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 1xvc_1_F DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAQLN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VHLQSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.844 176.870 -0.044 0.000 1.165 4 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 4 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 5 G N -0.064 108.695 108.800 -0.067 0.000 2.861 5 G HA2 0.198 4.158 3.960 0.000 0.000 0.160 5 G HA3 0.198 4.158 3.960 0.000 0.000 0.160 5 G C 0.775 175.594 174.900 -0.135 0.000 1.570 5 G CA 0.300 45.351 45.100 -0.082 0.000 0.925 5 G HN -0.038 nan 8.290 nan 0.000 0.754 6 I N 1.316 121.774 120.570 -0.185 0.000 2.054 6 I HA -0.033 4.137 4.170 0.000 0.000 0.231 6 I C 2.366 178.233 176.117 -0.418 0.000 1.052 6 I CA 1.889 62.987 61.300 -0.336 0.000 1.320 6 I CB -1.668 36.036 38.000 -0.492 0.000 1.063 6 I HN 0.315 nan 8.210 nan 0.000 0.393 7 H N -0.939 118.033 119.070 -0.164 0.000 2.497 7 H HA 0.160 4.716 4.556 0.000 0.000 0.282 7 H C 0.682 175.802 175.328 -0.347 0.000 1.003 7 H CA 0.424 56.320 56.048 -0.254 0.000 1.307 7 H CB 0.368 30.029 29.762 -0.168 0.000 1.437 7 H HN 0.148 nan 8.280 nan 0.000 0.544 8 S N 1.100 116.715 115.700 -0.142 0.000 2.756 8 S HA 0.352 4.822 4.470 0.000 0.000 0.303 8 S C -1.349 173.174 174.600 -0.127 0.000 1.135 8 S CA -0.934 57.167 58.200 -0.165 0.000 1.066 8 S CB 0.037 63.185 63.200 -0.086 0.000 1.008 8 S HN 0.572 nan 8.310 nan 0.000 0.482 9 N N 2.507 121.123 118.700 -0.139 0.000 2.525 9 N HA 0.440 5.180 4.740 0.000 0.000 0.270 9 N C -0.114 175.375 175.510 -0.034 0.000 1.321 9 N CA -0.815 52.191 53.050 -0.074 0.000 0.797 9 N CB 0.413 38.857 38.487 -0.071 0.000 1.529 9 N HN 0.152 nan 8.380 nan 0.000 0.491 10 D N -0.563 119.836 120.400 -0.003 0.000 2.133 10 D HA -0.216 4.424 4.640 0.000 0.000 0.195 10 D C 1.487 177.824 176.300 0.062 0.000 0.997 10 D CA 2.103 56.117 54.000 0.024 0.000 0.840 10 D CB -0.452 40.362 40.800 0.023 0.000 0.947 10 D HN 0.769 nan 8.370 nan 0.000 0.452 11 T N 0.119 114.721 114.554 0.081 0.000 2.833 11 T HA -0.147 4.204 4.350 0.000 0.000 0.269 11 T C 1.938 176.794 174.700 0.260 0.000 1.054 11 T CA 1.055 63.257 62.100 0.170 0.000 1.135 11 T CB 0.116 69.088 68.868 0.174 0.000 0.869 11 T HN 0.076 nan 8.240 nan 0.000 0.466 12 R N 0.401 120.986 120.500 0.143 0.000 2.073 12 R HA -0.016 4.324 4.340 0.000 0.000 0.229 12 R C 2.323 178.774 176.300 0.253 0.000 1.120 12 R CA 1.581 57.785 56.100 0.174 0.000 0.967 12 R CB -0.241 29.917 30.300 -0.236 0.000 0.862 12 R HN 0.471 nan 8.270 nan 0.000 0.436 13 D N 0.726 121.203 120.400 0.130 0.000 2.178 13 D HA -0.135 4.505 4.640 0.000 0.000 0.201 13 D C 1.750 178.131 176.300 0.134 0.000 0.980 13 D CA 1.304 55.379 54.000 0.125 0.000 0.842 13 D CB -0.096 40.741 40.800 0.062 0.000 0.948 13 D HN 0.234 nan 8.370 nan 0.000 0.472 14 A N 0.362 123.260 122.820 0.132 0.000 1.877 14 A HA -0.171 4.149 4.320 0.000 0.000 0.216 14 A C 2.043 179.630 177.584 0.005 0.000 1.186 14 A CA 1.144 53.204 52.037 0.039 0.000 0.620 14 A CB -1.161 17.843 19.000 0.007 0.000 0.822 14 A HN 0.268 nan 8.150 nan 0.000 0.443 15 W N -0.029 121.329 121.300 0.097 0.000 2.467 15 W HA -0.028 4.632 4.660 -0.000 0.000 0.275 15 W C 2.332 178.883 176.519 0.053 0.000 1.239 15 W CA 1.515 58.906 57.345 0.077 0.000 1.266 15 W CB -0.332 29.181 29.460 0.089 0.000 1.112 15 W HN 0.285 nan 8.180 nan 0.000 0.576 16 V N -1.271 118.820 119.914 0.295 0.000 2.515 16 V HA -0.183 3.937 4.120 0.000 0.000 0.250 16 V C 1.674 177.829 176.094 0.100 0.000 1.058 16 V CA 2.053 64.467 62.300 0.190 0.000 1.064 16 V CB -0.727 31.231 31.823 0.225 0.000 0.675 16 V HN 0.143 nan 8.190 nan 0.000 0.461 17 N N 0.789 119.533 118.700 0.073 0.000 2.416 17 N HA -0.038 4.702 4.740 0.000 0.000 0.177 17 N C 1.746 177.249 175.510 -0.011 0.000 1.036 17 N CA 1.372 54.435 53.050 0.022 0.000 0.901 17 N CB -0.013 38.477 38.487 0.006 0.000 0.976 17 N HN 0.655 nan 8.380 nan 0.000 0.444 18 K N 1.244 121.626 120.400 -0.030 0.000 2.076 18 K HA -0.032 4.288 4.320 0.000 0.000 0.204 18 K C 1.918 178.512 176.600 -0.009 0.000 1.051 18 K CA 0.684 56.923 56.287 -0.080 0.000 0.949 18 K CB 0.075 32.426 32.500 -0.248 0.000 0.726 18 K HN 0.079 nan 8.250 nan 0.000 0.443 19 I N -0.954 119.643 120.570 0.045 0.000 2.546 19 I HA 0.038 4.208 4.170 0.000 0.000 0.255 19 I C 2.016 178.138 176.117 0.009 0.000 1.163 19 I CA 1.218 62.538 61.300 0.034 0.000 1.457 19 I CB -0.593 37.421 38.000 0.023 0.000 1.092 19 I HN -0.020 nan 8.210 nan 0.000 0.434 20 A N 0.488 123.314 122.820 0.010 0.000 2.070 20 A HA -0.119 4.201 4.320 0.000 0.000 0.220 20 A C 2.158 179.741 177.584 -0.001 0.000 1.159 20 A CA 1.257 53.296 52.037 0.003 0.000 0.656 20 A CB -0.550 18.455 19.000 0.009 0.000 0.800 20 A HN 0.552 nan 8.150 nan 0.000 0.453 21 Q N -0.317 119.480 119.800 -0.004 0.000 2.378 21 Q HA 0.142 4.482 4.340 0.000 0.000 0.205 21 Q C 0.396 176.394 176.000 -0.002 0.000 0.954 21 Q CA 0.264 56.063 55.803 -0.007 0.000 0.901 21 Q CB -0.415 28.313 28.738 -0.016 0.000 0.981 21 Q HN 0.633 nan 8.270 nan 0.000 0.483 22 L N 2.687 123.910 121.223 0.001 0.000 2.453 22 L HA 0.031 4.371 4.340 0.000 0.000 0.272 22 L C 0.826 177.696 176.870 0.001 0.000 1.182 22 L CA 0.419 55.261 54.840 0.004 0.000 0.858 22 L CB 0.139 42.201 42.059 0.004 0.000 1.120 22 L HN 0.377 nan 8.230 nan 0.000 0.474 23 N N -0.459 118.244 118.700 0.005 0.000 2.261 23 N HA 0.102 4.842 4.740 0.000 0.000 0.241 23 N C -0.876 174.641 175.510 0.011 0.000 1.374 23 N CA -0.453 52.600 53.050 0.006 0.000 0.802 23 N CB 0.887 39.377 38.487 0.006 0.000 1.339 23 N HN 0.434 nan 8.380 nan 0.000 0.498 24 T N 0.874 115.437 114.554 0.014 0.000 3.071 24 T HA 0.171 4.521 4.350 0.000 0.000 0.311 24 T C 0.687 175.402 174.700 0.024 0.000 1.042 24 