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 1n1d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKVITYGTF DLLHWGHIKL LERAKQLGDY LVVAISTDEF NLQKQKKAYH DATA SEQUENCE SYEHRKLILE TIRYVDEVIP EKNWEQKKQD IIDHNIDVFV MGDDWEGKFD DATA SEQUENCE FLKDQCEVVY LPRTEGISTT KIKEEI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 K N 1.929 122.342 120.400 0.022 0.000 2.250 2 K HA 0.390 4.710 4.320 0.000 0.000 0.280 2 K C -1.208 175.428 176.600 0.059 0.000 1.098 2 K CA -0.272 56.035 56.287 0.033 0.000 0.916 2 K CB 0.698 33.217 32.500 0.031 0.000 1.209 2 K HN 0.555 nan 8.250 nan 0.000 0.461 3 K N 2.928 123.364 120.400 0.059 0.000 2.201 3 K HA 0.285 4.605 4.320 0.000 0.000 0.278 3 K C -0.666 175.990 176.600 0.093 0.000 1.027 3 K CA -0.814 55.538 56.287 0.109 0.000 0.909 3 K CB 1.849 34.397 32.500 0.080 0.000 1.062 3 K HN 0.210 nan 8.250 nan 0.000 0.465 4 V N 4.207 124.174 119.914 0.089 0.000 2.667 4 V HA 0.535 4.655 4.120 0.000 0.000 0.308 4 V C -0.227 175.865 176.094 -0.003 0.000 1.048 4 V CA -0.997 61.320 62.300 0.028 0.000 0.928 4 V CB 1.833 33.647 31.823 -0.015 0.000 1.004 4 V HN 0.726 nan 8.190 nan 0.000 0.444 5 I N 1.662 122.216 120.570 -0.027 0.000 2.865 5 I HA 0.744 4.915 4.170 0.000 0.000 0.302 5 I C -0.680 175.342 176.117 -0.158 0.000 1.140 5 I CA 0.066 61.322 61.300 -0.073 0.000 1.021 5 I CB 2.586 40.599 38.000 0.022 0.000 1.233 5 I HN 0.771 nan 8.210 nan 0.000 0.427 6 T N 3.944 118.381 114.554 -0.196 0.000 2.868 6 T HA 0.616 4.967 4.350 0.000 0.000 0.306 6 T C -1.918 172.729 174.700 -0.088 0.000 1.224 6 T CA -0.245 61.762 62.100 -0.156 0.000 1.012 6 T CB 1.022 69.820 68.868 -0.116 0.000 1.221 6 T HN 0.366 nan 8.240 nan 0.000 0.499 7 Y N 0.284 120.503 120.300 -0.134 0.000 2.499 7 Y HA 0.809 5.359 4.550 0.000 0.000 0.347 7 Y C 0.719 176.625 175.900 0.009 0.000 0.987 7 Y CA -0.302 57.769 58.100 -0.048 0.000 1.044 7 Y CB 2.615 40.993 38.460 -0.136 0.000 1.245 7 Y HN 1.068 nan 8.280 nan 0.000 0.461 8 G N -0.169 108.770 108.800 0.232 0.000 2.349 8 G HA2 0.336 4.296 3.960 0.000 0.000 0.294 8 G HA3 0.336 4.296 3.960 0.000 0.000 0.294 8 G C -0.283 174.664 174.900 0.079 0.000 1.380 8 G CA -0.449 44.655 45.100 0.005 0.000 0.811 8 G HN 0.422 nan 8.290 nan 0.000 0.519 9 T N -0.161 114.323 114.554 -0.116 0.000 2.939 9 T HA 0.183 4.533 4.350 0.000 0.000 0.254 9 T C 0.858 175.584 174.700 0.043 0.000 1.041 9 T CA 1.029 63.132 62.100 0.005 0.000 1.142 9 T CB -0.359 68.494 68.868 -0.026 0.000 0.874 9 T HN 0.836 nan 8.240 nan 0.000 0.452 10 F N 2.288 122.103 119.950 -0.226 0.000 2.773 10 F HA -0.205 4.323 4.527 0.000 0.000 0.251 10 F C 0.943 176.629 175.800 -0.191 0.000 1.020 10 F CA -0.040 57.724 58.000 -0.393 0.000 0.924 10 F CB -1.635 37.186 39.000 -0.297 0.000 0.919 10 F HN 0.185 nan 8.300 nan 0.000 0.846 11 D N 0.846 121.228 120.400 -0.030 0.000 2.267 11 D HA 0.118 4.759 4.640 0.000 0.000 0.258 11 D C 0.784 177.136 176.300 0.087 0.000 1.207 11 D CA 0.595 54.632 54.000 0.061 0.000 0.954 11 D CB 0.131 40.945 40.800 0.022 0.000 0.975 11 D HN 0.270 nan 8.370 nan 0.000 0.371 12 L N 2.230 123.473 121.223 0.034 0.000 2.462 12 L HA 0.195 4.535 4.340 0.000 0.000 0.283 12 L C -0.146 176.788 176.870 0.107 0.000 1.166 12 L CA -0.421 54.451 54.840 0.054 0.000 0.964 12 L CB -0.051 42.015 42.059 0.012 0.000 1.294 12 L HN 0.203 nan 8.230 nan 0.000 0.449 13 L N 4.251 125.565 121.223 0.151 0.000 2.525 13 L HA 0.010 4.350 4.340 0.000 0.000 0.278 13 L C 0.301 177.246 176.870 0.126 0.000 1.218 13 L CA 0.314 55.275 54.840 0.202 0.000 0.878 13 L CB -0.133 42.032 42.059 0.178 0.000 1.127 13 L HN 0.613 nan 8.230 nan 0.000 0.492 14 H N -0.164 118.949 119.070 0.072 0.000 2.960 14 H HA 0.310 4.866 4.556 0.000 0.000 0.338 14 H C 0.169 175.332 175.328 -0.274 0.000 1.261 14 H CA -1.375 54.429 56.048 -0.407 0.000 1.136 14 H CB 0.272 29.462 29.762 -0.953 0.000 1.875 14 H HN 0.432 nan 8.280 nan 0.000 0.550 15 W N 0.452 121.912 121.300 0.267 0.000 2.331 15 W HA -0.074 4.586 4.660 0.000 0.000 0.291 15 W C 1.688 178.331 176.519 0.208 0.000 1.214 15 W CA 1.274 58.723 57.345 0.174 0.000 1.228 15 W CB -1.767 27.735 29.460 0.069 0.000 1.135 15 W HN 0.767 nan 8.180 nan 0.000 0.537 16 G N 0.275 109.222 108.800 0.245 0.000 2.408 16 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 16 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 16 G C 1.209 176.265 174.900 0.260 0.000 1.150 16 G CA 