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 1fg9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQDPYVKEAE NLKKYFNAGH SDVADNGTLF LGILKNWKEE SDRKIMQSQI DATA SEQUENCE VSFYFKLFKN FKDDQSIQKS VETIKEDMNV KFFNSNKKKR DDFEKLTNYS DATA SEQUENCE VTDLNVQRKA IHELIQVMAE LSPAAKT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 Q N 2.314 122.102 119.800 -0.020 0.000 2.286 1 Q HA 0.154 4.494 4.340 0.002 0.000 0.290 1 Q C -0.968 175.012 176.000 -0.034 0.000 1.049 1 Q CA 0.886 56.664 55.803 -0.041 0.000 0.923 1 Q CB 0.558 29.265 28.738 -0.052 0.000 1.183 1 Q HN 0.550 nan 8.270 nan 0.000 0.383 2 D N 4.867 125.237 120.400 -0.050 0.000 2.312 2 D HA 0.126 4.767 4.640 0.002 0.000 0.252 2 D C -1.718 174.560 176.300 -0.036 0.000 1.150 2 D CA -1.986 52.023 54.000 0.015 0.000 0.870 2 D CB 1.451 42.335 40.800 0.139 0.000 1.153 2 D HN 0.460 nan 8.370 nan 0.000 0.457 3 P HA -0.242 nan 4.420 nan 0.000 0.220 3 P C 1.179 178.487 177.300 0.012 0.000 1.155 3 P CA 1.566 64.682 63.100 0.027 0.000 0.880 3 P CB -0.135 31.604 31.700 0.065 0.000 0.790 4 Y N -0.898 119.387 120.300 -0.026 0.000 2.314 4 Y HA -0.111 4.440 4.550 0.002 0.000 0.293 4 Y C 1.873 177.748 175.900 -0.043 0.000 1.129 4 Y CA 0.709 58.785 58.100 -0.039 0.000 1.201 4 Y CB -1.746 36.688 38.460 -0.043 0.000 0.999 4 Y HN -0.131 nan 8.280 nan 0.000 0.541 5 V N 0.306 119.563 119.914 -1.095 0.000 2.324 5 V HA -0.338 3.783 4.120 0.002 0.000 0.250 5 V C 2.456 178.370 176.094 -0.300 0.000 1.060 5 V CA 2.354 64.207 62.300 -0.745 0.000 1.042 5 V CB -1.197 30.279 31.823 -0.578 0.000 0.650 5 V HN 0.507 nan 8.190 nan 0.000 0.450 6 K N 0.237 120.508 120.400 -0.215 0.000 2.001 6 K HA -0.252 4.069 4.320 0.002 0.000 0.214 6 K C 2.284 178.837 176.600 -0.079 0.000 1.050 6 K CA 2.264 58.483 56.287 -0.112 0.000 0.934 6 K CB -0.298 32.155 32.500 -0.079 0.000 0.718 6 K HN 0.574 nan 8.250 nan 0.000 0.443 7 E N 0.090 120.250 120.200 -0.067 0.000 2.204 7 E HA -0.154 4.197 4.350 0.002 0.000 0.195 7 E C 1.886 178.461 176.600 -0.043 0.000 0.990 7 E CA 1.082 57.454 56.400 -0.046 0.000 0.821 7 E CB -0.175 29.506 29.700 -0.032 0.000 0.750 7 E HN 0.484 nan 8.360 nan 0.000 0.477 8 A N 1.506 124.303 122.820 -0.039 0.000 1.897 8 A HA -0.155 4.166 4.320 0.002 0.000 0.215 8 A C 2.037 179.613 177.584 -0.014 0.000 1.181 8 A CA 1.124 53.154 52.037 -0.012 0.000 0.620 8 A CB -0.288 18.726 19.000 0.024 0.000 0.821 8 A HN 0.166 nan 8.150 nan 0.000 0.443 9 E N -0.401 119.780 120.200 -0.032 0.000 2.107 9 E HA -0.181 4.170 4.350 0.002 0.000 0.191 9 E C 1.898 178.510 176.600 0.020 