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 3hzn_1_H DATA FIRST_RESID -2 DATA SEQUENCE SNAXDIVSVA LQRYSTKAFD PSKKLTAEEA DKIKTLLQYS PSSTNSQPWH DATA SEQUENCE FIVASTEEGK ARVAKSAAGN YTFNERKXLD ASHVVVFCAK TAXDDAWLER DATA SEQUENCE VVDQEDADGR FATPEAKAAN DKGRRFFADX HRVSLKDDHQ WXAKQVYLNV DATA SEQUENCE GNFLLGVAAX GLDAVPIEGF DAEVLDAEFG LKEKGYTSLV VVPVGHHSVE DATA SEQUENCE DFNAGLPKSR LPLETTLTEV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 -2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 -2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 -1 N N 1.161 119.856 118.700 -0.008 0.000 2.416 -1 N HA 0.519 5.259 4.740 -0.000 0.000 0.246 -1 N C 0.639 176.144 175.510 -0.008 0.000 1.260 -1 N CA 0.566 53.612 53.050 -0.007 0.000 0.897 -1 N CB 0.185 38.668 38.487 -0.007 0.000 1.110 -1 N HN 0.973 nan 8.380 nan 0.000 0.439 3 I N 1.706 122.271 120.570 -0.008 0.000 2.315 3 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 3 I C 1.998 178.111 176.117 -0.007 0.000 1.117 3 I CA 1.344 62.637 61.300 -0.010 0.000 1.404 3 I CB 0.137 38.130 38.000 -0.010 0.000 1.071 3 I HN 0.302 nan 8.210 nan 0.000 0.419 4 V N -0.455 119.457 119.914 -0.003 0.000 2.392 4 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 4 V C 2.665 178.759 176.094 -0.001 0.000 1.059 4 V CA 2.020 64.319 62.300 -0.001 0.000 1.051 4 V CB -0.942 30.881 31.823 0.001 0.000 0.658 4 V HN 0.507 nan 8.190 nan 0.000 0.455 5 S N -0.528 115.171 115.700 -0.002 0.000 2.383 5 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 5 S C 1.921 176.521 174.600 0.001 0.000 1.030 5 S CA 1.729 59.929 58.200 -0.000 0.000 1.002 5 S CB -0.126 63.073 63.200 -0.001 0.000 0.829 5 S HN 0.386 nan 8.310 nan 0.000 0.467 6 V N 1.753 121.666 119.914 -0.003 0.000 2.453 6 V HA -0.057 4.063 4.120 -0.000 0.000 0.247 6 V C 2.718 178.811 176.094 -0.002 0.000 1.048 6 V CA 1.494 63.792 62.300 -0.004 0.000 1.049 6 V CB -1.226 30.588 31.823 -0.015 0.000 0.672 6 V HN 0.560 nan 8.190 nan 0.000 0.457 7 A N -0.116 122.702 122.820 -0.003 0.000 1.940 7 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 7 A C 2.169 179.758 177.584 0.008 0.000 1.176 7 A CA 1.779 53.816 52.037 -0.000 0.000 0.631 7 A CB -0.531 18.469 19.000 0.000 0.000 0.814 7 A HN 0.516 nan 8.150 nan 0.000 0.446 8 L N -0.957 120.270 121.223 0.008 0.000 2.395 8 L HA -0.100 4.240 4.340 -0.000 0.000 0.218 8 L C 2.451 179.329 176.870 0.013 0.000 1.130 8 L CA 0.580 55.425 54.840 0.008 0.000 0.826 8 L CB -0.197 41.864 42.059 0.003 0.000 0.941 8 L HN 0.414 nan 8.230 nan 0.000 0.451 9 Q N 0.170 119.983 119.800 0.021 0.000 2.349 9 Q HA 0.058 4.398 4.340 -0.000 0.000 0.209 9 Q C 0.796 176.847 176.000 0.085 0.000 0.920 9 Q CA 0.167 55.990 55.803 0.033 0.000 0.901 9 Q CB 0.181 28.937 28.738 0.030 0.000 1.021 9 Q HN 0.548 nan 8.270 nan 0.000 0.519 10 R N 0.410 120.959 120.500 0.081 0.000 2.774 10 R HA 0.281 4.621 4.340 -0.000 0.000 0.269 10 R C -0.239 176.172 176.300 0.184 0.000 1.068 10 R CA -0.172 55.994 56.100 0.110 0.000 1.180 10 R CB 0.141 30.446 30.300 0.008 0.000 1.077 10 R HN 0.009 nan 8.270 nan 0.000 0.513 11 Y N -3.455 116.805 120.300 -0.067 0.000 2.779 11 Y HA 0.377 4.927 4.550 -0.000 0.000 0.340 11 Y C -1.625 174.227 175.900 -0.080 0.000 1.252 11 Y CA -1.339 56.713 58.100 -0.081 0.000 1.072 11 Y CB 0.913 39.303 38.460 -0.116 0.000 1.343 11 Y HN 0.578 nan 8.280 nan 0.000 0.450 12 S N 1.801 117.343 115.700 -0.263 0.000 2.416 12 S HA 0.292 4.762 4.470 -0.000 0.000 0.287 12 S C -0.470 173.848 174.600 -0.471 0.000 1.139 12 S CA -0.478 57.535 58.200 -0.312 0.000 1.058 12 S CB 0.323 63.471 63.200 -0.086 0.000 0.967 12 S HN 0.581 nan 8.310 nan 0.000 0.495 13 T N 4.845 118.994 114.554 -0.674 0.000 2.870 13 T HA 0.116 4.465 4.350 -0.000 0.000 0.300 13 T C 1.145 175.667 174.700 -0.297 0.000 0.989 13 T CA -0.311 61.416 62.100 -0.621 0.000 1.139 13 T CB 0.459 68.797 68.868 -0.884 0.000 0.920 13 T HN 0.387 nan 8.240 nan 0.000 0.537 14 K N 1.187 121.489 120.400 -0.163 0.000 2.354 14 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 14 K C 0.489 177.081 176.600 -0.014 0.000 1.045 14 K CA 0.113 56.370 56.287 -0.051 0.000 1.026 14 K CB 0.769 33.244 32.500 -0.041 0.000 0.866 14 K HN 0.609 nan 8.250 nan 0.000 0.530 15 A N 1.005 123.760 122.820 -0.109 0.000 2.408 15 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 15 A C -1.308 176.208 177.584 -0.114 0.000 1.040 15 A CA -0.648 51.391 52.037 0.003 0.000 0.707 15 A CB 0.627 19.672 19.000 0.076 0.000 1.235 15 A HN 0.021 nan 8.150 nan 0.000 0.418 16 F N 1.198 121.213 119.950 0.108 0.000 2.425 16 F HA 0.392 4.919 4.527 -0.000 0.000 0.331 16 F C 0.576 176.432 175.800 0.093 0.000 1.085 16 F CA -0.170 57.893 58.000 0.105 0.000 1.028 16 F CB 1.568 40.611 39.000 0.072 0.000 1.177 16 F HN 0.557 nan 8.300 nan 0.000 0.487 17 D N 4.055 124.617 120.400 0.271 0.000 2.313 17 D HA 0.209 4.848 4.640 -0.000 0.000 0.239 17 D C -1.939 174.463 176.300 0.170 0.000 1.142 17 D CA -1.910 52.194 54.000 0.173 0.000 0.847 17 D CB 1.794 42.659 40.800 0.108 0.000 1.082 17 D HN 0.166 nan 8.370 nan 0.000 0.480 18 P HA 0.077 nan 4.420 nan 0.000 0.249 18 P C 0.952 178.293 177.300 0.069 0.000 1.229 18 P CA 0.118 63.275 63.100 0.094 0.000 0.788 18 P CB 0.525 32.266 31.700 0.068 0.000 1.072 19 S N -0.256 115.484 115.700 0.065 0.000 2.470 19 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 19 S C 0.891 175.516 174.600 0.042 0.000 1.006 19 S CA 0.510 58.736 58.200 0.042 0.000 0.934 19 S CB -0.280 62.936 63.200 0.027 0.000 0.778 19 S HN 0.239 nan 8.310 nan 0.000 0.517 20 K N 2.567 123.009 120.400 0.069 0.000 2.206 20 K HA 0.230 4.550 4.320 -0.000 0.000 0.268 20 K C -0.356 176.348 176.600 0.174 0.000 1.111 20 K CA -0.123 56.202 56.287 0.064 0.000 0.955 20 K CB 0.625 33.141 32.500 0.026 0.000 1.406 20 K HN 0.058 nan 8.250 nan 0.000 0.427 21 K N 1.822 122.296 120.400 0.124 0.000 2.090 21 K HA 0.275 4.595 4.320 -0.000 0.000 0.250 21 K C 0.298 177.015 176.600 0.196 0.000 1.004 21 K CA -0.936 55.446 56.287 0.158 0.000 0.919 21 K CB 0.891 33.453 32.500 0.104 0.000 1.045 21 K HN 0.184 nan 8.250 nan 0.000 0.471 22 L N 1.090 122.436 121.223 0.205 0.000 2.417 22 L HA 0.061 4.400 4.340 -0.000 0.000 0.268 22 L C 1.152 178.071 176.870 0.081 0.000 1.158 22 L CA 0.444 55.351 54.840 0.113 0.000 0.819 22 L CB 0.578 42.583 42.059 -0.090 0.000 1.112 22 L HN 0.776 nan 8.230 nan 0.000 0.458 23 T N -0.394 114.186 114.554 0.042 0.000 2.813 23 T HA 0.336 4.686 4.350 -0.000 0.000 0.297 23 T C 1.175 175.876 174.700 0.002 0.000 1.036 23 T CA -0.131 61.982 62.100 0.022 0.000 1.044 23 T CB 0.796 69.669 68.868 0.008 0.000 0.993 23 T HN 0.645 nan 8.240 nan 0.000 0.535 24 A N -0.037 122.788 122.820 0.008 0.000 2.015 24 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 24 A C 2.276 179.847 177.584 -0.021 0.000 1.163 24 A CA 1.547 53.586 52.037 0.004 0.000 0.646 24 A CB -0.951 18.056 19.000 0.011 0.000 0.806 24 A HN 1.023 nan 8.150 nan 0.000 0.448 25 E N -0.146 120.039 120.200 -0.025 0.000 2.112 25 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 25 E C 1.804 178.370 176.600 -0.056 0.000 0.979 25 E CA 0.954 57.333 56.400 -0.035 0.000 0.814 25 E CB -0.068 29.615 29.700 -0.029 0.000 0.762 