1.283 46.495 45.100 0.186 0.000 0.776 16 G HN 0.405 nan 8.290 nan 0.000 0.542 17 H N -0.171 119.067 119.070 0.279 0.000 2.389 17 H HA 0.037 4.594 4.556 0.000 0.000 0.299 17 H C 2.595 178.078 175.328 0.258 0.000 1.081 17 H CA 0.564 56.735 56.048 0.205 0.000 1.345 17 H CB 0.166 29.983 29.762 0.093 0.000 1.393 17 H HN 0.180 nan 8.280 nan 0.000 0.520 18 I N 1.271 122.051 120.570 0.350 0.000 2.127 18 I HA -0.246 3.924 4.170 0.000 0.000 0.241 18 I C 2.051 178.307 176.117 0.230 0.000 1.075 18 I CA 1.345 62.822 61.300 0.296 0.000 1.334 18 I CB -0.688 37.492 38.000 0.300 0.000 1.040 18 I HN 0.256 nan 8.210 nan 0.000 0.405 19 K N 0.478 121.001 120.400 0.204 0.000 2.147 19 K HA -0.120 4.200 4.320 0.000 0.000 0.205 19 K C 2.065 178.709 176.600 0.074 0.000 1.049 19 K CA 0.723 57.081 56.287 0.118 0.000 0.936 19 K CB -0.639 31.940 32.500 0.132 0.000 0.722 19 K HN 0.285 nan 8.250 nan 0.000 0.446 20 L N 1.393 122.701 121.223 0.142 0.000 1.994 20 L HA -0.139 4.201 4.340 0.000 0.000 0.208 20 L C 2.112 179.019 176.870 0.061 0.000 1.071 20 L CA 1.528 56.446 54.840 0.131 0.000 0.745 20 L CB -0.835 41.364 42.059 0.234 0.000 0.892 20 L HN 0.123 nan 8.230 nan 0.000 0.431 21 L N -0.235 121.035 121.223 0.079 0.000 2.083 21 L HA -0.227 4.113 4.340 0.000 0.000 0.209 21 L C 2.628 179.365 176.870 -0.220 0.000 1.083 21 L CA 1.488 56.319 54.840 -0.014 0.000 0.752 21 L CB -0.566 41.528 42.059 0.059 0.000 0.899 21 L HN 0.411 nan 8.230 nan 0.000 0.433 22 E N 0.686 120.639 120.200 -0.411 0.000 2.051 22 E HA -0.229 4.121 4.350 0.000 0.000 0.192 22 E C 2.371 178.704 176.600 -0.445 0.000 0.991 22 E CA 1.212 57.064 56.400 -0.912 0.000 0.799 22 E CB 0.109 29.398 29.700 -0.684 0.000 0.748 22 E HN 0.406 nan 8.360 nan 0.000 0.449 23 R N -0.030 120.339 120.500 -0.218 0.000 2.090 23 R HA -0.035 4.305 4.340 0.000 0.000 0.228 23 R C 2.437 178.673 176.300 -0.106 0.000 1.110 23 R CA 0.898 56.924 56.100 -0.123 0.000 0.973 23 R CB -0.246 30.023 30.300 -0.051 0.000 0.869 23 R HN 0.158 nan 8.270 nan 0.000 0.440 24 A N 1.677 124.435 122.820 -0.103 0.000 1.883 24 A HA -0.251 4.069 4.320 0.000 0.000 0.217 24 A C 2.069 179.596 177.584 -0.094 0.000 1.186 24 A CA 1.770 53.753 52.037 -0.090 0.000 0.624 24 A CB -0.333 18.617 19.000 -0.084 0.000 0.822 24 A HN 0.085 nan 8.150 nan 0.000 0.444 25 K N 0.682 121.006 120.400 -0.126 0.000 2.057 25 K HA -0.183 4.137 4.320 0.000 0.000 0.207 25 K C 2.124 178.685 176.600 -0.065 0.000 1.049 25 K CA 2.016 58.247 56.287 -0.093 0.000 0.931 25 K CB -0.479 31.965 32.500 -0.093 0.000 0.714 25 K HN 0.741 nan 8.250 nan 0.000 0.440 26 Q N -0.223 119.521 119.800 -0.092 0.000 2.515 26 Q HA -0.047 4.294 4.340 0.000 0.000 0.212 26 Q C 1.132 177.114 176.000 -0.030 0.000 0.970 26 Q CA 0.515 56.287 55.803 -0.052 0.000 0.941 26 Q CB -0.045 28.655 28.738 -0.063 0.000 0.998 26 Q HN 0.149 nan 8.270 nan 0.000 0.518 27 L N 0.296 121.499 121.223 -0.034 0.000 2.599 27 L HA 0.311 4.652 4.340 0.000 0.000 0.230 27 L C 0.651 177.519 176.870 -0.003 0.000 1.141 27 L CA 0.994 55.822 54.840 -0.019 0.000 0.877 27 L CB 0.289 42.331 42.059 -0.029 0.000 1.009 27 L HN 0.393 nan 8.230 nan 0.000 0.447 28 G N -2.576 106.226 108.800 0.003 0.000 2.677 28 G HA2 0.170 4.130 3.960 0.000 0.000 0.283 28 G HA3 0.170 4.130 3.960 0.000 0.000 0.283 28 G C -0.552 174.372 174.900 0.039 0.000 1.221 28 G CA 0.023 45.138 45.100 0.025 0.000 0.851 28 G HN -0.112 nan 8.290 nan 0.000 0.504 29 D N -1.259 119.183 120.400 0.069 0.000 2.423 29 D HA 0.193 4.833 4.640 0.000 0.000 0.208 29 D C -0.698 175.703 176.300 0.168 0.000 1.068 29 D CA 0.683 54.738 54.000 0.093 0.000 0.860 29 D CB 1.462 42.312 40.800 0.082 0.000 0.992 29 D HN 0.183 nan 8.370 nan 0.000 0.504 30 Y N 0.608 120.903 120.300 -0.009 0.000 2.513 30 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 30 Y C -2.023 173.858 175.900 -0.031 0.000 1.055 30 Y CA -1.219 56.872 58.100 -0.015 0.000 1.020 30 Y CB 1.750 40.204 38.460 -0.010 0.000 1.301 30 Y HN -0.246 nan 8.280 nan 0.000 0.453 31 L N 6.499 127.548 121.223 -0.290 0.000 2.349 31 L HA 0.758 5.099 4.340 0.000 0.000 0.278 31 L C -1.771 174.903 176.870 -0.327 0.000 0.996 31 L CA -0.663 54.045 54.840 -0.220 0.000 0.825 31 L CB 1.584 43.535 42.059 -0.180 0.000 1.243 31 L HN 0.454 nan 8.230 nan 0.000 0.412 32 V N 5.680 125.481 119.914 -0.188 0.000 2.427 32 V HA 0.575 4.695 4.120 0.000 0.000 0.286 32 V C -0.351 175.573 