T CA -0.549 61.566 62.100 0.023 0.000 1.028 24 T CB 2.421 71.306 68.868 0.027 0.000 1.068 24 T HN 0.060 nan 8.240 nan 0.000 0.451 25 L N 3.111 124.350 121.223 0.027 0.000 2.013 25 L HA -0.055 4.285 4.340 0.000 0.000 0.212 25 L C 2.420 179.320 176.870 0.049 0.000 1.073 25 L CA 2.133 56.982 54.840 0.015 0.000 0.753 25 L CB -0.413 41.653 42.059 0.012 0.000 0.890 25 L HN 0.873 nan 8.230 nan 0.000 0.432 26 E N -0.608 119.638 120.200 0.077 0.000 2.085 26 E HA -0.305 4.045 4.350 0.000 0.000 0.194 26 E C 2.203 178.850 176.600 0.079 0.000 0.994 26 E CA 2.109 58.567 56.400 0.096 0.000 0.801 26 E CB -0.052 29.693 29.700 0.074 0.000 0.743 26 E HN 0.571 nan 8.360 nan 0.000 0.453 27 K N 0.686 121.119 120.400 0.054 0.000 1.973 27 K HA 0.016 4.336 4.320 0.000 0.000 0.210 27 K C 2.250 178.884 176.600 0.056 0.000 1.045 27 K CA 1.556 57.871 56.287 0.047 0.000 0.937 27 K CB -1.441 31.079 32.500 0.033 0.000 0.721 27 K HN 0.318 nan 8.250 nan 0.000 0.438 28 A N 1.127 123.970 122.820 0.040 0.000 1.917 28 A HA 0.138 4.458 4.320 0.000 0.000 0.219 28 A C 2.772 180.379 177.584 0.038 0.000 1.182 28 A CA 2.588 54.641 52.037 0.027 0.000 0.633 28 A CB -0.987 18.009 19.000 -0.006 0.000 0.819 28 A HN 1.062 nan 8.150 nan 0.000 0.448 29 A N -0.602 122.253 122.820 0.059 0.000 1.933 29 A HA -0.139 4.181 4.320 0.000 0.000 0.218 29 A C 1.981 179.719 177.584 0.257 0.000 1.175 29 A CA 2.150 54.250 52.037 0.105 0.000 0.628 29 A CB -0.423 18.670 19.000 0.156 0.000 0.814 29 A HN 0.548 nan 8.150 nan 0.000 0.444 30 E N -0.412 119.917 120.200 0.215 0.000 2.072 30 E HA -0.149 4.201 4.350 0.000 0.000 0.191 30 E C 1.982 178.668 176.600 0.143 0.000 0.985 30 E CA 1.490 57.984 56.400 0.157 0.000 0.801 30 E CB -0.367 29.364 29.700 0.052 0.000 0.750 30 E HN 0.574 nan 8.360 nan 0.000 0.452 31 M N -0.387 119.291 119.600 0.131 0.000 2.065 31 M HA -0.173 4.307 4.480 0.000 0.000 0.259 31 M C 2.063 178.481 176.300 0.197 0.000 1.069 31 M CA 1.487 56.889 55.300 0.170 0.000 1.110 31 M CB -0.222 32.475 32.600 0.160 0.000 1.328 31 M HN 0.343 nan 8.290 nan 0.000 0.405 32 L N 0.986 122.280 121.223 0.117 0.000 1.990 32 L HA -0.263 4.077 4.340 0.000 0.000 0.213 32 L C 2.310 179.264 176.870 0.142 0.000 1.072 32 L CA 2.296 57.181 54.840 0.075 0.000 0.755 32 L CB -0.856 41.183 42.059 -0.033 0.000 0.889 32 L HN 0.286 nan 8.230 nan 0.000 0.432 33 K N -0.719 119.765 120.400 0.139 0.000 2.074 33 K HA -0.270 4.050 4.320 0.000 0.000 0.209 33 K C 2.218 178.897 176.600 0.132 0.000 1.048 33 K CA 1.966 58.340 56.287 0.146 0.000 0.926 33 K CB -0.457 32.217 32.500 0.291 0.000 0.713 33 K HN 0.458 nan 8.250 nan 0.000 0.444 34 Q N -0.500 119.393 119.800 0.154 0.000 2.083 34 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 34 Q C 1.886 177.985 176.000 0.165 0.000 0.969 34 Q CA 1.690 57.573 55.803 0.133 0.000 0.838 34 Q CB -0.596 28.229 28.738 0.146 0.000 0.900 34 Q HN 0.402 nan 8.270 nan 0.000 0.436 35 F N 0.689 120.703 119.950 0.107 0.000 2.154 35 F HA -0.198 4.329 4.527 0.000 0.000 0.301 35 F C 1.901 177.767 175.800 0.110 0.000 1.087 35 F CA 1.687 59.778 58.000 0.151 0.000 1.274 35 F CB 0.045 39.060 39.000 0.025 0.000 1.009 35 F HN 0.049 nan 8.300 nan 0.000 0.485 36 R N -0.984 119.627 120.500 0.185 0.000 2.189 36 R HA -0.092 4.248 4.340 0.000 0.000 0.218 36 R C 1.990 178.257 176.300 -0.054 0.000 1.074 36 R CA 1.119 57.252 56.100 0.055 0.000 0.991 36 R CB -0.175 30.170 30.300 0.074 0.000 0.883 36 R HN 0.294 nan 8.270 nan 0.000 0.457 37 M N 0.308 119.882 119.600 -0.045 0.000 2.288 37 M HA -0.048 4.432 4.480 0.000 0.000 0.266 37 M C 0.999 177.187 176.300 -0.187 0.000 1.072 37 M CA 1.400 56.658 55.300 -0.071 0.000 1.132 37 M CB -0.332 32.251 32.600 -0.028 0.000 1.386 37 M HN 0.028 nan 8.290 nan 0.000 0.432 38 D N -0.765 119.450 120.400 -0.309 0.000 2.183 38 D HA -0.052 4.588 4.640 0.000 0.000 0.205 38 D C 1.066 176.796 176.300 -0.949 0.000 0.962 38 D CA 1.194 54.820 54.000 -0.624 0.000 0.849 38 D CB -0.024 40.292 40.800 -0.807 0.000 0.978 38 D HN 0.502 nan 8.370 nan 0.000 0.488 39 H N -1.134 117.581 119.070 -0.592 0.000 3.058 39 H HA 0.202 4.758 4.556 0.000 0.000 0.266 39 H C 0.253 174.963 175.328 -1.029 0.000 1.135 39 H CA -0.084 55.491 56.048 -0.788 0.000 1.174 39 H CB 0.662 29.846 29.762 -0.964 0.000 1.581 39 H HN -0.029 nan 8.280 nan 0.000 0.553 40 T N -0.905 113.282 114.554 -0.611 0.000 2.932 40 T HA 0.561 4.911 4.350 0.000 0.000 0.289 40 T C 0.052 174.550 174.700 -0.336 0.000 1.039 40 T CA -0.130 61.632 62.100 -0.563 0.000 1.024 40 T CB 2.458 71.202 68.868 -0.207 0.000 1.090 40 T HN 0.526 nan 8.240 nan 0.000 0.496 41 T N -0.920 113.491 114.554 -0.239 0.000 0.541 41 T HA -0.080 4.270 4.350 0.000 0.000 0.774 41 T C -2.294 172.257 174.700 -0.247 0.000 0.992 41 T CA 0.030 62.015 62.100 -0.191 0.000 4.077 41 T CB -2.179 66.606 68.868 -0.139 0.000 2.303 41 T HN 0.546 nan 8.240 nan 0.000 0.398 42 P HA 0.159 nan 4.420 nan 0.000 0.228 42 P C 0.921 178.179 177.300 -0.069 0.000 1.151 42 P CA 0.756 63.741 63.100 -0.191 0.000 0.770 42 P CB -0.120 31.395 31.700 -0.308 0.000 0.786 43 F N -0.365 119.573 119.950 -0.019 0.000 2.693 43 F HA 0.140 4.667 4.527 0.000 0.000 0.303 43 F C 1.492 177.233 175.800 -0.097 0.000 1.097 43 F CA -0.936 57.050 58.000 -0.023 0.000 1.330 43 F CB -0.961 38.039 39.000 -0.000 0.000 1.067 43 F HN -0.114 nan 8.300 nan 0.000 0.565 44 R N 0.566 121.024 120.500 -0.070 0.000 2.802 44 R HA -0.114 4.226 4.340 0.000 0.000 0.264 44 R C 0.580 176.779 176.300 -0.169 0.000 0.996 44 R CA 0.545 56.502 56.100 -0.238 0.000 1.123 44 R CB -0.097 29.884 30.300 -0.531 0.000 0.996 44 R HN 0.299 nan 8.270 nan 0.000 0.444 45 N N -0.543 118.025 118.700 -0.220 0.000 2.244 45 N HA -0.126 4.614 4.740 0.000 0.000 0.183 45 N C -0.017 175.422 175.510 -0.118 0.000 1.016 45 N CA 