25 E HN 0.734 nan 8.360 nan 0.000 0.460 26 E N 0.207 120.369 120.200 -0.064 0.000 2.110 26 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 26 E C 1.974 178.484 176.600 -0.150 0.000 0.988 26 E CA 0.883 57.225 56.400 -0.097 0.000 0.804 26 E CB -0.085 29.564 29.700 -0.085 0.000 0.745 26 E HN 0.307 nan 8.360 nan 0.000 0.458 27 A N 1.664 124.384 122.820 -0.168 0.000 1.877 27 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 27 A C 1.817 179.328 177.584 -0.123 0.000 1.186 27 A CA 1.744 53.649 52.037 -0.220 0.000 0.620 27 A CB -0.368 18.552 19.000 -0.133 0.000 0.822 27 A HN 0.112 nan 8.150 nan 0.000 0.443 28 D N -0.395 119.960 120.400 -0.076 0.000 2.144 28 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 28 D C 1.944 178.207 176.300 -0.061 0.000 0.978 28 D CA 1.262 55.229 54.000 -0.055 0.000 0.833 28 D CB -0.194 40.584 40.800 -0.036 0.000 0.961 28 D HN 0.488 nan 8.370 nan 0.000 0.470 29 K N 0.753 121.110 120.400 -0.071 0.000 2.026 29 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 29 K C 2.382 178.941 176.600 -0.069 0.000 1.048 29 K CA 0.976 57.219 56.287 -0.073 0.000 0.929 29 K CB -0.283 32.168 32.500 -0.082 0.000 0.713 29 K HN 0.291 nan 8.250 nan 0.000 0.439 30 I N -0.819 119.705 120.570 -0.077 0.000 2.454 30 I HA -0.251 3.918 4.170 -0.000 0.000 0.254 30 I C 1.458 177.578 176.117 0.006 0.000 1.156 30 I CA 1.481 62.780 61.300 -0.000 0.000 1.433 30 I CB -0.180 37.842 38.000 0.036 0.000 1.082 30 I HN -0.032 nan 8.210 nan 0.000 0.432 31 K N 0.946 121.298 120.400 -0.081 0.000 2.228 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 31 K C 1.986 178.520 176.600 -0.110 0.000 1.051 31 K CA 1.582 57.779 56.287 -0.151 0.000 0.960 31 K CB -0.180 32.251 32.500 -0.114 0.000 0.743 31 K HN 0.367 nan 8.250 nan 0.000 0.458 32 T N 1.886 116.421 114.554 -0.031 0.000 2.812 32 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 32 T C 1.792 176.542 174.700 0.082 0.000 1.042 32 T CA 0.807 62.944 62.100 0.061 0.000 1.140 32 T CB -0.162 68.707 68.868 0.001 0.000 0.870 32 T HN 0.080 nan 8.240 nan 0.000 0.445 33 L N 0.594 121.825 121.223 0.012 0.000 2.013 33 L HA -0.135 4.204 4.340 -0.000 0.000 0.212 33 L C 2.510 179.345 176.870 -0.059 0.000 1.073 33 L CA 1.411 56.271 54.840 0.032 0.000 0.753 33 L CB -0.730 41.373 42.059 0.073 0.000 0.890 33 L HN 0.283 nan 8.230 nan 0.000 0.432 34 L N -0.876 120.176 121.223 -0.285 0.000 2.083 34 L HA -0.241 4.098 4.340 -0.000 0.000 0.209 34 L C 2.683 179.170 176.870 -0.639 0.000 1.083 34 L CA 1.233 55.565 54.840 -0.847 0.000 0.752 34 L CB -0.474 40.629 42.059 -1.594 0.000 0.899 34 L HN 0.376 nan 8.230 nan 0.000 0.433 35 Q N -0.458 119.183 119.800 -0.265 0.000 2.049 35 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 35 Q C 1.759 177.735 176.000 -0.040 0.000 0.971 35 Q CA 1.610 57.373 55.803 -0.067 0.000 0.833 35 Q CB -0.022 28.703 28.738 -0.021 0.000 0.896 35 Q HN 0.484 nan 8.270 nan 0.000 0.434 36 Y N 0.383 120.700 120.300 0.028 0.000 2.490 36 Y HA 0.162 4.712 4.550 -0.000 0.000 0.281 36 Y C 0.772 176.735 175.900 0.105 0.000 1.174 36 Y CA -0.107 58.037 58.100 0.073 0.000 1.295 36 Y CB 0.524 39.000 38.460 0.027 0.000 1.062 36 Y HN -0.006 nan 8.280 nan 0.000 0.522 37 S N 2.610 118.415 115.700 0.174 0.000 2.558 37 S HA 0.032 4.502 4.470 -0.000 0.000 0.293 37 S C -2.038 172.763 174.600 0.334 0.000 1.292 37 S CA -1.373 56.938 58.200 0.185 0.000 1.063 37 S CB 0.318 63.522 63.200 0.008 0.000 0.831 37 S HN 0.097 nan 8.310 nan 0.000 0.499 38 P HA 0.328 nan 4.420 nan 0.000 0.275 38 P C -1.008 176.464 177.300 0.288 0.000 1.266 38 P CA -0.423 62.810 63.100 0.223 0.000 0.793 38 P CB 0.716 32.503 31.700 0.146 0.000 1.074 39 S N -2.193 113.587 115.700 0.133 0.000 2.565 39 S HA 0.276 4.745 4.470 -0.000 0.000 0.274 39 S C -0.618 173.951 174.600 -0.052 0.000 1.144 39 S CA -0.845 57.371 58.200 0.027 0.000 0.849 39 S CB 0.564 63.656 63.200 -0.181 0.000 1.103 39 S HN 0.466 nan 8.310 nan 0.000 0.455 40 S N 1.628 117.278 115.700 -0.084 0.000 2.629 40 S HA 0.325 4.794 4.470 -0.000 0.000 0.302 40 S C 0.965 175.538 174.600 -0.045 0.000 1.244 40 S CA 1.241 59.422 58.200 -0.031 0.000 1.098 40 S CB -1.408 61.858 63.200 0.109 0.000 0.858 40 S HN 1.792 nan 8.310 nan 0.000 0.502 41 T N 3.757 118.271 114.554 -0.066 0.000 5.888 41 T HA -0.224 4.126 4.350 -0.000 0.000 0.275 41 T C 0.403 175.093 174.700 -0.018 0.000 2.123 41 T CA 1.184 63.261 62.100 -0.039 0.000 3.523 41 T CB -2.216 66.677 68.868 0.043 0.000 1.240 41 T HN 1.162 nan 8.240 nan 0.000 1.133 42 N N -0.026 118.645 118.700 -0.048 0.000 2.721 42 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 42 N C 0.991 176.428 175.510 -0.122 0.000 1.072 42 N CA 1.397 54.403 53.050 -0.072 0.000 0.710 42 N CB -1.115 37.351 38.487 -0.036 0.000 0.993 42 N HN 0.879 nan 8.380 nan 0.000 0.547 43 S N -1.125 114.478 115.700 -0.161 0.000 2.522 43 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 43 S C 0.625 175.101 174.600 -0.207 0.000 0.986 43 S CA 0.662 58.789 58.200 -0.121 0.000 0.929 43 S CB -0.073 63.070 63.200 -0.095 0.000 0.769 43 S HN 0.486 nan 8.310 nan 0.000 0.529 44 Q N 1.678 121.117 119.800 -0.601 0.000 2.417 44 Q HA -0.109 4.231 4.340 -0.000 0.000 0.350 44 Q C -2.289 173.171 176.000 -0.901 0.000 1.364 44 Q CA 0.456 55.512 55.803 -1.245 0.000 1.024 44 Q CB -1.359 26.995 28.738 -0.639 0.000 1.235 44 Q HN 0.562 nan 8.270 nan 0.000 0.388 45 P HA 0.051 nan 4.420 nan 0.000 0.220 45 P C -1.037 176.115 177.300 -0.248 0.000 1.806 45 P CA 0.290 63.119 63.100 -0.451 0.000 0.976 45 P CB -0.735 30.719 31.700 -0.410 0.000 1.952 46 W N -0.180 121.025 121.300 -0.158 0.000 3.075 46 W HA 0.629 5.289 4.660 -0.000 0.000 0.334 46 W C -1.740 174.359 176.519 -0.701 0.000 1.243 46 W CA -1.117 56.000 57.345 -0.381 0.000 1.170 46 W CB 0.315 29.523 29.460 -0.419 0.000 1.452 46 W HN -0.017 nan 8.180 nan 0.000 0.572 47 H N 0.639 119.207 119.070 -0.838 0.000 2.851 47 H HA 0.612 5.168 4.556 -0.000 0.000 0.372 47 H C -1.917 172.703 175.328 -1.180 0.000 1.158 47 H CA -1.067 54.312 56.048 -1.116 0.000 1.159 47 H CB 1.996 30.890 29.762 -1.447 0.000 1.757 47 H HN 0.422 nan 8.280 nan 0.000 0.546 48 F N 3.468 123.032 119.950 -0.644 0.000 2.529 48 F HA 0.451 4.978 4.527 -0.000 0.000 0.320 48 F C 0.024 175.565 175.800 -0.431 0.000 1.118 48 F CA -0.802 56.847 58.000 -0.586 0.000 0.915 48 F CB 1.435 39.990 39.000 -0.741 0.000 1.161 48 F HN 0.223 nan 8.300 nan 0.000 0.445 49 I N 3.529 123.955 120.570 -0.240 0.000 2.339 49 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 49 I C -0.864 175.089 176.117 -0.273 0.000 0.994 49 I CA -0.909 60.226 61.300 -0.274 0.000 1.191 49 I CB 1.608 39.313 38.000 -0.492 0.000 1.343 49 I HN 0.264 nan 8.210 nan 0.000 0.458 50 V N 6.258 126.056 119.914 -0.194 0.000 2.311 50 V HA 0.493 4.613 4.120 -0.000 0.000 0.275 50 V C 0.436 176.469 176.094 -0.101 0.000 1.022 50 V CA -0.563 61.650 62.300 -0.146 0.000 0.830 50 V CB 1.247 33.014 31.823 -0.093 0.000 1.012 50 V HN 0.816 nan 8.190 nan 0.000 0.452 51 A N 3.739 126.488 122.820 -0.118 0.000 2.269 51 A HA 0.632 4.951 4.320 -0.000 0.000 0.302 51 A C 0.925 178.400 177.584 -0.181 0.000 1.266 51 A CA 0.094 52.069 52.037 -0.104 0.000 0.894 51 A CB 0.698 