176.094 -0.283 0.000 1.034 32 V CA -0.663 61.495 62.300 -0.236 0.000 0.893 32 V CB 1.756 33.441 31.823 -0.230 0.000 0.982 32 V HN 0.512 nan 8.190 nan 0.000 0.452 33 V N 3.869 123.598 119.914 -0.307 0.000 2.409 33 V HA 0.699 4.819 4.120 0.000 0.000 0.291 33 V C 0.316 176.207 176.094 -0.338 0.000 1.020 33 V CA -0.580 61.526 62.300 -0.324 0.000 0.848 33 V CB 1.753 33.371 31.823 -0.341 0.000 0.990 33 V HN 0.976 nan 8.190 nan 0.000 0.430 34 A N 6.310 128.846 122.820 -0.474 0.000 2.280 34 A HA 0.710 5.030 4.320 0.000 0.000 0.320 34 A C -0.454 177.033 177.584 -0.161 0.000 1.366 34 A CA -0.291 51.484 52.037 -0.437 0.000 0.938 34 A CB 0.217 18.664 19.000 -0.922 0.000 1.157 34 A HN 0.906 nan 8.150 nan 0.000 0.536 35 I N 2.748 123.328 120.570 0.016 0.000 2.353 35 I HA 0.274 4.444 4.170 0.000 0.000 0.293 35 I C 0.224 176.492 176.117 0.251 0.000 0.992 35 I CA -0.282 61.121 61.300 0.172 0.000 1.268 35 I CB 1.286 39.376 38.000 0.150 0.000 1.387 35 I HN 0.571 nan 8.210 nan 0.000 0.478 36 S N 5.264 121.112 115.700 0.246 0.000 2.575 36 S HA 0.015 4.485 4.470 0.000 0.000 0.295 36 S C 0.367 175.115 174.600 0.246 0.000 1.267 36 S CA -0.145 58.227 58.200 0.287 0.000 1.074 36 S CB -0.043 63.346 63.200 0.316 0.000 0.829 36 S HN 0.785 nan 8.310 nan 0.000 0.497 37 T N 0.591 115.203 114.554 0.097 0.000 2.860 37 T HA 0.146 4.496 4.350 0.000 0.000 0.299 37 T C 0.718 175.464 174.700 0.076 0.000 1.045 37 T CA -0.758 61.301 62.100 -0.068 0.000 1.071 37 T CB 0.491 69.225 68.868 -0.222 0.000 0.985 37 T HN 0.488 nan 8.240 nan 0.000 0.537 38 D N 1.018 121.458 120.400 0.067 0.000 2.218 38 D HA -0.096 4.545 4.640 0.000 0.000 0.204 38 D C 1.827 178.148 176.300 0.035 0.000 0.976 38 D CA 1.289 55.326 54.000 0.062 0.000 0.853 38 D CB 0.051 40.884 40.800 0.056 0.000 0.939 38 D HN 0.735 nan 8.370 nan 0.000 0.481 39 E N 0.225 120.442 120.200 0.028 0.000 2.072 39 E HA -0.122 4.228 4.350 0.000 0.000 0.191 39 E C 1.727 178.366 176.600 0.066 0.000 0.985 39 E CA 0.439 56.859 56.400 0.034 0.000 0.801 39 E CB -0.348 29.366 29.700 0.023 0.000 0.750 39 E HN 0.229 nan 8.360 nan 0.000 0.452 40 F N 1.536 121.441 119.950 -0.074 0.000 2.325 40 F HA -0.009 4.518 4.527 0.001 0.000 0.299 40 F C 1.708 177.462 175.800 -0.078 0.000 1.090 40 F CA 1.063 58.998 58.000 -0.108 0.000 1.392 40 F CB -0.200 38.697 39.000 -0.172 0.000 1.053 40 F HN -0.012 nan 8.300 nan 0.000 0.521 41 N N 0.339 118.959 118.700 -0.133 0.000 2.166 41 N HA -0.194 4.546 4.740 0.000 0.000 0.186 41 N C 2.155 177.566 175.510 -0.165 0.000 1.019 41 N CA 0.952 53.901 53.050 -0.169 0.000 0.856 41 N CB -0.158 38.316 38.487 -0.021 0.000 0.993 41 N HN 0.370 nan 8.380 nan 0.000 0.426 42 L N 1.173 122.339 121.223 -0.094 0.000 2.042 42 L HA -0.202 4.138 4.340 0.000 0.000 0.210 42 L C 2.444 179.269 176.870 -0.075 0.000 1.076 42 L CA 1.134 55.943 54.840 -0.052 0.000 0.749 42 L CB -0.291 41.760 42.059 -0.013 0.000 0.893 42 L HN 0.314 nan 8.230 nan 0.000 0.432 43 Q N 0.157 119.871 119.800 -0.142 0.000 2.181 43 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 43 Q C 1.538 177.478 176.000 -0.101 0.000 0.980 43 Q CA 1.365 57.103 55.803 -0.109 0.000 0.862 43 Q CB -0.144 28.497 28.738 -0.162 0.000 0.905 43 Q HN 0.523 nan 8.270 nan 0.000 0.429 44 K N 0.781 121.040 120.400 -0.235 0.000 2.469 44 K HA 0.077 4.397 4.320 0.000 0.000 0.201 44 K C -0.240 176.352 176.600 -0.013 0.000 1.028 44 K CA -0.123 56.115 56.287 -0.082 0.000 1.170 44 K CB 0.313 32.716 32.500 -0.162 0.000 0.874 44 K HN 0.167 nan 8.250 nan 0.000 0.507 45 Q N 0.530 120.319 119.800 -0.018 0.000 2.453 45 Q HA -0.219 4.121 4.340 0.000 0.000 0.294 45 Q C -0.929 175.071 176.000 0.001 0.000 1.295 45 Q CA 1.037 56.841 55.803 0.002 0.000 0.853 45 Q CB -1.350 27.400 28.738 0.020 0.000 1.193 45 Q HN 0.315 nan 8.270 nan 0.000 0.461 46 K N 0.373 120.765 120.400 -0.013 0.000 2.482 46 K HA 0.627 4.947 4.320 0.000 0.000 0.257 46 K C -0.754 175.848 176.600 0.003 0.000 0.969 46 K CA -0.887 55.400 56.287 0.000 0.000 0.842 46 K CB 2.208 34.710 32.500 0.003 0.000 1.359 46 K HN -0.011 nan 8.250 nan 0.000 0.441 47 K N 1.437 121.849 120.400 0.020 0.000 2.613 47 K HA 0.431 4.752 4.320 0.000 0.000 0.248 47 K C -1.281 175.348 176.600 0.047 0.000 0.959 47 K CA -0.414 55.892 56.287 0.031 0.000 0.855 47 K CB 1.672 34.193 32.500 0.035 0.000 1.143 47 K HN 0.769 nan 8.250 nan 0.000 0.437 48 A N 2.871 125.721 122.820 0.051 0.000 