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 1xvg_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 0.000 176.845 176.870 -0.042 0.000 1.165 4 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 4 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 5 G N 0.208 108.969 108.800 -0.065 0.000 3.064 5 G HA2 0.206 4.166 3.960 0.000 0.000 0.151 5 G HA3 0.206 4.166 3.960 0.000 0.000 0.151 5 G C 0.731 175.552 174.900 -0.133 0.000 1.489 5 G CA 0.420 45.472 45.100 -0.081 0.000 1.066 5 G HN 0.122 nan 8.290 nan 0.000 0.740 6 I N 0.605 121.064 120.570 -0.186 0.000 2.060 6 I HA -0.077 4.093 4.170 0.000 0.000 0.233 6 I C 2.475 178.345 176.117 -0.411 0.000 1.054 6 I CA 1.664 62.766 61.300 -0.330 0.000 1.318 6 I CB -0.458 37.256 38.000 -0.477 0.000 1.054 6 I HN 0.292 nan 8.210 nan 0.000 0.395 7 H N -1.407 117.560 119.070 -0.171 0.000 2.497 7 H HA 0.178 4.734 4.556 0.000 0.000 0.282 7 H C 0.585 175.702 175.328 -0.352 0.000 1.003 7 H CA 0.285 56.175 56.048 -0.263 0.000 1.307 7 H CB 0.461 30.118 29.762 -0.175 0.000 1.437 7 H HN 0.105 nan 8.280 nan 0.000 0.544 8 S N 1.016 116.629 115.700 -0.145 0.000 2.733 8 S HA 0.376 4.846 4.470 0.000 0.000 0.294 8 S C -1.383 173.142 174.600 -0.125 0.000 1.149 8 S CA -0.917 57.184 58.200 -0.164 0.000 1.034 8 S CB 0.169 63.318 63.200 -0.085 0.000 1.015 8 S HN 0.585 nan 8.310 nan 0.000 0.486 9 N N 2.533 121.154 118.700 -0.132 0.000 2.610 9 N HA 0.428 5.168 4.740 0.000 0.000 0.264 9 N C -0.115 175.379 175.510 -0.027 0.000 1.348 9 N CA -0.802 52.207 53.050 -0.069 0.000 0.819 9 N CB 0.331 38.778 38.487 -0.068 0.000 1.521 9 N HN 0.186 nan 8.380 nan 0.000 0.497 10 D N -0.502 119.899 120.400 0.003 0.000 2.116 10 D HA -0.220 4.420 4.640 0.000 0.000 0.193 10 D C 1.495 177.837 176.300 0.070 0.000 0.998 10 D CA 2.263 56.281 54.000 0.030 0.000 0.836 10 D CB -0.454 40.362 40.800 0.027 0.000 0.951 10 D HN 0.770 nan 8.370 nan 0.000 0.449 11 T N 0.302 114.909 114.554 0.089 0.000 2.803 11 T HA -0.172 4.178 4.350 0.000 0.000 0.269 11 T C 1.941 176.809 174.700 0.279 0.000 1.052 11 T CA 1.150 63.357 62.100 0.179 0.000 1.136 11 T CB 0.115 69.087 68.868 0.174 0.000 0.864 11 T HN 0.082 nan 8.240 nan 0.000 0.467 12 R N 0.283 120.877 120.500 0.158 0.000 2.062 12 R HA 0.001 4.341 4.340 0.000 0.000 0.226 12 R C 2.375 178.837 176.300 0.270 0.000 1.125 12 R CA 1.531 57.748 56.100 0.196 0.000 0.966 12 R CB -0.250 29.950 30.300 -0.167 0.000 0.861 12 R HN 0.456 nan 8.270 nan 0.000 0.433 13 D N 0.857 121.342 120.400 0.143 0.000 2.149 13 D HA -0.150 4.490 4.640 0.000 0.000 0.198 13 D C 1.759 178.145 176.300 0.143 0.000 0.990 13 D CA 1.381 55.462 54.000 0.135 0.000 0.839 13 D CB -0.156 40.684 40.800 0.068 0.000 0.948 13 D HN 0.231 nan 8.370 nan 0.000 0.460 14 A N 0.376 123.278 122.820 0.136 0.000 1.883 14 A HA -0.182 4.139 4.320 0.000 0.000 0.217 14 A C 2.085 179.681 177.584 0.019 0.000 1.186 14 A CA 1.277 53.341 52.037 0.045 0.000 0.624 14 A CB -1.191 17.811 19.000 0.003 0.000 0.822 14 A HN 0.279 nan 8.150 nan 0.000 0.444 15 W N -0.021 121.327 121.300 0.080 0.000 2.467 15 W HA -0.052 4.608 4.660 0.000 0.000 0.275 15 W C 2.361 178.900 176.519 0.034 0.000 1.239 15 W CA 1.645 59.023 57.345 0.055 0.000 1.266 15 W CB -0.449 29.045 29.460 0.056 0.000 1.112 15 W HN 0.283 nan 8.180 nan 0.000 0.576 16 V N -1.238 118.848 119.914 0.287 0.000 2.626 16 V HA -0.215 3.905 4.120 0.000 0.000 0.252 16 V C 1.740 177.890 176.094 0.094 0.000 1.067 16 V CA 2.142 64.548 62.300 0.177 0.000 1.081 16 V CB -0.733 31.214 31.823 0.207 0.000 0.686 16 V HN 0.185 nan 8.190 nan 0.000 0.468 17 N N 0.902 119.645 118.700 0.071 0.000 2.333 17 N HA -0.063 4.677 4.740 0.000 0.000 0.178 17 N C 1.840 177.344 175.510 -0.011 0.000 1.018 17 N CA 1.547 54.609 53.050 0.020 0.000 0.882 17 N CB -0.102 38.387 38.487 0.003 0.000 0.984 17 N HN 0.637 nan 8.380 nan 0.000 0.434 18 K N 1.289 121.668 120.400 -0.036 0.000 2.103 18 K HA -0.062 4.258 4.320 0.000 0.000 0.204 18 K C 1.954 178.546 176.600 -0.014 0.000 1.052 18 K CA 0.776 57.012 56.287 -0.085 0.000 0.945 18 K CB 0.063 32.406 32.500 -0.261 0.000 0.722 18 K HN 0.105 nan 8.250 nan 0.000 0.443 19 I N -1.319 119.275 120.570 0.040 0.000 2.500 19 I HA 0.056 4.226 4.170 0.000 0.000 0.252 19 I C 2.026 178.145 176.117 0.003 0.000 1.142 19 I CA 1.201 62.520 61.300 0.032 0.000 1.451 19 I CB -0.594 37.419 38.000 0.022 0.000 1.093 19 I HN -0.044 nan 8.210 nan 0.000 0.430 20 A N 0.378 123.200 122.820 0.004 0.000 2.172 20 A HA -0.072 4.248 4.320 0.000 0.000 0.216 20 A C 2.019 179.599 177.584 -0.006 0.000 1.154 20 A CA 1.044 53.080 52.037 -0.002 0.000 0.701 20 A CB -0.552 18.450 19.000 0.004 0.000 0.789 20 A HN 0.556 nan 8.150 nan 0.000 0.465 21 Q N -0.484 119.311 119.800 -0.008 0.000 2.403 21 Q HA 0.224 4.564 4.340 0.000 0.000 0.203 21 Q C -0.047 175.950 176.000 -0.006 0.000 0.932 21 Q CA 0.272 56.069 55.803 -0.010 0.000 0.945 21 Q CB -0.137 28.591 28.738 -0.018 0.000 1.045 21 Q HN 0.608 nan 8.270 nan 0.000 0.511 22 L N 2.513 123.734 121.223 -0.005 0.000 2.281 22 L HA 0.224 4.564 4.340 0.000 0.000 0.285 22 L C 0.648 177.514 176.870 -0.006 0.000 1.074 22 L CA -0.010 54.829 54.840 -0.003 0.000 0.817 22 L CB 0.400 42.457 42.059 -0.003 0.000 1.168 22 L HN 0.281 nan 8.230 nan 0.000 0.434 23 N N 0.232 118.931 118.700 -0.002 0.000 2.475 23 N HA 0.147 4.887 4.740 0.000 0.000 0.272 23 N C -0.891 174.620 175.510 0.002 0.000 1.482 23 N CA -0.473 52.576 53.050 -0.003 0.000 0.863 23 N CB 1.008 39.495 38.487 -0.000 0.000 1.400 23 N HN 0.390 nan 8.380 nan 0.000 0.489 24 T N 0.939 115.494 114.554 0.003 0.000 3.143 24 T HA 0.123 4.473 4.350 0.000 0.000 0.312 24 T C 0.657 175.360 174.700 0.005 0.000 0.986 24 T CA -0.539 61.568 62.100 0.011 0.000 1.024 24 T CB 2.059 70.940 68.868 0.021 