0.000 0.982 9 E CA 1.041 57.435 56.400 -0.009 0.000 0.809 9 E CB -0.245 29.437 29.700 -0.030 0.000 0.756 9 E HN 0.762 nan 8.360 nan 0.000 0.459 10 N N 0.913 119.618 118.700 0.008 0.000 2.025 10 N HA -0.168 4.573 4.740 0.002 0.000 0.194 10 N C 1.916 177.469 175.510 0.072 0.000 1.044 10 N CA 0.996 54.062 53.050 0.027 0.000 0.851 10 N CB -0.011 38.474 38.487 -0.004 0.000 1.036 10 N HN 0.030 nan 8.380 nan 0.000 0.422 11 L N 0.744 121.998 121.223 0.050 0.000 2.043 11 L HA -0.232 4.109 4.340 0.002 0.000 0.212 11 L C 2.524 179.542 176.870 0.245 0.000 1.075 11 L CA 1.377 56.289 54.840 0.121 0.000 0.752 11 L CB -0.584 41.492 42.059 0.027 0.000 0.891 11 L HN 0.358 nan 8.230 nan 0.000 0.432 12 K N 0.395 120.877 120.400 0.137 0.000 2.074 12 K HA -0.237 4.084 4.320 0.002 0.000 0.209 12 K C 2.155 178.862 176.600 0.178 0.000 1.048 12 K CA 1.571 57.940 56.287 0.135 0.000 0.926 12 K CB 0.074 32.617 32.500 0.072 0.000 0.713 12 K HN 0.211 nan 8.250 nan 0.000 0.444 13 K N -0.625 119.869 120.400 0.157 0.000 1.984 13 K HA -0.186 4.135 4.320 0.002 0.000 0.209 13 K C 2.113 178.817 176.600 0.174 0.000 1.046 13 K CA 1.664 58.035 56.287 0.139 0.000 0.934 13 K CB -0.418 32.146 32.500 0.106 0.000 0.717 13 K HN 0.172 nan 8.250 nan 0.000 0.438 14 Y N 0.597 120.945 120.300 0.079 0.000 2.096 14 Y HA -0.299 4.252 4.550 0.002 0.000 0.278 14 Y C 1.781 177.679 175.900 -0.002 0.000 1.192 14 Y CA 1.838 59.955 58.100 0.028 0.000 1.143 14 Y CB -0.295 38.180 38.460 0.026 0.000 0.963 14 Y HN -0.007 nan 8.280 nan 0.000 0.505 15 F N 0.381 120.406 119.950 0.126 0.000 2.748 15 F HA 0.024 4.552 4.527 0.002 0.000 0.299 15 F C 1.178 176.971 175.800 -0.011 0.000 1.154 15 F CA 1.157 59.179 58.000 0.038 0.000 1.446 15 F CB -0.768 38.276 39.000 0.074 0.000 1.112 15 F HN 0.140 nan 8.300 nan 0.000 0.584 16 N N -0.122 118.664 118.700 0.143 0.000 2.688 16 N HA -0.253 4.488 4.740 0.002 0.000 0.258 16 N C 0.867 176.427 175.510 0.084 0.000 1.016 16 N CA 0.092 53.188 53.050 0.077 0.000 0.747 16 N CB -0.471 38.012 38.487 -0.007 0.000 0.895 16 N HN 0.325 nan 8.380 nan 0.000 0.543 17 A N 0.174 123.076 122.820 0.137 0.000 2.132 17 A HA 0.259 4.580 4.320 0.002 0.000 0.213 17 A C 1.257 178.909 177.584 0.113 0.000 1.154 17 A CA 1.015 53.120 52.037 0.114 0.000 0.753 17 A CB 0.303 19.366 19.000 0.106 0.000 0.826 17 A HN 0.495 nan 8.150 nan 0.000 0.469 18 G N 0.235 109.113 108.800 0.129 0.000 2.696 18 G HA2 0.491 4.452 3.960 0.002 0.000 0.329 18 G HA3 0.491 4.452 3.960 0.002 0.000 0.329 18 G C -0.565 174.458 174.900 0.205 0.000 0.973 18 G CA -0.027 