.200 158 E C 1.647 178.431 176.600 0.308 0.000 0.995 158 E CA 0.503 56.935 56.400 0.054 0.000 0.915 158 E CB 0.416 30.031 29.700 -0.143 0.000 0.930 158 E HN 0.371 nan 8.360 nan 0.000 0.496 159 S N 0.065 116.009 115.700 0.406 0.000 2.556 159 S HA 0.096 4.573 4.470 0.013 0.000 0.216 159 S C 0.453 175.351 174.600 0.497 0.000 0.970 159 S CA -0.077 58.400 58.200 0.461 0.000 0.912 159 S CB 0.255 63.633 63.200 0.297 0.000 0.790 159 S HN 0.252 nan 8.310 nan 0.000 0.504 160 F N 0.856 121.029 119.950 0.370 0.000 1.881 160 F HA 0.406 4.940 4.527 0.013 0.000 0.233 160 F C 0.972 176.975 175.800 0.337 0.000 1.186 160 F CA -0.126 58.019 58.000 0.241 0.000 1.298 160 F CB -0.702 38.367 39.000 0.114 0.000 1.756 160 F HN -0.035 nan 8.300 nan 0.000 0.431 161 L N -0.027 121.113 121.223 -0.139 0.000 2.083 161 L HA -0.168 4.179 4.340 0.013 0.000 0.209 161 L C 2.409 179.271 176.870 -0.014 0.000 1.083 161 L CA 1.596 56.225 54.840 -0.352 0.000 0.752 161 L CB -0.826 41.050 42.059 -0.305 0.000 0.899 161 L HN 0.157 nan 8.230 nan 0.000 0.433 162 F N -1.011 118.873 119.950 -0.110 0.000 2.307 162 F HA -0.268 4.266 4.527 0.012 0.000 0.301 162 F C 2.030 177.521 175.800 -0.515 0.000 1.076 162 F CA 1.140 58.896 58.000 -0.407 0.000 1.383 162 F CB -0.247 38.376 39.000 -0.628 0.000 1.055 162 F HN 0.031 nan 8.300 nan 0.000 0.526 163 Y N -0.570 119.802 120.300 0.121 0.000 2.571 163 Y HA -0.177 4.381 4.550 0.014 0.000 0.294 163 Y C 2.601 178.722 175.900 0.369 0.000 1.141 163 Y CA 0.877 59.159 58.100 0.304 0.000 1.308 163 Y CB -0.819 37.717 38.460 0.126 0.000 1.002 163 Y HN 0.050 nan 8.280 nan 0.000 0.551 164 S N -1.212 114.661 115.700 0.288 0.000 2.399 164 S HA -0.122 4.355 4.470 0.013 0.000 0.231 164 S C 2.276 177.055 174.600 0.299 0.000 1.022 164 S CA 1.109 59.462 58.200 0.255 0.000 0.983 164 S CB -0.892 62.412 63.200 0.173 0.000 0.803 164 S HN 0.433 nan 8.310 nan 0.000 0.480 165 G N 0.457 109.335 108.800 0.131 0.000 2.408 165 G HA2 0.107 4.075 3.960 0.013 0.000 0.213 165 G HA3 0.107 4.075 3.960 0.013 0.000 0.213 165 G C 1.016 176.062 174.900 0.243 0.000 1.177 165 G CA 0.217 45.348 45.100 0.053 0.000 0.802 165 G HN 0.472 nan 8.290 nan 0.000 0.533 166 F N -0.073 120.042 119.950 0.276 0.000 2.269 166 F HA 0.064 4.597 4.527 0.011 0.000 0.301 166 F C 2.157 178.175 175.800 0.364 0.000 1.082 166 F CA -0.400 57.776 58.000 0.293 0.000 1.360 166 F CB -0.817 38.282 39.000 0.165 0.000 1.041 166 F HN 0.354 nan 8.300 nan 0.000 0.512 167 W N 0.573 122.164 121.300 0.485 0.000 2.321 167 W HA -0.277 4.390 4.660 0.010 0.000 0.306 167 W C 2.288 178.791 176.519 -0.028 0.000 1.217 167 W CA 1.719 59.145 57.345 0.135 0.000 1.257 167 W CB -0.461 29.062 29.460 0.106 0.000 1.145 167 W HN 0.043 nan 8.180 nan 0.000 0.509 168 L N 1.978 123.350 121.223 0.248 0.000 1.994 168 L HA -0.098 4.250 4.340 0.013 0.000 0.208 168 L C -0.500 176.215 176.870 -0.258 0.000 1.071 168 L CA 2.289 57.090 54.840 -0.066 0.000 0.745 168 L CB -1.952 40.151 42.059 0.072 0.000 0.892 168 L HN -0.149 nan 8.230 nan 0.000 0.431 169 P HA -0.165 nan 4.420 nan 0.000 0.218 169 P C 1.839 179.112 177.300 -0.045 0.000 1.149 169 P CA 1.484 64.683 63.100 0.165 0.000 0.817 169 P CB -0.212 31.673 31.700 0.308 0.000 0.785 170 M N -1.556 117.928 119.600 -0.194 0.000 2.132 170 M HA -0.145 4.343 4.480 0.013 0.000 0.263 170 M C 2.364 178.347 176.300 -0.528 0.000 1.065 170 M CA 1.499 56.598 55.300 -0.335 0.000 1.122 170 M CB -1.893 30.468 32.600 -0.398 0.000 1.365 170 M HN -0.050 nan 8.290 nan 0.000 0.411 171 Y N 0.780 120.480 120.300 -1.000 0.000 2.114 171 Y HA -0.270 4.287 4.550 0.011 0.000 0.284 171 Y C 2.129 177.674 175.900 -0.592 0.000 1.143 171 Y CA 1.739 59.166 58.100 -1.121 0.000 1.135 171 Y CB -0.566 36.685 38.460 -2.016 0.000 0.980 171 Y HN 0.008 nan 8.280 nan 0.000 0.499 172 F N 0.031 119.707 119.950 -0.458 0.000 2.091 172 F HA -0.260 4.276 4.527 0.014 0.000 0.299 172 F C 3.078 178.677 175.800 -0.336 0.000 1.103 172 F CA 1.665 59.464 58.000 -0.335 0.000 1.228 172 F CB -1.613 37.342 39.000 -0.076 0.000 0.984 172 F HN 0.181 nan 8.300 nan 0.000 0.477 173 S N -0.149 115.496 115.700 -0.092 0.000 2.374 173 S HA -0.235 4.243 4.470 0.013 0.000 0.227 173 S C 2.382 176.856 174.600 -0.209 0.000 1.037 173 S CA 1.974 60.093 58.200 -0.134 0.000 1.024 173 S CB -0.727 62.394 63.200 -0.132 0.000 0.861 173 S HN 0.496 nan 8.310 nan 0.000 0.456 174 S N 0.525 116.027 115.700 -0.330 0.000 2.469 174 S HA 0.047 4.525 4.470 0.013 0.000 0.238 174 S C 1.631 176.043 174.600 -0.314 0.000 0.998 174 S CA 0.432 58.433 58.200 -0.332 0.000 