2.351 48 A HA 0.099 4.419 4.320 0.000 0.000 0.257 48 A C 0.263 177.894 177.584 0.078 0.000 1.087 48 A CA -0.210 51.864 52.037 0.062 0.000 0.798 48 A CB 0.170 19.211 19.000 0.068 0.000 1.033 48 A HN 0.900 nan 8.150 nan 0.000 0.488 49 Y N 0.998 121.256 120.300 -0.070 0.000 2.395 49 Y HA -0.016 4.535 4.550 0.000 0.000 0.293 49 Y C 0.819 176.732 175.900 0.022 0.000 1.123 49 Y CA 1.439 59.491 58.100 -0.080 0.000 1.227 49 Y CB -0.261 38.080 38.460 -0.199 0.000 1.012 49 Y HN 0.731 nan 8.280 nan 0.000 0.552 50 H N -0.062 119.012 119.070 0.007 0.000 2.467 50 H HA 0.336 4.892 4.556 0.000 0.000 0.326 50 H C 0.462 175.789 175.328 -0.001 0.000 1.094 50 H CA -0.529 55.506 56.048 -0.022 0.000 1.253 50 H CB 0.996 30.796 29.762 0.064 0.000 1.439 50 H HN 0.121 nan 8.280 nan 0.000 0.479 51 S N 2.290 118.062 115.700 0.119 0.000 2.576 51 S HA -0.134 4.336 4.470 0.000 0.000 0.272 51 S C 1.297 175.918 174.600 0.035 0.000 1.352 51 S CA -0.480 57.740 58.200 0.033 0.000 1.021 51 S CB 0.569 63.713 63.200 -0.094 0.000 0.887 51 S HN 0.737 nan 8.310 nan 0.000 0.542 52 Y N 1.699 121.976 120.300 -0.038 0.000 2.114 52 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 52 Y C 2.268 178.132 175.900 -0.061 0.000 1.165 52 Y CA 2.426 60.510 58.100 -0.027 0.000 1.148 52 Y CB -0.484 37.958 38.460 -0.029 0.000 0.972 52 Y HN 0.759 nan 8.280 nan 0.000 0.504 53 E N -0.307 119.747 120.200 -0.244 0.000 2.118 53 E HA -0.253 4.097 4.350 0.000 0.000 0.195 53 E C 2.031 178.446 176.600 -0.308 0.000 0.992 53 E CA 2.140 58.337 56.400 -0.338 0.000 0.804 53 E CB -0.665 28.858 29.700 -0.295 0.000 0.741 53 E HN 0.785 nan 8.360 nan 0.000 0.458 54 H N -0.341 118.628 119.070 -0.168 0.000 2.448 54 H HA 0.161 4.718 4.556 0.000 0.000 0.292 54 H C 2.244 177.455 175.328 -0.194 0.000 1.035 54 H CA 0.341 56.283 56.048 -0.176 0.000 1.349 54 H CB 0.258 29.918 29.762 -0.170 0.000 1.425 54 H HN -0.025 nan 8.280 nan 0.000 0.539 55 R N 0.805 121.269 120.500 -0.061 0.000 2.115 55 R HA -0.095 4.245 4.340 0.000 0.000 0.230 55 R C 2.169 178.368 176.300 -0.169 0.000 1.111 55 R CA 1.040 57.105 56.100 -0.057 0.000 0.976 55 R CB 0.055 30.359 30.300 0.006 0.000 0.870 55 R HN 0.238 nan 8.270 nan 0.000 0.445 56 K N 0.829 121.035 120.400 -0.323 0.000 2.062 56 K HA -0.073 4.248 4.320 0.000 0.000 0.205 56 K C 2.051 178.523 176.600 -0.215 0.000 1.051 56 K CA 0.683 56.763 56.287 -0.346 0.000 0.941 56 K CB -0.017 32.141 32.500 -0.570 0.000 0.719 56 K HN 0.058 nan 8.250 nan 0.000 0.440 57 L N 1.911 123.036 121.223 -0.164 0.000 2.012 57 L HA -0.181 4.160 4.340 0.000 0.000 0.210 57 L C 2.122 178.928 176.870 -0.106 0.000 1.073 57 L CA 1.716 56.494 54.840 -0.103 0.000 0.748 57 L CB -0.654 41.382 42.059 -0.039 0.000 0.891 57 L HN 0.410 nan 8.230 nan 0.000 0.431 58 I N -1.146 119.359 120.570 -0.109 0.000 2.286 58 I HA -0.282 3.888 4.170 0.000 0.000 0.245 58 I C 2.405 178.452 176.117 -0.117 0.000 1.104 58 I CA 0.701 61.940 61.300 -0.102 0.000 1.397 58 I CB 0.011 37.958 38.000 -0.089 0.000 1.072 58 I HN 0.213 nan 8.210 nan 0.000 0.417 59 L N 1.108 122.243 121.223 -0.146 0.000 2.043 59 L HA -0.260 4.080 4.340 0.000 0.000 0.212 59 L C 2.317 179.075 176.870 -0.185 0.000 1.075 59 L CA 2.030 56.752 54.840 -0.195 0.000 0.752 59 L CB -1.231 40.669 42.059 -0.263 0.000 0.891 59 L HN 0.393 nan 8.230 nan 0.000 0.432 60 E N -1.207 118.894 120.200 -0.165 0.000 2.331 60 E HA -0.187 4.163 4.350 0.000 0.000 0.199 60 E C 1.711 178.233 176.600 -0.130 0.000 1.008 60 E CA 1.455 57.767 56.400 -0.147 0.000 0.843 60 E CB 0.047 29.672 29.700 -0.123 0.000 0.761 60 E HN 0.641 nan 8.360 nan 0.000 0.507 61 T N -1.773 112.707 114.554 -0.123 0.000 3.044 61 T HA 0.143 4.493 4.350 0.000 0.000 0.250 61 T C 0.879 175.500 174.700 -0.131 0.000 1.081 61 T CA -0.271 61.762 62.100 -0.112 0.000 1.040 61 T CB -0.033 68.780 68.868 -0.093 0.000 0.962 61 T HN -0.068 nan 8.240 nan 0.000 0.506 62 I N 3.648 124.130 120.570 -0.148 0.000 2.598 62 I HA 0.122 4.292 4.170 0.000 0.000 0.284 62 I C 2.009 177.990 176.117 -0.227 0.000 1.140 62 I CA -0.469 60.720 61.300 -0.184 0.000 1.420 62 I CB 0.936 38.847 38.000 -0.148 0.000 1.387 62 I HN 0.323 nan 8.210 nan 0.000 0.553 63 R N 5.488 125.790 120.500 -0.330 0.000 2.249 63 R HA -0.182 4.158 4.340 0.000 0.000 0.230 63 R C 0.943 177.108 176.300 -0.225 0.000 1.121 63 R CA 1.592 57.511 56.100 -0.301 0.000 0.997 63 R CB -0.467 29.631 30.300 -0.337 