45.146 45.100 0.121 0.000 1.257 18 G HN 0.462 nan 8.290 nan 0.000 0.456 19 H N 1.276 120.361 119.070 0.025 0.000 2.949 19 H HA -0.007 4.550 4.556 0.002 0.000 0.284 19 H C 1.085 176.423 175.328 0.017 0.000 1.178 19 H CA -0.250 55.810 56.048 0.020 0.000 1.688 19 H CB 0.677 30.454 29.762 0.026 0.000 2.133 19 H HN 0.286 nan 8.280 nan 0.000 0.480 20 S N 3.089 118.799 115.700 0.017 0.000 2.412 20 S HA -0.333 4.138 4.470 0.002 0.000 0.311 20 S C 1.379 176.040 174.600 0.103 0.000 1.182 20 S CA 2.135 60.350 58.200 0.024 0.000 1.365 20 S CB -0.387 62.776 63.200 -0.062 0.000 1.295 20 S HN 0.800 nan 8.310 nan 0.000 0.463 21 D N 0.490 121.002 120.400 0.186 0.000 2.200 21 D HA -0.137 4.504 4.640 0.002 0.000 0.192 21 D C 1.907 178.258 176.300 0.085 0.000 1.008 21 D CA 1.336 55.416 54.000 0.133 0.000 0.872 21 D CB -0.837 40.055 40.800 0.153 0.000 0.923 21 D HN 0.300 nan 8.370 nan 0.000 0.447 22 V N 0.999 120.973 119.914 0.101 0.000 2.546 22 V HA -0.288 3.833 4.120 0.002 0.000 0.254 22 V C 2.200 178.310 176.094 0.027 0.000 1.076 22 V CA 2.229 64.561 62.300 0.054 0.000 1.087 22 V CB -0.495 31.365 31.823 0.062 0.000 0.674 22 V HN 0.257 nan 8.190 nan 0.000 0.470 23 A N -0.873 121.966 122.820 0.032 0.000 2.067 23 A HA -0.066 4.255 4.320 0.002 0.000 0.219 23 A C 0.973 178.560 177.584 0.004 0.000 1.158 23 A CA 0.915 52.959 52.037 0.012 0.000 0.661 23 A CB -0.466 18.542 19.000 0.013 0.000 0.801 23 A HN 0.641 nan 8.150 nan 0.000 0.452 24 D N 0.558 120.965 120.400 0.011 0.000 2.399 24 D HA 0.259 4.900 4.640 0.002 0.000 0.241 24 D C -0.374 175.923 176.300 -0.006 0.000 1.133 24 D CA 0.445 54.448 54.000 0.006 0.000 0.890 24 D CB -0.003 40.806 40.800 0.014 0.000 1.201 24 D HN 0.387 nan 8.370 nan 0.000 0.432 25 N N 0.784 119.478 118.700 -0.009 0.000 2.531 25 N HA -0.078 4.663 4.740 0.002 0.000 0.279 25 N C 0.819 176.312 175.510 -0.030 0.000 1.267 25 N CA 0.326 53.366 53.050 -0.016 0.000 0.663 25 N CB -1.045 37.433 38.487 -0.015 0.000 0.886 25 N HN 0.797 nan 8.380 nan 0.000 0.544 26 G N 0.862 109.646 108.800 -0.026 0.000 2.568 26 G HA2 -0.242 3.719 3.960 0.002 0.000 0.334 26 G HA3 -0.242 3.719 3.960 0.002 0.000 0.334 26 G C 0.006 174.874 174.900 -0.054 0.000 1.348 26 G CA 0.834 45.914 45.100 -0.034 0.000 0.949 26 G HN 1.392 nan 8.290 nan 0.000 0.532 27 T N -2.367 112.146 114.554 -0.069 0.000 2.952 27 T HA 0.646 4.997 4.350 0.002 0.000 0.305 27 T C 1.315 175.918 174.700 -0.161 0.000 1.064 27 T CA -0.168 61.865 62.100 -0.112 0.000 1.008 27 T CB 1.821 70.644 68.868 -0.075 0.000 1.078 27 T HN 0.562 nan 8.240 