0.957 174 S CB -0.345 62.608 63.200 -0.412 0.000 0.764 174 S HN 0.462 nan 8.310 nan 0.000 0.514 175 R N 0.558 120.848 120.500 -0.351 0.000 2.362 175 R HA 0.300 4.648 4.340 0.013 0.000 0.227 175 R C 1.453 177.670 176.300 -0.137 0.000 0.905 175 R CA 0.516 56.467 56.100 -0.247 0.000 1.067 175 R CB -0.418 29.709 30.300 -0.290 0.000 1.078 175 R HN 0.610 nan 8.270 nan 0.000 0.516 176 G N 1.935 110.661 108.800 -0.124 0.000 2.147 176 G HA2 -0.290 3.678 3.960 0.013 0.000 0.244 176 G HA3 -0.290 3.678 3.960 0.013 0.000 0.244 176 G C -0.156 174.703 174.900 -0.068 0.000 1.005 176 G CA 0.253 45.303 45.100 -0.084 0.000 0.713 176 G HN 0.249 nan 8.290 nan 0.000 0.515 177 K N -0.433 119.926 120.400 -0.068 0.000 2.318 177 K HA 0.671 4.999 4.320 0.013 0.000 0.249 177 K C 1.057 177.623 176.600 -0.056 0.000 0.942 177 K CA -1.085 55.153 56.287 -0.082 0.000 0.808 177 K CB 1.748 34.158 32.500 -0.150 0.000 1.189 177 K HN 0.350 nan 8.250 nan 0.000 0.428 178 L N 1.748 122.940 121.223 -0.052 0.000 3.739 178 L HA -0.285 4.063 4.340 0.013 0.000 0.442 178 L C 1.501 178.385 176.870 0.023 0.000 1.241 178 L CA 0.734 55.582 54.840 0.013 0.000 0.819 178 L CB -2.021 40.074 42.059 0.061 0.000 1.679 178 L HN 0.981 nan 8.230 nan 0.000 0.889 179 T N -5.128 109.419 114.554 -0.012 0.000 2.904 179 T HA -0.108 4.250 4.350 0.013 0.000 0.267 179 T C 1.500 176.176 174.700 -0.041 0.000 1.059 179 T CA 1.279 63.360 62.100 -0.031 0.000 1.137 179 T CB -0.028 68.814 68.868 -0.044 0.000 0.879 179 T HN 0.527 nan 8.240 nan 0.000 0.467 180 N N 1.157 119.834 118.700 -0.038 0.000 2.171 180 N HA -0.057 4.690 4.740 0.013 0.000 0.184 180 N C 2.024 177.492 175.510 -0.070 0.000 1.021 180 N CA 1.698 54.714 53.050 -0.058 0.000 0.854 180 N CB -0.574 37.882 38.487 -0.052 0.000 0.994 180 N HN 0.444 nan 8.380 nan 0.000 0.426 181 T N 1.585 116.116 114.554 -0.037 0.000 2.720 181 T HA -0.097 4.260 4.350 0.013 0.000 0.268 181 T C 2.085 176.774 174.700 -0.018 0.000 1.037 181 T CA 1.349 63.431 62.100 -0.030 0.000 1.144 181 T CB -0.272 68.635 68.868 0.063 0.000 0.864 181 T HN 0.326 nan 8.240 nan 0.000 0.444 182 A N 1.934 124.758 122.820 0.007 0.000 1.902 182 A HA -0.165 4.163 4.320 0.013 0.000 0.217 182 A C 2.114 179.635 177.584 -0.106 0.000 1.181 182 A CA 1.748 53.773 52.037 -0.020 0.000 0.623 182 A CB -0.640 18.346 19.000 -0.024 0.000 0.818 182 A HN 0.349 nan 8.150 nan 0.000 0.443 183 D N -0.312 120.013 120.400 -0.125 0.000 2.123 183 D HA -0.151 4.497 4.640 0.013 0.000 0.196 183 D C 1.898 178.028 176.300 -0.283 0.000 0.992 183 D CA 1.293 55.184 54.000 -0.181 0.000 0.833 183 D CB -0.398 40.310 40.800 -0.153 0.000 0.954 183 D HN 0.464 nan 8.370 nan 0.000 0.455 184 L N 0.418 121.474 121.223 -0.279 0.000 2.056 184 L HA -0.154 4.193 4.340 0.013 0.000 0.207 184 L C 2.062 178.645 176.870 -0.479 0.000 1.078 184 L CA 0.948 55.537 54.840 -0.419 0.000 0.749 184 L CB -0.049 41.834 42.059 -0.294 0.000 0.901 184 L HN -0.066 nan 8.230 nan 0.000 0.433 185 I N -0.011 120.390 120.570 -0.283 0.000 2.286 185 I HA -0.259 3.919 4.170 0.013 0.000 0.248 185 I C 2.661 178.531 176.117 -0.413 0.000 1.115 185 I CA 1.375 62.521 61.300 -0.256 0.000 1.392 185 I CB -1.338 36.644 38.000 -0.030 0.000 1.065 185 I HN 0.341 nan 8.210 nan 0.000 0.418 186 R N 0.300 120.592 120.500 -0.347 0.000 2.120 186 R HA -0.115 4.233 4.340 0.013 0.000 0.234 186 R C 2.345 178.391 176.300 -0.423 0.000 1.123 186 R CA 1.000 56.902 56.100 -0.330 0.000 0.975 186 R CB -0.238 29.923 30.300 -0.233 0.000 0.866 186 R HN 0.348 nan 8.270 nan 0.000 0.446 187 L N 0.218 121.066 121.223 -0.625 0.000 2.056 187 L HA -0.176 4.171 4.340 0.013 0.000 0.207 187 L C 2.327 178.793 176.870 -0.673 0.000 1.078 187 L CA 1.240 55.545 54.840 -0.892 0.000 0.749 187 L CB -0.424 40.557 42.059 -1.796 0.000 0.901 187 L HN 0.171 nan 8.230 nan 0.000 0.433 188 I N -0.069 120.118 120.570 -0.638 0.000 2.179 188 I HA -0.320 3.858 4.170 0.013 0.000 0.242 188 I C 2.485 178.334 176.117 -0.447 0.000 1.088 188 I CA 1.619 62.621 61.300 -0.496 0.000 1.357 188 I CB -0.264 37.466 38.000 -0.449 0.000 1.051 188 I HN 0.183 nan 8.210 nan 0.000 0.409 189 I N 0.355 120.611 120.570 -0.522 0.000 2.226 189 I HA -0.301 3.877 4.170 0.013 0.000 0.245 189 I C 2.825 178.840 176.117 -0.171 0.000 1.100 189 I CA 1.242 62.303 61.300 -0.399 0.000 1.374 189 I CB -0.374 37.383 38.000 -0.405 0.000 1.057 189 I HN 0.195 nan 8.210 nan 0.000 0.413 190 R N 0.846 121.232 120.500 -0.189 0.000 2.081 190 R HA -0.202 4.146 4.340 0.013 0.000 0.235 190 R C 1.842 178.094 176.300 -0.080 0.000 1.131 190 R CA 1.928 