0.000 1.030 24 T HN 0.078 nan 8.240 nan 0.000 0.448 25 L N 3.059 124.278 121.223 -0.007 0.000 2.129 25 L HA -0.074 4.266 4.340 0.000 0.000 0.212 25 L C 2.253 179.127 176.870 0.006 0.000 1.087 25 L CA 2.053 56.869 54.840 -0.039 0.000 0.757 25 L CB -0.319 41.694 42.059 -0.078 0.000 0.896 25 L HN 0.837 nan 8.230 nan 0.000 0.434 26 E N -0.546 119.685 120.200 0.051 0.000 2.072 26 E HA -0.242 4.108 4.350 0.000 0.000 0.191 26 E C 2.241 178.898 176.600 0.095 0.000 0.985 26 E CA 1.684 58.143 56.400 0.099 0.000 0.801 26 E CB -0.007 29.744 29.700 0.084 0.000 0.750 26 E HN 0.565 nan 8.360 nan 0.000 0.452 27 K N 0.850 121.284 120.400 0.058 0.000 1.984 27 K HA 0.037 4.357 4.320 0.000 0.000 0.209 27 K C 2.214 178.847 176.600 0.055 0.000 1.046 27 K CA 1.446 57.764 56.287 0.053 0.000 0.934 27 K CB -1.368 31.152 32.500 0.033 0.000 0.717 27 K HN 0.304 nan 8.250 nan 0.000 0.438 28 A N 1.254 124.090 122.820 0.026 0.000 1.859 28 A HA 0.098 4.418 4.320 0.000 0.000 0.217 28 A C 2.812 180.401 177.584 0.008 0.000 1.198 28 A CA 2.961 55.001 52.037 0.004 0.000 0.629 28 A CB -1.197 17.781 19.000 -0.036 0.000 0.830 28 A HN 1.109 nan 8.150 nan 0.000 0.446 29 A N -0.531 122.287 122.820 -0.003 0.000 1.892 29 A HA -0.253 4.067 4.320 0.000 0.000 0.218 29 A C 1.995 179.685 177.584 0.176 0.000 1.188 29 A CA 2.494 54.515 52.037 -0.026 0.000 0.631 29 A CB -0.646 18.299 19.000 -0.091 0.000 0.822 29 A HN 0.593 nan 8.150 nan 0.000 0.447 30 E N -0.479 119.881 120.200 0.267 0.000 2.085 30 E HA -0.206 4.144 4.350 0.000 0.000 0.194 30 E C 1.992 178.692 176.600 0.167 0.000 0.994 30 E CA 1.764 58.306 56.400 0.237 0.000 0.801 30 E CB -0.356 29.423 29.700 0.131 0.000 0.743 30 E HN 0.613 nan 8.360 nan 0.000 0.453 31 M N -0.590 119.093 119.600 0.137 0.000 2.132 31 M HA -0.119 4.361 4.480 0.000 0.000 0.263 31 M C 2.003 178.415 176.300 0.186 0.000 1.065 31 M CA 1.218 56.616 55.300 0.163 0.000 1.122 31 M CB -0.102 32.585 32.600 0.146 0.000 1.365 31 M HN 0.340 nan 8.290 nan 0.000 0.411 32 L N 0.965 122.252 121.223 0.107 0.000 2.017 32 L HA -0.210 4.130 4.340 0.000 0.000 0.208 32 L C 2.283 179.232 176.870 0.133 0.000 1.073 32 L CA 2.083 56.965 54.840 0.071 0.000 0.745 32 L CB -0.825 41.207 42.059 -0.044 0.000 0.894 32 L HN 0.238 nan 8.230 nan 0.000 0.432 33 K N -0.616 119.860 120.400 0.126 0.000 2.103 33 K HA -0.253 4.067 4.320 0.000 0.000 0.207 33 K C 2.194 178.867 176.600 0.121 0.000 1.048 33 K CA 1.846 58.212 56.287 0.131 0.000 0.930 33 K CB -0.397 32.261 32.500 0.264 0.000 0.716 33 K HN 0.444 nan 8.250 nan 0.000 0.444 34 Q N -0.577 119.314 119.800 0.152 0.000 2.083 34 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 34 Q C 1.859 177.960 176.000 0.169 0.000 0.969 34 Q CA 1.570 57.453 55.803 0.133 0.000 0.838 34 Q CB -0.566 28.262 28.738 0.150 0.000 0.900 34 Q HN 0.383 nan 8.270 nan 0.000 0.436 35 F N 0.755 120.771 119.950 0.110 0.000 2.126 35 F HA -0.183 4.344 4.527 0.000 0.000 0.299 35 F C 1.955 177.823 175.800 0.113 0.000 1.096 35 F CA 1.734 59.833 58.000 0.165 0.000 1.255 35 F CB -0.018 39.015 39.000 0.054 0.000 0.997 35 F HN 0.038 nan 8.300 nan 0.000 0.479 36 R N -0.899 119.716 120.500 0.192 0.000 2.148 36 R HA -0.144 4.196 4.340 0.000 0.000 0.227 36 R C 2.029 178.294 176.300 -0.058 0.000 1.103 36 R CA 1.363 57.496 56.100 0.056 0.000 0.983 36 R CB -0.238 30.105 30.300 0.071 0.000 0.874 36 R HN 0.296 nan 8.270 nan 0.000 0.451 37 M N 0.274 119.845 119.600 -0.048 0.000 2.288 37 M HA -0.060 4.420 4.480 0.000 0.000 0.266 37 M C 1.000 177.185 176.300 -0.191 0.000 1.072 37 M CA 1.440 56.693 55.300 -0.078 0.000 1.132 37 M CB -0.358 32.220 32.600 -0.037 0.000 1.386 37 M HN 0.017 nan 8.290 nan 0.000 0.432 38 D N -1.049 119.161 120.400 -0.316 0.000 2.271 38 D HA -0.028 4.613 4.640 0.000 0.000 0.206 38 D C 0.865 176.591 176.300 -0.957 0.000 0.967 38 D CA 1.053 54.679 54.000 -0.623 0.000 0.867 38 D CB 0.011 40.341 40.800 -0.784 0.000 0.960 38 D HN 0.504 nan 8.370 nan 0.000 0.509 39 H N -1.225 117.504 119.070 -0.570 0.000 2.916 39 H HA 0.221 4.777 4.556 0.000 0.000 0.262 39 H C 0.085 174.836 175.328 -0.962 0.000 1.178 39 H CA -0.188 55.397 56.048 -0.772 0.000 1.090 39 H CB 0.666 29.843 29.762 -0.976 0.000 1.657 39 H HN -0.057 nan 8.280 nan 0.000 0.601 40 T N -0.993 113.227 114.554 -0.556 0.000 2.916 40 T HA 0.573 4.923 4.350 0.000 0.000 0.292 40 T C 0.014 174.524 174.700 -0.317 0.000 1.055 40 T CA -0.139 61.664 62.100 -0.495 0.000 1.009 40 T CB 2.541 71.316 68.868 -0.155 0.000 1.118 40 T HN 0.544 nan 8.240 nan 0.000 0.497 41 T N -0.539 113.869 114.554 -0.243 0.000 0.541 41 T HA -0.078 4.273 4.350 0.000 0.000 0.774 41 T C -2.297 172.254 174.700 -0.249 0.000 0.992 41 T CA 0.060 62.033 62.100 -0.212 0.000 4.077 41 T CB -2.177 66.574 68.868 -0.196 0.000 2.303 41 T HN 0.552 nan 8.240 nan 0.000 0.398 42 P HA 0.159 nan 4.420 nan 0.000 0.228 42 P C 0.895 178.231 177.300 0.060 0.000 1.151 42 P CA 0.741 63.771 63.100 -0.117 0.000 0.770 42 P CB -0.124 31.446 31.700 -0.217 0.000 0.786 43 F N -0.287 119.655 119.950 -0.013 0.000 2.693 43 F HA 0.147 4.674 4.527 0.000 0.000 0.303 43 F C 1.489 177.233 175.800 -0.094 0.000 1.097 43 F CA -1.036 56.952 58.000 -0.020 0.000 1.330 43 F CB -1.030 37.970 39.000 -0.001 0.000 1.067 43 F HN -0.095 nan 8.300 nan 0.000 0.565 44 R N 0.419 120.883 120.500 -0.059 0.000 2.758 44 R HA -0.054 4.286 4.340 0.000 0.000 0.263 44 R C 0.524 176.724 176.300 -0.167 0.000 1.010 44 R CA 0.336 56.295 56.100 -0.234 0.000 1.114 44 R CB 0.002 29.986 30.300 -0.526 0.000 0.985 44 R HN 0.267 nan 8.270 nan 0.000 0.439 45 N N -0.457 118.111 118.700 -0.219 0.000 2.244 45 N HA -0.125 4.615 4.740 0.000 0.000 0.183 45 N C -0.141 175.299 175.510 -0.117 0.000 1.016 45 N CA 1.372 54.331 53.050 -0.152 0.000 0.866 45 