nan 0.000 0.459 28 L N 0.592 121.618 121.223 -0.328 0.000 1.948 28 L HA 0.025 4.366 4.340 0.002 0.000 0.212 28 L C 1.851 178.559 176.870 -0.269 0.000 1.074 28 L CA 1.637 56.178 54.840 -0.498 0.000 0.753 28 L CB -0.544 40.818 42.059 -1.162 0.000 0.888 28 L HN 0.546 nan 8.230 nan 0.000 0.432 29 F N -0.813 119.071 119.950 -0.110 0.000 2.213 29 F HA 0.096 4.624 4.527 0.003 0.000 0.272 29 F C 2.285 178.067 175.800 -0.028 0.000 1.095 29 F CA -0.275 57.677 58.000 -0.080 0.000 1.128 29 F CB -1.331 37.615 39.000 -0.091 0.000 1.091 29 F HN -0.174 nan 8.300 nan 0.000 0.530 30 L N 0.412 121.740 121.223 0.176 0.000 2.272 30 L HA -0.376 3.965 4.340 0.002 0.000 0.233 30 L C 2.382 179.290 176.870 0.063 0.000 1.125 30 L CA 1.952 56.848 54.840 0.093 0.000 0.851 30 L CB -1.830 40.256 42.059 0.045 0.000 0.933 30 L HN 0.483 nan 8.230 nan 0.000 0.452 31 G N -0.869 107.957 108.800 0.044 0.000 2.396 31 G HA2 -0.081 3.880 3.960 0.002 0.000 0.214 31 G HA3 -0.081 3.880 3.960 0.002 0.000 0.214 31 G C 1.525 176.452 174.900 0.045 0.000 1.166 31 G CA 0.592 45.708 45.100 0.026 0.000 0.793 31 G HN 0.305 nan 8.290 nan 0.000 0.533 32 I N 0.096 120.724 120.570 0.096 0.000 2.208 32 I HA -0.128 4.043 4.170 0.002 0.000 0.245 32 I C 2.489 178.756 176.117 0.250 0.000 1.097 32 I CA 0.589 61.995 61.300 0.176 0.000 1.363 32 I CB -0.092 38.032 38.000 0.208 0.000 1.051 32 I HN 0.097 nan 8.210 nan 0.000 0.413 33 L N 0.695 122.037 121.223 0.198 0.000 2.362 33 L HA -0.163 4.178 4.340 0.002 0.000 0.219 33 L C 2.131 179.080 176.870 0.132 0.000 1.134 33 L CA 1.687 56.645 54.840 0.196 0.000 0.807 33 L CB -0.652 41.480 42.059 0.120 0.000 0.927 33 L HN 0.068 nan 8.230 nan 0.000 0.447 34 K N -1.086 119.347 120.400 0.056 0.000 2.314 34 K HA 0.069 4.390 4.320 0.002 0.000 0.198 34 K C 1.541 178.062 176.600 -0.130 0.000 1.045 34 K CA 0.352 56.628 56.287 -0.017 0.000 0.988 34 K CB 0.156 32.644 32.500 -0.020 0.000 0.783 34 K HN 0.392 nan 8.250 nan 0.000 0.484 35 N N -0.282 118.258 118.700 -0.267 0.000 2.515 35 N HA -0.066 4.675 4.740 0.002 0.000 0.185 35 N C -0.741 174.168 175.510 -1.003 0.000 1.109 35 N CA 0.644 53.296 53.050 -0.663 0.000 0.903 35 N CB 0.290 38.227 38.487 -0.917 0.000 0.969 35 N HN 0.118 nan 8.380 nan 0.000 0.450 36 W N 0.198 121.501 121.300 0.005 0.000 2.619 36 W HA 0.370 5.031 4.660 0.003 0.000 0.327 36 W C 0.584 177.104 176.519 0.002 0.000 1.027 36 W CA -0.795 56.552 57.345 0.004 0.000 1.233 36 W CB 1.212 30.675 29.460 0.005 0.000 1.370 36 W HN -0.289 nan 8.180 nan 0.000 0.453 37 K N 0.460 120.950 120.400 0.149 0.000 