19.652 19.000 -0.076 0.000 1.147 51 A HN 0.958 nan 8.150 nan 0.000 0.537 52 S N 1.008 116.573 115.700 -0.225 0.000 2.554 52 S HA 0.096 4.566 4.470 -0.000 0.000 0.227 52 S C 0.937 175.372 174.600 -0.274 0.000 1.050 52 S CA 0.558 58.486 58.200 -0.454 0.000 0.927 52 S CB -0.480 62.398 63.200 -0.537 0.000 0.859 52 S HN 0.964 nan 8.310 nan 0.000 0.494 53 T N 0.536 115.002 114.554 -0.147 0.000 2.874 53 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 53 T C 0.761 175.417 174.700 -0.074 0.000 0.994 53 T CA -0.570 61.476 62.100 -0.091 0.000 1.015 53 T CB 0.890 69.727 68.868 -0.051 0.000 1.028 53 T HN -0.127 nan 8.240 nan 0.000 0.523 54 E N 0.500 120.669 120.200 -0.052 0.000 2.047 54 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 54 E C 1.934 178.518 176.600 -0.027 0.000 0.987 54 E CA 1.322 57.700 56.400 -0.038 0.000 0.799 54 E CB -0.376 29.308 29.700 -0.026 0.000 0.752 54 E HN 0.942 nan 8.360 nan 0.000 0.449 55 E N 0.321 120.507 120.200 -0.023 0.000 2.110 55 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 55 E C 2.044 178.639 176.600 -0.008 0.000 0.988 55 E CA 1.176 57.566 56.400 -0.017 0.000 0.804 55 E CB -0.201 29.489 29.700 -0.017 0.000 0.745 55 E HN 0.241 nan 8.360 nan 0.000 0.458 56 G N 1.153 109.951 108.800 -0.004 0.000 2.414 56 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 56 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 56 G C 1.527 176.450 174.900 0.038 0.000 1.188 56 G CA 0.785 45.903 45.100 0.031 0.000 0.783 56 G HN 0.180 nan 8.290 nan 0.000 0.537 57 K N 0.644 121.034 120.400 -0.016 0.000 2.211 57 K HA 0.096 4.415 4.320 -0.000 0.000 0.203 57 K C 2.856 179.453 176.600 -0.006 0.000 1.050 57 K CA 0.787 57.057 56.287 -0.029 0.000 0.945 57 K CB -0.129 32.331 32.500 -0.068 0.000 0.732 57 K HN 0.278 nan 8.250 nan 0.000 0.451 58 A N 1.736 124.554 122.820 -0.003 0.000 1.898 58 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 58 A C 2.037 179.626 177.584 0.008 0.000 1.181 58 A CA 1.151 53.187 52.037 -0.002 0.000 0.620 58 A CB -0.320 18.674 19.000 -0.010 0.000 0.819 58 A HN 0.197 nan 8.150 nan 0.000 0.442 59 R N -0.644 119.864 120.500 0.014 0.000 2.081 59 R HA -0.090 4.249 4.340 -0.000 0.000 0.235 59 R C 2.015 178.375 176.300 0.101 0.000 1.131 59 R CA 1.497 57.592 56.100 -0.008 0.000 0.960 59 R CB -0.587 29.654 30.300 -0.098 0.000 0.856 59 R HN 0.396 nan 8.270 nan 0.000 0.436 60 V N 1.018 121.036 119.914 0.174 0.000 2.307 60 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 60 V C 2.402 178.529 176.094 0.054 0.000 1.045 60 V CA 1.860 64.252 62.300 0.153 0.000 1.024 60 V CB -0.715 31.126 31.823 0.030 0.000 0.651 60 V HN 0.401 nan 8.190 nan 0.000 0.449 61 A N -0.403 122.430 122.820 0.022 0.000 2.139 61 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 61 A C 2.174 179.776 177.584 0.030 0.000 1.159 61 A CA 1.845 53.888 52.037 0.010 0.000 0.662 61 A CB -0.549 18.452 19.000 0.002 0.000 0.796 61 A HN 0.580 nan 8.150 nan 0.000 0.463 62 K N 0.422 120.845 120.400 0.038 0.000 2.360 62 K HA -0.104 4.215 4.320 -0.000 0.000 0.201 62 K C 2.028 178.671 176.600 0.071 0.000 1.046 62 K CA 1.312 57.623 56.287 0.040 0.000 0.945 62 K CB -0.124 32.388 32.500 0.021 0.000 0.750 62 K HN 0.707 nan 8.250 nan 0.000 0.464 63 S N -0.048 115.710 115.700 0.097 0.000 2.522 63 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 63 S C 1.847 176.552 174.600 0.174 0.000 0.986 63 S CA 0.561 58.857 58.200 0.160 0.000 0.929 63 S CB 0.217 63.540 63.200 0.204 0.000 0.769 63 S HN 0.245 nan 8.310 nan 0.000 0.529 64 A N 0.837 123.722 122.820 0.108 0.000 2.275 64 A HA 0.746 5.065 4.320 -0.000 0.000 0.212 64 A C 1.212 178.838 177.584 0.069 0.000 1.201 64 A CA 0.212 52.301 52.037 0.086 0.000 0.843 64 A CB -0.617 18.393 19.000 0.016 0.000 0.873 64 A HN 0.710 nan 8.150 nan 0.000 0.492 65 A N -1.320 121.543 122.820 0.072 0.000 2.310 65 A HA 0.568 4.888 4.320 -0.000 0.000 0.260 65 A C 1.517 179.121 177.584 0.034 0.000 1.112 65 A CA 0.502 52.563 52.037 0.039 0.000 0.804 65 A CB -0.617 18.403 19.000 0.035 0.000 1.081 65 A HN 2.028 nan 8.150 nan 0.000 0.499 66 G N 0.189 108.984 108.800 -0.009 0.000 2.536 66 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.277 66 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.277 66 G C 0.741 175.555 174.900 -0.144 0.000 1.155 66 G CA 0.790 45.857 45.100 -0.054 0.000 0.960 66 G HN 1.165 nan 8.290 nan 0.000 0.544 67 N N 0.605 119.102 118.700 -0.339 0.000 2.449 67 N HA 0.228 4.967 4.740 -0.000 0.000 0.191 67 N C 0.720 175.825 175.510 -0.676 0.000 1.161 67 N CA 0.684 53.423 53.050 -0.518 0.000 0.863 67 N CB -0.112 37.959 38.487 -0.694 0.000 0.980 67 N HN 0.517 nan 8.380 nan 0.000 0.458 68 Y N -1.700 118.473 120.300 -0.212 0.000 2.719 68 Y HA 0.190 4.740 4.550 -0.001 0.000 0.251 68 Y C 1.777 177.264 175.900 -0.689 0.000 1.159 68 Y CA -0.308 57.393 58.100 -0.666 0.000 1.166 68 Y CB -0.464 37.751 38.460 -0.409 0.000 1.219 68 Y HN -0.002 nan 8.280 nan 0.000 0.551 69 T N -2.090 112.324 114.554 -0.233 0.000 2.869 69 T HA -0.297 4.053 4.350 -0.000 0.000 0.270 69 T C 1.567 176.236 174.700 -0.052 0.000 1.082 69 T CA 1.788 63.837 62.100 -0.085 0.000 1.123 69 T CB -0.982 67.894 68.868 0.012 0.000 0.856 69 T HN 0.445 nan 8.240 nan 0.000 0.499 70 F N 1.323 121.345 119.950 0.120 0.000 2.604 70 F HA 0.349 4.876 4.527 -0.000 0.000 0.298 70 F C 1.582 177.457 175.800 0.126 0.000 1.131 70 F CA -0.197 57.870 58.000 0.112 0.000 1.457 70 F CB -0.929 38.135 39.000 0.105 0.000 1.095 70 F HN 0.037 nan 8.300 nan 0.000 0.574 71 N N 0.666 119.297 118.700 -0.114 0.000 2.280 71 N HA -0.039 4.700 4.740 -0.000 0.000 0.192 71 N C 1.656 177.189 175.510 0.039 0.000 1.109 71 N CA 0.352 53.425 53.050 0.039 0.000 0.855 71 N CB -0.147 38.316 38.487 -0.041 0.000 0.974 71 N HN 0.577 nan 8.380 nan 0.000 0.482 72 E N 0.968 121.183 120.200 0.024 0.000 2.072 72 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 72 E C 1.855 178.486 176.600 0.051 0.000 0.985 72 E CA 0.826 57.244 56.400 0.029 0.000 0.801 72 E CB 0.238 29.954 29.700 0.027 0.000 0.750 72 E HN 0.071 nan 8.360 nan 0.000 0.452 73 R N 1.041 121.592 120.500 0.085 0.000 2.092 73 R HA -0.030 4.309 4.340 -0.000 0.000 0.231 73 R C 0.779 177.149 176.300 0.118 0.000 1.119 73 R CA 0.983 57.141 56.100 0.098 0.000 0.970 73 R CB 0.053 30.425 30.300 0.119 0.000 0.864 73 R HN -0.068 nan 8.270 nan 0.000 0.440 77 D N 1.792 122.187 120.400 -0.009 0.000 2.249 77 D HA 0.169 4.808 4.640 -0.000 0.000 0.205 77 D C 1.077 177.357 176.300 -0.034 0.000 0.962 77 D CA 0.885 54.908 54.000 0.038 0.000 0.860 77 D CB 0.215 41.108 40.800 0.156 0.000 0.955 77 D HN 0.289 nan 8.370 nan 0.000 0.505 78 A N 0.522 123.161 122.820 -0.302 0.000 2.462 78 A HA 0.163 4.483 4.320 -0.000 0.000 0.243 78 A C 1.678 179.122 177.584 -0.234 0.000 1.076 78 A CA 0.287 51.981 52.037 -0.572 0.000 0.773 78 A CB 0.662 18.938 19.000 -1.206 0.000 1.010 78 A HN 0.057 nan 8.150 nan 0.000 0.493 79 S N 1.190 116.835 115.700 -0.092 0.000 2.359 79 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 79 S C 0.668 175.216 174.600 -0.086 0.000 1.039 79 S CA 1.894 60.103 58.200 0.015 0.000 1.042 79 S CB -0.435 62.889 63.200 0.208 0.000 0.915 79 S HN 0.834 nan 