1.396 54.355 53.050 -0.152 0.000 0.866 45 N CB 0.107 38.482 38.487 -0.187 0.000 0.980 45 N HN 0.784 nan 8.380 nan 0.000 0.430 46 S N -1.807 113.775 115.700 -0.196 0.000 2.661 46 S HA 0.266 4.736 4.470 0.000 0.000 0.268 46 S C -1.156 173.369 174.600 -0.125 0.000 1.162 46 S CA -0.855 57.314 58.200 -0.052 0.000 0.817 46 S CB 0.503 63.688 63.200 -0.026 0.000 1.141 46 S HN 0.082 nan 8.310 nan 0.000 0.477 47 Y N 1.146 121.428 120.300 -0.030 0.000 2.660 47 Y HA 0.293 4.843 4.550 0.000 0.000 0.254 47 Y C 2.012 177.945 175.900 0.055 0.000 1.176 47 Y CA -0.109 57.993 58.100 0.003 0.000 1.195 47 Y CB 0.212 38.680 38.460 0.013 0.000 1.190 47 Y HN 0.880 nan 8.280 nan 0.000 0.535 48 E N 0.175 120.481 120.200 0.177 0.000 2.219 48 E HA -0.186 4.164 4.350 0.000 0.000 0.198 48 E C 0.891 177.601 176.600 0.182 0.000 0.998 48 E CA 1.439 57.941 56.400 0.170 0.000 0.818 48 E CB -0.281 29.515 29.700 0.160 0.000 0.741 48 E HN 0.466 nan 8.360 nan 0.000 0.477 49 L N 0.980 122.323 121.223 0.199 0.000 2.910 49 L HA 0.147 4.487 4.340 0.000 0.000 0.252 49 L C 1.219 178.231 176.870 0.237 0.000 1.195 49 L CA -0.228 54.710 54.840 0.163 0.000 1.003 49 L CB 0.193 42.255 42.059 0.005 0.000 1.328 49 L HN 0.013 nan 8.230 nan 0.000 0.540 50 D N 1.430 121.985 120.400 0.259 0.000 2.170 50 D HA -0.260 4.380 4.640 0.000 0.000 0.193 50 D C 1.643 178.102 176.300 0.266 0.000 1.004 50 D CA 1.715 55.927 54.000 0.354 0.000 0.860 50 D CB 0.285 41.287 40.800 0.336 0.000 0.931 50 D HN 0.185 nan 8.370 nan 0.000 0.448 51 N N -0.302 118.486 118.700 0.148 0.000 2.463 51 N HA -0.032 4.708 4.740 0.000 0.000 0.181 51 N C 0.293 175.808 175.510 0.008 0.000 1.078 51 N CA 0.669 53.751 53.050 0.053 0.000 0.902 51 N CB 0.351 38.855 38.487 0.027 0.000 0.970 51 N HN 0.404 nan 8.380 nan 0.000 0.451 52 D N -1.347 119.085 120.400 0.052 0.000 2.486 52 D HA -0.015 4.625 4.640 0.000 0.000 0.243 52 D C 1.554 177.908 176.300 0.090 0.000 1.146 52 D CA -0.123 53.907 54.000 0.051 0.000 0.821 52 D CB 0.143 40.981 40.800 0.065 0.000 1.201 52 D HN 0.282 nan 8.370 nan 0.000 0.525 53 Y N 1.803 122.125 120.300 0.037 0.000 2.151 53 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 53 Y C 2.019 178.002 175.900 0.138 0.000 1.166 53 Y CA 1.117 59.254 58.100 0.062 0.000 1.163 53 Y CB -0.991 37.430 38.460 -0.066 0.000 0.974 53 Y HN -0.139 nan 8.280 nan 0.000 0.511 54 L N -1.195 119.646 121.223 -0.636 0.000 2.012 54 L HA -0.217 4.123 4.340 0.000 0.000 0.210 54 L C 2.537 179.363 176.870 -0.073 0.000 1.073 54 L CA 2.157 56.760 54.840 -0.396 0.000 0.748 54 L CB -0.839 40.941 42.059 -0.464 0.000 0.891 54 L HN 0.514 nan 8.230 nan 0.000 0.431 55 W N 0.606 121.800 121.300 -0.176 0.000 2.381 55 W HA -0.192 4.468 4.660 0.000 0.000 0.301 55 W C 2.205 178.643 176.519 -0.134 0.000 1.205 55 W CA 1.148 58.424 57.345 -0.114 0.000 1.285 55 W CB -0.014 29.402 29.460 -0.073 0.000 1.133 55 W HN -0.012 nan 8.180 nan 0.000 0.521 56 I N 0.916 121.524 120.570 0.063 0.000 2.202 56 I HA -0.275 3.895 4.170 0.000 0.000 0.242 56 I C 2.436 178.211 176.117 -0.571 0.000 1.091 56 I CA 2.142 63.282 61.300 -0.268 0.000 1.368 56 I CB -1.357 36.423 38.000 -0.368 0.000 1.058 56 I HN 0.149 nan 8.210 nan 0.000 0.410 57 E N 1.021 120.974 120.200 -0.412 0.000 2.049 57 E HA -0.321 4.030 4.350 0.000 0.000 0.198 57 E C 2.290 178.682 176.600 -0.347 0.000 1.007 57 E CA 1.755 57.928 56.400 -0.378 0.000 0.809 57 E CB -0.187 29.541 29.700 0.046 0.000 0.749 57 E HN 0.465 nan 8.360 nan 0.000 0.450 58 A N 1.139 123.770 122.820 -0.316 0.000 1.940 58 A HA -0.200 4.120 4.320 0.000 0.000 0.219 58 A C 2.094 179.444 177.584 -0.390 0.000 1.176 58 A CA 1.625 53.469 52.037 -0.321 0.000 0.631 58 A CB -0.416 18.388 19.000 -0.328 0.000 0.814 58 A HN 0.107 nan 8.150 nan 0.000 0.446 59 K N -0.804 119.274 120.400 -0.537 0.000 2.209 59 K HA -0.041 4.279 4.320 0.000 0.000 0.204 59 K C 1.677 178.082 176.600 -0.326 0.000 1.048 59 K CA 0.870 56.862 56.287 -0.493 0.000 0.940 59 K CB -0.460 31.655 32.500 -0.642 0.000 0.729 59 K HN 0.421 nan 8.250 nan 0.000 0.451 60 L N 1.239 122.254 121.223 -0.348 0.000 2.131 60 L HA -0.065 4.275 4.340 0.000 0.000 0.206 60 L C 2.033 178.776 176.870 -0.212 0.000 1.087 60 L CA 1.417 56.098 54.840 -0.265 0.000 0.767 60 L CB -0.416 41.435 42.059 -0.347 0.000 0.917 60 L HN 0.166 nan 8.230 nan 0.000 0.441 61 E N -0.271 119.791 120.200 -0.230 0.000 2.085 61 E HA -0.242 4.108 4.350 0.000 0.000 0.194 61 E C 1.940 178.440 176.600 -0.166 0.000 0.994 61 E CA 1.367 57.650 56.400 -0.195 0.000 0.801 61 E CB -0.159 29.424 29.700 -0.194 0.000 0.743 61 E HN 0.581 nan 8.360 nan 0.000 0.453 62 E N 0.997 121.094 120.200 -0.172 0.000 2.058 62 E HA -0.232 4.118 4.350 0.000 0.000 0.194 62 E C 2.052 178.587 176.600 -0.108 0.000 0.997 62 E CA 1.085 57.403 56.400 -0.136 0.000 0.801 62 E CB -0.077 29.531 29.700 -0.153 0.000 0.746 62 E HN -0.033 nan 8.360 nan 0.000 0.450 63 K N 0.982 121.314 120.400 -0.113 0.000 2.025 63 K HA -0.101 4.219 4.320 0.000 0.000 0.207 63 K C 2.018 178.569 176.600 -0.082 0.000 1.049 63 K CA 0.857 57.094 56.287 -0.083 0.000 0.933 63 K CB -0.366 32.090 32.500 -0.074 0.000 0.714 63 K HN -0.054 nan 8.250 nan 0.000 0.438 64 V N 0.922 120.773 119.914 -0.105 0.000 2.490 64 V HA -0.230 3.890 4.120 0.000 0.000 0.250 64 V C 2.238 178.253 176.094 -0.131 0.000 1.061 64 V CA 1.840 64.066 62.300 -0.122 0.000 1.064 64 V CB -0.812 30.919 31.823 -0.155 0.000 0.670 64 V HN 0.444 nan 8.190 nan 0.000 0.461 65 A N 0.013 122.767 122.820 -0.110 0.000 1.841 65 A HA -0.140 4.180 4.320 0.000 0.000 0.214 65 A C 2.399 179.981 177.584 -0.003 0.000 1.195 65 A CA 2.029 54.029 52.037 -0.062 0.000 0.611 65 A CB -0.759 18.212 19.000 -0.049 0.000 0.835 65 A HN 0.302 nan 8.150 nan 0.000 0.443 66 V N 0.440 120.340 119.914 -0.023 0.000 2.255 66 V