2.391 37 K HA 0.094 4.415 4.320 0.002 0.000 0.197 37 K C 0.157 176.817 176.600 0.100 0.000 1.087 37 K CA -0.075 56.268 56.287 0.093 0.000 1.012 37 K CB 0.490 33.011 32.500 0.035 0.000 0.925 37 K HN 0.201 nan 8.250 nan 0.000 0.547 38 E N 1.409 121.691 120.200 0.136 0.000 2.265 38 E HA -0.034 4.317 4.350 0.002 0.000 0.272 38 E C 0.704 177.357 176.600 0.088 0.000 1.067 38 E CA 0.068 56.529 56.400 0.102 0.000 0.900 38 E CB 0.929 30.700 29.700 0.118 0.000 1.017 38 E HN 0.049 nan 8.360 nan 0.000 0.431 39 E N 2.715 122.947 120.200 0.052 0.000 2.108 39 E HA -0.310 4.041 4.350 0.002 0.000 0.203 39 E C 1.648 178.259 176.600 0.019 0.000 1.022 39 E CA 2.019 58.438 56.400 0.032 0.000 0.823 39 E CB -0.253 29.452 29.700 0.009 0.000 0.744 39 E HN 0.521 nan 8.360 nan 0.000 0.456 40 S N 0.148 115.855 115.700 0.012 0.000 2.359 40 S HA -0.242 4.229 4.470 0.002 0.000 0.222 40 S C 1.638 176.226 174.600 -0.020 0.000 1.038 40 S CA 1.827 60.022 58.200 -0.008 0.000 1.051 40 S CB -0.672 62.524 63.200 -0.007 0.000 0.944 40 S HN 0.328 nan 8.310 nan 0.000 0.433 41 D N 1.284 121.676 120.400 -0.013 0.000 2.104 41 D HA -0.074 4.567 4.640 0.002 0.000 0.194 41 D C 2.332 178.593 176.300 -0.064 0.000 0.994 41 D CA 1.176 55.120 54.000 -0.093 0.000 0.830 41 D CB -0.544 40.227 40.800 -0.049 0.000 0.959 41 D HN 0.466 nan 8.370 nan 0.000 0.452 42 R N 0.478 121.012 120.500 0.057 0.000 2.154 42 R HA -0.126 4.215 4.340 0.002 0.000 0.248 42 R C 1.913 178.236 176.300 0.037 0.000 1.155 42 R CA 0.965 57.111 56.100 0.077 0.000 0.979 42 R CB -0.073 30.282 30.300 0.091 0.000 0.869 42 R HN 0.190 nan 8.270 nan 0.000 0.452 43 K N 0.803 121.218 120.400 0.024 0.000 2.167 43 K HA -0.041 4.280 4.320 0.002 0.000 0.203 43 K C 2.030 178.649 176.600 0.032 0.000 1.052 43 K CA 0.707 57.024 56.287 0.050 0.000 0.956 43 K CB -0.293 32.199 32.500 -0.013 0.000 0.735 43 K HN 0.384 nan 8.250 nan 0.000 0.451 44 I N -1.321 119.223 120.570 -0.043 0.000 2.916 44 I HA -0.127 4.044 4.170 0.002 0.000 0.267 44 I C 1.465 177.537 176.117 -0.075 0.000 1.263 44 I CA 0.984 62.248 61.300 -0.061 0.000 1.471 44 I CB 0.030 37.964 38.000 -0.111 0.000 1.089 44 I HN -0.060 nan 8.210 nan 0.000 0.468 45 M N 0.162 119.706 119.600 -0.092 0.000 2.718 45 M HA 0.064 4.545 4.480 0.002 0.000 0.259 45 M C 2.144 178.381 176.300 -0.106 0.000 1.240 45 M CA 0.878 56.119 55.300 -0.099 0.000 1.210 45 M CB -1.059 31.482 32.600 -0.099 0.000 1.281 45 M HN 0.240 nan 8.290 nan 0.000 0.515 46 Q N 0.254 120.005 119.800 -0.081 0.000 2.248 46 Q HA -0.155 4.186 4.340 0.002 0.000 0.208 46 Q