N CB 0.115 38.490 38.487 -0.187 0.000 0.980 45 N HN 0.785 nan 8.380 nan 0.000 0.430 46 S N -1.672 113.912 115.700 -0.195 0.000 2.567 46 S HA 0.242 4.713 4.470 0.000 0.000 0.270 46 S C -1.096 173.434 174.600 -0.116 0.000 1.152 46 S CA -0.867 57.300 58.200 -0.054 0.000 0.835 46 S CB 0.430 63.616 63.200 -0.022 0.000 1.115 46 S HN 0.083 nan 8.310 nan 0.000 0.459 47 Y N 1.410 121.695 120.300 -0.025 0.000 2.571 47 Y HA 0.244 4.794 4.550 0.000 0.000 0.275 47 Y C 2.093 178.022 175.900 0.048 0.000 1.179 47 Y CA 0.007 58.105 58.100 -0.003 0.000 1.242 47 Y CB 0.005 38.468 38.460 0.004 0.000 1.126 47 Y HN 0.907 nan 8.280 nan 0.000 0.524 48 E N -0.063 120.239 120.200 0.169 0.000 2.209 48 E HA -0.171 4.179 4.350 0.000 0.000 0.196 48 E C 0.916 177.612 176.600 0.160 0.000 0.993 48 E CA 1.342 57.839 56.400 0.161 0.000 0.819 48 E CB -0.280 29.515 29.700 0.157 0.000 0.745 48 E HN 0.468 nan 8.360 nan 0.000 0.477 49 L N 1.042 122.359 121.223 0.157 0.000 2.818 49 L HA 0.152 4.492 4.340 0.000 0.000 0.243 49 L C 1.152 178.139 176.870 0.194 0.000 1.185 49 L CA -0.227 54.680 54.840 0.112 0.000 0.988 49 L CB 0.208 42.215 42.059 -0.087 0.000 1.292 49 L HN 0.028 nan 8.230 nan 0.000 0.519 50 D N 1.236 121.764 120.400 0.213 0.000 2.191 50 D HA -0.245 4.395 4.640 0.000 0.000 0.195 50 D C 1.674 178.145 176.300 0.286 0.000 1.003 50 D CA 1.615 55.805 54.000 0.316 0.000 0.867 50 D CB 0.314 41.297 40.800 0.305 0.000 0.926 50 D HN 0.198 nan 8.370 nan 0.000 0.450 51 N N -0.386 118.409 118.700 0.159 0.000 2.422 51 N HA -0.021 4.719 4.740 0.000 0.000 0.181 51 N C 0.321 175.844 175.510 0.022 0.000 1.080 51 N CA 0.616 53.706 53.050 0.067 0.000 0.893 51 N CB 0.401 38.907 38.487 0.032 0.000 0.973 51 N HN 0.365 nan 8.380 nan 0.000 0.456 52 D N -1.108 119.330 120.400 0.065 0.000 2.502 52 D HA -0.006 4.634 4.640 0.000 0.000 0.232 52 D C 1.505 177.859 176.300 0.089 0.000 1.137 52 D CA -0.124 53.907 54.000 0.052 0.000 0.827 52 D CB 0.244 41.078 40.800 0.056 0.000 1.141 52 D HN 0.308 nan 8.370 nan 0.000 0.517 53 Y N 1.432 121.746 120.300 0.024 0.000 2.207 53 Y HA -0.106 4.445 4.550 0.000 0.000 0.287 53 Y C 1.941 177.927 175.900 0.144 0.000 1.156 53 Y CA 1.017 59.156 58.100 0.064 0.000 1.182 53 Y CB -0.817 37.584 38.460 -0.098 0.000 0.979 53 Y HN -0.140 nan 8.280 nan 0.000 0.521 54 L N -1.298 119.529 121.223 -0.660 0.000 2.017 54 L HA -0.161 4.179 4.340 0.000 0.000 0.208 54 L C 2.469 179.277 176.870 -0.104 0.000 1.073 54 L CA 1.876 56.441 54.840 -0.459 0.000 0.745 54 L CB -0.739 41.018 42.059 -0.502 0.000 0.894 54 L HN 0.476 nan 8.230 nan 0.000 0.432 55 W N 0.642 121.823 121.300 -0.199 0.000 2.381 55 W HA -0.163 4.497 4.660 0.000 0.000 0.301 55 W C 2.367 178.789 176.519 -0.162 0.000 1.205 55 W CA 1.031 58.295 57.345 -0.135 0.000 1.285 55 W CB 0.149 29.555 29.460 -0.091 0.000 1.133 55 W HN -0.067 nan 8.180 nan 0.000 0.521 56 I N 0.820 121.405 120.570 0.024 0.000 2.142 56 I HA -0.298 3.872 4.170 0.000 0.000 0.240 56 I C 2.294 178.051 176.117 -0.600 0.000 1.078 56 I CA 2.200 63.302 61.300 -0.330 0.000 1.343 56 I CB -1.845 35.832 38.000 -0.539 0.000 1.046 56 I HN 0.206 nan 8.210 nan 0.000 0.405 57 E N 1.321 121.261 120.200 -0.433 0.000 2.086 57 E HA -0.279 4.071 4.350 0.000 0.000 0.200 57 E C 2.256 178.659 176.600 -0.328 0.000 1.012 57 E CA 2.012 58.205 56.400 -0.346 0.000 0.812 57 E CB -0.022 29.725 29.700 0.078 0.000 0.743 57 E HN 0.443 nan 8.360 nan 0.000 0.453 58 A N 1.203 123.833 122.820 -0.318 0.000 1.908 58 A HA -0.201 4.119 4.320 0.000 0.000 0.218 58 A C 2.107 179.453 177.584 -0.397 0.000 1.181 58 A CA 1.686 53.526 52.037 -0.329 0.000 0.627 58 A CB -0.424 18.365 19.000 -0.351 0.000 0.818 58 A HN 0.104 nan 8.150 nan 0.000 0.445 59 K N -0.754 119.315 120.400 -0.552 0.000 2.147 59 K HA -0.066 4.254 4.320 0.000 0.000 0.205 59 K C 1.727 178.128 176.600 -0.331 0.000 1.049 59 K CA 0.920 56.906 56.287 -0.502 0.000 0.936 59 K CB -0.517 31.598 32.500 -0.643 0.000 0.722 59 K HN 0.416 nan 8.250 nan 0.000 0.446 60 L N 1.274 122.289 121.223 -0.347 0.000 2.095 60 L HA -0.083 4.258 4.340 0.000 0.000 0.204 60 L C 2.069 178.812 176.870 -0.211 0.000 1.080 60 L CA 1.462 56.145 54.840 -0.262 0.000 0.759 60 L CB -0.482 41.381 42.059 -0.327 0.000 0.914 60 L HN 0.173 nan 8.230 nan 0.000 0.439 61 E N -0.298 119.766 120.200 -0.226 0.000 2.130 61 E HA -0.261 4.089 4.350 0.000 0.000 0.196 61 E C 1.954 178.453 176.600 -0.170 0.000 0.998 61 E CA 1.468 57.752 56.400 -0.193 0.000 0.806 61 E CB -0.162 29.424 29.700 -0.189 0.000 0.738 61 E HN 0.594 nan 8.360 nan 0.000 0.459 62 E N 0.953 121.048 120.200 -0.175 0.000 2.031 62 E HA -0.218 4.132 4.350 0.000 0.000 0.193 62 E C 2.075 178.606 176.600 -0.115 0.000 0.994 62 E CA 1.044 57.361 56.400 -0.140 0.000 0.800 62 E CB -0.079 29.528 29.700 -0.155 0.000 0.752 62 E HN -0.040 nan 8.360 nan 0.000 0.447 63 K N 1.041 121.369 120.400 -0.120 0.000 2.032 63 K HA -0.145 4.175 4.320 0.000 0.000 0.209 63 K C 2.035 178.578 176.600 -0.095 0.000 1.048 63 K CA 1.036 57.267 56.287 -0.092 0.000 0.927 63 K CB -0.480 31.971 32.500 -0.082 0.000 0.712 63 K HN -0.042 nan 8.250 nan 0.000 0.441 64 V N 0.821 120.662 119.914 -0.121 0.000 2.287 64 V HA -0.283 3.837 4.120 0.000 0.000 0.248 64 V C 2.308 178.311 176.094 -0.152 0.000 1.053 64 V CA 2.031 64.243 62.300 -0.146 0.000 1.027 64 V CB -1.001 30.712 31.823 -0.183 0.000 0.646 64 V HN 0.477 nan 8.190 nan 0.000 0.447 65 A N -0.070 122.672 122.820 -0.130 0.000 1.865 65 A HA -0.197 4.123 4.320 0.000 0.000 0.217 65 A C 2.419 179.991 177.584 -0.020 0.000 1.191 65 A CA 2.383 54.370 52.037 -0.083 0.000 0.623 65 A CB -0.877 18.087 19.000 -0.059 0.000 0.826 65 A HN 0.325 nan 8.150 nan 0.000 0.444 66 V N 0.238 120.131 119.914 -0.034 0.000 2.255 66 V HA -0.298 3.822 4.120 