HA -0.294 3.826 4.120 0.000 0.000 0.247 66 V C 2.616 178.704 176.094 -0.010 0.000 1.051 66 V CA 2.106 64.398 62.300 -0.013 0.000 1.018 66 V CB -0.933 30.874 31.823 -0.027 0.000 0.641 66 V HN 0.558 nan 8.190 nan 0.000 0.445 67 L N -0.190 121.015 121.223 -0.030 0.000 2.012 67 L HA -0.247 4.093 4.340 0.000 0.000 0.210 67 L C 2.622 179.467 176.870 -0.042 0.000 1.073 67 L CA 2.199 57.022 54.840 -0.029 0.000 0.748 67 L CB -0.715 41.321 42.059 -0.038 0.000 0.891 67 L HN 0.342 nan 8.230 nan 0.000 0.431 68 K N 0.388 120.726 120.400 -0.104 0.000 2.057 68 K HA -0.193 4.127 4.320 0.000 0.000 0.207 68 K C 2.146 178.761 176.600 0.024 0.000 1.049 68 K CA 1.341 57.486 56.287 -0.237 0.000 0.931 68 K CB -0.065 32.197 32.500 -0.396 0.000 0.714 68 K HN 0.268 nan 8.250 nan 0.000 0.440 69 A N 1.472 124.398 122.820 0.176 0.000 1.877 69 A HA -0.143 4.177 4.320 0.000 0.000 0.216 69 A C 2.054 179.671 177.584 0.055 0.000 1.186 69 A CA 1.449 53.568 52.037 0.137 0.000 0.620 69 A CB -0.440 18.552 19.000 -0.014 0.000 0.822 69 A HN 0.337 nan 8.150 nan 0.000 0.443 70 R N -0.853 119.671 120.500 0.040 0.000 2.235 70 R HA 0.098 4.438 4.340 0.000 0.000 0.213 70 R C 2.116 178.467 176.300 0.084 0.000 1.059 70 R CA 0.759 56.883 56.100 0.039 0.000 0.997 70 R CB -0.200 30.113 30.300 0.021 0.000 0.884 70 R HN 0.551 nan 8.270 nan 0.000 0.462 71 A N 0.805 123.702 122.820 0.130 0.000 1.884 71 A HA 0.173 4.493 4.320 0.000 0.000 0.212 71 A C 0.777 178.580 177.584 0.365 0.000 1.265 71 A CA -0.024 52.141 52.037 0.212 0.000 0.626 71 A CB -0.287 18.841 19.000 0.213 0.000 0.943 71 A HN 0.076 nan 8.150 nan 0.000 0.466 72 F N 1.430 121.450 119.950 0.117 0.000 2.535 72 F HA 0.144 4.671 4.527 0.000 0.000 0.332 72 F C 0.881 176.754 175.800 0.122 0.000 1.208 72 F CA -0.201 57.879 58.000 0.134 0.000 1.330 72 F CB 0.420 39.539 39.000 0.198 0.000 1.167 72 F HN 0.486 nan 8.300 nan 0.000 0.597 73 N N -0.367 118.480 118.700 0.244 0.000 2.477 73 N HA 0.140 4.880 4.740 0.000 0.000 0.284 73 N C 0.125 175.754 175.510 0.199 0.000 1.182 73 N CA -0.686 52.455 53.050 0.153 0.000 0.949 73 N CB 0.521 39.050 38.487 0.070 0.000 1.204 73 N HN 0.555 nan 8.380 nan 0.000 0.526 74 E N -0.231 120.051 120.200 0.136 0.000 2.108 74 E HA -0.245 4.105 4.350 0.000 0.000 0.203 74 E C 1.416 178.154 176.600 0.229 0.000 1.022 74 E CA 1.953 58.444 56.400 0.151 0.000 0.823 74 E CB -0.397 29.354 29.700 0.085 0.000 0.744 74 E HN 0.444 nan 8.360 nan 0.000 0.456 75 V N 2.009 122.029 119.914 0.178 0.000 2.343 75 V HA -0.243 3.877 4.120 0.000 0.000 0.247 75 V C 1.842 178.109 176.094 0.288 0.000 1.051 75 V CA 2.027 64.446 62.300 0.198 0.000 1.036 75 V CB -0.457 31.403 31.823 0.062 0.000 0.654 75 V HN 0.189 nan 8.190 nan 0.000 0.451 76 D N -0.599 119.924 120.400 0.204 0.000 2.120 76 D HA -0.109 4.531 4.640 0.000 0.000 0.202 76 D C 1.883 178.431 176.300 0.415 0.000 0.972 76 D CA 0.959 55.062 54.000 0.172 0.000 0.837 76 D CB -0.281 40.409 40.800 -0.184 0.000 0.989 76 D HN 0.443 nan 8.370 nan 0.000 0.469 77 F N 1.903 122.069 119.950 0.360 0.000 2.449 77 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 77 F C 1.962 177.873 175.800 0.186 0.000 1.092 77 F CA 1.158 59.340 58.000 0.304 0.000 1.446 77 F CB 0.192 39.304 39.000 0.187 0.000 1.084 77 F HN -0.163 nan 8.300 nan 0.000 0.567 78 R N -2.110 118.599 120.500 0.349 0.000 2.195 78 R HA 0.095 4.435 4.340 0.000 0.000 0.197 78 R C 0.600 176.867 176.300 -0.056 0.000 0.990 78 R CA 0.816 56.998 56.100 0.137 0.000 1.048 78 R CB -0.051 30.318 30.300 0.114 0.000 0.997 78 R HN 0.346 nan 8.270 nan 0.000 0.502 79 H N -0.667 118.509 119.070 0.176 0.000 2.923 79 H HA 0.323 4.880 4.556 0.000 0.000 0.268 79 H C -0.521 174.762 175.328 -0.075 0.000 1.148 79 H CA -0.232 55.848 56.048 0.054 0.000 1.146 79 H CB 0.731 30.540 29.762 0.079 0.000 1.607 79 H HN -0.147 nan 8.280 nan 0.000 0.566 80 K N 1.523 121.999 120.400 0.127 0.000 2.316 80 K HA 0.357 4.677 4.320 0.000 0.000 0.251 80 K C -0.122 176.605 176.600 0.212 0.000 0.934 80 K CA -0.681 55.684 56.287 0.130 0.000 0.802 80 K CB 1.666 34.204 32.500 0.063 0.000 1.171 80 K HN 0.190 nan 8.250 nan 0.000 0.426 81 T N -0.156 114.498 114.554 0.167 0.000 2.816 81 T HA 0.285 4.635 4.350 0.000 0.000 0.282 81 T C 1.193 175.985 174.700 0.153 0.000 0.993 81 T CA -0.114 62.026 62.100 0.067 0.000 0.994 81 T CB 1.416 70.314 68.868 0.049 0.000 1.025 81 T HN 0.584 nan 8.240 nan 0.000 0.529 82 A N 0.226 122.933 122.820 -0.188 0.000 2.172 82 A HA 0.181 4.501 4.320 0.000 0.000 0.216 82 A C 1.820 179.498 177.584 0.158 0.000 1.154 82 A CA 0.571 52.470 52.037 -0.231 0.000 0.701 82 A CB -1.066 17.687 19.000 -0.413 0.000 0.789 82 A HN 0.872 nan 8.150 nan 0.000 0.465 83 F N -1.531 118.478 119.950 0.098 0.000 2.387 83 F HA 0.240 4.767 4.527 -0.000 0.000 0.294 83 F C 2.080 177.960 175.800 0.134 0.000 1.093 83 F CA 0.506 58.556 58.000 0.083 0.000 1.420 83 F CB 0.359 39.374 39.000 0.025 0.000 1.086 83 F HN 0.435 nan 8.300 nan 0.000 0.531 84 G N 0.284 109.302 108.800 0.364 0.000 2.318 84 G HA2 -0.170 3.790 3.960 0.000 0.000 0.172 84 G HA3 -0.170 3.790 3.960 0.000 0.000 0.172 84 G C -0.133 174.854 174.900 0.146 0.000 1.002 84 G CA -0.599 44.625 45.100 0.207 0.000 0.697 84 G HN 0.260 nan 8.290 nan 0.000 0.483 85 E N 0.460 120.783 120.200 0.205 0.000 2.408 85 E HA 0.385 4.735 4.350 0.000 0.000 0.259 85 E C -0.567 176.089 176.600 0.092 0.000 1.110 85 E CA -0.096 56.403 56.400 0.165 0.000 0.929 85 E CB 0.796 30.656 29.700 0.267 0.000 0.971 85 E HN 0.230 nan 8.360 nan 0.000 0.438 86 D N 0.758 121.184 120.400 0.043 0.000 2.441 86 D HA 0.227 4.867 4.640 0.000 0.000 0.221 86 D C 0.688 176.929 176.300 -0.099 0.000 1.156 86 D CA 0.118 54.105 54.000 -0.022 0.000 0.896 86 D CB 0.601 41.390 40.800 -0.019 0.000 1.028 86 D HN 0.506 nan 8.370 nan 0.000 