C 2.252 178.063 176.000 -0.315 0.000 0.984 46 Q CA 1.846 57.519 55.803 -0.216 0.000 0.875 46 Q CB -0.237 28.455 28.738 -0.078 0.000 0.910 46 Q HN 0.411 nan 8.270 nan 0.000 0.433 47 S N 0.109 115.809 115.700 -0.001 0.000 2.348 47 S HA -0.191 4.280 4.470 0.002 0.000 0.221 47 S C 1.887 176.524 174.600 0.062 0.000 1.033 47 S CA 1.124 59.408 58.200 0.139 0.000 1.010 47 S CB 0.005 63.388 63.200 0.304 0.000 0.891 47 S HN 0.333 nan 8.310 nan 0.000 0.442 48 Q N 0.407 120.203 119.800 -0.006 0.000 2.170 48 Q HA -0.008 4.333 4.340 0.002 0.000 0.203 48 Q C 2.231 178.131 176.000 -0.166 0.000 0.976 48 Q CA 1.105 56.889 55.803 -0.032 0.000 0.858 48 Q CB -0.477 28.241 28.738 -0.033 0.000 0.907 48 Q HN 0.625 nan 8.270 nan 0.000 0.433 49 I N -0.012 120.338 120.570 -0.365 0.000 2.315 49 I HA -0.204 3.966 4.170 0.002 0.000 0.248 49 I C 2.170 177.968 176.117 -0.532 0.000 1.117 49 I CA 0.666 61.545 61.300 -0.701 0.000 1.404 49 I CB -0.117 37.359 38.000 -0.873 0.000 1.071 49 I HN -0.045 nan 8.210 nan 0.000 0.419 50 V N 0.470 120.073 119.914 -0.517 0.000 2.488 50 V HA -0.198 3.923 4.120 0.002 0.000 0.246 50 V C 2.602 178.418 176.094 -0.463 0.000 1.046 50 V CA 1.855 63.765 62.300 -0.649 0.000 1.053 50 V CB -0.711 30.482 31.823 -1.050 0.000 0.679 50 V HN 0.575 nan 8.190 nan 0.000 0.458 51 S N 0.185 115.868 115.700 -0.028 0.000 2.399 51 S HA -0.241 4.230 4.470 0.002 0.000 0.231 51 S C 1.964 176.595 174.600 0.052 0.000 1.022 51 S CA 1.596 59.877 58.200 0.135 0.000 0.983 51 S CB -0.808 62.456 63.200 0.107 0.000 0.803 51 S HN 0.573 nan 8.310 nan 0.000 0.480 52 F N 1.238 121.053 119.950 -0.225 0.000 2.084 52 F HA -0.038 4.490 4.527 0.001 0.000 0.296 52 F C 2.140 177.727 175.800 -0.354 0.000 1.111 52 F CA 1.341 59.178 58.000 -0.271 0.000 1.224 52 F CB -0.350 38.443 39.000 -0.346 0.000 0.991 52 F HN 0.100 nan 8.300 nan 0.000 0.471 53 Y N -0.566 119.735 120.300 0.002 0.000 2.384 53 Y HA -0.230 4.321 4.550 0.001 0.000 0.289 53 Y C 2.115 177.631 175.900 -0.640 0.000 1.152 53 Y CA 1.036 58.868 58.100 -0.447 0.000 1.258 53 Y CB -0.790 37.309 38.460 -0.601 0.000 0.979 53 Y HN 0.116 nan 8.280 nan 0.000 0.549 54 F N 0.223 120.047 119.950 -0.209 0.000 2.128 54 F HA -0.123 4.404 4.527 0.001 0.000 0.295 54 F C 2.045 177.788 175.800 -0.095 0.000 1.100 54 F CA 0.906 58.849 58.000 -0.096 0.000 1.260 54 F CB -0.894 38.146 39.000 0.067 0.000 1.009 54 F HN -0.000 nan 8.300 nan 0.000 0.476 55 K N -0.082 120.342 120.400 0.041 0.000 1.991 55 K HA -0.191 4.130 4.320 0.002 0.000 0.212 55 K C 2.028 178.623 176.600 -0.009 0.000 1.049 