57.960 56.100 -0.113 0.000 0.960 190 R CB -0.140 30.077 30.300 -0.139 0.000 0.856 190 R HN 0.317 nan 8.270 nan 0.000 0.436 191 D N 0.326 120.668 120.400 -0.096 0.000 2.084 191 D HA -0.149 4.499 4.640 0.013 0.000 0.194 191 D C 1.866 177.952 176.300 -0.358 0.000 0.990 191 D CA 1.069 54.978 54.000 -0.151 0.000 0.826 191 D CB -0.166 40.639 40.800 0.008 0.000 0.971 191 D HN 0.203 nan 8.370 nan 0.000 0.453 192 E N 0.778 120.834 120.200 -0.240 0.000 2.110 192 E HA -0.090 4.268 4.350 0.013 0.000 0.193 192 E C 2.078 178.734 176.600 0.092 0.000 0.988 192 E CA 0.701 57.047 56.400 -0.091 0.000 0.804 192 E CB -0.353 29.363 29.700 0.027 0.000 0.745 192 E HN 0.207 nan 8.360 nan 0.000 0.458 193 A N 0.922 123.796 122.820 0.089 0.000 1.917 193 A HA -0.183 4.145 4.320 0.013 0.000 0.219 193 A C 2.592 180.280 177.584 0.173 0.000 1.182 193 A CA 1.855 53.970 52.037 0.131 0.000 0.633 193 A CB -0.655 18.391 19.000 0.076 0.000 0.819 193 A HN 0.163 nan 8.150 nan 0.000 0.448 194 V N -0.656 119.343 119.914 0.142 0.000 2.407 194 V HA -0.225 3.903 4.120 0.013 0.000 0.245 194 V C 2.214 178.558 176.094 0.417 0.000 1.041 194 V CA 1.921 64.360 62.300 0.233 0.000 1.040 194 V CB -1.268 30.645 31.823 0.150 0.000 0.671 194 V HN 0.723 nan 8.190 nan 0.000 0.455 195 H N 0.395 119.607 119.070 0.236 0.000 2.319 195 H HA -0.160 4.404 4.556 0.013 0.000 0.297 195 H C 2.414 177.906 175.328 0.272 0.000 1.097 195 H CA 1.145 57.346 56.048 0.254 0.000 1.285 195 H CB -0.310 29.573 29.762 0.201 0.000 1.368 195 H HN 0.511 nan 8.280 nan 0.000 0.495 196 G N 0.045 109.071 108.800 0.377 0.000 2.418 196 G HA2 -0.332 3.635 3.960 0.013 0.000 0.217 196 G HA3 -0.332 3.635 3.960 0.013 0.000 0.217 196 G C 1.554 176.620 174.900 0.276 0.000 1.158 196 G CA 0.875 46.144 45.100 0.282 0.000 0.771 196 G HN 0.469 nan 8.290 nan 0.000 0.545 197 Y N 0.005 120.430 120.300 0.207 0.000 2.128 197 Y HA -0.211 4.346 4.550 0.012 0.000 0.284 197 Y C 2.469 178.536 175.900 0.280 0.000 1.154 197 Y CA 1.969 60.190 58.100 0.201 0.000 1.149 197 Y CB -0.402 38.159 38.460 0.168 0.000 0.976 197 Y HN 0.230 nan 8.280 nan 0.000 0.505 198 Y N 0.219 120.651 120.300 0.221 0.000 2.184 198 Y HA -0.143 4.415 4.550 0.012 0.000 0.290 198 Y C 2.186 178.170 175.900 0.140 0.000 1.129 198 Y CA 1.731 59.927 58.100 0.159 0.000 1.144 198 Y CB -0.583 38.038 38.460 0.269 0.000 0.995 198 Y HN 0.161 nan 8.280 nan 0.000 0.513 199 I N -0.232 120.423 120.570 0.142 0.000 2.226 199 I HA -0.269 3.909 4.170 0.013 0.000 0.245 199 I C 2.605 178.714 176.117 -0.013 0.000 1.100 199 I CA 1.547 62.857 61.300 0.017 0.000 1.374 199 I CB -0.946 37.110 38.000 0.093 0.000 1.057 199 I HN 0.361 nan 8.210 nan 0.000 0.413 200 G N -0.160 108.646 108.800 0.009 0.000 2.408 200 G HA2 -0.321 3.647 3.960 0.013 0.000 0.217 200 G HA3 -0.321 3.647 3.960 0.013 0.000 0.217 200 G C 1.611 176.502 174.900 -0.015 0.000 1.150 200 G CA 0.654 45.747 45.100 -0.012 0.000 0.776 200 G HN 0.389 nan 8.290 nan 0.000 0.542 201 Y N 1.709 121.868 120.300 -0.235 0.000 2.097 201 Y HA -0.101 4.457 4.550 0.012 0.000 0.282 201 Y C 2.689 178.465 175.900 -0.206 0.000 1.152 201 Y CA 2.072 60.004 58.100 -0.280 0.000 1.136 201 Y CB -0.029 38.170 38.460 -0.435 0.000 0.975 201 Y HN -0.023 nan 8.280 nan 0.000 0.498 202 K N -0.276 119.917 120.400 -0.345 0.000 2.097 202 K HA -0.251 4.077 4.320 0.013 0.000 0.206 202 K C 2.031 178.478 176.600 -0.255 0.000 1.049 202 K CA 1.793 57.848 56.287 -0.387 0.000 0.933 202 K CB -1.260 31.040 32.500 -0.333 0.000 0.717 202 K HN 0.557 nan 8.250 nan 0.000 0.442 203 Y N 2.495 122.642 120.300 -0.255 0.000 2.114 203 Y HA -0.293 4.264 4.550 0.013 0.000 0.282 203 Y C 2.220 177.988 175.900 -0.219 0.000 1.165 203 Y CA 1.902 59.885 58.100 -0.194 0.000 1.148 203 Y CB -0.217 38.151 38.460 -0.152 0.000 0.972 203 Y HN 0.168 nan 8.280 nan 0.000 0.504 204 Q N -0.236 119.386 119.800 -0.297 0.000 2.119 204 Q HA -0.161 4.186 4.340 0.013 0.000 0.201 204 Q C 2.170 177.932 176.000 -0.395 0.000 0.972 204 Q CA 1.295 56.870 55.803 -0.380 0.000 0.847 204 Q CB -0.070 28.518 28.738 -0.250 0.000 0.903 204 Q HN 0.300 nan 8.270 nan 0.000 0.433 205 K N 0.835 120.955 120.400 -0.467 0.000 2.057 205 K HA -0.095 4.232 4.320 0.013 0.000 0.207 205 K C 1.635 178.060 176.600 -0.291 0.000 1.049 205 K CA 1.021 57.066 56.287 -0.404 0.000 0.931 205 K CB -0.384 31.819 32.500 -0.495 0.000 0.714 205 K HN 0.195 nan 8.250 nan 0.000 0.440 206 N N 0.783 119.306 118.700 -0.295 0.000 2.223 206 N HA -0.070 4.677 4.740 0.013 0.000 0.185 206 N C 1.735 177.094 175.510 -0.253 0.000 1.016 206 N CA 1.031 