0.509 87 A N 5.013 127.711 122.820 -0.204 0.000 1.887 87 A HA -0.377 3.943 4.320 0.000 0.000 0.225 87 A C 2.036 179.360 177.584 -0.432 0.000 1.464 87 A CA 2.234 54.025 52.037 -0.412 0.000 0.717 87 A CB -0.758 17.706 19.000 -0.894 0.000 0.848 87 A HN 0.685 nan 8.150 nan 0.000 0.477 88 K N -0.707 119.347 120.400 -0.576 0.000 2.127 88 K HA -0.187 4.133 4.320 0.000 0.000 0.208 88 K C 2.260 178.839 176.600 -0.036 0.000 1.047 88 K CA 1.846 58.070 56.287 -0.105 0.000 0.927 88 K CB -0.246 32.325 32.500 0.118 0.000 0.716 88 K HN 0.529 nan 8.250 nan 0.000 0.450 89 S N 0.360 116.024 115.700 -0.060 0.000 2.354 89 S HA -0.159 4.311 4.470 0.000 0.000 0.219 89 S C 2.006 176.576 174.600 -0.051 0.000 1.035 89 S CA 1.622 59.803 58.200 -0.032 0.000 1.037 89 S CB -0.441 62.749 63.200 -0.016 0.000 0.956 89 S HN 0.165 nan 8.310 nan 0.000 0.428 90 V N 2.338 122.207 119.914 -0.075 0.000 2.252 90 V HA -0.190 3.930 4.120 0.000 0.000 0.249 90 V C 2.313 178.302 176.094 -0.175 0.000 1.056 90 V CA 1.861 64.076 62.300 -0.141 0.000 1.022 90 V CB -0.906 30.743 31.823 -0.290 0.000 0.641 90 V HN 0.346 nan 8.190 nan 0.000 0.445 91 L N 0.906 122.056 121.223 -0.121 0.000 1.978 91 L HA -0.260 4.080 4.340 0.000 0.000 0.218 91 L C 2.123 178.902 176.870 -0.153 0.000 1.075 91 L CA 2.474 57.243 54.840 -0.118 0.000 0.767 91 L CB -1.091 41.008 42.059 0.067 0.000 0.890 91 L HN 0.353 nan 8.230 nan 0.000 0.434 92 D N -0.505 119.850 120.400 -0.074 0.000 2.178 92 D HA -0.102 4.538 4.640 0.000 0.000 0.201 92 D C 2.091 178.337 176.300 -0.091 0.000 0.980 92 D CA 1.276 55.236 54.000 -0.067 0.000 0.842 92 D CB -0.564 40.222 40.800 -0.023 0.000 0.948 92 D HN 0.574 nan 8.370 nan 0.000 0.472 93 G N 0.208 108.949 108.800 -0.097 0.000 2.404 93 G HA2 -0.218 3.742 3.960 0.000 0.000 0.214 93 G HA3 -0.218 3.742 3.960 0.000 0.000 0.214 93 G C 1.700 176.526 174.900 -0.124 0.000 1.189 93 G CA 1.361 46.410 45.100 -0.086 0.000 0.789 93 G HN 0.211 nan 8.290 nan 0.000 0.533 94 T N 1.295 115.726 114.554 -0.205 0.000 2.635 94 T HA -0.166 4.184 4.350 0.000 0.000 0.267 94 T C 2.529 177.072 174.700 -0.261 0.000 1.040 94 T CA 1.524 63.457 62.100 -0.278 0.000 1.156 94 T CB -0.510 68.004 68.868 -0.590 0.000 0.863 94 T HN 0.038 nan 8.240 nan 0.000 0.430 95 V N 1.902 121.646 119.914 -0.283 0.000 2.380 95 V HA -0.234 3.886 4.120 0.000 0.000 0.251 95 V C 2.892 178.907 176.094 -0.133 0.000 1.063 95 V CA 1.720 63.892 62.300 -0.215 0.000 1.055 95 V CB -1.374 30.340 31.823 -0.181 0.000 0.657 95 V HN 0.573 nan 8.190 nan 0.000 0.455 96 A N 0.047 122.802 122.820 -0.108 0.000 1.865 96 A HA -0.265 4.055 4.320 0.000 0.000 0.217 96 A C 2.302 179.851 177.584 -0.057 0.000 1.191 96 A CA 2.181 54.177 52.037 -0.069 0.000 0.623 96 A CB -0.485 18.483 19.000 -0.054 0.000 0.826 96 A HN 0.563 nan 8.150 nan 0.000 0.444 97 K N -1.485 118.879 120.400 -0.061 0.000 2.057 97 K HA -0.166 4.155 4.320 0.000 0.000 0.207 97 K C 2.060 178.638 176.600 -0.037 0.000 1.049 97 K CA 1.687 57.951 56.287 -0.038 0.000 0.931 97 K CB -0.288 32.194 32.500 -0.030 0.000 0.714 97 K HN 0.472 nan 8.250 nan 0.000 0.440 98 M N 1.819 121.379 119.600 -0.066 0.000 2.117 98 M HA -0.124 4.356 4.480 0.000 0.000 0.262 98 M C 1.224 177.499 176.300 -0.041 0.000 1.065 98 M CA 1.679 56.945 55.300 -0.057 0.000 1.114 98 M CB -0.210 32.327 32.600 -0.106 0.000 1.361 98 M HN 0.034 nan 8.290 nan 0.000 0.408 99 N N 0.054 118.725 118.700 -0.049 0.000 2.459 99 N HA 0.018 4.758 4.740 0.000 0.000 0.181 99 N C 1.227 176.724 175.510 -0.021 0.000 1.046 99 N CA 1.227 54.255 53.050 -0.035 0.000 0.904 99 N CB -0.191 38.271 38.487 -0.041 0.000 0.964 99 N HN 0.525 nan 8.380 nan 0.000 0.444 100 A N 0.291 123.100 122.820 -0.018 0.000 2.220 100 A HA 0.436 4.756 4.320 0.000 0.000 0.211 100 A C 1.041 178.627 177.584 0.003 0.000 1.176 100 A CA -0.123 51.910 52.037 -0.007 0.000 0.834 100 A CB -0.015 18.981 19.000 -0.008 0.000 0.868 100 A HN 0.191 nan 8.150 nan 0.000 0.488 101 A N 0.662 123.485 122.820 0.005 0.000 2.567 101 A HA 0.265 4.585 4.320 0.000 0.000 0.240 101 A C 1.119 178.718 177.584 0.025 0.000 1.053 101 A CA 0.071 52.120 52.037 0.020 0.000 0.755 101 A CB 0.301 19.314 19.000 0.022 0.000 0.978 101 A HN 0.247 nan 8.150 nan 0.000 0.507 102 K N 0.929 121.353 120.400 0.040 0.000 2.228 102 K HA 0.007 4.327 4.320 0.000 0.000 0.202 102 K C -0.042 176.591 176.600 0.055 0.000 1.051 102 K CA 1.417 57.730 56.287 0.044 0.000 0.960 102 K CB -0.122 32.409 32.500 0.051 0.000 0.743 102 K HN 0.995 nan 8.250 nan 0.000 0.458 103 D N -1.841 118.600 120.400 0.068 0.000 2.665 103 D HA 0.027 4.667 4.640 0.000 0.000 0.287 103 D C 0.458 176.764 176.300 0.009 0.000 1.266 103 D CA -0.696 53.341 54.000 0.062 0.000 0.830 103 D CB 0.525 41.420 40.800 0.157 0.000 1.356 103 D HN -0.131 nan 8.370 nan 0.000 0.437 104 K N -0.376 119.951 120.400 -0.121 0.000 2.152 104 K HA -0.127 4.194 4.320 0.000 0.000 0.206 104 K C 1.113 177.565 176.600 -0.245 0.000 1.048 104 K CA 1.000 57.137 56.287 -0.250 0.000 0.933 104 K CB -0.387 31.847 32.500 -0.444 0.000 0.721 104 K HN 0.505 nan 8.250 nan 0.000 0.447 105 W N 2.073 123.398 121.300 0.041 0.000 2.381 105 W HA -0.042 4.618 4.660 0.000 0.000 0.301 105 W C 2.419 178.973 176.519 0.057 0.000 1.205 105 W CA 1.001 58.377 57.345 0.051 0.000 1.285 105 W CB -0.073 29.407 29.460 0.032 0.000 1.133 105 W HN 0.269 nan 8.180 nan 0.000 0.521 106 E N 0.466 120.810 120.200 0.239 0.000 2.076 106 E HA -0.136 4.214 4.350 0.000 0.000 0.190 106 E C 2.343 179.015 176.600 0.121 0.000 0.979 106 E CA 1.115 57.609 56.400 0.156 0.000 0.807 106 E CB -0.260 29.509 29.700 0.114 0.000 0.761 106 E HN 0.122 nan 8.360 nan 0.000 0.454 107 A N 1.710 124.581 122.820 0.085 0.000 1.892 107 A HA -0.311 4.009 4.320 0.000 0.000 0.218 107 A C 2.077 179.732 177.584 0.118 0.000 1.188 