8.310 nan 0.000 0.439 80 H N -1.419 117.570 119.070 -0.135 0.000 2.717 80 H HA 0.661 5.216 4.556 -0.001 0.000 0.366 80 H C -1.242 173.993 175.328 -0.157 0.000 1.132 80 H CA -0.507 55.471 56.048 -0.116 0.000 1.180 80 H CB 1.936 31.653 29.762 -0.075 0.000 1.678 80 H HN 0.056 nan 8.280 nan 0.000 0.537 81 V N 3.739 123.613 119.914 -0.067 0.000 2.487 81 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 81 V C -0.630 175.384 176.094 -0.134 0.000 1.028 81 V CA -0.783 61.446 62.300 -0.118 0.000 0.860 81 V CB 1.884 33.616 31.823 -0.151 0.000 0.991 81 V HN 0.506 nan 8.190 nan 0.000 0.427 82 V N 5.437 125.262 119.914 -0.148 0.000 2.417 82 V HA 0.468 4.587 4.120 -0.000 0.000 0.291 82 V C -0.179 175.769 176.094 -0.244 0.000 1.024 82 V CA -0.663 61.475 62.300 -0.271 0.000 0.861 82 V CB 1.845 33.401 31.823 -0.446 0.000 0.985 82 V HN 0.595 nan 8.190 nan 0.000 0.436 83 V N 5.503 125.227 119.914 -0.317 0.000 2.350 83 V HA 0.438 4.558 4.120 -0.000 0.000 0.276 83 V C -0.388 175.561 176.094 -0.241 0.000 1.028 83 V CA -0.360 61.782 62.300 -0.264 0.000 0.860 83 V CB 0.909 32.523 31.823 -0.347 0.000 0.990 83 V HN 0.659 nan 8.190 nan 0.000 0.453 84 F N 3.614 123.427 119.950 -0.228 0.000 2.411 84 F HA 0.491 5.018 4.527 -0.000 0.000 0.355 84 F C 0.582 176.291 175.800 -0.150 0.000 1.117 84 F CA -0.287 57.614 58.000 -0.166 0.000 1.139 84 F CB 0.905 39.785 39.000 -0.201 0.000 1.120 84 F HN 0.424 nan 8.300 nan 0.000 0.493 85 C N 2.457 121.723 119.300 -0.056 0.000 2.561 85 C HA 0.886 5.346 4.460 -0.000 0.000 0.319 85 C C 0.265 175.264 174.990 0.016 0.000 1.198 85 C CA -1.066 57.940 59.018 -0.020 0.000 1.665 85 C CB 0.848 28.535 27.740 -0.088 0.000 2.258 85 C HN 0.929 nan 8.230 nan 0.000 0.493 86 A N 1.898 124.778 122.820 0.100 0.000 2.294 86 A HA 0.639 4.959 4.320 -0.000 0.000 0.330 86 A C -0.185 177.494 177.584 0.159 0.000 1.133 86 A CA -0.500 51.605 52.037 0.114 0.000 0.836 86 A CB 0.429 19.494 19.000 0.108 0.000 1.190 86 A HN 0.894 nan 8.150 nan 0.000 0.492 87 K N 0.079 120.518 120.400 0.065 0.000 2.319 87 K HA 0.179 4.499 4.320 -0.000 0.000 0.265 87 K C 0.652 177.207 176.600 -0.076 0.000 1.000 87 K CA 0.169 56.396 56.287 -0.100 0.000 0.943 87 K CB 0.488 32.746 32.500 -0.403 0.000 0.950 87 K HN 0.707 nan 8.250 nan 0.000 0.485 88 T N 0.509 114.980 114.554 -0.138 0.000 2.978 88 T HA 0.048 4.398 4.350 -0.000 0.000 0.262 88 T C 0.309 175.008 174.700 -0.002 0.000 1.063 88 T CA 0.841 62.940 62.100 -0.002 0.000 1.140 88 T CB 0.244 69.088 68.868 -0.041 0.000 0.886 88 T HN 0.709 nan 8.240 nan 0.000 0.470 92 D N 0.985 121.436 120.400 0.085 0.000 2.133 92 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 92 D C 1.987 178.344 176.300 0.095 0.000 1.001 92 D CA 3.102 57.150 54.000 0.080 0.000 0.844 92 D CB -0.186 40.644 40.800 0.051 0.000 0.944 92 D HN 0.508 nan 8.370 nan 0.000 0.447 93 A N 0.213 123.093 122.820 0.099 0.000 1.927 93 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 93 A C 2.362 180.028 177.584 0.137 0.000 1.185 93 A CA 1.740 53.838 52.037 0.102 0.000 0.639 93 A CB -1.499 17.564 19.000 0.105 0.000 0.820 93 A HN 0.689 nan 8.150 nan 0.000 0.451 94 W N 0.348 121.645 121.300 -0.005 0.000 2.453 94 W HA -0.065 4.595 4.660 -0.001 0.000 0.289 94 W C 1.750 178.268 176.519 -0.002 0.000 1.215 94 W CA 1.341 58.681 57.345 -0.008 0.000 1.297 94 W CB -0.257 29.189 29.460 -0.022 0.000 1.113 94 W HN 0.325 nan 8.180 nan 0.000 0.551 95 L N 0.584 121.914 121.223 0.179 0.000 2.012 95 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 95 L C 2.509 179.378 176.870 -0.002 0.000 1.073 95 L CA 2.203 57.098 54.840 0.092 0.000 0.748 95 L CB -1.203 40.928 42.059 0.120 0.000 0.891 95 L HN -0.016 nan 8.230 nan 0.000 0.431 96 E N 0.518 120.719 120.200 0.002 0.000 2.085 96 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 96 E C 2.376 178.929 176.600 -0.079 0.000 0.994 96 E CA 1.372 57.757 56.400 -0.024 0.000 0.801 96 E CB -0.076 29.619 29.700 -0.007 0.000 0.743 96 E HN 0.267 nan 8.360 nan 0.000 0.453 97 R N 0.151 120.561 120.500 -0.149 0.000 2.081 97 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 97 R C 2.193 178.320 176.300 -0.288 0.000 1.131 97 R CA 1.611 57.562 56.100 -0.249 0.000 0.960 97 R CB -0.201 29.848 30.300 -0.417 0.000 0.856 97 R HN 0.176 nan 8.270 nan 0.000 0.436 98 V N 0.223 119.934 119.914 -0.337 0.000 2.307 98 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 98 V C 2.303 178.345 176.094 -0.088 0.000 1.045 98 V CA 1.616 63.758 62.300 -0.263 0.000 1.024 98 V CB -0.294 31.384 31.823 -0.242 0.000 0.651 98 V HN 0.275 nan 8.190 nan 0.000 0.449 99 V N 0.329 120.227 119.914 -0.026 0.000 2.490 99 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 99 V C 2.151 178.315 176.094 0.117 0.000 1.061 99 V CA 2.454 64.802 62.300 0.080 0.000 1.064 99 V CB -0.476 31.368 31.823 0.035 0.000 0.670 99 V HN 0.608 nan 8.190 nan 0.000 0.461 100 D N -0.850 119.565 120.400 0.024 0.000 2.178 100 D HA -0.150 4.489 4.640 -0.000 0.000 0.202 100 D C 2.087 178.402 176.300 0.025 0.000 0.974 100 D CA 1.251 55.269 54.000 0.030 0.000 0.841 100 D CB -0.174 40.617 40.800 -0.015 0.000 0.953 100 D HN 0.500 nan 8.370 nan 0.000 0.478 101 Q N 1.014 120.799 119.800 -0.026 0.000 2.119 101 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 101 Q C 1.694 177.674 176.000 -0.033 0.000 0.972 101 Q CA 1.326 57.100 55.803 -0.049 0.000 0.847 101 Q CB -0.047 28.626 28.738 -0.108 0.000 0.903 101 Q HN 0.297 nan 8.270 nan 0.000 0.433 102 E N -0.165 120.032 120.200 -0.005 0.000 2.150 102 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 102 E C 1.373 177.898 176.600 -0.125 0.000 0.985 102 E CA 1.044 57.394 56.400 -0.084 0.000 0.814 102 E CB -0.040 29.638 29.700 -0.036 0.000 0.752 102 E HN 0.425 nan 8.360 nan 0.000 0.466 103 D N 0.506 121.007 120.400 0.169 0.000 2.084 103 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 103 D C 1.891 178.232 176.300 0.068 0.000 0.985 103 D CA 1.436 55.584 54.000 0.247 0.000 0.826 103 D CB -0.106 40.864 40.800 0.282 0.000 0.978 103 D HN 0.105 nan 8.370 nan 0.000 0.456 104 A N 0.309 123.151 122.820 0.036 0.000 2.019 104 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 104 A C 1.796 179.372 177.584 -0.012 0.000 1.164 104 A CA 1.588 53.631 52.037 0.010 0.000 0.644 104 A CB -0.345 18.655 19.000 0.000 0.000 0.805 104 A HN 0.174 nan 8.150 nan 0.000 0.449 105 D N -1.236 119.141 120.400 -0.039 0.000 2.355 105 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 105 D C 1.220 177.476 176.300 -0.073 0.000 1.004 105 D CA 1.157 55.126 54.000 -0.053 0.000 0.880 105 D CB 0.072 40.833 40.800 -0.065 0.000 0.911 105 D HN 0.599 nan 8.370 nan 0.000 0.528 106 G N 1.594 110.340 108.800 -0.089 0.000 2.203 106 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.231 106 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.231 106 G C 0.918 175.721 174.900 -0.163 0.000 1.058 106 G CA -0.155 44.896 45.100 -0.081 0.000 0.781 106 G HN 0.289 nan 8.290 nan 0.000 0.496 107 R N -1.292 118.986 120.500 -0.369 0.000 2.276 107 R HA 0.258 4.597 4.340 -0.000 0.000 0.196 107 R C -0.055 175.905 176.300 -0.565 0.000 0.961 107 R CA 0.551 56.321 56.100 -0.548 0.000 1.024 107 R CB 0.176 29.990 30.300 -0.810 0.000 0.940 107 R HN 0.351 nan 8.270 nan 0.000 0.480 108 F N -0.873 119.079 119.950 0.002 0.000 2.449 108 F HA 0.376 4.902 4.527 -0.000 0.000 0.342 108 F C 0.798 176.600 175.800 0.003 0.000 1.127 108 F CA -1.258 56.743 58.000 0.003 0.000 0.975 108 F CB 1.584 40.585 39.000 0.000 0.000 1.146 108 F HN -0.170 nan 8.300 nan 0.000 0.444 109 A N 1.669 124.596 122.820 0.177 0.000 2.123 109 A HA 0.243 4.562 4.320 -0.000 0.000 0.214 109 A C 0.819 178.456 177.584 0.087 0.000 1.152 109 A CA 1.170 53.267 52.037 0.099 0.000 0.728 109 A CB -0.370 18.670 19.000 0.066 0.000 0.814 109 A HN 0.698 nan 8.150 nan 0.000 0.464 110 T N -6.238 108.376 114.554 0.099 0.000 2.883 110 T HA 0.520 4.869 4.350 -0.000 0.000 0.301 110 T C -2.716 171.998 174.700 0.023 0.000 1.158 110 T CA -1.386 60.744 62.100 0.051 0.000 1.007 110 T CB 1.668 70.555 68.868 0.032 0.000 1.186 110 T HN -0.162 nan 8.240 nan 0.000 0.499 111 P HA -0.011 nan 4.420 nan 0.000 0.218 111 P C 1.023 178.275 177.300 -0.080 0.000 1.148 111 P CA 1.004 64.075 63.100 -0.049 0.000 0.822 111 P CB 0.096 31.777 31.700 -0.032 0.000 0.784 112 E N -0.558 119.615 120.200 -0.046 0.000 2.150 112 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 112 E C 2.073 178.636 176.600 -0.062 0.000 0.985 112 E CA 1.238 57.610 56.400 -0.047 0.000 0.814 112 E CB -0.822 28.866 29.700 -0.020 0.000 0.752 112 E HN 0.169 nan 8.360 nan 0.000 0.466 113 A N 1.164 123.958 122.820 -0.043 0.000 1.872 113 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 113 A C 2.077 179.504 177.584 -0.261 0.000 1.187 113 A CA 1.658 53.688 52.037 -0.013 0.000 0.614 113 A CB -0.397 18.696 19.000 0.156 0.000 0.826 113 A HN 0.146 nan 8.150 nan 0.000 0.442 114 K N -0.132 119.928 120.400 -0.566 0.000 2.032 114 K HA -0.109 4.210 4.320 -0.000 0.000 0.209 114 K C 2.088 178.338 176.600 -0.583 0.000 1.048 114 K CA 1.454 57.027 56.287 -1.190 0.000 0.927 114 K CB -0.368 31.619 32.500 -0.854 0.000 0.712 114 K HN 0.329 nan 8.250 nan 0.000 0.441 115 A N 0.840 123.478 122.820 -0.305 0.000 1.933 115 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 115 A C 2.316 179.825 177.584 -0.126 0.000 1.175 115 A CA 1.800 53.733 52.037 -0.173 0.000 0.628 115 A CB -0.782 18.154 19.000 -0.108 0.000 0.814 115 A HN 0.512 nan 8.150 nan 0.000 0.444 116 A N 0.232 122.984 122.820 -0.114 0.000 1.930 116 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 116 A C 1.921 179.488 177.584 -0.029 0.000 1.175 116 A CA 1.859 53.865 52.037 -0.052 0.000 0.627 116 A CB -0.797 18.187 19.000 -0.027 0.000 0.815 116 A HN 0.717 nan 8.150 nan 0.000 0.443 117 N N -0.224 118.436 118.700 -0.067 0.000 2.084 117 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 117 N C 1.565 177.087 175.510 0.019 0.000 1.030 117 N CA 1.849 54.908 53.050 0.016 0.000 0.849 117 N CB -0.250 38.283 38.487 0.076 0.000 1.012 117 N HN 0.399 nan 8.380 nan 0.000 0.423 118 D N 0.251 120.615 120.400 -0.059 0.000 2.084 118 D HA -0.208 4.431 4.640 -0.000 0.000 0.194 118 D C 1.846 178.172 176.300 0.044 0.000 0.990 118 D CA 1.153 55.147 54.000 -0.010 0.000 0.826 118 D CB -0.203 40.562 40.800 -0.059 0.000 0.971 118 D HN 0.327 nan 8.370 nan 0.000 0.453 119 K N -0.442 119.973 120.400 0.026 0.000 2.063 119 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 119 K C 2.129 178.804 176.600 0.125 0.000 1.048 119 K CA 1.761 58.083 56.287 0.059 0.000 0.928 119 K CB -0.560 31.951 32.500 0.019 0.000 0.713 119 K HN 0.192 nan 8.250 nan 0.000 0.442 120 G N 1.050 109.922 108.800 0.120 0.000 2.421 120 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 120 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 120 G C 1.567 176.664 174.900 0.329 0.000 1.171 120 G CA 0.909 46.129 45.100 0.201 0.000 0.775 120 G HN 0.377 nan 8.290 nan 0.000 0.543 121 R N 0.311 120.952 120.500 0.236 0.000 2.080 121 R HA -0.034 4.306 4.340 -0.000 0.000 0.236 121 R C 2.716 179.185 176.300 0.282 0.000 1.137 121 R CA 1.426 57.678 56.100 0.254 0.000 0.943 121 R CB -0.309 30.097 30.300 0.177 0.000 0.846 121 R HN 0.259 nan 8.270 nan 0.000 0.431 122 R N -0.558 120.068 120.500 0.209 0.000 2.127 122 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 122 R C 2.143 178.542 176.300 0.165 0.000 1.134 122 R CA 1.642 57.841 56.100 0.166 0.000 0.975 122 R CB -0.472 29.897 30.300 0.116 0.000 0.865 122 R HN 0.278 nan 8.270 nan 0.000 0.447 123 F N 0.661 120.655 119.950 0.073 0.000 2.026 123 F HA -0.227 4.300 4.527 -0.001 0.000 0.296 123 F C 1.775 177.546 175.800 -0.047 0.000 1.133 123 F CA 1.471 59.472 58.000 0.002 0.000 1.188 123 F CB -0.589 38.411 39.000 0.001 0.000 0.968 123 F HN -0.153 nan 8.300 nan 0.000 0.476 124 F N 0.718 120.626 119.950 -0.070 0.000 2.087 124 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 124 F C 2.609 178.162 175.800 -0.412 0.000 1.100 124 F CA 1.994 59.834 58.000 -0.266 0.000 1.226 124 F CB -1.165 37.861 39.000 0.042 0.000 0.983 124 F HN 0.140 nan 8.300 nan 0.000 0.479 125 A N -0.808 122.023 122.820 0.019 0.000 1.902 125 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 125 A C 1.137 178.642 177.584 -0.132 0.000 1.181 125 A CA 1.423 53.445 52.037 -0.026 0.000 0.623 125 A CB -0.744 18.368 19.000 0.186 0.000 0.818 125 A HN 0.221 nan 8.150 nan 0.000 0.443 129 R N 1.429 121.886 120.500 -0.072 0.000 2.161 129 R HA 0.178 4.517 4.340 -0.000 0.000 0.213 129 R C 1.305 177.564 176.300 -0.068 0.000 1.055 129 R CA 1.521 57.589 56.100 -0.053 0.000 0.996 129 R CB -0.035 30.245 30.300 -0.033 0.000 0.901 129 R HN 0.003 nan 8.270 nan 0.000 0.456 130 V N 0.086 119.940 119.914 -0.101 0.000 2.599 130 V HA -0.049 4.070 4.120 -0.000 0.000 0.237 130 V C 2.344 178.376 176.094 -0.103 0.000 1.081 130 V CA 1.386 63.632 62.300 -0.091 0.000 1.107 130 V CB 0.354 32.120 31.823 -0.095 0.000 0.808 130 V HN 0.428 nan 8.190 nan 0.000 0.486 131 S N 0.052 115.659 115.700 -0.155 0.000 2.329 131 S HA -0.056 4.414 4.470 -0.000 0.000 0.215 131 S C 1.903 176.425 174.600 -0.130 0.000 1.031 131 S CA 1.602 59.709 58.200 -0.156 0.000 0.985 131 S CB -0.355 62.710 63.200 -0.226 0.000 0.917 131 S HN 0.413 nan 8.310 nan 0.000 0.441 132 L N 0.244 121.373 121.223 -0.157 0.000 2.395 132 L HA 0.218 4.558 4.340 -0.000 0.000 0.218 132 L C 0.815 177.662 176.870 -0.038 0.000 1.130 132 L CA 0.380 55.160 54.840 -0.101 0.000 0.826 132 L CB -0.276 41.711 42.059 -0.121 0.000 0.941 132 L HN 0.320 nan 8.230 nan 0.000 0.451 133 K N 0.678 121.056 120.400 -0.037 0.000 3.244 133 K HA -0.252 4.067 4.320 -0.000 0.000 0.270 133 K C 0.139 176.763 176.600 0.040 0.000 1.016 133 K CA 0.777 57.063 56.287 -0.001 0.000 0.754 133 K CB -1.154 31.349 32.500 0.004 0.000 1.326 133 K HN 0.279 nan 8.250 nan 0.000 0.465 134 D N -0.914 119.517 120.400 0.052 0.000 2.490 134 D HA 0.009 4.649 4.640 -0.000 0.000 0.246 134 D C 0.971 177.350 176.300 0.132 0.000 1.196 134 D CA 0.691 54.758 54.000 0.111 0.000 0.812 134 D CB 0.370 41.263 40.800 0.156 0.000 1.191 134 D HN 0.364 nan 8.370 nan 0.000 0.531 135 D N 0.130 120.567 120.400 0.063 0.000 2.149 135 D HA -0.246 4.393 4.640 -0.000 0.000 0.198 135 D C 1.562 177.907 176.300 0.075 0.000 0.990 135 D CA 1.262 55.323 54.000 0.101 0.000 0.839 135 D CB -0.778 40.041 40.800 0.033 0.000 0.948 