0.000 0.867 63 R HN 0.657 nan 8.270 nan 0.000 0.465 64 Y N 0.904 121.147 120.300 -0.095 0.000 2.475 64 Y HA 0.124 4.675 4.550 0.000 0.000 0.289 64 Y C 0.772 176.571 175.900 -0.168 0.000 1.121 64 Y CA -0.543 57.492 58.100 -0.108 0.000 1.257 64 Y CB 0.655 39.062 38.460 -0.087 0.000 1.026 64 Y HN -0.151 nan 8.280 nan 0.000 0.555 65 V N 1.916 121.789 119.914 -0.069 0.000 2.406 65 V HA -0.013 4.108 4.120 0.000 0.000 0.272 65 V C 0.184 176.129 176.094 -0.249 0.000 1.043 65 V CA -0.260 61.930 62.300 -0.185 0.000 0.915 65 V CB 1.261 32.958 31.823 -0.210 0.000 0.988 65 V HN 0.324 nan 8.190 nan 0.000 0.466 66 D N 3.121 123.280 120.400 -0.402 0.000 2.301 66 D HA 0.093 4.733 4.640 0.000 0.000 0.206 66 D C 0.650 176.712 176.300 -0.396 0.000 0.979 66 D CA 0.622 54.305 54.000 -0.527 0.000 0.874 66 D CB 1.323 41.382 40.800 -1.235 0.000 0.968 66 D HN 0.731 nan 8.370 nan 0.000 0.510 67 E N 0.266 120.253 120.200 -0.354 0.000 2.375 67 E HA 0.340 4.690 4.350 0.000 0.000 0.280 67 E C -1.958 174.526 176.600 -0.193 0.000 0.972 67 E CA -0.516 55.773 56.400 -0.184 0.000 0.782 67 E CB 2.468 32.139 29.700 -0.047 0.000 1.229 67 E HN -0.297 nan 8.360 nan 0.000 0.439 68 V N 4.758 124.586 119.914 -0.143 0.000 2.588 68 V HA 0.563 4.683 4.120 0.000 0.000 0.304 68 V C -0.023 176.021 176.094 -0.084 0.000 1.042 68 V CA -0.573 61.638 62.300 -0.147 0.000 0.877 68 V CB 1.263 32.995 31.823 -0.152 0.000 0.996 68 V HN 0.626 nan 8.190 nan 0.000 0.425 69 I N 2.538 123.050 120.570 -0.095 0.000 3.002 69 I HA 0.831 5.001 4.170 0.000 0.000 0.310 69 I C -2.934 173.202 176.117 0.030 0.000 1.087 69 I CA -2.936 58.348 61.300 -0.027 0.000 1.017 69 I CB 2.736 40.690 38.000 -0.076 0.000 1.226 69 I HN 0.355 nan 8.210 nan 0.000 0.443 70 P HA 0.258 nan 4.420 nan 0.000 0.284 70 P C -1.413 175.833 177.300 -0.090 0.000 1.253 70 P CA -0.173 62.914 63.100 -0.022 0.000 0.800 70 P CB 0.787 32.361 31.700 -0.211 0.000 0.961 71 E N 2.349 122.495 120.200 -0.091 0.000 2.101 71 E HA 0.148 4.498 4.350 0.000 0.000 0.260 71 E C -0.002 176.410 176.600 -0.313 0.000 0.897 71 E CA -0.392 55.909 56.400 -0.165 0.000 0.744 71 E CB 0.456 30.124 29.700 -0.053 0.000 1.140 71 E HN 0.270 nan 8.360 nan 0.000 0.419 72 K N 2.669 122.845 120.400 -0.374 0.000 2.334 72 K HA 0.104 4.424 4.320 0.000 0.000 0.195 72 K C 0.136 176.427 176.600 -0.515 0.000 1.045 72 K CA 0.294 56.392 56.287 -0.315 0.000 1.004 72 K CB 0.196 32.583 32.500 -0.187 0.000 0.837 72 K HN 0.460 nan 8.250 nan 0.000 0.510 73 N N -2.131 116.053 118.700 -0.861 0.000 3.364 73 N HA 0.116 4.856 4.740 0.000 0.000 0.294 73 N C -0.490 174.498 175.510 -0.870 0.000 1.562 73 N CA -0.918 51.641 53.050 -0.819 0.000 0.862 73 N CB -0.264 38.109 38.487 -0.191 0.000 1.691 73 N HN -0.108 nan 8.380 nan 0.000 0.572 74 W N -0.865 120.339 121.300 -0.160 0.000 2.480 74 W HA 0.222 4.882 4.660 0.000 0.000 0.299 74 W C 2.081 178.567 176.519 -0.054 0.000 1.187 74 W CA 0.730 58.059 57.345 -0.027 0.000 1.347 74 W CB -0.130 29.423 29.460 0.155 0.000 1.121 74 W HN 0.722 nan 8.180 nan 0.000 0.533 75 E N 1.472 121.784 120.200 0.188 0.000 2.130 75 E HA -0.323 4.027 4.350 0.000 0.000 0.196 75 E C 2.139 178.760 176.600 0.035 0.000 0.998 75 E CA 2.300 58.749 56.400 0.082 0.000 0.806 75 E CB -0.498 29.234 29.700 0.052 0.000 0.738 75 E HN 0.499 nan 8.360 nan 0.000 0.459 76 Q N 0.367 120.167 119.800 0.001 0.000 2.248 76 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 76 Q C 1.818 177.851 176.000 0.054 0.000 0.984 76 Q CA 1.669 57.481 55.803 0.014 0.000 0.875 76 Q CB -0.350 28.385 28.738 -0.006 0.000 0.910 76 Q HN 0.186 nan 8.270 nan 0.000 0.433 77 K N 1.447 121.861 120.400 0.023 0.000 2.127 77 K HA -0.241 4.079 4.320 0.000 0.000 0.208 77 K C 2.081 178.718 176.600 0.061 0.000 1.047 77 K CA 2.247 58.537 56.287 0.005 0.000 0.927 77 K CB -0.198 32.200 32.500 -0.171 0.000 0.716 77 K HN 0.531 nan 8.250 nan 0.000 0.450 78 K N 0.726 121.166 120.400 0.068 0.000 1.971 78 K HA -0.272 4.048 4.320 0.000 0.000 0.221 78 K C 2.268 178.903 176.600 0.058 0.000 1.050 78 K CA 1.640 57.965 56.287 0.063 0.000 0.967 78 K CB -0.436 32.087 32.500 0.037 0.000 0.733 78 K HN -0.129 nan 8.250 nan 0.000 0.445 79 Q N 1.107 120.936 119.800 0.049 0.000 2.226 79 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 79 Q C 1.427 177.467 176.000 0.067 0.000 0.975 79 Q CA 1.813 57.641 55.803 0.041 0.000 0.866 79 Q CB -0.316 28.436 28.738 