107 A CA 2.044 54.124 52.037 0.070 0.000 0.631 107 A CB -0.825 18.192 19.000 0.029 0.000 0.822 107 A HN 0.539 nan 8.150 nan 0.000 0.447 108 E N 0.023 120.292 120.200 0.115 0.000 2.070 108 E HA -0.276 4.074 4.350 0.000 0.000 0.197 108 E C 2.186 178.941 176.600 0.259 0.000 1.004 108 E CA 2.364 58.860 56.400 0.159 0.000 0.805 108 E CB -0.370 29.417 29.700 0.146 0.000 0.744 108 E HN 0.512 nan 8.360 nan 0.000 0.451 109 K N 1.174 121.731 120.400 0.261 0.000 2.057 109 K HA -0.104 4.216 4.320 0.000 0.000 0.207 109 K C 2.061 178.805 176.600 0.240 0.000 1.049 109 K CA 1.684 58.128 56.287 0.262 0.000 0.931 109 K CB -1.074 31.510 32.500 0.140 0.000 0.714 109 K HN 0.329 nan 8.250 nan 0.000 0.440 110 I N -0.077 120.607 120.570 0.191 0.000 2.127 110 I HA -0.310 3.860 4.170 0.000 0.000 0.241 110 I C 2.824 179.087 176.117 0.244 0.000 1.075 110 I CA 1.675 63.076 61.300 0.168 0.000 1.334 110 I CB -0.382 37.667 38.000 0.082 0.000 1.040 110 I HN 0.518 nan 8.210 nan 0.000 0.405 111 H N 1.524 120.682 119.070 0.148 0.000 2.290 111 H HA -0.167 4.389 4.556 0.000 0.000 0.298 111 H C 2.316 177.797 175.328 0.255 0.000 1.087 111 H CA 1.885 58.041 56.048 0.179 0.000 1.291 111 H CB -0.096 29.730 29.762 0.106 0.000 1.369 111 H HN 0.117 nan 8.280 nan 0.000 0.492 112 I N 0.265 121.083 120.570 0.413 0.000 2.091 112 I HA -0.216 3.954 4.170 0.000 0.000 0.239 112 I C 2.905 179.224 176.117 0.337 0.000 1.061 112 I CA 1.477 62.970 61.300 0.321 0.000 1.317 112 I CB -1.788 36.407 38.000 0.323 0.000 1.031 112 I HN 0.335 nan 8.210 nan 0.000 0.401 113 G N 0.422 109.424 108.800 0.337 0.000 2.469 113 G HA2 -0.337 3.624 3.960 0.000 0.000 0.219 113 G HA3 -0.337 3.624 3.960 0.000 0.000 0.219 113 G C 1.694 176.813 174.900 0.365 0.000 1.150 113 G CA 0.779 46.057 45.100 0.297 0.000 0.763 113 G HN 0.316 nan 8.290 nan 0.000 0.561 114 F N 1.762 121.874 119.950 0.269 0.000 2.095 114 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 114 F C 2.827 178.888 175.800 0.435 0.000 1.104 114 F CA 1.668 59.867 58.000 0.332 0.000 1.232 114 F CB -0.325 38.767 39.000 0.155 0.000 0.987 114 F HN 0.034 nan 8.300 nan 0.000 0.475 115 R N -0.139 120.538 120.500 0.296 0.000 2.073 115 R HA -0.177 4.163 4.340 0.000 0.000 0.234 115 R C 2.260 178.630 176.300 0.117 0.000 1.134 115 R CA 1.836 58.093 56.100 0.261 0.000 0.952 115 R CB -0.633 29.871 30.300 0.340 0.000 0.850 115 R HN 0.452 nan 8.270 nan 0.000 0.433 116 Q N -0.326 119.552 119.800 0.130 0.000 2.170 116 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 116 Q C 1.962 177.964 176.000 0.004 0.000 0.976 116 Q CA 1.523 57.366 55.803 0.067 0.000 0.858 116 Q CB 0.046 28.840 28.738 0.094 0.000 0.907 116 Q HN 0.370 nan 8.270 nan 0.000 0.433 117 A N -0.351 122.470 122.820 0.001 0.000 1.901 117 A HA -0.024 4.296 4.320 0.000 0.000 0.210 117 A C 0.760 178.065 177.584 -0.465 0.000 1.208 117 A CA 0.549 52.479 52.037 -0.179 0.000 0.644 117 A CB -0.097 18.812 19.000 -0.151 0.000 0.863 117 A HN 0.346 nan 8.150 nan 0.000 0.454 118 Y N 0.340 120.497 120.300 -0.239 0.000 2.708 118 Y HA 0.321 4.871 4.550 -0.000 0.000 0.287 118 Y C 0.532 176.052 175.900 -0.632 0.000 1.145 118 Y CA -0.516 57.362 58.100 -0.371 0.000 1.249 118 Y CB 0.025 38.289 38.460 -0.326 0.000 1.152 118 Y HN 0.115 nan 8.280 nan 0.000 0.532 119 K N 2.394 122.438 120.400 -0.593 0.000 2.322 119 K HA 0.214 4.534 4.320 0.000 0.000 0.283 119 K C -2.684 173.479 176.600 -0.728 0.000 1.042 119 K CA -1.824 53.842 56.287 -1.036 0.000 0.958 119 K CB 0.656 32.823 32.500 -0.554 0.000 0.984 119 K HN -0.020 nan 8.250 nan 0.000 0.473 120 P HA -0.067 nan 4.420 nan 0.000 0.267 120 P C -2.299 174.790 177.300 -0.350 0.000 1.195 120 P CA -0.734 62.098 63.100 -0.447 0.000 0.773 120 P CB 0.144 31.640 31.700 -0.340 0.000 0.837 121 P HA -0.087 nan 4.420 nan 0.000 0.236 121 P C 1.151 178.220 177.300 -0.385 0.000 1.172 121 P CA 0.777 63.689 63.100 -0.314 0.000 0.759 121 P CB -0.198 31.346 31.700 -0.260 0.000 0.843 122 I N -0.963 119.354 120.570 -0.422 0.000 2.034 122 I HA -0.151 4.019 4.170 0.000 0.000 0.228 122 I C 1.532 177.431 176.117 -0.363 0.000 1.041 122 I CA 1.326 62.326 61.300 -0.499 0.000 1.321 122 I CB -1.301 36.344 38.000 -0.592 0.000 1.062 122 I HN 0.118 nan 8.210 nan 0.000 0.389 123 M N 1.387 120.832 119.600 -0.258 0.000 2.255 123 M HA 0.246 4.726 4.480 0.000 0.000 0.336 123 M C -2.331 173.904 176.300 -0.108 0.000 1.135 123 M CA -1.342 53.906 55.300 -0.087 0.000 1.145 123 M CB 1.419 34.080 32.600 0.101 0.000 1.473 123 M HN -0.179 nan 8.290 nan 0.000 0.462 124 P HA -0.032 nan 4.420 nan 0.000 0.268 124 P C 0.753 178.119 177.300 0.111 0.000 1.205 124 P CA -0.329 62.767 63.100 -0.006 0.000 0.771 124 P CB 0.512 32.276 31.700 0.107 0.000 0.858 125 V N 1.208 121.154 119.914 0.053 0.000 2.282 125 V HA -0.321 3.799 4.120 0.000 0.000 0.249 125 V C 1.699 177.885 176.094 0.154 0.000 1.057 125 V CA 2.014 64.387 62.300 0.122 0.000 1.032 125 V CB -1.372 30.492 31.823 0.069 0.000 0.645 125 V HN 0.405 nan 8.190 nan 0.000 0.447 126 N N 0.145 118.886 118.700 0.068 0.000 2.061 126 N HA -0.207 4.533 4.740 0.000 0.000 0.193 126 N C 1.798 177.272 175.510 -0.061 0.000 1.030 126 N CA 2.588 55.611 53.050 -0.046 0.000 0.856 126 N CB -0.572 37.805 38.487 -0.184 0.000 1.023 126 N HN 0.737 nan 8.380 nan 0.000 0.424 127 Y N -0.236 120.104 120.300 0.067 0.000 2.220 127 Y HA -0.068 4.482 4.550 0.000 0.000 0.291 127 Y C 2.223 178.222 175.900 0.164 0.000 1.129 127 Y CA 0.510 58.663 58.100 0.089 0.000 1.161 127 Y CB -0.637 37.876 38.460 0.089 0.000 0.997 127 Y HN -0.052 nan 8.280 nan 0.000 0.522 128 F N 0.677 120.761 119.950 0.223 0.000 2.025 128 F HA -0.276 4.251 4.527 0.000 0.000 0.297 128 F C 1.973 177.879 175.800 0.177 0.000 1.132 128 F CA 1.684 59.798 58.000 0.190 0.000 1.191 128 F CB -0.796 38.239 