0.000 0.000 0.247 66 V C 2.616 178.698 176.094 -0.020 0.000 1.051 66 V CA 2.161 64.450 62.300 -0.019 0.000 1.018 66 V CB -0.880 30.923 31.823 -0.033 0.000 0.641 66 V HN 0.577 nan 8.190 nan 0.000 0.445 67 L N -0.178 121.015 121.223 -0.049 0.000 2.046 67 L HA -0.227 4.113 4.340 0.000 0.000 0.208 67 L C 2.601 179.419 176.870 -0.086 0.000 1.077 67 L CA 2.104 56.910 54.840 -0.056 0.000 0.747 67 L CB -0.735 41.283 42.059 -0.068 0.000 0.896 67 L HN 0.333 nan 8.230 nan 0.000 0.432 68 K N 0.532 120.837 120.400 -0.158 0.000 2.147 68 K HA -0.193 4.127 4.320 0.000 0.000 0.205 68 K C 2.094 178.660 176.600 -0.057 0.000 1.049 68 K CA 1.335 57.424 56.287 -0.330 0.000 0.936 68 K CB -0.029 32.199 32.500 -0.453 0.000 0.722 68 K HN 0.287 nan 8.250 nan 0.000 0.446 69 A N 1.275 124.185 122.820 0.150 0.000 1.897 69 A HA -0.074 4.246 4.320 0.000 0.000 0.215 69 A C 1.926 179.567 177.584 0.094 0.000 1.181 69 A CA 1.057 53.223 52.037 0.215 0.000 0.620 69 A CB -0.291 18.760 19.000 0.086 0.000 0.821 69 A HN 0.301 nan 8.150 nan 0.000 0.443 70 R N -0.821 119.709 120.500 0.050 0.000 2.323 70 R HA 0.189 4.529 4.340 0.000 0.000 0.198 70 R C 1.624 177.970 176.300 0.077 0.000 0.988 70 R CA 0.622 56.748 56.100 0.043 0.000 1.041 70 R CB -0.071 30.240 30.300 0.018 0.000 0.926 70 R HN 0.515 nan 8.270 nan 0.000 0.476 71 A N -0.127 122.760 122.820 0.112 0.000 2.070 71 A HA 0.281 4.601 4.320 0.000 0.000 0.202 71 A C 0.579 178.397 177.584 0.389 0.000 1.277 71 A CA -0.223 51.923 52.037 0.181 0.000 0.872 71 A CB 0.363 19.436 19.000 0.122 0.000 0.933 71 A HN 0.067 nan 8.150 nan 0.000 0.475 72 F N 1.392 121.414 119.950 0.119 0.000 2.370 72 F HA 0.328 4.855 4.527 0.000 0.000 0.319 72 F C 0.502 176.378 175.800 0.127 0.000 1.129 72 F CA -0.902 57.182 58.000 0.141 0.000 1.109 72 F CB 0.969 40.100 39.000 0.218 0.000 1.262 72 F HN 0.369 nan 8.300 nan 0.000 0.534 73 N N -0.226 118.614 118.700 0.232 0.000 2.430 73 N HA 0.140 4.880 4.740 0.000 0.000 0.298 73 N C 0.298 175.907 175.510 0.165 0.000 1.130 73 N CA -0.632 52.501 53.050 0.138 0.000 0.894 73 N CB 0.730 39.252 38.487 0.059 0.000 1.209 73 N HN 0.494 nan 8.380 nan 0.000 0.503 74 E N 0.179 120.446 120.200 0.112 0.000 2.240 74 E HA -0.290 4.060 4.350 0.000 0.000 0.236 74 E C 1.539 178.257 176.600 0.196 0.000 1.085 74 E CA 2.370 58.841 56.400 0.117 0.000 0.979 74 E CB -0.825 28.915 29.700 0.068 0.000 0.845 74 E HN 0.508 nan 8.360 nan 0.000 0.483 75 V N 2.022 122.026 119.914 0.150 0.000 2.287 75 V HA -0.247 3.873 4.120 0.000 0.000 0.248 75 V C 2.071 178.318 176.094 0.256 0.000 1.053 75 V CA 2.242 64.649 62.300 0.179 0.000 1.027 75 V CB -0.555 31.291 31.823 0.038 0.000 0.646 75 V HN 0.157 nan 8.190 nan 0.000 0.447 76 D N -0.476 119.993 120.400 0.115 0.000 2.117 76 D HA -0.170 4.470 4.640 0.000 0.000 0.198 76 D C 1.923 178.373 176.300 0.249 0.000 0.982 76 D CA 1.261 55.255 54.000 -0.009 0.000 0.828 76 D CB -0.309 40.201 40.800 -0.482 0.000 0.967 76 D HN 0.458 nan 8.370 nan 0.000 0.464 77 F N 1.785 121.912 119.950 0.294 0.000 2.373 77 F HA -0.145 4.382 4.527 0.000 0.000 0.300 77 F C 2.017 177.952 175.800 0.226 0.000 1.080 77 F CA 1.210 59.433 58.000 0.373 0.000 1.417 77 F CB 0.180 39.327 39.000 0.245 0.000 1.070 77 F HN -0.154 nan 8.300 nan 0.000 0.546 78 R N -2.190 118.533 120.500 0.372 0.000 2.225 78 R HA 0.096 4.436 4.340 0.000 0.000 0.194 78 R C 0.737 177.030 176.300 -0.012 0.000 0.957 78 R CA 0.833 57.031 56.100 0.164 0.000 1.042 78 R CB -0.068 30.308 30.300 0.126 0.000 1.004 78 R HN 0.354 nan 8.270 nan 0.000 0.509 79 H N -0.761 118.427 119.070 0.197 0.000 3.058 79 H HA 0.311 4.867 4.556 0.000 0.000 0.266 79 H C -0.338 174.962 175.328 -0.047 0.000 1.135 79 H CA -0.199 55.920 56.048 0.118 0.000 1.174 79 H CB 0.787 30.609 29.762 0.099 0.000 1.581 79 H HN -0.157 nan 8.280 nan 0.000 0.553 80 K N 1.625 122.094 120.400 0.115 0.000 2.203 80 K HA 0.342 4.662 4.320 0.000 0.000 0.251 80 K C -0.064 176.657 176.600 0.203 0.000 0.944 80 K CA -0.608 55.723 56.287 0.073 0.000 0.829 80 K CB 1.466 33.897 32.500 -0.114 0.000 1.125 80 K HN 0.202 nan 8.250 nan 0.000 0.430 81 T N -0.492 114.171 114.554 0.181 0.000 2.847 81 T HA 0.289 4.639 4.350 0.000 0.000 0.279 81 T C 1.230 176.040 174.700 0.183 0.000 0.984 81 T CA -0.240 61.939 62.100 0.132 0.000 0.988 81 T CB 1.452 70.409 68.868 0.149 0.000 1.040 81 T HN 0.572 nan 8.240 nan 0.000 0.528 82 A N 0.040 122.762 122.820 -0.163 0.000 2.125 82 A HA 0.137 4.457 4.320 0.000 0.000 0.219 82 A C 1.747 179.292 177.584 -0.065 0.000 1.156 82 A CA 0.796 52.644 52.037 -0.315 0.000 0.671 82 A CB -1.111 17.562 19.000 -0.545 0.000 0.794 82 A HN 0.856 nan 8.150 nan 0.000 0.459 83 F N -1.822 118.192 119.950 0.108 0.000 2.619 83 F HA 0.293 4.820 4.527 0.000 0.000 0.293 83 F C 2.004 177.890 175.800 0.143 0.000 1.119 83 F CA 0.488 58.547 58.000 0.098 0.000 1.445 83 F CB 0.462 39.497 39.000 0.058 0.000 1.119 83 F HN 0.412 nan 8.300 nan 0.000 0.573 84 G N 0.409 109.424 108.800 0.358 0.000 2.229 84 G HA2 -0.192 3.768 3.960 0.000 0.000 0.189 84 G HA3 -0.192 3.768 3.960 0.000 0.000 0.189 84 G C -0.036 174.954 174.900 0.149 0.000 1.000 84 G CA -0.522 44.711 45.100 0.222 0.000 0.663 84 G HN 0.294 nan 8.290 nan 0.000 0.493 85 E N 0.334 120.655 120.200 0.201 0.000 2.410 85 E HA 0.393 4.743 4.350 0.000 0.000 0.255 85 E C -0.409 176.232 176.600 0.069 0.000 1.194 85 E CA 0.019 56.509 56.400 0.150 0.000 0.955 85 E CB 0.652 30.497 29.700 0.240 0.000 0.988 85 E HN 0.259 nan 8.360 nan 0.000 0.461 86 D N 0.037 120.448 120.400 0.017 0.000 2.428 86 D HA 0.247 4.887 4.640 0.000 0.000 0.221 86 D C 0.601 176.816 176.300 -0.141 0.000 1.123 86 D CA 0.076 54.045 54.000 -0.051 0.000 0.869 86 D CB 0.714 41.488 40.800 -0.043 0.000 1.032 86 D HN 0.495 nan 8.370 nan 0.000 