0.023 0.000 0.915 79 Q HN 0.405 nan 8.270 nan 0.000 0.440 80 D N -0.499 119.973 120.400 0.120 0.000 2.097 80 D HA -0.147 4.493 4.640 0.000 0.000 0.195 80 D C 1.586 178.018 176.300 0.220 0.000 0.989 80 D CA 0.939 55.068 54.000 0.216 0.000 0.827 80 D CB -0.079 40.889 40.800 0.279 0.000 0.966 80 D HN 0.262 nan 8.370 nan 0.000 0.456 81 I N 0.816 121.484 120.570 0.162 0.000 2.286 81 I HA -0.197 3.973 4.170 0.000 0.000 0.248 81 I C 2.416 178.591 176.117 0.097 0.000 1.115 81 I CA 0.798 62.181 61.300 0.137 0.000 1.392 81 I CB -0.805 37.252 38.000 0.095 0.000 1.065 81 I HN 0.081 nan 8.210 nan 0.000 0.418 82 I N 0.579 121.187 120.570 0.062 0.000 2.162 82 I HA -0.251 3.920 4.170 0.000 0.000 0.238 82 I C 2.180 178.291 176.117 -0.010 0.000 1.076 82 I CA 1.235 62.550 61.300 0.025 0.000 1.353 82 I CB -0.474 37.533 38.000 0.012 0.000 1.063 82 I HN 0.158 nan 8.210 nan 0.000 0.408 83 D N 0.106 120.478 120.400 -0.046 0.000 2.149 83 D HA -0.196 4.444 4.640 0.000 0.000 0.198 83 D C 1.745 177.880 176.300 -0.275 0.000 0.990 83 D CA 1.450 55.346 54.000 -0.173 0.000 0.839 83 D CB -0.377 40.278 40.800 -0.243 0.000 0.948 83 D HN 0.458 nan 8.370 nan 0.000 0.460 84 H N 0.569 119.647 119.070 0.013 0.000 2.517 84 H HA 0.104 4.660 4.556 0.000 0.000 0.282 84 H C 0.117 175.445 175.328 -0.000 0.000 1.023 84 H CA -0.095 55.959 56.048 0.009 0.000 1.169 84 H CB 0.035 29.815 29.762 0.030 0.000 1.454 84 H HN 0.075 nan 8.280 nan 0.000 0.556 85 N N 1.219 119.957 118.700 0.064 0.000 2.699 85 N HA -0.178 4.562 4.740 0.000 0.000 0.256 85 N C -0.290 175.257 175.510 0.063 0.000 0.993 85 N CA 0.442 53.515 53.050 0.039 0.000 0.759 85 N CB -1.050 37.437 38.487 -0.000 0.000 0.906 85 N HN 0.321 nan 8.380 nan 0.000 0.541 86 I N 0.798 121.426 120.570 0.097 0.000 2.529 86 I HA 0.056 4.227 4.170 0.000 0.000 0.284 86 I C 1.539 177.703 176.117 0.078 0.000 1.082 86 I CA 0.167 61.528 61.300 0.101 0.000 1.406 86 I CB 0.856 38.939 38.000 0.138 0.000 1.405 86 I HN 0.105 nan 8.210 nan 0.000 0.548 87 D N 4.223 124.663 120.400 0.068 0.000 2.422 87 D HA 0.100 4.740 4.640 0.000 0.000 0.218 87 D C 0.059 176.395 176.300 0.061 0.000 1.047 87 D CA 0.877 54.910 54.000 0.054 0.000 0.885 87 D CB 1.299 42.123 40.800 0.040 0.000 1.035 87 D HN 0.205 nan 8.370 nan 0.000 0.502 88 V N 1.624 121.579 119.914 0.068 0.000 2.577 88 V HA 0.310 4.431 4.120 0.000 0.000 0.303 88 V C -1.121 175.025 176.094 0.086 0.000 1.042 88 V CA -0.996 61.341 62.300 0.062 0.000 0.872 88 V CB 2.383 34.220 31.823 0.023 0.000 0.998 88 V HN -0.045 nan 8.190 nan 0.000 0.423 89 F N 6.757 126.677 119.950 -0.050 0.000 2.426 89 F HA 0.808 5.336 4.527 0.000 0.000 0.348 89 F C -0.303 175.422 175.800 -0.125 0.000 1.124 89 F CA -0.584 57.374 58.000 -0.071 0.000 1.008 89 F CB 1.540 40.477 39.000 -0.104 0.000 1.139 89 F HN 0.413 nan 8.300 nan 0.000 0.452 90 V N 5.234 124.649 119.914 -0.831 0.000 2.876 90 V HA 0.759 4.880 4.120 0.000 0.000 0.312 90 V C -0.988 174.726 176.094 -0.633 0.000 1.085 90 V CA -0.832 61.102 62.300 -0.610 0.000 0.945 90 V CB 1.975 33.635 31.823 -0.270 0.000 1.017 90 V HN 0.836 nan 8.190 nan 0.000 0.428 91 M N 2.092 121.508 119.600 -0.308 0.000 2.622 91 M HA 0.596 5.076 4.480 0.000 0.000 0.276 91 M C 0.281 176.726 176.300 0.242 0.000 1.265 91 M CA -0.019 55.283 55.300 0.003 0.000 0.850 91 M CB 2.070 34.786 32.600 0.194 0.000 1.720 91 M HN 1.113 nan 8.290 nan 0.000 0.465 92 G N 0.703 109.695 108.800 0.321 0.000 2.491 92 G HA2 0.242 4.202 3.960 0.000 0.000 0.242 92 G HA3 0.242 4.202 3.960 0.000 0.000 0.242 92 G C 0.438 175.581 174.900 0.404 0.000 1.266 92 G CA -0.213 45.077 45.100 0.316 0.000 0.844 92 G HN 0.850 nan 8.290 nan 0.000 0.571 93 D N 0.603 121.174 120.400 0.285 0.000 2.390 93 D HA -0.127 4.514 4.640 0.000 0.000 0.235 93 D C 1.132 177.483 176.300 0.085 0.000 1.040 93 D CA 0.787 54.912 54.000 0.209 0.000 0.923 93 D CB 0.028 40.909 40.800 0.135 0.000 0.886 93 D HN 0.501 nan 8.370 nan 0.000 0.532 94 D N -1.087 119.372 120.400 0.099 0.000 2.349 94 D HA -0.129 4.511 4.640 0.000 0.000 0.224 94 D C 0.678 176.848 176.300 -0.217 0.000 1.029 94 D CA -0.073 53.877 54.000 -0.084 0.000 0.879 94 D CB -0.699 40.027 40.800 -0.123 0.000 0.906 94 D HN 0.398 nan 8.370 nan 0.000 0.528 95 W N 1.527 122.865 121.300 0.064 0.000 3.005 95 W HA 0.225 4.886 4.660 0.000 0.000 0.374 95 W C 0.510 176.921 176.519 -0.180 0.000 1.076 95 W CA -0.746 56.644 57.345 