53.939 53.050 -0.238 0.000 0.863 206 N CB -0.148 38.212 38.487 -0.212 0.000 0.983 206 N HN 0.220 nan 8.380 nan 0.000 0.429 207 M N 0.444 119.835 119.600 -0.349 0.000 2.319 207 M HA -0.025 4.463 4.480 0.013 0.000 0.265 207 M C 1.327 177.506 176.300 -0.201 0.000 1.068 207 M CA 0.833 55.946 55.300 -0.311 0.000 1.118 207 M CB -0.288 32.050 32.600 -0.437 0.000 1.395 207 M HN 0.167 nan 8.290 nan 0.000 0.435 208 E N 0.718 120.803 120.200 -0.191 0.000 2.267 208 E HA -0.180 4.178 4.350 0.013 0.000 0.197 208 E C 1.411 177.949 176.600 -0.104 0.000 0.998 208 E CA 0.933 57.253 56.400 -0.133 0.000 0.830 208 E CB -0.017 29.606 29.700 -0.129 0.000 0.751 208 E HN 0.494 nan 8.360 nan 0.000 0.491 209 K N 0.477 120.810 120.400 -0.112 0.000 2.404 209 K HA 0.145 4.473 4.320 0.013 0.000 0.194 209 K C 0.904 177.460 176.600 -0.074 0.000 1.023 209 K CA 0.080 56.316 56.287 -0.086 0.000 1.094 209 K CB 0.247 32.694 32.500 -0.087 0.000 0.841 209 K HN 0.217 nan 8.250 nan 0.000 0.523 210 I N -2.334 118.187 120.570 -0.081 0.000 3.023 210 I HA 0.341 4.518 4.170 0.013 0.000 0.312 210 I C 0.224 176.312 176.117 -0.049 0.000 1.056 210 I CA -1.174 60.088 61.300 -0.064 0.000 1.033 210 I CB 1.712 39.668 38.000 -0.073 0.000 1.233 210 I HN -0.176 nan 8.210 nan 0.000 0.462 211 S N 3.334 119.013 115.700 -0.034 0.000 2.579 211 S HA 0.144 4.621 4.470 0.013 0.000 0.275 211 S C 1.043 175.633 174.600 -0.016 0.000 1.345 211 S CA -0.646 57.541 58.200 -0.022 0.000 1.031 211 S CB 1.214 64.405 63.200 -0.015 0.000 0.892 211 S HN 0.834 nan 8.310 nan 0.000 0.529 212 L N 2.232 123.450 121.223 -0.008 0.000 2.013 212 L HA -0.098 4.250 4.340 0.013 0.000 0.212 212 L C 2.547 179.425 176.870 0.013 0.000 1.073 212 L CA 2.268 57.110 54.840 0.003 0.000 0.753 212 L CB -1.518 40.544 42.059 0.005 0.000 0.890 212 L HN 1.053 nan 8.230 nan 0.000 0.432 213 G N -1.139 107.667 108.800 0.010 0.000 2.476 213 G HA2 -0.374 3.593 3.960 0.013 0.000 0.218 213 G HA3 -0.374 3.593 3.960 0.013 0.000 0.218 213 G C 1.431 176.344 174.900 0.021 0.000 1.164 213 G CA 0.931 46.041 45.100 0.015 0.000 0.768 213 G HN 0.491 nan 8.290 nan 0.000 0.560 214 Q N -0.259 119.547 119.800 0.010 0.000 2.119 214 Q HA -0.028 4.319 4.340 0.013 0.000 0.201 214 Q C 2.796 178.813 176.000 0.027 0.000 0.972 214 Q CA 0.768 56.577 55.803 0.009 0.000 0.847 214 Q CB -0.047 28.683 28.738 -0.012 0.000 0.903 214 Q HN 0.452 nan 8.270 nan 0.000 0.433 215 R N 0.021 120.535 120.500 0.024 0.000 2.081 215 R HA -0.129 4.219 4.340 0.013 0.000 0.235 215 R C 2.097 178.468 176.300 0.119 0.000 1.131 215 R CA 1.323 57.456 56.100 0.055 0.000 0.960 215 R CB -0.059 30.259 30.300 0.030 0.000 0.856 215 R HN 0.268 nan 8.270 nan 0.000 0.436 216 E N 0.522 120.777 120.200 0.091 0.000 2.150 216 E HA -0.199 4.159 4.350 0.013 0.000 0.193 216 E C 1.767 178.432 176.600 0.108 0.000 0.985 216 E CA 0.879 57.338 56.400 0.098 0.000 0.814 216 E CB -0.022 29.715 29.700 0.061 0.000 0.752 216 E HN 0.443 nan 8.360 nan 0.000 0.466 217 E N 0.648 120.905 120.200 0.095 0.000 2.051 217 E HA -0.138 4.219 4.350 0.013 0.000 0.192 217 E C 2.271 178.971 176.600 0.166 0.000 0.991 217 E CA 0.605 57.068 56.400 0.106 0.000 0.799 217 E CB 0.000 29.740 29.700 0.067 0.000 0.748 217 E HN 0.147 nan 8.360 nan 0.000 0.449 218 L N 0.830 122.155 121.223 0.170 0.000 2.083 218 L HA -0.185 4.162 4.340 0.013 0.000 0.209 218 L C 2.746 179.820 176.870 0.340 0.000 1.083 218 L CA 1.276 56.273 54.840 0.262 0.000 0.752 218 L CB -0.374 41.838 42.059 0.255 0.000 0.899 218 L HN 0.112 nan 8.230 nan 0.000 0.433 219 K N -0.134 120.436 120.400 0.283 0.000 2.009 219 K HA -0.195 4.133 4.320 0.013 0.000 0.210 219 K C 2.259 178.977 176.600 0.197 0.000 1.049 219 K CA 1.945 58.331 56.287 0.165 0.000 0.929 219 K CB -0.037 32.579 32.500 0.192 0.000 0.714 219 K HN 0.142 nan 8.250 nan 0.000 0.440 220 S N 0.524 116.331 115.700 0.179 0.000 2.359 220 S HA -0.163 4.315 4.470 0.013 0.000 0.224 220 S C 1.547 176.255 174.600 0.180 0.000 1.035 220 S CA 1.475 59.766 58.200 0.152 0.000 1.018 220 S CB -0.481 62.785 63.200 0.110 0.000 0.876 220 S HN 0.457 nan 8.310 nan 0.000 0.448 221 F N 2.603 122.602 119.950 0.082 0.000 2.095 221 F HA -0.164 4.372 4.527 0.014 0.000 0.298 221 F C 2.269 178.111 175.800 0.070 0.000 1.104 221 F CA 1.234 59.275 58.000 0.069 0.000 1.232 221 F CB -0.693 38.336 39.000 0.049 0.000 0.987 221 F HN 0.173 nan 8.300 nan 0.000 0.475 222 A N 0.005 122.857 122.820 0.054 0.000 1.902 222 A HA -0.143 4.185 4.320 0.013 0.000 0.217 222 A C 2.085 179.594 177.584 -0.126 0.000 1.181 222 A CA 1.723 53.709 52.037 -0.086 0.000 0.623 222 A CB -1.530 17.402 19.000 -0.113 0.000 0.818 222 A HN 0.461 nan 8.150 nan 0.000 0.443 223 F N 0.455 120.329 119.950 -0.126 0.000 2.206 223 F HA -0.104 4.430 4.527 0.011 0.000 0.298 223 F C 2.000 177.713 175.800 -0.145 0.000 1.090 223 F CA 1.516 59.427 58.000 -0.148 0.000 1.323 223 F CB -0.206 38.685 39.000 -0.182 0.000 1.028 223 F HN 0.189 nan 8.300 nan 0.000 0.492 224 D N -0.075 120.335 120.400 0.017 0.000 2.144 224 D HA -0.134 4.513 4.640 0.013 0.000 0.200 224 D C 2.212 178.445 176.300 -0.112 0.000 0.978 224 D CA 0.783 54.758 54.000 -0.042 0.000 0.833 224 D CB -0.559 40.221 40.800 -0.033 0.000 0.961 224 D HN 0.139 nan 8.370 nan 0.000 0.470 225 L N 0.500 121.560 121.223 -0.272 0.000 2.046 225 L HA -0.077 4.271 4.340 0.013 0.000 0.208 225 L C 2.058 178.876 176.870 -0.085 0.000 1.077 225 L CA 1.221 55.922 54.840 -0.232 0.000 0.747 225 L CB -0.666 41.113 42.059 -0.467 0.000 0.896 225 L HN 0.018 nan 8.230 nan 0.000 0.432 226 L N -0.867 120.250 121.223 -0.177 0.000 2.012 226 L HA -0.219 4.129 4.340 0.013 0.000 0.210 226 L C 2.310 179.156 176.870 -0.040 0.000 1.073 226 L CA 1.946 56.547 54.840 -0.398 0.000 0.748 226 L CB -0.540 41.135 42.059 -0.639 0.000 0.891 226 L HN 0.290 nan 8.230 nan 0.000 0.431 227 L N -0.727 120.502 121.223 0.010 0.000 2.093 227 L HA -0.189 4.159 4.340 0.013 0.000 0.208 227 L C 2.586 179.555 176.870 0.166 0.000 1.085 227 L CA 1.511 56.434 54.840 0.139 0.000 0.755 227 L CB -0.607 41.499 42.059 0.077 0.000 0.904 227 L HN 0.462 nan 8.230 nan 0.000 0.435 228 E N 0.746 120.994 120.200 0.081 0.000 2.031 228 E HA -0.237 4.120 4.350 0.013 0.000 0.193 228 E C 2.355 179.003 176.600 0.079 0.000 0.994 228 E CA 1.288 57.727 56.400 0.065 0.000 0.800 228 E CB -0.037 29.684 29.700 0.035 0.000 0.752 228 E HN 0.433 nan 8.360 nan 0.000 0.447 229 L N 0.040 121.319 121.223 0.094 0.000 2.056 229 L HA -0.182 4.166 4.340 0.013 0.000 0.207 229 L C 2.612 179.558 176.870 0.127 0.000 1.078 229 L CA 1.262 56.151 54.840 0.081 0.000 0.749 229 L CB -0.607 41.501 42.059 0.082 0.000 0.901 229 L HN 0.298 nan 8.230 nan 0.000 0.433 230 Y N 1.212 121.607 120.300 0.157 0.000 2.097 230 Y HA -0.348 4.208 4.550 0.011 0.000 0.282 230 Y C 2.284 178.263 175.900 0.133 0.000 1.152 230 Y CA 2.069 60.320 58.100 0.251 0.000 1.136 230 Y CB -0.444 38.221 38.460 0.342 0.000 0.975 230 Y HN 0.233 nan 8.280 nan 0.000 0.498 231 D N -0.383 120.010 120.400 -0.011 0.000 2.117 231 D HA -0.235 4.412 4.640 0.013 0.000 0.197 231 D C 2.131 178.364 176.300 -0.112 0.000 0.987 231 D CA 1.577 55.494 54.000 -0.137 0.000 0.829 231 D CB -0.572 40.225 40.800 -0.005 0.000 0.961 231 D HN 0.496 nan 8.370 nan 0.000 0.460 232 N N -0.038 118.633 118.700 -0.049 0.000 2.166 232 N HA -0.220 4.527 4.740 0.013 0.000 0.186 232 N C 1.614 177.099 175.510 -0.042 0.000 1.019 232 N CA 1.035 54.058 53.050 -0.045 0.000 0.856 232 N CB 0.006 38.468 38.487 -0.042 0.000 0.993 232 N HN 0.102 nan 8.380 nan 0.000 0.426 233 E N 0.812 120.974 120.200 -0.063 0.000 2.152 233 E HA 0.000 4.358 4.350 0.013 0.000 0.192 233 E C 2.153 178.743 176.600 -0.018 0.000 0.983 233 E CA 0.510 56.897 56.400 -0.022 0.000 0.818 233 E CB -0.146 29.501 29.700 -0.089 0.000 0.758 233 E HN 0.403 nan 8.360 nan 0.000 0.467 234 L N 0.097 121.231 121.223 -0.148 0.000 2.083 234 L HA -0.177 4.170 4.340 0.013 0.000 0.209 234 L C 2.499 179.334 176.870 -0.060 0.000 1.083 234 L CA 1.151 55.898 54.840 -0.155 0.000 0.752 234 L CB -0.396 41.499 42.059 -0.273 0.000 0.899 234 L HN 0.194 nan 8.230 nan 0.000 0.433 235 Q N -0.439 119.343 119.800 -0.030 0.000 2.046 235 Q HA -0.242 4.106 4.340 0.013 0.000 0.200 235 Q C 2.111 178.162 176.000 0.084 0.000 0.975 235 Q CA 1.726 57.536 55.803 0.012 0.000 0.836 235 Q CB -0.506 28.233 28.738 0.003 0.000 0.896 235 Q HN 0.433 nan 8.270 nan 0.000 0.428 236 Y N 0.614 120.892 120.300 -0.037 0.000 2.128 236 Y HA -0.239 4.319 4.550 0.013 0.000 0.284 236 Y C 2.145 178.085 175.900 0.066 0.000 1.154 236 Y CA 2.242 60.343 58.100 0.001 0.000 1.149 236 Y CB -0.759 37.684 38.460 -0.028 0.000 0.976 236 Y HN 0.159 nan 8.280 nan 0.000 0.505 237 T N 0.363 114.932 114.554 0.024 0.000 2.684 237 T HA -0.194 4.163 4.350 0.013 0.000 0.267 237 T C 1.460 176.186 174.700 0.043 0.000 1.036 237 T CA 1.628 63.736 62.100 0.012 0.000 1.148 237 T CB -0.440 68.411 68.868 -0.028 0.000 0.863 237 T HN 0.353 nan 8.240 nan 0.000 0.436 238 D N 1.047 121.452 120.400 0.008 0.000 2.116 238 D HA -0.100 4.547 4.640 0.013 0.000 0.193 238 D C 2.244 178.559 176.300 0.025 0.000 0.998 238 D CA 1.207 55.210 