0.506 87 A N 4.931 127.601 122.820 -0.250 0.000 1.882 87 A HA -0.345 3.976 4.320 0.000 0.000 0.220 87 A C 2.012 179.252 177.584 -0.573 0.000 1.253 87 A CA 2.097 53.836 52.037 -0.497 0.000 0.664 87 A CB -0.650 17.785 19.000 -0.942 0.000 0.838 87 A HN 0.677 nan 8.150 nan 0.000 0.460 88 K N -0.638 119.353 120.400 -0.682 0.000 2.152 88 K HA -0.133 4.187 4.320 0.000 0.000 0.206 88 K C 2.190 178.728 176.600 -0.103 0.000 1.048 88 K CA 1.624 57.769 56.287 -0.237 0.000 0.933 88 K CB -0.190 32.318 32.500 0.013 0.000 0.721 88 K HN 0.498 nan 8.250 nan 0.000 0.447 89 S N 0.313 115.946 115.700 -0.112 0.000 2.348 89 S HA -0.122 4.348 4.470 0.000 0.000 0.221 89 S C 1.968 176.521 174.600 -0.078 0.000 1.033 89 S CA 1.401 59.562 58.200 -0.065 0.000 1.010 89 S CB -0.275 62.899 63.200 -0.043 0.000 0.891 89 S HN 0.136 nan 8.310 nan 0.000 0.442 90 V N 2.349 122.195 119.914 -0.114 0.000 2.255 90 V HA -0.178 3.942 4.120 0.000 0.000 0.247 90 V C 2.318 178.314 176.094 -0.164 0.000 1.051 90 V CA 1.791 63.991 62.300 -0.167 0.000 1.018 90 V CB -0.846 30.755 31.823 -0.369 0.000 0.641 90 V HN 0.356 nan 8.190 nan 0.000 0.445 91 L N 0.685 121.828 121.223 -0.133 0.000 1.990 91 L HA -0.242 4.098 4.340 0.000 0.000 0.213 91 L C 2.184 178.963 176.870 -0.152 0.000 1.072 91 L CA 2.317 57.078 54.840 -0.132 0.000 0.755 91 L CB -1.088 40.980 42.059 0.016 0.000 0.889 91 L HN 0.362 nan 8.230 nan 0.000 0.432 92 D N -0.612 119.737 120.400 -0.085 0.000 2.178 92 D HA -0.118 4.522 4.640 0.000 0.000 0.202 92 D C 2.031 178.281 176.300 -0.082 0.000 0.974 92 D CA 1.323 55.281 54.000 -0.071 0.000 0.841 92 D CB -0.263 40.517 40.800 -0.034 0.000 0.953 92 D HN 0.589 nan 8.370 nan 0.000 0.478 93 G N 0.717 109.469 108.800 -0.081 0.000 2.414 93 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 93 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 93 G C 1.709 176.560 174.900 -0.081 0.000 1.188 93 G CA 1.458 46.522 45.100 -0.061 0.000 0.783 93 G HN 0.198 nan 8.290 nan 0.000 0.537 94 T N 1.148 115.622 114.554 -0.134 0.000 2.684 94 T HA -0.148 4.202 4.350 0.000 0.000 0.267 94 T C 2.494 177.074 174.700 -0.199 0.000 1.036 94 T CA 1.378 63.371 62.100 -0.177 0.000 1.148 94 T CB -0.454 68.192 68.868 -0.371 0.000 0.863 94 T HN 0.038 nan 8.240 nan 0.000 0.436 95 V N 1.746 121.520 119.914 -0.232 0.000 2.392 95 V HA -0.196 3.924 4.120 0.000 0.000 0.249 95 V C 2.891 178.917 176.094 -0.114 0.000 1.059 95 V CA 1.631 63.817 62.300 -0.190 0.000 1.051 95 V CB -1.287 30.433 31.823 -0.172 0.000 0.658 95 V HN 0.566 nan 8.190 nan 0.000 0.455 96 A N 0.113 122.880 122.820 -0.088 0.000 1.858 96 A HA -0.249 4.071 4.320 0.000 0.000 0.216 96 A C 2.285 179.844 177.584 -0.042 0.000 1.190 96 A CA 2.072 54.077 52.037 -0.054 0.000 0.617 96 A CB -0.448 18.528 19.000 -0.040 0.000 0.827 96 A HN 0.561 nan 8.150 nan 0.000 0.443 97 K N -1.377 118.999 120.400 -0.040 0.000 2.057 97 K HA -0.173 4.147 4.320 0.000 0.000 0.207 97 K C 2.065 178.653 176.600 -0.020 0.000 1.049 97 K CA 1.696 57.972 56.287 -0.018 0.000 0.931 97 K CB -0.316 32.182 32.500 -0.003 0.000 0.714 97 K HN 0.463 nan 8.250 nan 0.000 0.440 98 M N 1.987 121.559 119.600 -0.046 0.000 2.080 98 M HA -0.140 4.340 4.480 0.000 0.000 0.260 98 M C 1.256 177.537 176.300 -0.032 0.000 1.068 98 M CA 1.711 56.985 55.300 -0.043 0.000 1.109 98 M CB -0.310 32.234 32.600 -0.094 0.000 1.342 98 M HN 0.043 nan 8.290 nan 0.000 0.405 99 N N 0.149 118.824 118.700 -0.041 0.000 2.453 99 N HA -0.010 4.730 4.740 0.000 0.000 0.183 99 N C 1.459 176.960 175.510 -0.016 0.000 1.041 99 N CA 1.292 54.324 53.050 -0.030 0.000 0.900 99 N CB -0.281 38.184 38.487 -0.036 0.000 0.961 99 N HN 0.547 nan 8.380 nan 0.000 0.443 100 A N 0.864 123.678 122.820 -0.011 0.000 2.030 100 A HA 0.361 4.681 4.320 0.000 0.000 0.215 100 A C 1.179 178.769 177.584 0.010 0.000 1.164 100 A CA 0.229 52.266 52.037 -0.001 0.000 0.697 100 A CB -0.337 18.663 19.000 0.000 0.000 0.827 100 A HN 0.227 nan 8.150 nan 0.000 0.457 101 A N 0.642 123.470 122.820 0.013 0.000 2.608 101 A HA 0.155 4.475 4.320 0.000 0.000 0.239 101 A C 1.037 178.639 177.584 0.030 0.000 1.018 101 A CA 0.394 52.448 52.037 0.028 0.000 0.766 101 A CB 0.248 19.266 19.000 0.030 0.000 0.928 101 A HN 0.318 nan 8.150 nan 0.000 0.512 102 K N 1.085 121.511 120.400 0.044 0.000 2.314 102 K HA 0.067 4.387 4.320 0.000 0.000 0.198 102 K C -0.097 176.537 176.600 0.057 0.000 1.045 102 K CA 1.226 57.541 56.287 0.046 0.000 0.988 102 K CB -0.081 32.449 32.500 0.050 0.000 0.783 102 K HN 0.983 nan 8.250 nan 0.000 0.484 103 D N -1.548 118.894 120.400 0.071 0.000 2.665 103 D HA 0.033 4.673 4.640 0.000 0.000 0.287 103 D C 0.523 176.836 176.300 0.023 0.000 1.266 103 D CA -0.739 53.302 54.000 0.069 0.000 0.830 103 D CB 0.655 41.552 40.800 0.163 0.000 1.356 103 D HN -0.120 nan 8.370 nan 0.000 0.437 104 K N -0.249 120.090 120.400 -0.101 0.000 2.152 104 K HA -0.143 4.177 4.320 0.000 0.000 0.206 104 K C 1.090 177.557 176.600 -0.223 0.000 1.048 104 K CA 1.077 57.225 56.287 -0.231 0.000 0.933 104 K CB -0.431 31.813 32.500 -0.428 0.000 0.721 104 K HN 0.518 nan 8.250 nan 0.000 0.447 105 W N 2.028 123.355 121.300 0.045 0.000 2.363 105 W HA -0.055 4.605 4.660 0.000 0.000 0.296 105 W C 2.384 178.941 176.519 0.063 0.000 1.212 105 W CA 1.085 58.463 57.345 0.055 0.000 1.260 105 W CB -0.081 29.399 29.460 0.034 0.000 1.131 105 W HN 0.308 nan 8.180 nan 0.000 0.530 106 E N 0.433 120.777 120.200 0.240 0.000 2.076 106 E HA -0.115 4.235 4.350 0.000 0.000 0.190 106 E C 2.344 179.021 176.600 0.127 0.000 0.979 106 E CA 1.138 57.635 56.400 0.161 0.000 0.807 106 E CB -0.257 29.516 29.700 0.122 0.000 0.761 106 E HN 0.112 nan 8.360 nan 0.000 0.454 107 A N 1.844 124.718 122.820 0.090 0.000 1.883 107 A HA -0.289 4.032 4.320 0.000 0.000 