135 D HN 0.396 nan 8.370 nan 0.000 0.460 136 H N 0.251 119.390 119.070 0.116 0.000 2.319 136 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 136 H C 2.212 177.591 175.328 0.085 0.000 1.092 136 H CA 1.775 57.869 56.048 0.077 0.000 1.302 136 H CB -0.306 29.487 29.762 0.051 0.000 1.373 136 H HN 0.258 nan 8.280 nan 0.000 0.497 137 Q N 0.667 120.604 119.800 0.229 0.000 2.050 137 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 137 Q C 0.942 177.038 176.000 0.160 0.000 0.980 137 Q CA 0.838 56.738 55.803 0.162 0.000 0.840 137 Q CB -0.391 28.429 28.738 0.136 0.000 0.898 137 Q HN 0.353 nan 8.270 nan 0.000 0.424 141 K N 0.574 121.036 120.400 0.103 0.000 2.057 141 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 141 K C 1.964 178.642 176.600 0.130 0.000 1.049 141 K CA 1.719 58.072 56.287 0.110 0.000 0.931 141 K CB -0.091 32.447 32.500 0.063 0.000 0.714 141 K HN 0.463 nan 8.250 nan 0.000 0.440 142 Q N 0.378 120.193 119.800 0.024 0.000 2.124 142 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 142 Q C 2.273 178.482 176.000 0.349 0.000 0.977 142 Q CA 1.219 57.084 55.803 0.105 0.000 0.850 142 Q CB -0.577 28.090 28.738 -0.118 0.000 0.901 142 Q HN 0.168 nan 8.270 nan 0.000 0.429 143 V N 0.083 120.190 119.914 0.322 0.000 2.427 143 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 143 V C 1.941 178.072 176.094 0.060 0.000 1.051 143 V CA 1.526 64.005 62.300 0.300 0.000 1.048 143 V CB -0.751 31.207 31.823 0.225 0.000 0.666 143 V HN 0.243 nan 8.190 nan 0.000 0.456 144 Y N -0.486 119.834 120.300 0.033 0.000 2.242 144 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 144 Y C 2.274 178.156 175.900 -0.030 0.000 1.137 144 Y CA 1.587 59.660 58.100 -0.045 0.000 1.181 144 Y CB -0.140 38.307 38.460 -0.020 0.000 0.989 144 Y HN 0.146 nan 8.280 nan 0.000 0.527 145 L N 0.087 121.417 121.223 0.178 0.000 2.012 145 L HA -0.317 4.022 4.340 -0.000 0.000 0.210 145 L C 2.435 179.355 176.870 0.082 0.000 1.073 145 L CA 1.711 56.632 54.840 0.134 0.000 0.748 145 L CB -0.515 41.642 42.059 0.164 0.000 0.891 145 L HN 0.249 nan 8.230 nan 0.000 0.431 146 N N -0.197 118.547 118.700 0.073 0.000 2.094 146 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 146 N C 1.746 177.234 175.510 -0.037 0.000 1.023 146 N CA 2.005 55.039 53.050 -0.027 0.000 0.857 146 N CB -0.292 38.078 38.487 -0.194 0.000 1.013 146 N HN 0.268 nan 8.380 nan 0.000 0.426 147 V N 0.568 120.314 119.914 -0.281 0.000 2.287 147 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 147 V C 2.489 178.506 176.094 -0.128 0.000 1.053 147 V CA 2.037 64.027 62.300 -0.517 0.000 1.027 147 V CB -1.264 30.053 31.823 -0.843 0.000 0.646 147 V HN 0.444 nan 8.190 nan 0.000 0.447 148 G N -0.027 108.737 108.800 -0.059 0.000 2.421 148 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.216 148 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.216 148 G C 1.541 176.454 174.900 0.022 0.000 1.171 148 G CA 0.994 46.095 45.100 0.002 0.000 0.775 148 G HN 0.512 nan 8.290 nan 0.000 0.543 149 N N 0.105 118.830 118.700 0.042 0.000 2.069 149 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 149 N C 2.048 177.596 175.510 0.063 0.000 1.031 149 N CA 1.366 54.446 53.050 0.051 0.000 0.852 149 N CB -0.338 38.188 38.487 0.065 0.000 1.018 149 N HN 0.253 nan 8.380 nan 0.000 0.423 150 F N 1.855 121.769 119.950 -0.060 0.000 2.095 150 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 150 F C 2.384 178.150 175.800 -0.057 0.000 1.104 150 F CA 1.142 59.113 58.000 -0.049 0.000 1.232 150 F CB -0.485 38.542 39.000 0.046 0.000 0.987 150 F HN 0.016 nan 8.300 nan 0.000 0.475 151 L N -0.713 120.513 121.223 0.004 0.000 2.012 151 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 151 L C 2.426 179.206 176.870 -0.149 0.000 1.073 151 L CA 1.022 55.804 54.840 -0.096 0.000 0.748 151 L CB -0.896 41.142 42.059 -0.035 0.000 0.891 151 L HN 0.243 nan 8.230 nan 0.000 0.431 152 L N 0.179 121.345 121.223 -0.096 0.000 2.046 152 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 152 L C 2.329 179.121 176.870 -0.130 0.000 1.077 152 L CA 2.061 56.848 54.840 -0.088 0.000 0.747 152 L CB -1.147 40.884 42.059 -0.046 0.000 0.896 152 L HN 0.144 nan 8.230 nan 0.000 0.432 153 G N -0.686 108.012 108.800 -0.171 0.000 2.484 153 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 153 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 153 G C 1.639 176.382 174.900 -0.262 0.000 1.219 153 G CA 1.839 46.821 45.100 -0.196 0.000 0.791 153 G HN 0.460 nan 8.290 nan 0.000 0.550 154 V N -0.318 119.330 119.914 -0.443 0.000 2.392 154 V HA -0.046 4.074 4.120 -0.000 0.000 0.249 154 V C 2.984 178.929 176.094 -0.249 0.000 1.059 154 V CA 2.129 64.178 62.300 -0.419 0.000 1.051 154 V CB -1.310 30.132 31.823 -0.636 0.000 0.658 154 V HN 0.474 nan 8.190 nan 0.000 0.455 155 A N 1.476 124.171 122.820 -0.209 0.000 1.892 155 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 155 A C 1.886 179.417 177.584 -0.088 0.000 1.188 155 A CA 1.826 53.790 52.037 -0.121 0.000 0.631 155 A CB -1.222 17.722 19.000 -0.093 0.000 0.822 155 A HN 1.262 nan 8.150 nan 0.000 0.447 159 L N 0.856 122.021 121.223 -0.097 0.000 2.375 159 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 159 L C -0.554 176.223 176.870 -0.156 0.000 1.058 159 L CA -0.986 53.718 54.840 -0.226 0.000 0.803 159 L CB 1.168 43.075 42.059 -0.253 0.000 1.212 159 L HN -0.068 nan 8.230 nan 0.000 0.451 160 D N 0.622 120.929 120.400 -0.154 0.000 2.198 160 D HA 0.721 5.361 4.640 -0.000 0.000 0.247 160 D C -0.613 175.711 176.300 0.040 0.000 1.010 160 D CA -0.048 53.908 54.000 -0.073 0.000 0.880 160 D CB 2.289 43.064 40.800 -0.042 0.000 1.209 160 D HN 0.619 nan 8.370 nan 0.000 0.451 161 A N 0.681 123.486 122.820 -0.025 0.000 2.602 161 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 161 A C -1.649 175.966 177.584 0.051 0.000 1.114 161 A CA -0.704 51.407 52.037 0.122 0.000 0.683 161 A CB 1.983 21.005 19.000 0.037 0.000 1.281 161 A HN 0.352 nan 8.150 nan 0.000 0.416 162 V N 1.446 121.444 119.914 0.141 0.000 2.752 162 V HA 0.682 4.801 4.120 -0.000 0.000 0.302 162 V C -2.939 173.195 176.094 0.068 0.000 1.133 162 V CA -1.768 60.572 62.300 0.068 0.000 0.919 162 V CB 2.723 34.611 31.823 0.107 0.000 1.026 162 V HN 0.769 nan 8.190 nan 0.000 0.429 163 P HA 0.448 nan 4.420 nan 0.000 0.287 163 P C -0.839 176.487 177.300 0.043 0.000 1.294 163 P CA -0.040 63.062 63.100 0.004 0.000 0.776 163 P CB 0.984 32.670 31.700 -0.023 0.000 0.889 164 I N 3.796 124.391 120.570 0.043 0.000 2.389 164 I HA 0.199 4.368 4.170 -0.000 0.000 0.288 164 I C 1.401 177.642 176.117 0.205 0.000 0.999 164 I CA -0.386 60.979 61.300 0.108 0.000 1.129 164 I CB 1.999 40.043 38.000 0.074 0.000 1.288 164 I HN 0.407 nan 8.210 nan 0.000 0.444 165 E N 3.790 124.126 120.200 0.226 0.000 2.489 165 E HA 0.146 4.496 4.350 -0.000 0.000 0.204 165 E C 0.845 177.454 176.600 0.015 0.000 1.006 165 E CA -0.174 56.364 56.400 0.229 0.000 0.936 165 E CB 0.618 30.407 29.700 0.148 0.000 1.002 165 E HN 0.678 nan 8.360 nan 0.000 0.488 166 G N 2.053 110.887 108.800 0.058 0.000 2.915 166 G HA2 0.415 4.375 3.960 -0.000 0.000 0.298 166 G HA3 0.415 4.375 3.960 -0.000 0.000 0.298 166 G C -0.796 173.752 