54.000 0.005 0.000 0.836 238 D CB -0.239 40.556 40.800 -0.007 0.000 0.951 238 D HN 0.553 nan 8.370 nan 0.000 0.449 239 E N -0.003 120.226 120.200 0.049 0.000 2.107 239 E HA -0.046 4.312 4.350 0.013 0.000 0.191 239 E C 2.412 179.080 176.600 0.112 0.000 0.982 239 E CA 0.141 56.612 56.400 0.117 0.000 0.809 239 E CB 0.008 29.811 29.700 0.172 0.000 0.756 239 E HN 0.226 nan 8.360 nan 0.000 0.459 240 L N -0.228 120.974 121.223 -0.035 0.000 2.017 240 L HA -0.182 4.166 4.340 0.013 0.000 0.208 240 L C 1.522 178.137 176.870 -0.426 0.000 1.073 240 L CA 1.307 55.952 54.840 -0.325 0.000 0.745 240 L CB -0.077 41.618 42.059 -0.607 0.000 0.894 240 L HN 0.214 nan 8.230 nan 0.000 0.432 241 Y N -1.415 118.775 120.300 -0.183 0.000 2.493 241 Y HA 0.212 4.771 4.550 0.016 0.000 0.275 241 Y C 1.958 177.749 175.900 -0.181 0.000 1.183 241 Y CA 0.136 58.132 58.100 -0.174 0.000 1.258 241 Y CB -0.245 38.109 38.460 -0.177 0.000 1.108 241 Y HN 0.090 nan 8.280 nan 0.000 0.521 242 A N 0.241 123.031 122.820 -0.050 0.000 1.986 242 A HA -0.175 4.152 4.320 0.013 0.000 0.220 242 A C 1.850 179.368 177.584 -0.109 0.000 1.171 242 A CA 1.625 53.626 52.037 -0.061 0.000 0.640 242 A CB -0.179 18.801 19.000 -0.033 0.000 0.811 242 A HN 0.316 nan 8.150 nan 0.000 0.451 243 E N 0.237 120.348 120.200 -0.148 0.000 2.445 243 E HA 0.039 4.396 4.350 0.013 0.000 0.189 243 E C 0.432 176.872 176.600 -0.267 0.000 1.069 243 E CA 0.753 57.045 56.400 -0.179 0.000 0.871 243 E CB -0.334 29.263 29.700 -0.172 0.000 0.991 243 E HN 0.755 nan 8.360 nan 0.000 0.481 244 T N -2.153 112.209 114.554 -0.319 0.000 2.907 244 T HA 0.447 4.804 4.350 0.013 0.000 0.290 244 T C -2.440 171.955 174.700 -0.509 0.000 1.066 244 T CA -1.735 60.004 62.100 -0.602 0.000 1.012 244 T CB 2.460 70.780 68.868 -0.912 0.000 1.184 244 T HN -0.282 nan 8.240 nan 0.000 0.522 245 P HA 0.281 nan 4.420 nan 0.000 0.258 245 P C 0.030 177.200 177.300 -0.217 0.000 1.416 245 P CA -0.189 62.690 63.100 -0.368 0.000 0.927 245 P CB -0.068 31.469 31.700 -0.270 0.000 1.444 246 W N -0.162 120.994 121.300 -0.240 0.000 3.211 246 W HA 0.399 5.064 4.660 0.009 0.000 0.292 246 W C 1.898 177.998 176.519 -0.698 0.000 1.268 246 W CA -0.090 56.968 57.345 -0.478 0.000 1.702 246 W CB -1.282 27.804 29.460 -0.623 0.000 1.092 246 W HN 0.015 nan 8.180 nan 0.000 0.643 247 A N 1.080 123.713 122.820 -0.311 0.000 1.903 247 A HA -0.257 4.071 4.320 0.013 0.000 0.219 247 A C 1.848 179.225 177.584 -0.345 0.000 1.191 247 A CA 2.416 54.230 52.037 -0.371 0.000 0.638 247 A CB -0.723 18.168 19.000 -0.182 0.000 0.823 247 A HN 0.075 nan 8.150 nan 0.000 0.451 248 D N -0.631 119.637 120.400 -0.220 0.000 2.117 248 D HA -0.142 4.506 4.640 0.013 0.000 0.197 248 D C 1.595 177.786 176.300 -0.181 0.000 0.987 248 D CA 1.704 55.614 54.000 -0.151 0.000 0.829 248 D CB -0.432 40.324 40.800 -0.074 0.000 0.961 248 D HN 0.550 nan 8.370 nan 0.000 0.460 249 D N -0.097 120.149 120.400 -0.257 0.000 2.144 249 D HA -0.102 4.546 4.640 0.013 0.000 0.200 249 D C 2.098 178.113 176.300 -0.475 0.000 0.978 249 D CA 0.424 54.283 54.000 -0.235 0.000 0.833 249 D CB 0.195 40.947 40.800 -0.080 0.000 0.961 249 D HN -0.069 nan 8.370 nan 0.000 0.470 250 V N 0.603 119.910 119.914 -1.012 0.000 2.287 250 V HA -0.259 3.868 4.120 0.013 0.000 0.248 250 V C 2.344 178.269 176.094 -0.281 0.000 1.053 250 V CA 1.824 63.522 62.300 -1.003 0.000 1.027 250 V CB -0.461 30.606 31.823 -1.259 0.000 0.646 250 V HN 0.215 nan 8.190 nan 0.000 0.447 251 K N 0.226 120.491 120.400 -0.226 0.000 2.097 251 K HA -0.083 4.245 4.320 0.013 0.000 0.206 251 K C 2.313 178.941 176.600 0.047 0.000 1.049 251 K CA 1.376 57.637 56.287 -0.043 0.000 0.933 251 K CB -0.412 32.059 32.500 -0.048 0.000 0.717 251 K HN 0.483 nan 8.250 nan 0.000 0.442 252 A N 0.960 123.804 122.820 0.039 0.000 1.902 252 A HA -0.167 4.161 4.320 0.013 0.000 0.217 252 A C 1.956 179.663 177.584 0.206 0.000 1.181 252 A CA 1.092 53.189 52.037 0.101 0.000 0.623 252 A CB -0.617 18.435 19.000 0.088 0.000 0.818 252 A HN 0.303 nan 8.150 nan 0.000 0.443 253 F N 0.397 120.401 119.950 0.089 0.000 2.171 253 F HA -0.078 4.455 4.527 0.010 0.000 0.300 253 F C 1.895 177.845 175.800 0.250 0.000 1.090 253 F CA 1.086 59.224 58.000 0.230 0.000 1.293 253 F CB -0.348 38.878 39.000 0.376 0.000 1.013 253 F HN 0.135 nan 8.300 nan 0.000 0.486 254 L N -1.221 120.125 121.223 0.205 0.000 2.017 254 L HA -0.317 4.031 4.340 0.013 0.000 0.208 254 L C 2.605 179.467 176.870 -0.013 0.000 1.073 254 L CA 1.493 56.442 54.840 0.183 0.000 0.745 254 L CB -0.835 41.380 42.059 0.259 0.000 0.894 254 