0.075 0.000 1.794 95 W CB 0.524 30.214 29.460 0.383 0.000 1.113 95 W HN -0.166 nan 8.180 nan 0.000 0.584 96 E N 0.285 120.286 120.200 -0.331 0.000 2.502 96 E HA 0.187 4.537 4.350 0.000 0.000 0.261 96 E C 1.525 177.724 176.600 -0.669 0.000 0.974 96 E CA 1.615 57.342 56.400 -1.123 0.000 0.936 96 E CB 0.374 29.695 29.700 -0.631 0.000 0.926 96 E HN 0.329 nan 8.360 nan 0.000 0.459 97 G N 4.375 112.767 108.800 -0.680 0.000 2.347 97 G HA2 -0.382 3.578 3.960 0.000 0.000 0.247 97 G HA3 -0.382 3.578 3.960 0.000 0.000 0.247 97 G C 1.029 175.870 174.900 -0.099 0.000 1.037 97 G CA 0.634 45.616 45.100 -0.196 0.000 0.622 97 G HN 0.580 nan 8.290 nan 0.000 0.521 98 K N -0.032 120.259 120.400 -0.181 0.000 2.209 98 K HA 0.215 4.535 4.320 0.000 0.000 0.204 98 K C 1.229 177.517 176.600 -0.520 0.000 1.048 98 K CA 1.349 57.419 56.287 -0.361 0.000 0.940 98 K CB -0.300 31.895 32.500 -0.509 0.000 0.729 98 K HN 0.576 nan 8.250 nan 0.000 0.451 99 F N -0.742 119.268 119.950 0.100 0.000 2.814 99 F HA 0.191 4.718 4.527 0.000 0.000 0.326 99 F C 0.332 175.764 175.800 -0.613 0.000 1.159 99 F CA -0.649 57.038 58.000 -0.521 0.000 1.234 99 F CB 0.634 39.340 39.000 -0.490 0.000 1.016 99 F HN -0.163 nan 8.300 nan 0.000 0.510 100 D N 0.639 121.002 120.400 -0.061 0.000 2.351 100 D HA -0.163 4.478 4.640 0.000 0.000 0.216 100 D C 2.036 178.307 176.300 -0.048 0.000 0.968 100 D CA 1.139 55.148 54.000 0.014 0.000 0.899 100 D CB -0.305 40.562 40.800 0.112 0.000 0.907 100 D HN 0.428 nan 8.370 nan 0.000 0.514 101 F N -0.608 119.380 119.950 0.064 0.000 2.546 101 F HA 0.066 4.594 4.527 0.000 0.000 0.298 101 F C 1.406 177.201 175.800 -0.008 0.000 1.120 101 F CA 0.389 58.403 58.000 0.024 0.000 1.456 101 F CB -0.978 38.032 39.000 0.018 0.000 1.088 101 F HN -0.080 nan 8.300 nan 0.000 0.572 102 L N 0.398 121.471 121.223 -0.250 0.000 2.599 102 L HA 0.058 4.399 4.340 0.000 0.000 0.230 102 L C 2.001 178.837 176.870 -0.056 0.000 1.141 102 L CA 0.411 55.159 54.840 -0.154 0.000 0.877 102 L CB -0.618 41.150 42.059 -0.485 0.000 1.009 102 L HN 0.140 nan 8.230 nan 0.000 0.447 103 K N 0.495 120.887 120.400 -0.014 0.000 2.362 103 K HA -0.142 4.178 4.320 0.000 0.000 0.200 103 K C 1.364 177.986 176.600 0.035 0.000 1.046 103 K CA 1.154 57.452 56.287 0.019 0.000 0.952 103 K CB -0.048 32.474 32.500 0.038 0.000 0.753 103 K HN 0.444 nan 8.250 nan 0.000 0.466 104 D N 0.064 120.493 120.400 0.049 0.000 2.363 104 D HA -0.138 4.502 4.640 0.000 0.000 0.220 104 D C 1.407 177.730 176.300 0.038 0.000 0.994 104 D CA 0.854 54.882 54.000 0.046 0.000 0.890 104 D CB 0.217 41.050 40.800 0.055 0.000 0.906 104 D HN 0.240 nan 8.370 nan 0.000 0.530 105 Q N -0.765 119.056 119.800 0.035 0.000 2.548 105 Q HA 0.197 4.537 4.340 0.000 0.000 0.230 105 Q C 0.825 176.844 176.000 0.032 0.000 0.899 105 Q CA 0.784 56.607 55.803 0.032 0.000 0.936 105 Q CB 1.366 30.125 28.738 0.034 0.000 1.114 105 Q HN 0.493 nan 8.270 nan 0.000 0.606 106 C N -1.506 117.811 119.300 0.029 0.000 3.316 106 C HA 0.539 5.000 4.460 0.000 0.000 0.360 106 C C -0.784 174.230 174.990 0.040 0.000 1.560 106 C CA -1.182 57.860 59.018 0.040 0.000 1.229 106 C CB 1.016 28.793 27.740 0.061 0.000 1.823 106 C HN 0.204 nan 8.230 nan 0.000 0.440 107 E N 0.416 120.646 120.200 0.049 0.000 2.373 107 E HA 0.479 4.829 4.350 0.000 0.000 0.267 107 E C -0.972 175.664 176.600 0.061 0.000 1.032 107 E CA -0.134 56.294 56.400 0.046 0.000 0.889 107 E CB 1.268 30.991 29.700 0.038 0.000 0.984 107 E HN 0.475 nan 8.360 nan 0.000 0.425 108 V N 4.208 124.147 119.914 0.042 0.000 2.350 108 V HA 0.248 4.368 4.120 0.000 0.000 0.285 108 V C -0.289 175.759 176.094 -0.077 0.000 1.014 108 V CA -0.658 61.658 62.300 0.027 0.000 0.831 108 V CB 1.418 33.252 31.823 0.019 0.000 1.000 108 V HN 0.366 nan 8.190 nan 0.000 0.433 109 V N 5.152 124.958 119.914 -0.180 0.000 2.715 109 V HA 0.562 4.682 4.120 0.000 0.000 0.310 109 V C -1.232 174.654 176.094 -0.345 0.000 1.054 109 V CA -0.862 61.340 62.300 -0.164 0.000 0.928 109 V CB 2.185 33.969 31.823 -0.066 0.000 1.007 109 V HN 0.750 nan 8.190 nan 0.000 0.437 110 Y N 3.691 124.049 120.300 0.098 0.000 2.326 110 Y HA 0.603 5.154 4.550 0.000 0.000 0.329 110 Y C -0.106 175.843 175.900 0.082 0.000 0.973 110 Y CA -0.569 57.597 58.100 0.111 0.000 1.162 110 Y CB 1.586 40.129 38.460 0.139 0.000 1.147 110 Y HN 0.412 nan 8.280 nan 0.000 0.456 111 L N 5.867 127.204 121.223 0.191 0.000 2.312 