39.000 0.059 0.000 0.963 128 F HN -0.083 nan 8.300 nan 0.000 0.481 129 L N -0.124 121.155 121.223 0.093 0.000 2.265 129 L HA -0.210 4.130 4.340 0.000 0.000 0.215 129 L C 2.169 179.005 176.870 -0.056 0.000 1.117 129 L CA 1.419 56.240 54.840 -0.031 0.000 0.782 129 L CB -0.817 41.277 42.059 0.057 0.000 0.914 129 L HN 0.240 nan 8.230 nan 0.000 0.441 130 D N 0.244 120.632 120.400 -0.020 0.000 2.117 130 D HA -0.128 4.512 4.640 0.000 0.000 0.198 130 D C 2.069 178.326 176.300 -0.072 0.000 0.982 130 D CA 1.472 55.447 54.000 -0.042 0.000 0.828 130 D CB 0.070 40.848 40.800 -0.037 0.000 0.967 130 D HN 0.232 nan 8.370 nan 0.000 0.464 131 G N 0.093 108.850 108.800 -0.072 0.000 2.394 131 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 131 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 131 G C 1.631 176.393 174.900 -0.230 0.000 1.165 131 G CA 0.792 45.781 45.100 -0.185 0.000 0.784 131 G HN 0.269 nan 8.290 nan 0.000 0.535 132 E N 0.800 120.869 120.200 -0.218 0.000 2.171 132 E HA -0.184 4.166 4.350 0.000 0.000 0.197 132 E C 2.370 178.921 176.600 -0.082 0.000 0.997 132 E CA 1.345 57.636 56.400 -0.182 0.000 0.810 132 E CB -0.269 29.298 29.700 -0.222 0.000 0.738 132 E HN 0.544 nan 8.360 nan 0.000 0.467 133 R N -0.228 120.220 120.500 -0.087 0.000 2.073 133 R HA -0.109 4.231 4.340 0.000 0.000 0.229 133 R C 2.205 178.467 176.300 -0.064 0.000 1.120 133 R CA 1.640 57.707 56.100 -0.055 0.000 0.967 133 R CB -0.144 30.126 30.300 -0.051 0.000 0.862 133 R HN 0.254 nan 8.270 nan 0.000 0.436 134 Q N 0.245 119.984 119.800 -0.102 0.000 2.123 134 Q HA 0.016 4.356 4.340 0.000 0.000 0.196 134 Q C 2.324 178.250 176.000 -0.123 0.000 0.958 134 Q CA 1.061 56.800 55.803 -0.106 0.000 0.841 134 Q CB 0.110 28.774 28.738 -0.123 0.000 0.915 134 Q HN 0.329 nan 8.270 nan 0.000 0.455 135 L N -0.068 121.029 121.223 -0.209 0.000 1.976 135 L HA -0.132 4.208 4.340 0.000 0.000 0.209 135 L C 2.465 179.313 176.870 -0.035 0.000 1.071 135 L CA 1.375 56.065 54.840 -0.250 0.000 0.746 135 L CB -1.112 40.569 42.059 -0.630 0.000 0.890 135 L HN 0.353 nan 8.230 nan 0.000 0.432 136 G N -0.674 108.174 108.800 0.081 0.000 2.503 136 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 136 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 136 G C 1.553 176.497 174.900 0.075 0.000 1.131 136 G CA 1.551 46.786 45.100 0.225 0.000 0.756 136 G HN 0.334 nan 8.290 nan 0.000 0.572 137 T N 0.222 114.788 114.554 0.019 0.000 2.746 137 T HA -0.097 4.253 4.350 0.000 0.000 0.267 137 T C 2.448 177.144 174.700 -0.008 0.000 1.039 137 T CA 1.461 63.558 62.100 -0.005 0.000 1.142 137 T CB -0.093 68.761 68.868 -0.023 0.000 0.866 137 T HN 0.250 nan 8.240 nan 0.000 0.444 138 R N 0.922 121.417 120.500 -0.009 0.000 2.073 138 R HA 0.115 4.456 4.340 0.000 0.000 0.229 138 R C 2.154 178.454 176.300 0.000 0.000 1.120 138 R CA 0.897 56.990 56.100 -0.013 0.000 0.967 138 R CB -1.141 29.143 30.300 -0.026 0.000 0.862 138 R HN 0.324 nan 8.270 nan 0.000 0.436 139 L N 0.202 121.445 121.223 0.032 0.000 1.989 139 L HA -0.110 4.230 4.340 0.000 0.000 0.211 139 L C 2.075 178.936 176.870 -0.015 0.000 1.071 139 L CA 2.014 56.869 54.840 0.026 0.000 0.749 139 L CB -0.457 41.652 42.059 0.083 0.000 0.890 139 L HN 0.267 nan 8.230 nan 0.000 0.431 140 M N -1.075 118.517 119.600 -0.012 0.000 2.117 140 M HA -0.240 4.240 4.480 0.000 0.000 0.262 140 M C 2.145 178.423 176.300 -0.035 0.000 1.065 140 M CA 1.887 57.168 55.300 -0.032 0.000 1.114 140 M CB -0.559 32.020 32.600 -0.034 0.000 1.361 140 M HN 0.310 nan 8.290 nan 0.000 0.408 141 E N 0.518 120.702 120.200 -0.028 0.000 2.097 141 E HA -0.200 4.150 4.350 0.000 0.000 0.196 141 E C 1.981 178.564 176.600 -0.028 0.000 1.000 141 E CA 1.227 57.612 56.400 -0.026 0.000 0.804 141 E CB -0.198 29.489 29.700 -0.021 0.000 0.740 141 E HN 0.510 nan 8.360 nan 0.000 0.454 142 L N -0.084 121.117 121.223 -0.036 0.000 2.131 142 L HA -0.073 4.267 4.340 0.000 0.000 0.206 142 L C 2.543 179.368 176.870 -0.075 0.000 1.087 142 L CA 0.753 55.563 54.840 -0.051 0.000 0.767 142 L CB -0.190 41.834 42.059 -0.060 0.000 0.917 142 L HN 0.005 nan 8.230 nan 0.000 0.441 143 R N 0.105 120.559 120.500 -0.077 0.000 2.062 143 R HA -0.043 4.297 4.340 0.000 0.000 0.229 143 R C 1.651 177.986 176.300 0.059 0.000 1.128 143 R CA 1.119 57.177 56.100 -0.071 0.000 0.960 143 R CB -0.182 30.083 30.300 -0.059 0.000 0.855 143 R HN 0.359 nan 8.270 nan 0.000 0.432 144 N N 0.943 119.665 118.700 0.036 0.000 2.521 144 N HA -0.059 4.681 4.740 0.000 0.000 0.188 144 N C -0.037 175.492 175.510 0.030 0.000 1.146 144 N CA 0.226 53.289 53.050 0.023 0.000 0.893 144 N CB 0.027 38.443 38.487 -0.118 0.000 0.975 144 N HN 0.055 nan 8.380 nan 0.000 0.451 145 L N 2.187 123.424 121.223 0.023 0.000 2.313 145 L HA 0.165 4.505 4.340 0.000 0.000 0.282 145 L C 0.124 177.016 176.870 0.036 0.000 1.092 145 L CA 0.091 54.943 54.840 0.019 0.000 0.831 145 L CB -0.063 41.998 42.059 0.003 0.000 1.159 145 L HN 0.109 nan 8.230 nan 0.000 0.442 146 N N 3.867 122.600 118.700 0.056 0.000 2.714 146 N HA -0.343 4.397 4.740 0.000 0.000 0.252 146 N C 0.768 176.313 175.510 0.059 0.000 1.014 146 N CA 1.211 54.304 53.050 0.071 0.000 0.735 146 N CB -1.316 37.201 38.487 0.050 0.000 0.924 146 N HN 0.811 nan 8.380 nan 0.000 0.540 147 Y N 0.026 120.244 120.300 -0.136 0.000 2.181 147 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 147 Y C 1.410 177.092 175.900 -0.363 0.000 1.179 147 Y CA 2.039 59.941 58.100 -0.330 0.000 1.179 147 Y CB -0.162 37.951 38.460 -0.579 0.000 0.973 147 Y HN 0.403 nan 8.280 nan 0.000 0.519 148 Y N -0.852 119.507 120.300 0.099 0.000 2.524 148 Y HA 0.103 4.653 4.550 0.000 0.000 0.266 148 Y C 1.571 177.474 175.900 0.005 0.000 1.180 148 Y CA -0.351 57.764 58.100 0.025 0.000 1.244 148 Y CB -0.043 38.467 38.460 0.085 