0.217 107 A C 2.071 179.729 177.584 0.123 0.000 1.186 107 A CA 1.983 54.066 52.037 0.076 0.000 0.624 107 A CB -0.841 18.178 19.000 0.032 0.000 0.822 107 A HN 0.565 nan 8.150 nan 0.000 0.444 108 E N -0.082 120.186 120.200 0.114 0.000 2.110 108 E HA -0.203 4.148 4.350 0.000 0.000 0.193 108 E C 2.010 178.760 176.600 0.249 0.000 0.988 108 E CA 1.887 58.375 56.400 0.147 0.000 0.804 108 E CB -0.450 29.319 29.700 0.114 0.000 0.745 108 E HN 0.482 nan 8.360 nan 0.000 0.458 109 K N 1.622 122.182 120.400 0.267 0.000 2.057 109 K HA -0.038 4.282 4.320 0.000 0.000 0.206 109 K C 2.038 178.793 176.600 0.257 0.000 1.050 109 K CA 1.562 58.023 56.287 0.291 0.000 0.935 109 K CB -1.018 31.594 32.500 0.187 0.000 0.715 109 K HN 0.287 nan 8.250 nan 0.000 0.439 110 I N -0.060 120.635 120.570 0.208 0.000 2.142 110 I HA -0.270 3.900 4.170 0.000 0.000 0.240 110 I C 2.824 179.102 176.117 0.269 0.000 1.078 110 I CA 1.512 62.928 61.300 0.193 0.000 1.343 110 I CB -0.314 37.752 38.000 0.109 0.000 1.046 110 I HN 0.512 nan 8.210 nan 0.000 0.405 111 H N 1.621 120.780 119.070 0.148 0.000 2.267 111 H HA -0.133 4.423 4.556 0.000 0.000 0.297 111 H C 2.278 177.753 175.328 0.244 0.000 1.080 111 H CA 1.967 58.115 56.048 0.167 0.000 1.278 111 H CB -0.287 29.528 29.762 0.088 0.000 1.365 111 H HN 0.244 nan 8.280 nan 0.000 0.489 112 I N -0.136 120.654 120.570 0.367 0.000 2.208 112 I HA -0.213 3.957 4.170 0.000 0.000 0.245 112 I C 2.826 179.124 176.117 0.301 0.000 1.097 112 I CA 1.280 62.732 61.300 0.254 0.000 1.363 112 I CB -0.685 37.411 38.000 0.159 0.000 1.051 112 I HN 0.306 nan 8.210 nan 0.000 0.413 113 G N 0.585 109.582 108.800 0.328 0.000 2.422 113 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 113 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 113 G C 1.585 176.690 174.900 0.341 0.000 1.146 113 G CA 0.389 45.663 45.100 0.290 0.000 0.769 113 G HN 0.321 nan 8.290 nan 0.000 0.547 114 F N 1.739 121.858 119.950 0.282 0.000 2.102 114 F HA -0.015 4.512 4.527 0.000 0.000 0.298 114 F C 2.808 178.879 175.800 0.453 0.000 1.105 114 F CA 1.509 59.727 58.000 0.364 0.000 1.239 114 F CB -0.207 38.925 39.000 0.220 0.000 0.991 114 F HN 0.005 nan 8.300 nan 0.000 0.474 115 R N -0.099 120.600 120.500 0.332 0.000 2.081 115 R HA -0.178 4.162 4.340 0.000 0.000 0.235 115 R C 2.279 178.645 176.300 0.111 0.000 1.131 115 R CA 1.881 58.161 56.100 0.300 0.000 0.960 115 R CB -0.619 29.897 30.300 0.361 0.000 0.856 115 R HN 0.458 nan 8.270 nan 0.000 0.436 116 Q N -0.258 119.607 119.800 0.107 0.000 2.119 116 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 116 Q C 2.081 178.062 176.000 -0.032 0.000 0.972 116 Q CA 1.517 57.344 55.803 0.041 0.000 0.847 116 Q CB 0.003 28.780 28.738 0.065 0.000 0.903 116 Q HN 0.362 nan 8.270 nan 0.000 0.433 117 A N -0.295 122.488 122.820 -0.062 0.000 1.878 117 A HA -0.074 4.246 4.320 0.000 0.000 0.213 117 A C 0.978 178.248 177.584 -0.523 0.000 1.192 117 A CA 0.857 52.727 52.037 -0.278 0.000 0.619 117 A CB -0.200 18.597 19.000 -0.337 0.000 0.837 117 A HN 0.390 nan 8.150 nan 0.000 0.446 118 Y N -0.377 119.792 120.300 -0.219 0.000 2.584 118 Y HA 0.298 4.848 4.550 0.000 0.000 0.254 118 Y C 0.657 176.231 175.900 -0.544 0.000 1.177 118 Y CA -0.619 57.291 58.100 -0.317 0.000 1.216 118 Y CB 0.150 38.421 38.460 -0.314 0.000 1.172 118 Y HN 0.080 nan 8.280 nan 0.000 0.529 119 K N 2.802 122.884 120.400 -0.531 0.000 2.484 119 K HA 0.039 4.359 4.320 0.000 0.000 0.280 119 K C -2.571 173.613 176.600 -0.694 0.000 1.013 119 K CA -1.505 54.181 56.287 -1.000 0.000 1.029 119 K CB 0.403 32.596 32.500 -0.511 0.000 0.902 119 K HN -0.033 nan 8.250 nan 0.000 0.481 120 P HA -0.049 nan 4.420 nan 0.000 0.267 120 P C -2.299 174.805 177.300 -0.327 0.000 1.201 120 P CA -0.792 62.057 63.100 -0.418 0.000 0.775 120 P CB 0.151 31.658 31.700 -0.322 0.000 0.854 121 P HA -0.035 nan 4.420 nan 0.000 0.244 121 P C 1.014 178.110 177.300 -0.341 0.000 1.211 121 P CA 0.647 63.575 63.100 -0.288 0.000 0.760 121 P CB -0.210 31.338 31.700 -0.252 0.000 0.961 122 I N -0.973 119.381 120.570 -0.361 0.000 2.054 122 I HA -0.103 4.068 4.170 0.000 0.000 0.231 122 I C 1.478 177.445 176.117 -0.249 0.000 1.052 122 I CA 1.268 62.330 61.300 -0.397 0.000 1.320 122 I CB -1.135 36.616 38.000 -0.415 0.000 1.063 122 I HN 0.129 nan 8.210 nan 0.000 0.393 123 M N 1.393 120.902 119.600 -0.151 0.000 2.274 123 M HA 0.284 4.764 4.480 0.000 0.000 0.344 123 M C -2.358 173.920 176.300 -0.037 0.000 1.161 123 M CA -1.397 53.897 55.300 -0.010 0.000 1.126 123 M CB 1.543 34.228 32.600 0.141 0.000 1.522 123 M HN -0.209 nan 8.290 nan 0.000 0.461 124 P HA -0.011 nan 4.420 nan 0.000 0.268 124 P C 0.566 177.944 177.300 0.129 0.000 1.205 124 P CA -0.310 62.818 63.100 0.046 0.000 0.771 124 P CB 0.630 32.429 31.700 0.165 0.000 0.858 125 V N 2.836 122.786 119.914 0.060 0.000 2.250 125 V HA -0.336 3.784 4.120 0.000 0.000 0.250 125 V C 2.071 178.250 176.094 0.142 0.000 1.060 125 V CA 2.083 64.449 62.300 0.111 0.000 1.030 125 V CB -1.003 30.857 31.823 0.062 0.000 0.643 125 V HN 0.632 nan 8.190 nan 0.000 0.445 126 N N -0.696 118.029 118.700 0.042 0.000 2.061 126 N HA -0.222 4.518 4.740 0.000 0.000 0.193 126 N C 1.789 177.252 175.510 -0.078 0.000 1.030 126 N CA 2.234 55.238 53.050 -0.076 0.000 0.856 126 N CB -0.514 37.828 38.487 -0.242 0.000 1.023 126 N HN 0.631 nan 8.380 nan 0.000 0.424 127 Y N -0.219 120.126 120.300 0.076 0.000 2.220 127 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 127 Y C 2.261 178.269 175.900 0.180 0.000 1.129 127 Y CA 0.645 58.802 58.100 0.095 0.000 1.161 127 Y CB -0.571 37.943 38.460 0.090 0.000 0.997 127 Y HN -0.038 nan 8.280 nan 0.000 0.522 128 F N 0.631 120.733 119.950 0.253 0.000 2.046 128 F HA -0.270 4.258 4.527 0.000 0.000 0.297 128 F