174.900 -0.587 0.000 0.837 166 G CA -0.385 44.569 45.100 -0.244 0.000 1.752 166 G HN 0.304 nan 8.290 nan 0.000 0.526 167 F N -0.885 118.376 119.950 -1.148 0.000 2.713 167 F HA 0.535 5.061 4.527 -0.001 0.000 0.311 167 F C -1.420 174.029 175.800 -0.586 0.000 1.141 167 F CA -1.814 55.726 58.000 -0.767 0.000 0.939 167 F CB 1.455 40.280 39.000 -0.291 0.000 1.325 167 F HN 0.054 nan 8.300 nan 0.000 0.453 168 D N 1.637 122.009 120.400 -0.046 0.000 2.380 168 D HA 0.437 5.077 4.640 -0.000 0.000 0.230 168 D C 0.888 177.220 176.300 0.054 0.000 1.154 168 D CA 0.424 54.444 54.000 0.033 0.000 0.859 168 D CB 1.802 42.718 40.800 0.193 0.000 1.045 168 D HN 0.834 nan 8.370 nan 0.000 0.495 169 A N 4.417 127.144 122.820 -0.154 0.000 1.877 169 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 169 A C 1.878 179.519 177.584 0.095 0.000 1.186 169 A CA 1.245 53.296 52.037 0.024 0.000 0.620 169 A CB -0.303 18.640 19.000 -0.095 0.000 0.822 169 A HN 0.679 nan 8.150 nan 0.000 0.443 170 E N -0.435 119.793 120.200 0.046 0.000 2.070 170 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 170 E C 1.999 178.646 176.600 0.078 0.000 1.004 170 E CA 1.555 57.987 56.400 0.054 0.000 0.805 170 E CB -0.331 29.390 29.700 0.034 0.000 0.744 170 E HN 0.396 nan 8.360 nan 0.000 0.451 171 V N 1.124 121.094 119.914 0.094 0.000 2.307 171 V HA -0.226 3.893 4.120 -0.000 0.000 0.245 171 V C 2.255 178.425 176.094 0.128 0.000 1.045 171 V CA 1.344 63.701 62.300 0.096 0.000 1.024 171 V CB -0.396 31.486 31.823 0.100 0.000 0.651 171 V HN 0.237 nan 8.190 nan 0.000 0.449 172 L N 0.501 121.840 121.223 0.193 0.000 2.042 172 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 172 L C 2.042 179.072 176.870 0.267 0.000 1.076 172 L CA 2.072 57.062 54.840 0.249 0.000 0.749 172 L CB -1.082 41.148 42.059 0.285 0.000 0.893 172 L HN 0.331 nan 8.230 nan 0.000 0.432 173 D N -0.258 120.258 120.400 0.193 0.000 2.084 173 D HA -0.150 4.489 4.640 -0.000 0.000 0.194 173 D C 2.238 178.619 176.300 0.135 0.000 0.990 173 D CA 1.638 55.734 54.000 0.160 0.000 0.826 173 D CB -0.388 40.477 40.800 0.108 0.000 0.971 173 D HN 0.438 nan 8.370 nan 0.000 0.453 174 A N 1.017 123.890 122.820 0.088 0.000 1.884 174 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 174 A C 2.134 179.722 177.584 0.007 0.000 1.197 174 A CA 2.307 54.369 52.037 0.042 0.000 0.637 174 A CB -0.812 18.203 19.000 0.025 0.000 0.827 174 A HN 0.185 nan 8.150 nan 0.000 0.450 175 E N -0.926 119.269 120.200 -0.007 0.000 2.171 175 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 175 E C 0.810 177.158 176.600 -0.421 0.000 0.997 175 E CA 1.461 57.735 56.400 -0.209 0.000 0.810 175 E CB -0.350 29.225 29.700 -0.209 0.000 0.738 175 E HN 0.639 nan 8.360 nan 0.000 0.467 176 F N -1.278 118.669 119.950 -0.005 0.000 2.683 176 F HA 0.366 4.893 4.527 -0.000 0.000 0.306 176 F C 1.208 176.999 175.800 -0.016 0.000 1.102 176 F CA 0.136 58.128 58.000 -0.015 0.000 1.244 176 F CB 0.875 39.860 39.000 -0.024 0.000 1.029 176 F HN 0.073 nan 8.300 nan 0.000 0.545 177 G N 1.587 110.444 108.800 0.095 0.000 2.395 177 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.300 177 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.300 177 G C 0.993 175.935 174.900 0.069 0.000 0.998 177 G CA 0.590 45.725 45.100 0.059 0.000 1.046 177 G HN 0.482 nan 8.290 nan 0.000 0.513 178 L N -0.750 120.528 121.223 0.090 0.000 2.095 178 L HA 0.035 4.374 4.340 -0.000 0.000 0.204 178 L C 2.861 179.755 176.870 0.039 0.000 1.080 178 L CA 1.651 56.539 54.840 0.080 0.000 0.759 178 L CB -0.405 41.713 42.059 0.099 0.000 0.914 178 L HN 0.423 nan 8.230 nan 0.000 0.439 179 K N 0.630 121.047 120.400 0.027 0.000 2.074 179 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 179 K C 2.007 178.587 176.600 -0.033 0.000 1.048 179 K CA 1.868 58.152 56.287 -0.004 0.000 0.926 179 K CB 0.027 32.529 32.500 0.002 0.000 0.713 179 K HN 0.277 nan 8.250 nan 0.000 0.444 180 E N 0.529 120.718 120.200 -0.018 0.000 2.072 180 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 180 E C 1.433 178.002 176.600 -0.053 0.000 0.985 180 E CA 1.244 57.628 56.400 -0.028 0.000 0.801 180 E CB 0.199 29.893 29.700 -0.009 0.000 0.750 180 E HN 0.232 nan 8.360 nan 0.000 0.452 181 K N -0.974 119.399 120.400 -0.045 0.000 2.504 181 K HA 0.027 4.347 4.320 -0.000 0.000 0.195 181 K C 0.878 177.307 176.600 -0.284 0.000 1.036 181 K CA 0.544 56.789 56.287 -0.070 0.000 0.984 181 K CB 0.373 32.889 32.500 0.026 0.000 0.788 181 K HN 0.308 nan 8.250 nan 0.000 0.488 182 G N 0.565 109.178 108.800 -0.313 0.000 2.140 182 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.211 182 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.211 182 G C -0.617 173.837 174.900 -0.743 0.000 1.013 182 G CA -0.362 44.429 45.100 -0.515 0.000 0.705 182 G HN 0.197 nan 8.290 nan 0.000 0.508 183 Y N -1.123 119.106 120.300 -0.118 0.000 2.634 183 Y HA 0.842 5.391 4.550 -0.000 0.000 0.340 183 Y C 0.384 176.250 175.900 -0.057 0.000 1.058 183 Y CA -0.531 57.500 58.100 -0.115 0.000 1.081 183 Y CB 2.111 40.475 38.460 -0.159 0.000 1.295 183 Y HN 0.229 nan 8.280 nan 0.000 0.487 184 T N 0.749 115.396 114.554 0.154 0.000 2.933 184 T HA 0.500 4.850 4.350 -0.000 0.000 0.305 184 T C -1.074 173.696 174.700 0.116 0.000 1.092 184 T CA -0.816 61.349 62.100 0.108 0.000 1.008 184 T CB 0.539 69.452 68.868 0.075 0.000 1.102 184 T HN 0.745 nan 8.240 nan 0.000 0.469 185 S N 4.384 120.165 115.700 0.135 0.000 2.565 185 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 185 S C 0.793 175.563 174.600 0.284 0.000 1.326 185 S CA -0.716 57.591 58.200 0.179 0.000 1.045 185 S CB 0.831 64.159 63.200 0.215 0.000 0.918 185 S HN 0.696 nan 8.310 nan 0.000 0.505 186 L N 1.586 122.984 121.223 0.292 0.000 2.713 186 L HA 0.371 4.711 4.340 -0.000 0.000 0.223 186 L C -0.694 176.394 176.870 0.365 0.000 1.040 186 L CA 0.028 55.042 54.840 0.290 0.000 0.894 186 L CB 0.581 42.740 42.059 0.166 0.000 1.361 186 L HN 0.526 nan 8.230 nan 0.000 0.490 187 V N 0.280 120.288 119.914 0.157 0.000 2.888 187 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 187 V C -0.733 175.273 176.094 -0.147 0.000 1.114 187 V CA -0.734 61.572 62.300 0.010 0.000 0.940 187 V CB 2.706 34.327 31.823 -0.336 0.000 1.021 187 V HN -0.222 nan 8.190 nan 0.000 0.426 188 V N 3.741 123.488 119.914 -0.278 0.000 2.495 188 V HA 0.591 4.710 4.120 -0.000 0.000 0.298 188 V C -0.510 175.517 176.094 -0.112 0.000 1.031 188 V CA -0.587 61.533 62.300 -0.299 0.000 0.871 188 V CB 2.027 33.523 31.823 -0.544 0.000 0.988 188 V HN 0.622 nan 8.190 nan 0.000 0.432 189 V N 6.680 126.576 119.914 -0.030 0.000 2.340 189 V HA 0.339 4.459 4.120 -0.000 0.000 0.277 189 V C -2.533 173.573 176.094 0.021 0.000 1.017 189 V CA -1.742 60.588 62.300 0.051 0.000 0.820 189 V CB 1.561 33.506 31.823 0.203 0.000 1.028 189 V HN 0.717 nan 8.190 nan 0.000 0.436 190 P HA 0.313 nan 4.420 nan 0.000 0.271 190 P C -0.742 176.478 177.300 -0.134 0.000 1.218 190 P CA 0.049 63.023 63.100 -0.209 0.000 0.780 190 P CB 1.104 32.544 31.700 -0.433 0.000 0.901 191 V N 1.941 121.749 119.914 -0.177 0.000 2.760 191 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 191 V C 0.554 176.608 176.094 -0.067 0.000 1.077 191 