0.000 1.125 148 Y HN 0.076 nan 8.280 nan 0.000 0.524 149 D N 0.060 120.525 120.400 0.107 0.000 2.123 149 D HA -0.070 4.570 4.640 0.000 0.000 0.200 149 D C 0.541 176.873 176.300 0.052 0.000 0.976 149 D CA 1.105 55.152 54.000 0.079 0.000 0.831 149 D CB -0.239 40.597 40.800 0.059 0.000 0.974 149 D HN 0.099 nan 8.370 nan 0.000 0.469 150 T N 4.679 119.249 114.554 0.026 0.000 2.750 150 T HA 0.154 4.504 4.350 0.000 0.000 0.286 150 T C -2.152 172.564 174.700 0.027 0.000 0.911 150 T CA -1.112 61.005 62.100 0.028 0.000 1.130 150 T CB 1.038 69.925 68.868 0.031 0.000 0.873 150 T HN 0.084 nan 8.240 nan 0.000 0.536 151 P HA 0.069 nan 4.420 nan 0.000 0.266 151 P C 1.130 178.444 177.300 0.024 0.000 1.193 151 P CA -0.241 62.877 63.100 0.031 0.000 0.770 151 P CB 0.890 32.604 31.700 0.025 0.000 0.836 152 L N 1.353 122.591 121.223 0.024 0.000 2.051 152 L HA -0.284 4.056 4.340 0.000 0.000 0.214 152 L C 2.355 179.234 176.870 0.016 0.000 1.076 152 L CA 1.901 56.753 54.840 0.020 0.000 0.758 152 L CB -0.960 41.111 42.059 0.020 0.000 0.890 152 L HN 0.347 nan 8.230 nan 0.000 0.433 153 E N 0.010 120.217 120.200 0.011 0.000 2.058 153 E HA -0.264 4.086 4.350 0.000 0.000 0.194 153 E C 2.020 178.623 176.600 0.006 0.000 0.997 153 E CA 1.426 57.828 56.400 0.005 0.000 0.801 153 E CB -0.222 29.479 29.700 0.002 0.000 0.746 153 E HN 0.388 nan 8.360 nan 0.000 0.450 154 E N 0.335 120.542 120.200 0.011 0.000 2.046 154 E HA -0.105 4.245 4.350 0.000 0.000 0.190 154 E C 1.836 178.449 176.600 0.021 0.000 0.982 154 E CA 0.447 56.854 56.400 0.011 0.000 0.800 154 E CB -0.306 29.405 29.700 0.017 0.000 0.756 154 E HN 0.205 nan 8.360 nan 0.000 0.449 155 L N 0.954 122.201 121.223 0.040 0.000 2.079 155 L HA -0.137 4.203 4.340 0.000 0.000 0.210 155 L C 2.096 179.006 176.870 0.067 0.000 1.081 155 L CA 1.828 56.713 54.840 0.075 0.000 0.752 155 L CB -0.373 41.717 42.059 0.052 0.000 0.896 155 L HN 0.049 nan 8.230 nan 0.000 0.433 156 R N -0.611 119.910 120.500 0.036 0.000 2.120 156 R HA -0.160 4.180 4.340 0.000 0.000 0.234 156 R C 2.180 178.484 176.300 0.007 0.000 1.123 156 R CA 1.662 57.778 56.100 0.027 0.000 0.975 156 R CB -0.262 30.046 30.300 0.014 0.000 0.866 156 R HN 0.423 nan 8.270 nan 0.000 0.446 157 K N 0.466 120.859 120.400 -0.012 0.000 2.062 157 K HA -0.115 4.205 4.320 0.000 0.000 0.205 157 K C 2.185 178.726 176.600 -0.099 0.000 1.051 157 K CA 1.198 57.458 56.287 -0.044 0.000 0.941 157 K CB -0.005 32.469 32.500 -0.044 0.000 0.719 157 K HN 0.230 nan 8.250 nan 0.000 0.440 158 Q N 0.573 120.300 119.800 -0.121 0.000 2.084 158 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 158 Q C 2.178 177.945 176.000 -0.388 0.000 0.978 158 Q CA 1.300 56.903 55.803 -0.334 0.000 0.844 158 Q CB -0.187 28.391 28.738 -0.268 0.000 0.898 158 Q HN 0.077 nan 8.270 nan 0.000 0.426 159 R N 0.691 121.151 120.500 -0.066 0.000 2.152 159 R HA -0.068 4.272 4.340 0.000 0.000 0.232 159 R C 0.830 177.138 176.300 0.014 0.000 1.117 159 R CA 1.424 57.573 56.100 0.081 0.000 0.981 159 R CB -0.666 29.735 30.300 0.169 0.000 0.870 159 R HN 0.376 nan 8.270 nan 0.000 0.451 160 G N -0.414 108.365 108.800 -0.036 0.000 2.212 160 G HA2 -0.223 3.737 3.960 0.000 0.000 0.255 160 G HA3 -0.223 3.737 3.960 0.000 0.000 0.255 160 G C -0.136 174.770 174.900 0.010 0.000 1.062 160 G CA 0.307 45.389 45.100 -0.030 0.000 0.815 160 G HN 0.376 nan 8.290 nan 0.000 0.497 161 V N -0.089 119.837 119.914 0.020 0.000 2.904 161 V HA 0.684 4.805 4.120 0.000 0.000 0.305 161 V C 1.098 177.200 176.094 0.013 0.000 1.067 161 V CA -0.771 61.545 62.300 0.028 0.000 1.044 161 V CB 1.470 33.314 31.823 0.035 0.000 1.050 161 V HN 0.458 nan 8.190 nan 0.000 0.475 162 R N 4.533 125.041 120.500 0.013 0.000 2.230 162 R HA 0.389 4.729 4.340 0.000 0.000 0.337 162 R C -1.237 175.070 176.300 0.011 0.000 1.063 162 R CA -0.523 55.583 56.100 0.008 0.000 0.935 162 R CB 0.834 31.139 30.300 0.007 0.000 1.121 162 R HN 0.613 nan 8.270 nan 0.000 0.486 163 V N 6.551 126.470 119.914 0.009 0.000 2.425 163 V HA -0.061 4.059 4.120 0.000 0.000 0.276 163 V C 1.524 177.631 176.094 0.022 0.000 1.017 163 V CA 0.204 62.511 62.300 0.011 0.000 1.062 163 V CB 0.847 32.671 31.823 0.001 0.000 0.997 163 V HN 0.751 nan 8.190 nan 0.000 0.476 164 V N 2.131 122.069 119.914 0.040 0.000 3.125 164 V HA 0.315 4.435 4.120 0.000 0.000 0.249 164 V C 0.528 176.701 176.094 0.131 0.000 1.113 164 V CA 0.997 63.334 62.300 0.062 0.000 1.106 164 V CB -0.245 31.608 31.823 0.050 0.000 0.768 164 V HN 0.917 nan 8.190 nan 0.000 0.468 165 H N -0.910 118.159 119.070 -0.002 0.000 3.123 165 H HA 0.732 5.288 4.556 0.000 0.000 0.346 165 H C -1.675 173.654 175.328 0.002 0.000 1.138 165 H CA -0.667 55.380 56.048 -0.001 0.000 1.273 165 H CB 1.455 31.216 29.762 -0.001 0.000 1.926 165 H HN 0.281 nan 8.280 nan 0.000 0.524 166 L N 4.166 124.952 121.223 -0.728 0.000 2.422 166 L HA 0.522 4.862 4.340 0.000 0.000 0.264 166 L C -1.162 175.335 176.870 -0.623 0.000 0.984 166 L CA -0.663 53.881 54.840 -0.493 0.000 0.819 166 L CB 2.365 44.292 42.059 -0.219 0.000 1.330 166 L HN 0.710 nan 8.230 nan 0.000 0.410 167 Q N 2.305 121.910 119.800 -0.326 0.000 2.313 167 Q HA 0.516 4.857 4.340 0.000 0.000 0.255 167 Q C -1.941 174.024 176.000 -0.059 0.000 0.944 167 Q CA -0.332 55.379 55.803 -0.153 0.000 0.881 167 Q CB 2.364 31.090 28.738 -0.020 0.000 1.375 167 Q HN 0.540 nan 8.270 nan 0.000 0.422 168 S N 4.381 120.059 115.700 -0.038 0.000 2.750 168 S HA 0.565 5.035 4.470 0.000 0.000 0.276 168 S C -2.034 172.562 174.600 -0.008 0.000 1.165 168 S CA -0.745 57.444 58.200 -0.018 0.000 1.047 168 S CB 0.887 64.073 63.200 -0.023 0.000 1.056 168 S HN 0.771 nan 8.310 nan 0.000 0.481 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.102 63.100 0.003 0.000 0.800 169 P CB 0.000 31.704 31.700 0.007 0.000 0.726