C 1.946 177.880 175.800 0.223 0.000 1.123 128 F CA 1.665 59.824 58.000 0.265 0.000 1.199 128 F CB -0.737 38.343 39.000 0.134 0.000 0.972 128 F HN -0.089 nan 8.300 nan 0.000 0.474 129 L N -0.165 121.145 121.223 0.144 0.000 2.265 129 L HA -0.195 4.145 4.340 0.000 0.000 0.215 129 L C 2.081 178.923 176.870 -0.048 0.000 1.117 129 L CA 1.380 56.221 54.840 0.003 0.000 0.782 129 L CB -0.782 41.325 42.059 0.079 0.000 0.914 129 L HN 0.210 nan 8.230 nan 0.000 0.441 130 D N 0.174 120.562 120.400 -0.020 0.000 2.149 130 D HA -0.109 4.531 4.640 0.000 0.000 0.201 130 D C 2.067 178.307 176.300 -0.100 0.000 0.972 130 D CA 1.328 55.298 54.000 -0.049 0.000 0.835 130 D CB 0.130 40.909 40.800 -0.035 0.000 0.966 130 D HN 0.212 nan 8.370 nan 0.000 0.476 131 G N 0.141 108.866 108.800 -0.126 0.000 2.394 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 131 G C 1.626 176.323 174.900 -0.338 0.000 1.176 131 G CA 0.769 45.690 45.100 -0.298 0.000 0.786 131 G HN 0.258 nan 8.290 nan 0.000 0.533 132 E N 0.854 120.875 120.200 -0.297 0.000 2.147 132 E HA -0.208 4.142 4.350 0.000 0.000 0.199 132 E C 2.388 178.915 176.600 -0.122 0.000 1.005 132 E CA 1.515 57.781 56.400 -0.223 0.000 0.810 132 E CB -0.296 29.281 29.700 -0.204 0.000 0.736 132 E HN 0.548 nan 8.360 nan 0.000 0.460 133 R N -0.239 120.193 120.500 -0.114 0.000 2.075 133 R HA -0.116 4.225 4.340 0.000 0.000 0.232 133 R C 2.232 178.478 176.300 -0.090 0.000 1.126 133 R CA 1.677 57.732 56.100 -0.075 0.000 0.963 133 R CB -0.155 30.107 30.300 -0.062 0.000 0.858 133 R HN 0.255 nan 8.270 nan 0.000 0.435 134 Q N 0.217 119.934 119.800 -0.137 0.000 2.123 134 Q HA 0.034 4.374 4.340 0.000 0.000 0.196 134 Q C 2.313 178.212 176.000 -0.167 0.000 0.958 134 Q CA 1.026 56.747 55.803 -0.138 0.000 0.841 134 Q CB 0.132 28.780 28.738 -0.150 0.000 0.915 134 Q HN 0.333 nan 8.270 nan 0.000 0.455 135 L N -0.118 120.936 121.223 -0.283 0.000 1.994 135 L HA -0.119 4.221 4.340 0.000 0.000 0.208 135 L C 2.439 179.231 176.870 -0.130 0.000 1.071 135 L CA 1.337 55.967 54.840 -0.351 0.000 0.745 135 L CB -1.011 40.566 42.059 -0.803 0.000 0.892 135 L HN 0.351 nan 8.230 nan 0.000 0.431 136 G N -0.707 108.076 108.800 -0.029 0.000 2.469 136 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 136 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 136 G C 1.564 176.501 174.900 0.060 0.000 1.136 136 G CA 1.453 46.668 45.100 0.191 0.000 0.759 136 G HN 0.309 nan 8.290 nan 0.000 0.562 137 T N 0.346 114.899 114.554 -0.001 0.000 2.708 137 T HA -0.113 4.237 4.350 0.000 0.000 0.266 137 T C 2.462 177.153 174.700 -0.015 0.000 1.037 137 T CA 1.518 63.609 62.100 -0.016 0.000 1.146 137 T CB -0.114 68.733 68.868 -0.034 0.000 0.865 137 T HN 0.251 nan 8.240 nan 0.000 0.435 138 R N 0.940 121.426 120.500 -0.022 0.000 2.075 138 R HA 0.075 4.415 4.340 0.000 0.000 0.232 138 R C 2.178 178.475 176.300 -0.004 0.000 1.126 138 R CA 0.942 57.030 56.100 -0.020 0.000 0.963 138 R CB -1.159 29.121 30.300 -0.033 0.000 0.858 138 R HN 0.317 nan 8.270 nan 0.000 0.435 139 L N 0.211 121.450 121.223 0.027 0.000 2.012 139 L HA -0.129 4.211 4.340 0.000 0.000 0.210 139 L C 2.033 178.896 176.870 -0.010 0.000 1.073 139 L CA 2.030 56.889 54.840 0.031 0.000 0.748 139 L CB -0.481 41.641 42.059 0.106 0.000 0.891 139 L HN 0.286 nan 8.230 nan 0.000 0.431 140 M N -1.157 118.438 119.600 -0.008 0.000 2.117 140 M HA -0.216 4.264 4.480 0.000 0.000 0.262 140 M C 2.134 178.413 176.300 -0.036 0.000 1.065 140 M CA 1.784 57.066 55.300 -0.031 0.000 1.114 140 M CB -0.551 32.029 32.600 -0.032 0.000 1.361 140 M HN 0.295 nan 8.290 nan 0.000 0.408 141 E N 0.597 120.780 120.200 -0.028 0.000 2.130 141 E HA -0.201 4.149 4.350 0.000 0.000 0.196 141 E C 1.992 178.576 176.600 -0.027 0.000 0.998 141 E CA 1.214 57.598 56.400 -0.027 0.000 0.806 141 E CB -0.190 29.497 29.700 -0.022 0.000 0.738 141 E HN 0.507 nan 8.360 nan 0.000 0.459 142 L N -0.092 121.111 121.223 -0.034 0.000 2.095 142 L HA -0.083 4.257 4.340 0.000 0.000 0.204 142 L C 2.572 179.403 176.870 -0.065 0.000 1.080 142 L CA 0.809 55.622 54.840 -0.045 0.000 0.759 142 L CB -0.230 41.797 42.059 -0.053 0.000 0.914 142 L HN 0.001 nan 8.230 nan 0.000 0.439 143 R N 0.184 120.639 120.500 -0.074 0.000 2.075 143 R HA -0.080 4.260 4.340 0.000 0.000 0.232 143 R C 1.525 177.851 176.300 0.043 0.000 1.126 143 R CA 1.210 57.268 56.100 -0.069 0.000 0.963 143 R CB -0.242 30.020 30.300 -0.063 0.000 0.858 143 R HN 0.376 nan 8.270 nan 0.000 0.435 144 N N 0.803 119.510 118.700 0.012 0.000 2.449 144 N HA -0.040 4.700 4.740 0.000 0.000 0.191 144 N C -0.223 175.295 175.510 0.013 0.000 1.161 144 N CA 0.209 53.254 53.050 -0.007 0.000 0.863 144 N CB 0.108 38.521 38.487 -0.122 0.000 0.980 144 N HN 0.048 nan 8.380 nan 0.000 0.458 145 L N 1.985 123.220 121.223 0.019 0.000 2.281 145 L HA 0.215 4.555 4.340 0.000 0.000 0.285 145 L C 0.090 176.983 176.870 0.038 0.000 1.074 145 L CA 0.054 54.906 54.840 0.020 0.000 0.817 145 L CB 0.091 42.153 42.059 0.006 0.000 1.168 145 L HN 0.110 nan 8.230 nan 0.000 0.434 146 N N 3.763 122.498 118.700 0.058 0.000 2.725 146 N HA -0.343 4.397 4.740 0.000 0.000 0.251 146 N C 0.779 176.325 175.510 0.061 0.000 1.031 146 N CA 1.197 54.291 53.050 0.074 0.000 0.720 146 N CB -1.403 37.115 38.487 0.053 0.000 0.930 146 N HN 0.796 nan 8.380 nan 0.000 0.543 147 Y N -0.026 120.191 120.300 -0.138 0.000 2.181 147 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 147 Y C 1.575 177.251 175.900 -0.374 0.000 1.179 147 Y CA 2.062 59.961 58.100 -0.334 0.000 1.179 147 Y CB -0.184 37.927 38.460 -0.582 0.000 0.973 147 Y HN 0.421 nan 8.280 nan 0.000 0.519 148 Y N -1.299 119.058 120.300 0.095 0.000 2.449 148 Y HA 0.044 4.594 4.550 0.000 0.000 0.254 148 Y C 1.843 177.744 175.900 0.002 0.000 1.140 148 