111 L HA 0.451 4.791 4.340 0.000 0.000 0.281 111 L C -2.351 174.605 176.870 0.143 0.000 1.070 111 L CA -2.185 52.734 54.840 0.132 0.000 0.805 111 L CB 0.955 43.065 42.059 0.084 0.000 1.174 111 L HN 0.324 nan 8.230 nan 0.000 0.434 112 P HA -0.002 nan 4.420 nan 0.000 0.262 112 P C -0.790 176.568 177.300 0.096 0.000 1.199 112 P CA -0.049 63.106 63.100 0.093 0.000 0.763 112 P CB 0.283 32.024 31.700 0.069 0.000 0.790 113 R N 1.552 122.111 120.500 0.099 0.000 2.801 113 R HA 0.336 4.677 4.340 0.000 0.000 0.273 113 R C -0.460 175.886 176.300 0.076 0.000 1.080 113 R CA -0.400 55.761 56.100 0.101 0.000 1.197 113 R CB -0.474 29.883 30.300 0.095 0.000 1.109 113 R HN 0.218 nan 8.270 nan 0.000 0.535 114 T N 2.151 116.750 114.554 0.075 0.000 2.729 114 T HA 0.089 4.439 4.350 0.000 0.000 0.296 114 T C -0.442 174.276 174.700 0.030 0.000 0.928 114 T CA -0.445 61.693 62.100 0.062 0.000 1.045 114 T CB 0.616 69.529 68.868 0.075 0.000 0.902 114 T HN 0.392 nan 8.240 nan 0.000 0.500 115 E N 1.770 121.992 120.200 0.036 0.000 2.313 115 E HA 0.422 4.772 4.350 0.000 0.000 0.276 115 E C 1.200 177.819 176.600 0.032 0.000 1.031 115 E CA 0.101 56.514 56.400 0.022 0.000 0.857 115 E CB 1.240 30.953 29.700 0.022 0.000 1.040 115 E HN 0.979 nan 8.360 nan 0.000 0.408 116 G N 1.722 110.530 108.800 0.013 0.000 2.168 116 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 116 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 116 G C -0.060 174.846 174.900 0.011 0.000 0.997 116 G CA 0.073 45.196 45.100 0.038 0.000 0.658 116 G HN 0.439 nan 8.290 nan 0.000 0.513 117 I N -0.705 119.795 120.570 -0.116 0.000 2.961 117 I HA 0.794 4.964 4.170 0.000 0.000 0.303 117 I C -0.863 175.033 176.117 -0.368 0.000 1.505 117 I CA 0.190 61.279 61.300 -0.352 0.000 0.964 117 I CB 1.829 39.361 38.000 -0.778 0.000 1.348 117 I HN 0.810 nan 8.210 nan 0.000 0.508 118 S N 1.259 116.721 115.700 -0.396 0.000 2.712 118 S HA 0.281 4.751 4.470 0.000 0.000 0.279 118 S C 0.336 174.964 174.600 0.047 0.000 1.025 118 S CA 0.137 58.309 58.200 -0.048 0.000 0.861 118 S CB 0.623 63.812 63.200 -0.018 0.000 1.091 118 S HN 0.802 nan 8.310 nan 0.000 0.457 119 T N 2.113 116.767 114.554 0.167 0.000 2.760 119 T HA -0.117 4.233 4.350 0.000 0.000 0.269 119 T C 1.765 176.492 174.700 0.045 0.000 1.047 119 T CA 2.432 64.601 62.100 0.115 0.000 1.139 119 T CB -0.549 68.383 68.868 0.107 0.000 0.855 119 T HN 0.703 nan 8.240 nan 0.000 0.471 120 T N 1.210 115.779 114.554 0.026 0.000 2.857 120 T HA -0.016 4.334 4.350 0.000 0.000 0.266 120 T C 1.860 176.554 174.700 -0.011 0.000 1.048 120 T CA 0.911 63.014 62.100 0.005 0.000 1.139 120 T CB -0.141 68.728 68.868 0.001 0.000 0.874 120 T HN 0.408 nan 8.240 nan 0.000 0.455 121 K N 0.663 121.046 120.400 -0.029 0.000 2.360 121 K HA -0.056 4.264 4.320 0.000 0.000 0.201 121 K C 1.645 178.227 176.600 -0.029 0.000 1.046 121 K CA 0.743 57.007 56.287 -0.038 0.000 0.945 121 K CB -0.055 32.402 32.500 -0.072 0.000 0.750 121 K HN 0.251 nan 8.250 nan 0.000 0.464 122 I N 0.854 121.409 120.570 -0.026 0.000 2.494 122 I HA -0.104 4.066 4.170 0.000 0.000 0.250 122 I C 0.768 176.876 176.117 -0.014 0.000 1.112 122 I CA 0.965 62.257 61.300 -0.014 0.000 1.438 122 I CB -0.636 37.362 38.000 -0.004 0.000 1.111 122 I HN -0.004 nan 8.210 nan 0.000 0.431 123 K N 1.794 122.185 120.400 -0.015 0.000 3.245 123 K HA 0.058 4.379 4.320 0.000 0.000 0.285 123 K C 0.499 177.090 176.600 -0.015 0.000 1.156 123 K CA 0.178 56.453 56.287 -0.020 0.000 1.162 123 K CB 0.128 32.620 32.500 -0.013 0.000 1.365 123 K HN 0.440 nan 8.250 nan 0.000 0.316 124 E N -0.265 119.927 120.200 -0.014 0.000 3.902 124 E HA -0.039 4.311 4.350 0.000 0.000 0.247 124 E C 0.484 177.081 176.600 -0.006 0.000 1.284 124 E CA -0.132 56.263 56.400 -0.009 0.000 1.773 124 E CB 0.128 29.825 29.700 -0.006 0.000 1.684 124 E HN 0.098 nan 8.360 nan 0.000 0.762 125 E N 1.187 121.386 120.200 -0.001 0.000 2.533 125 E HA 0.033 4.383 4.350 0.000 0.000 0.201 125 E C 0.234 176.834 176.600 0.000 0.000 1.097 125 E CA 0.570 56.972 56.400 0.004 0.000 0.887 125 E CB -0.123 29.586 29.700 0.016 0.000 0.855 125 E HN 0.248 nan 8.360 nan 0.000 0.540 126 I N 0.000 120.564 120.570 -0.010 0.000 2.984 126 I HA 0.000 4.170 4.170 0.000 0.000 0.288 126 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 126 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 126 I HN 0.000 nan 8.210 nan 0.000 0.494