L HN 0.209 nan 8.230 nan 0.000 0.432 255 C N -1.552 117.638 119.300 -0.184 0.000 2.446 255 C HA -0.207 4.261 4.460 0.013 0.000 0.277 255 C C 2.690 177.450 174.990 -0.384 0.000 1.275 255 C CA 0.345 58.964 59.018 -0.664 0.000 1.727 255 C CB -0.869 26.559 27.740 -0.520 0.000 2.010 255 C HN 0.570 nan 8.230 nan 0.000 0.486 256 Y N 2.861 123.023 120.300 -0.230 0.000 2.114 256 Y HA -0.196 4.362 4.550 0.013 0.000 0.282 256 Y C 2.287 178.031 175.900 -0.259 0.000 1.165 256 Y CA 1.977 59.977 58.100 -0.167 0.000 1.148 256 Y CB -0.732 37.689 38.460 -0.066 0.000 0.972 256 Y HN 0.354 nan 8.280 nan 0.000 0.504 257 N N 0.303 118.689 118.700 -0.524 0.000 2.300 257 N HA -0.092 4.656 4.740 0.013 0.000 0.179 257 N C 1.995 177.264 175.510 -0.402 0.000 1.016 257 N CA 1.011 53.673 53.050 -0.647 0.000 0.876 257 N CB -0.366 37.630 38.487 -0.818 0.000 0.979 257 N HN 0.518 nan 8.380 nan 0.000 0.432 258 A N 2.020 124.539 122.820 -0.501 0.000 1.908 258 A HA -0.177 4.151 4.320 0.013 0.000 0.218 258 A C 2.050 179.387 177.584 -0.412 0.000 1.181 258 A CA 1.386 52.909 52.037 -0.858 0.000 0.627 258 A CB -0.461 17.653 19.000 -1.476 0.000 0.818 258 A HN 0.218 nan 8.150 nan 0.000 0.445 259 N N -0.060 118.470 118.700 -0.284 0.000 2.120 259 N HA -0.133 4.615 4.740 0.013 0.000 0.188 259 N C 1.631 177.064 175.510 -0.127 0.000 1.024 259 N CA 1.638 54.618 53.050 -0.116 0.000 0.852 259 N CB -0.331 38.117 38.487 -0.066 0.000 1.003 259 N HN 0.591 nan 8.380 nan 0.000 0.424 260 K N 0.602 120.859 120.400 -0.239 0.000 2.057 260 K HA 0.038 4.365 4.320 0.013 0.000 0.206 260 K C 2.067 178.640 176.600 -0.045 0.000 1.050 260 K CA 1.152 57.335 56.287 -0.173 0.000 0.935 260 K CB -0.115 32.201 32.500 -0.307 0.000 0.715 260 K HN 0.122 nan 8.250 nan 0.000 0.439 261 A N 1.369 124.176 122.820 -0.022 0.000 1.877 261 A HA -0.150 4.178 4.320 0.013 0.000 0.216 261 A C 2.124 179.800 177.584 0.154 0.000 1.186 261 A CA 1.280 53.396 52.037 0.132 0.000 0.620 261 A CB -0.694 18.476 19.000 0.283 0.000 0.822 261 A HN 0.159 nan 8.150 nan 0.000 0.443 262 L N -1.133 120.162 121.223 0.120 0.000 2.012 262 L HA -0.253 4.095 4.340 0.013 0.000 0.210 262 L C 2.924 179.871 176.870 0.128 0.000 1.073 262 L CA 1.810 56.739 54.840 0.149 0.000 0.748 262 L CB -0.456 41.647 42.059 0.073 0.000 0.891 262 L HN 0.435 nan 8.230 nan 0.000 0.431 263 M N -0.814 118.834 119.600 0.080 0.000 2.159 263 M HA -0.215 4.272 4.480 0.013 0.000 0.263 263 M C 1.878 178.210 176.300 0.054 0.000 1.063 263 M CA 1.792 57.132 55.300 0.067 0.000 1.110 263 M CB -0.690 31.942 32.600 0.053 0.000 1.374 263 M HN 0.340 nan 8.290 nan 0.000 0.411 264 N N 0.507 119.244 118.700 0.063 0.000 2.149 264 N HA -0.140 4.607 4.740 0.013 0.000 0.188 264 N C 1.427 176.933 175.510 -0.006 0.000 1.019 264 N CA 0.962 54.048 53.050 0.061 0.000 0.857 264 N CB -0.132 38.410 38.487 0.091 0.000 0.997 264 N HN 0.315 nan 8.380 nan 0.000 0.426 265 L N -0.667 120.528 121.223 -0.046 0.000 2.554 265 L HA 0.149 4.497 4.340 0.013 0.000 0.226 265 L C 1.284 177.999 176.870 -0.258 0.000 1.137 265 L CA 0.169 54.923 54.840 -0.142 0.000 0.863 265 L CB 0.029 41.956 42.059 -0.221 0.000 0.985 265 L HN 0.273 nan 8.230 nan 0.000 0.451 266 G N -1.381 107.302 108.800 -0.195 0.000 2.141 266 G HA2 -0.284 3.684 3.960 0.013 0.000 0.231 266 G HA3 -0.284 3.684 3.960 0.013 0.000 0.231 266 G C -0.175 174.572 174.900 -0.255 0.000 0.984 266 G CA -0.471 44.496 45.100 -0.221 0.000 0.660 266 G HN 0.199 nan 8.290 nan 0.000 0.525 267 Y N 1.048 121.413 120.300 0.108 0.000 2.387 267 Y HA 0.576 5.133 4.550 0.012 0.000 0.330 267 Y C 0.961 176.947 175.900 0.143 0.000 1.133 267 Y CA -1.286 56.909 58.100 0.159 0.000 1.152 267 Y CB 0.773 39.326 38.460 0.155 0.000 1.215 267 Y HN 0.212 nan 8.280 nan 0.000 0.466 268 E N 3.863 124.268 120.200 0.343 0.000 2.398 268 E HA 0.109 4.467 4.350 0.013 0.000 0.263 268 E C -2.319 174.406 176.600 0.208 0.000 1.046 268 E CA -1.712 54.815 56.400 0.211 0.000 0.908 268 E CB 0.076 29.869 29.700 0.155 0.000 0.963 268 E HN 0.318 nan 8.360 nan 0.000 0.431 269 P HA -0.079 nan 4.420 nan 0.000 0.267 269 P C -0.178 177.177 177.300 0.092 0.000 1.200 269 P CA 0.140 63.303 63.100 0.105 0.000 0.772 269 P CB 0.544 32.289 31.700 0.075 0.000 0.855 270 L N 2.228 123.489 121.223 0.064 0.000 2.500 270 L HA 0.385 4.732 4.340 0.013 0.000 0.219 270 L C 0.183 176.904 176.870 -0.249 0.000 1.057 270 L CA 0.653 55.434 54.840 -0.098 0.000 0.854 270 L CB -0.105 41.860 42.059 -0.157 0.000 1.078 270 L HN 0.108 nan 8.230 nan 0.000 0.480 271 F N 3.158 123.049 119.950 -0.098 0.000 2.445 271 F