Y CA -0.008 58.104 58.100 0.020 0.000 1.272 148 Y CB -0.062 38.448 38.460 0.084 0.000 1.114 148 Y HN 0.031 nan 8.280 nan 0.000 0.525 149 D N 0.284 120.760 120.400 0.127 0.000 2.123 149 D HA -0.118 4.522 4.640 0.000 0.000 0.196 149 D C 0.577 176.910 176.300 0.057 0.000 0.992 149 D CA 1.337 55.389 54.000 0.086 0.000 0.833 149 D CB -0.531 40.308 40.800 0.065 0.000 0.954 149 D HN 0.107 nan 8.370 nan 0.000 0.455 150 T N 4.097 118.670 114.554 0.030 0.000 2.751 150 T HA 0.188 4.538 4.350 0.000 0.000 0.290 150 T C -2.132 172.583 174.700 0.026 0.000 0.919 150 T CA -1.171 60.946 62.100 0.028 0.000 1.136 150 T CB 1.238 70.124 68.868 0.031 0.000 0.875 150 T HN 0.072 nan 8.240 nan 0.000 0.532 151 P HA 0.106 nan 4.420 nan 0.000 0.267 151 P C 1.046 178.359 177.300 0.022 0.000 1.200 151 P CA -0.306 62.811 63.100 0.028 0.000 0.772 151 P CB 0.916 32.630 31.700 0.023 0.000 0.855 152 L N 1.213 122.448 121.223 0.021 0.000 2.081 152 L HA -0.264 4.076 4.340 0.000 0.000 0.212 152 L C 2.320 179.198 176.870 0.014 0.000 1.080 152 L CA 1.825 56.675 54.840 0.017 0.000 0.754 152 L CB -0.831 41.238 42.059 0.017 0.000 0.893 152 L HN 0.357 nan 8.230 nan 0.000 0.433 153 E N 0.041 120.246 120.200 0.009 0.000 2.058 153 E HA -0.268 4.082 4.350 0.000 0.000 0.194 153 E C 2.005 178.608 176.600 0.004 0.000 0.997 153 E CA 1.413 57.815 56.400 0.003 0.000 0.801 153 E CB -0.196 29.504 29.700 -0.000 0.000 0.746 153 E HN 0.383 nan 8.360 nan 0.000 0.450 154 E N 0.390 120.595 120.200 0.009 0.000 2.072 154 E HA -0.116 4.234 4.350 0.000 0.000 0.190 154 E C 1.835 178.447 176.600 0.020 0.000 0.982 154 E CA 0.460 56.865 56.400 0.008 0.000 0.803 154 E CB -0.272 29.437 29.700 0.015 0.000 0.755 154 E HN 0.201 nan 8.360 nan 0.000 0.453 155 L N 0.957 122.204 121.223 0.039 0.000 2.042 155 L HA -0.127 4.213 4.340 0.000 0.000 0.210 155 L C 2.127 179.038 176.870 0.069 0.000 1.076 155 L CA 1.854 56.740 54.840 0.077 0.000 0.749 155 L CB -0.420 41.670 42.059 0.052 0.000 0.893 155 L HN 0.049 nan 8.230 nan 0.000 0.432 156 R N -0.597 119.924 120.500 0.036 0.000 2.127 156 R HA -0.163 4.177 4.340 0.000 0.000 0.238 156 R C 2.212 178.515 176.300 0.004 0.000 1.134 156 R CA 1.691 57.807 56.100 0.027 0.000 0.975 156 R CB -0.257 30.051 30.300 0.013 0.000 0.865 156 R HN 0.417 nan 8.270 nan 0.000 0.447 157 K N 0.367 120.758 120.400 -0.016 0.000 2.062 157 K HA -0.120 4.200 4.320 0.000 0.000 0.205 157 K C 2.175 178.709 176.600 -0.110 0.000 1.051 157 K CA 1.188 57.444 56.287 -0.051 0.000 0.941 157 K CB 0.018 32.488 32.500 -0.049 0.000 0.719 157 K HN 0.253 nan 8.250 nan 0.000 0.440 158 Q N 0.466 120.188 119.800 -0.131 0.000 2.084 158 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 158 Q C 2.139 177.876 176.000 -0.439 0.000 0.978 158 Q CA 1.196 56.783 55.803 -0.361 0.000 0.844 158 Q CB -0.141 28.431 28.738 -0.276 0.000 0.898 158 Q HN 0.062 nan 8.270 nan 0.000 0.426 159 R N 0.554 121.007 120.500 -0.078 0.000 2.189 159 R HA -0.061 4.279 4.340 0.000 0.000 0.223 159 R C 0.904 177.211 176.300 0.011 0.000 1.092 159 R CA 1.403 57.555 56.100 0.087 0.000 0.989 159 R CB -0.604 29.807 30.300 0.185 0.000 0.876 159 R HN 0.369 nan 8.270 nan 0.000 0.457 160 G N -0.582 108.191 108.800 -0.045 0.000 2.160 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 160 G C -0.100 174.801 174.900 0.001 0.000 1.022 160 G CA 0.295 45.370 45.100 -0.040 0.000 0.741 160 G HN 0.360 nan 8.290 nan 0.000 0.508 161 V N 0.261 120.184 119.914 0.016 0.000 2.834 161 V HA 0.603 4.723 4.120 0.000 0.000 0.301 161 V C 1.149 177.248 176.094 0.009 0.000 1.066 161 V CA -0.579 61.735 62.300 0.024 0.000 1.052 161 V CB 1.396 33.240 31.823 0.034 0.000 1.021 161 V HN 0.447 nan 8.190 nan 0.000 0.480 162 R N 4.947 125.452 120.500 0.009 0.000 2.204 162 R HA 0.396 4.736 4.340 0.000 0.000 0.341 162 R C -1.224 175.081 176.300 0.008 0.000 1.035 162 R CA -0.532 55.570 56.100 0.004 0.000 0.887 162 R CB 0.929 31.231 30.300 0.002 0.000 1.114 162 R HN 0.599 nan 8.270 nan 0.000 0.473 163 V N 6.465 126.383 119.914 0.007 0.000 2.479 163 V HA -0.039 4.081 4.120 0.000 0.000 0.281 163 V C 1.417 177.523 176.094 0.021 0.000 1.031 163 V CA 0.109 62.415 62.300 0.010 0.000 1.038 163 V CB 1.029 32.852 31.823 -0.000 0.000 0.981 163 V HN 0.773 nan 8.190 nan 0.000 0.478 164 V N 2.628 122.565 119.914 0.038 0.000 3.263 164 V HA 0.354 4.474 4.120 0.000 0.000 0.248 164 V C 0.442 176.615 176.094 0.132 0.000 1.145 164 V CA 1.057 63.394 62.300 0.061 0.000 1.107 164 V CB -0.112 31.740 31.823 0.048 0.000 0.797 164 V HN 0.957 nan 8.190 nan 0.000 0.467 165 H N -0.880 118.188 119.070 -0.002 0.000 3.112 165 H HA 0.721 5.277 4.556 0.000 0.000 0.347 165 H C -1.726 173.602 175.328 0.001 0.000 1.188 165 H CA -0.615 55.432 56.048 -0.001 0.000 1.240 165 H CB 1.451 31.212 29.762 -0.002 0.000 1.920 165 H HN 0.284 nan 8.280 nan 0.000 0.535 166 L N 4.484 125.244 121.223 -0.772 0.000 2.493 166 L HA 0.452 4.793 4.340 0.000 0.000 0.265 166 L C -1.342 175.191 176.870 -0.562 0.000 0.954 166 L CA -0.649 53.895 54.840 -0.493 0.000 0.844 166 L CB 2.275 44.202 42.059 -0.220 0.000 1.302 166 L HN 0.750 nan 8.230 nan 0.000 0.405 167 Q N 1.545 121.166 119.800 -0.298 0.000 2.284 167 Q HA 0.738 5.078 4.340 0.000 0.000 0.269 167 Q C -1.750 174.218 176.000 -0.053 0.000 1.026 167 Q CA -0.748 54.973 55.803 -0.136 0.000 0.831 167 Q CB 2.477 31.207 28.738 -0.013 0.000 1.322 167 Q HN 0.468 nan 8.270 nan 0.000 0.419 168 S N 3.184 118.863 115.700 -0.035 0.000 2.737 168 S HA 0.474 4.944 4.470 0.000 0.000 0.269 168 S C -1.819 172.776 174.600 -0.008 0.000 1.150 168 S CA -0.839 57.351 58.200 -0.017 0.000 1.077 168 S CB 0.955 64.142 63.200 -0.020 0.000 1.075 168 S HN 0.811 nan 8.310 nan 0.000 0.476 169 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