V CA 0.046 62.330 62.300 -0.026 0.000 0.910 191 V CB 1.581 33.432 31.823 0.045 0.000 1.008 191 V HN 0.920 nan 8.190 nan 0.000 0.424 192 G N 2.700 111.526 108.800 0.045 0.000 2.566 192 G HA2 0.284 4.244 3.960 -0.000 0.000 0.138 192 G HA3 0.284 4.244 3.960 -0.000 0.000 0.138 192 G C -1.410 173.403 174.900 -0.146 0.000 1.133 192 G CA -0.595 44.516 45.100 0.018 0.000 1.037 192 G HN 0.668 nan 8.290 nan 0.000 0.491 193 H N 0.849 120.103 119.070 0.306 0.000 2.717 193 H HA 0.376 4.932 4.556 -0.001 0.000 0.366 193 H C -0.380 174.997 175.328 0.081 0.000 1.132 193 H CA -0.385 55.742 56.048 0.130 0.000 1.180 193 H CB 1.631 31.398 29.762 0.008 0.000 1.678 193 H HN 0.818 nan 8.280 nan 0.000 0.537 194 H N 0.829 119.937 119.070 0.064 0.000 2.771 194 H HA 0.185 4.741 4.556 -0.001 0.000 0.364 194 H C -0.139 175.219 175.328 0.050 0.000 1.133 194 H CA -0.221 55.793 56.048 -0.057 0.000 1.423 194 H CB 0.964 30.716 29.762 -0.016 0.000 1.425 194 H HN 0.543 nan 8.280 nan 0.000 0.606 195 S N 1.297 117.089 115.700 0.152 0.000 2.730 195 S HA 0.180 4.650 4.470 -0.000 0.000 0.284 195 S C 1.449 176.165 174.600 0.193 0.000 1.153 195 S CA -0.294 57.976 58.200 0.117 0.000 0.995 195 S CB 1.160 64.428 63.200 0.114 0.000 1.058 195 S HN 0.732 nan 8.310 nan 0.000 0.552 196 V N -1.180 118.810 119.914 0.127 0.000 3.241 196 V HA 0.022 4.141 4.120 -0.000 0.000 0.269 196 V C 1.605 177.777 176.094 0.129 0.000 1.151 196 V CA 1.441 63.820 62.300 0.131 0.000 1.158 196 V CB -1.520 30.352 31.823 0.081 0.000 0.764 196 V HN 0.866 nan 8.190 nan 0.000 0.508 197 E N 0.450 120.728 120.200 0.130 0.000 2.371 197 E HA -0.026 4.323 4.350 -0.000 0.000 0.194 197 E C 0.461 177.160 176.600 0.165 0.000 1.012 197 E CA 0.392 56.873 56.400 0.134 0.000 0.860 197 E CB 0.032 29.803 29.700 0.119 0.000 0.811 197 E HN 0.560 nan 8.360 nan 0.000 0.502 198 D N 0.806 121.289 120.400 0.139 0.000 2.402 198 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 198 D C 0.446 176.753 176.300 0.012 0.000 1.226 198 D CA -0.402 53.632 54.000 0.057 0.000 0.918 198 D CB 0.108 40.917 40.800 0.016 0.000 1.043 198 D HN 0.080 nan 8.370 nan 0.000 0.506 199 F N 2.269 122.195 119.950 -0.041 0.000 2.748 199 F HA 0.162 4.688 4.527 -0.001 0.000 0.299 199 F C 1.357 177.073 175.800 -0.140 0.000 1.154 199 F CA -0.064 57.890 58.000 -0.076 0.000 1.446 199 F CB -0.358 38.616 39.000 -0.043 0.000 1.112 199 F HN 0.174 nan 8.300 nan 0.000 0.584 200 N N 1.313 119.587 118.700 -0.710 0.000 2.270 200 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 200 N C 2.139 177.212 175.510 -0.728 0.000 1.016 200 N CA 0.875 53.532 53.050 -0.655 0.000 0.870 200 N CB -0.137 38.088 38.487 -0.436 0.000 0.979 200 N HN 0.470 nan 8.380 nan 0.000 0.431 201 A N 0.942 123.189 122.820 -0.954 0.000 1.986 201 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 201 A C 2.077 179.245 177.584 -0.693 0.000 1.171 201 A CA 1.887 53.121 52.037 -1.339 0.000 0.640 201 A CB -0.738 17.521 19.000 -1.234 0.000 0.811 201 A HN 0.376 nan 8.150 nan 0.000 0.451 202 G N -1.414 107.148 108.800 -0.397 0.000 3.189 202 G HA2 0.429 4.388 3.960 -0.000 0.000 0.225 202 G HA3 0.429 4.388 3.960 -0.000 0.000 0.225 202 G C 0.316 175.125 174.900 -0.151 0.000 1.159 202 G CA -0.376 44.599 45.100 -0.208 0.000 0.763 202 G HN 0.358 nan 8.290 nan 0.000 0.549 203 L N 1.304 122.407 121.223 -0.200 0.000 2.375 203 L HA 0.338 4.677 4.340 -0.000 0.000 0.271 203 L C -1.853 174.953 176.870 -0.107 0.000 1.107 203 L CA -1.876 52.895 54.840 -0.115 0.000 0.806 203 L CB 1.164 43.155 42.059 -0.115 0.000 1.146 203 L HN -0.071 nan 8.230 nan 0.000 0.447 204 P HA 0.081 nan 4.420 nan 0.000 0.266 204 P C -0.821 176.454 177.300 -0.042 0.000 1.195 204 P CA -0.169 62.904 63.100 -0.045 0.000 0.768 204 P CB 0.369 32.055 31.700 -0.024 0.000 0.838 205 K N 0.887 121.267 120.400 -0.032 0.000 2.319 205 K HA 0.364 4.684 4.320 -0.000 0.000 0.265 205 K C 0.273 176.868 176.600 -0.008 0.000 1.000 205 K CA -0.012 56.266 56.287 -0.015 0.000 0.943 205 K CB 0.458 32.956 32.500 -0.003 0.000 0.950 205 K HN 0.329 nan 8.250 nan 0.000 0.485 206 S N 1.350 117.050 115.700 -0.002 0.000 2.557 206 S HA 0.511 4.981 4.470 -0.000 0.000 0.291 206 S C -1.284 173.320 174.600 0.005 0.000 1.116 206 S CA -0.895 57.306 58.200 0.001 0.000 0.992 206 S CB 0.710 63.911 63.200 0.002 0.000 1.028 206 S HN 0.449 nan 8.310 nan 0.000 0.484 207 R N 2.882 123.385 120.500 0.005 0.000 2.668 207 R HA 0.409 4.748 4.340 -0.000 0.000 0.272 207 R C -1.005 175.299 176.300 0.007 0.000 1.019 207 R CA -0.746 55.358 56.100 0.007 0.000 0.894 207 R CB 1.034 31.339 30.300 0.008 0.000 1.228 207 R HN 0.665 nan 8.270 nan 0.000 0.460 208 L N 3.778 125.005 121.223 0.008 0.000 2.483 208 L HA 0.161 4.501 4.340 -0.000 0.000 0.276 208 L C -1.391 175.483 176.870 0.007 0.000 1.213 208 L CA -1.210 53.634 54.840 0.007 0.000 0.843 208 L CB 0.019 42.083 42.059 0.008 0.000 1.107 208 L HN 0.272 nan 8.230 nan 0.000 0.487 209 P HA 0.072 nan 4.420 nan 0.000 0.271 209 P C 0.827 178.131 177.300 0.007 0.000 1.218 209 P CA -0.369 62.735 63.100 0.006 0.000 0.780 209 P CB 0.942 32.645 31.700 0.006 0.000 0.901 210 L N 1.054 122.282 121.223 0.008 0.000 2.137 210 L HA -0.226 4.113 4.340 -0.000 0.000 0.213 210 L C 2.528 179.403 176.870 0.009 0.000 1.085 210 L CA 1.743 56.589 54.840 0.009 0.000 0.760 210 L CB -0.761 41.303 42.059 0.009 0.000 0.893 210 L HN 0.559 nan 8.230 nan 0.000 0.434 211 E N -0.328 119.877 120.200 0.008 0.000 2.267 211 E HA -0.213 4.136 4.350 -0.000 0.000 0.197 211 E C 1.648 178.252 176.600 0.008 0.000 0.998 211 E CA 1.673 58.077 56.400 0.007 0.000 0.830 211 E CB 0.133 29.837 29.700 0.006 0.000 0.751 211 E HN 0.492 nan 8.360 nan 0.000 0.491 212 T N -0.877 113.682 114.554 0.008 0.000 2.983 212 T HA -0.060 4.290 4.350 -0.000 0.000 0.250 212 T C 1.878 176.583 174.700 0.010 0.000 1.037 212 T CA 1.298 63.403 62.100 0.008 0.000 1.142 212 T CB 0.002 68.875 68.868 0.008 0.000 0.876 212 T HN 0.331 nan 8.240 nan 0.000 0.455 213 T N -0.302 114.258 114.554 0.010 0.000 3.065 213 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 213 T C 0.214 174.921 174.700 0.013 0.000 1.099 213 T CA -0.208 61.899 62.100 0.012 0.000 1.063 213 T CB -0.086 68.789 68.868 0.012 0.000 0.948 213 T HN 0.135 nan 8.240 nan 0.000 0.506 214 L N 1.629 122.860 121.223 0.012 0.000 2.356 214 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 214 L C -1.172 175.705 176.870 0.013 0.000 0.996 214 L CA -0.300 54.548 54.840 0.013 0.000 0.822 214 L CB 2.249 44.316 42.059 0.013 0.000 1.256 214 L HN -0.071 nan 8.230 nan 0.000 0.413 215 T N 4.239 118.802 114.554 0.014 0.000 2.788 215 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 215 T C -0.466 174.243 174.700 0.014 0.000 1.009 215 T CA -0.380 61.727 62.100 0.013 0.000 0.949 215 T CB 0.495 69.371 68.868 0.014 0.000 0.946 215 T HN 0.610 nan 8.240 nan 0.000 0.453 216 E N 1.875 122.083 120.200 0.013 0.000 2.301 216 E HA 0.649 4.998 4.350 -0.000 0.000 0.275 216 E C -0.500 176.107 176.600 0.013 0.000 1.030 216 E CA -0.578 55.830 56.400 0.013 0.000 0.852 216 E CB 1.819 31.526 29.700 0.011 0.000 1.060 216 E HN 0.234 nan 8.360 nan 0.000 0.401 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556