HA 0.377 4.908 4.527 0.008 0.000 0.359 271 F C -1.620 174.155 175.800 -0.041 0.000 1.101 271 F CA -2.284 55.654 58.000 -0.103 0.000 1.177 271 F CB -0.202 38.704 39.000 -0.157 0.000 1.110 271 F HN 0.020 nan 8.300 nan 0.000 0.522 272 P HA 0.057 nan 4.420 nan 0.000 0.272 272 P C 0.277 177.639 177.300 0.103 0.000 1.240 272 P CA -0.096 63.049 63.100 0.075 0.000 0.791 272 P CB 0.869 32.594 31.700 0.042 0.000 0.978 273 A N 1.331 124.200 122.820 0.081 0.000 1.927 273 A HA -0.257 4.071 4.320 0.013 0.000 0.220 273 A C 2.199 179.830 177.584 0.079 0.000 1.185 273 A CA 1.907 53.993 52.037 0.081 0.000 0.639 273 A CB -1.299 17.738 19.000 0.062 0.000 0.820 273 A HN 0.693 nan 8.150 nan 0.000 0.451 274 E N -0.414 119.828 120.200 0.071 0.000 2.118 274 E HA -0.194 4.163 4.350 0.013 0.000 0.195 274 E C 1.912 178.561 176.600 0.082 0.000 0.992 274 E CA 1.638 58.078 56.400 0.066 0.000 0.804 274 E CB -0.195 29.539 29.700 0.057 0.000 0.741 274 E HN 0.734 nan 8.360 nan 0.000 0.458 275 M N -0.985 118.681 119.600 0.111 0.000 2.514 275 M HA 0.055 4.542 4.480 0.013 0.000 0.258 275 M C 1.568 177.936 176.300 0.113 0.000 1.119 275 M CA 0.770 56.150 55.300 0.134 0.000 1.111 275 M CB 0.490 33.221 32.600 0.218 0.000 1.390 275 M HN 0.033 nan 8.290 nan 0.000 0.475 276 A N -0.147 122.743 122.820 0.116 0.000 2.535 276 A HA 0.159 4.487 4.320 0.013 0.000 0.273 276 A C 0.227 177.882 177.584 0.118 0.000 1.267 276 A CA -0.300 51.813 52.037 0.126 0.000 0.940 276 A CB -0.192 18.901 19.000 0.154 0.000 1.101 276 A HN 0.345 nan 8.150 nan 0.000 0.521 277 E N 1.294 121.544 120.200 0.085 0.000 1.944 277 E HA 0.329 4.686 4.350 0.013 0.000 0.272 277 E C -0.942 175.685 176.600 0.045 0.000 1.195 277 E CA -0.136 56.297 56.400 0.054 0.000 0.926 277 E CB 0.382 30.110 29.700 0.048 0.000 1.051 277 E HN 0.208 nan 8.360 nan 0.000 0.404 278 V N 4.733 124.653 119.914 0.009 0.000 2.546 278 V HA 0.017 4.145 4.120 0.013 0.000 0.284 278 V C 0.588 176.679 176.094 -0.005 0.000 1.050 278 V CA -0.630 61.681 62.300 0.018 0.000 0.981 278 V CB 1.088 32.883 31.823 -0.047 0.000 0.990 278 V HN 0.715 nan 8.190 nan 0.000 0.474 279 N N 5.720 124.436 118.700 0.027 0.000 2.294 279 N HA -0.025 4.722 4.740 0.013 0.000 0.263 279 N C -1.637 173.849 175.510 -0.040 0.000 1.281 279 N CA -0.709 52.347 53.050 0.010 0.000 0.846 279 N CB 0.854 39.369 38.487 0.047 0.000 1.061 279 N HN 0.384 nan 8.380 nan 0.000 0.478 280 P HA -0.218 nan 4.420 nan 0.000 0.216 280 P C 0.616 177.869 177.300 -0.078 0.000 1.150 280 P CA 1.312 64.379 63.100 -0.055 0.000 0.843 280 P CB 0.073 31.752 31.700 -0.035 0.000 0.787 281 A N -0.768 122.002 122.820 -0.083 0.000 1.972 281 A HA -0.166 4.162 4.320 0.013 0.000 0.219 281 A C 2.104 179.578 177.584 -0.184 0.000 1.169 281 A CA 1.298 53.262 52.037 -0.123 0.000 0.635 281 A CB -1.285 17.641 19.000 -0.124 0.000 0.810 281 A HN 0.064 nan 8.150 nan 0.000 0.446 282 I N -0.231 120.214 120.570 -0.209 0.000 2.233 282 I HA -0.167 4.010 4.170 0.013 0.000 0.243 282 I C 2.463 178.438 176.117 -0.236 0.000 1.093 282 I CA 0.998 62.100 61.300 -0.331 0.000 1.380 282 I CB -1.319 36.417 38.000 -0.441 0.000 1.067 282 I HN 0.295 nan 8.210 nan 0.000 0.413 283 L N 0.929 122.058 121.223 -0.157 0.000 2.042 283 L HA -0.213 4.134 4.340 0.013 0.000 0.210 283 L C 2.833 179.664 176.870 -0.066 0.000 1.076 283 L CA 1.536 56.321 54.840 -0.092 0.000 0.749 283 L CB -0.766 41.228 42.059 -0.108 0.000 0.893 283 L HN 0.202 nan 8.230 nan 0.000 0.432 284 A N -0.019 122.750 122.820 -0.085 0.000 1.972 284 A HA -0.162 4.166 4.320 0.013 0.000 0.219 284 A C 2.512 180.044 177.584 -0.086 0.000 1.169 284 A CA 1.666 53.658 52.037 -0.075 0.000 0.635 284 A CB -0.604 18.348 19.000 -0.080 0.000 0.810 284 A HN 0.426 nan 8.150 nan 0.000 0.446 285 A N -0.969 121.777 122.820 -0.123 0.000 1.972 285 A HA 0.046 4.373 4.320 0.013 0.000 0.219 285 A C 1.986 179.519 177.584 -0.085 0.000 1.169 285 A CA 1.550 53.507 52.037 -0.133 0.000 0.635 285 A CB -0.377 18.499 19.000 -0.208 0.000 0.810 285 A HN 0.392 nan 8.150 nan 0.000 0.446 286 L N -0.833 120.366 121.223 -0.042 0.000 2.044 286 L HA 0.098 4.446 4.340 0.013 0.000 0.205 286 L C 1.221 178.090 176.870 -0.002 0.000 1.075 286 L CA 1.328 56.179 54.840 0.018 0.000 0.747 286 L CB -0.620 41.509 42.059 0.116 0.000 0.903 286 L HN 0.265 nan 8.230 nan 0.000 0.435 287 S N 0.000 115.695 115.700 -0.008 0.000 2.498 287 S HA 0.000 4.478 4.470 0.013 0.000 0.327 287 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 287 S CB 0.000 63.204 63.200 0.007 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517