55 K CA 1.148 57.408 56.287 -0.046 0.000 0.932 55 K CB -0.866 31.516 32.500 -0.197 0.000 0.717 55 K HN 0.075 nan 8.250 nan 0.000 0.441 56 L N 1.140 122.306 121.223 -0.094 0.000 1.997 56 L HA -0.248 4.093 4.340 0.002 0.000 0.227 56 L C 2.265 179.435 176.870 0.499 0.000 1.087 56 L CA 2.066 56.994 54.840 0.147 0.000 0.797 56 L CB -1.046 41.048 42.059 0.057 0.000 0.902 56 L HN 0.131 nan 8.230 nan 0.000 0.441 57 F N 0.190 120.362 119.950 0.369 0.000 2.333 57 F HA -0.164 4.364 4.527 0.001 0.000 0.300 57 F C 2.568 178.546 175.800 0.296 0.000 1.083 57 F CA 1.058 59.271 58.000 0.354 0.000 1.395 57 F CB -1.134 38.035 39.000 0.282 0.000 1.056 57 F HN 0.234 nan 8.300 nan 0.000 0.529 58 K N 0.548 121.157 120.400 0.348 0.000 2.025 58 K HA -0.128 4.193 4.320 0.002 0.000 0.207 58 K C 1.131 177.808 176.600 0.128 0.000 1.049 58 K CA 1.306 57.703 56.287 0.184 0.000 0.933 58 K CB -0.120 32.435 32.500 0.092 0.000 0.714 58 K HN 0.067 nan 8.250 nan 0.000 0.438 59 N N 0.057 118.810 118.700 0.089 0.000 2.551 59 N HA -0.041 4.700 4.740 0.002 0.000 0.199 59 N C -0.560 174.743 175.510 -0.345 0.000 1.277 59 N CA 0.618 53.599 53.050 -0.115 0.000 0.870 59 N CB 0.104 38.485 38.487 -0.177 0.000 1.028 59 N HN 0.139 nan 8.380 nan 0.000 0.452 60 F N -1.255 118.790 119.950 0.158 0.000 2.856 60 F HA 0.275 4.802 4.527 0.001 0.000 0.333 60 F C 1.221 177.085 175.800 0.108 0.000 1.200 60 F CA -0.325 57.770 58.000 0.159 0.000 1.128 60 F CB 0.739 39.892 39.000 0.255 0.000 1.172 60 F HN -0.260 nan 8.300 nan 0.000 0.511 61 K N 0.319 120.833 120.400 0.190 0.000 2.459 61 K HA 0.066 4.386 4.320 0.002 0.000 0.193 61 K C 1.314 177.966 176.600 0.086 0.000 1.030 61 K CA 0.643 57.009 56.287 0.131 0.000 1.026 61 K CB -0.122 32.439 32.500 0.101 0.000 0.809 61 K HN 0.068 nan 8.250 nan 0.000 0.504 62 D N 0.622 121.067 120.400 0.075 0.000 2.137 62 D HA -0.085 4.556 4.640 0.002 0.000 0.202 62 D C -0.299 176.046 176.300 0.074 0.000 0.970 62 D CA 0.764 54.795 54.000 0.052 0.000 0.837 62 D CB -0.148 40.666 40.800 0.023 0.000 0.981 62 D HN 0.080 nan 8.370 nan 0.000 0.475 63 D N 1.840 122.314 120.400 0.123 0.000 2.426 63 D HA -0.058 4.582 4.640 0.002 0.000 0.271 63 D C 1.665 178.008 176.300 0.071 0.000 1.376 63 D CA 0.158 54.243 54.000 0.141 0.000 1.149 63 D CB 0.263 41.215 40.800 0.254 0.000 1.118 63 D HN 0.360 nan 8.370 nan 0.000 0.529 64 Q N 1.090 120.923 119.800 0.054 0.000 2.135 64 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 64 Q C 1.480 177.480 176.000 0.001 0.000 0.981 64 Q CA 1.788 57.606 55.803 0.026 0.000 0.856 64 Q CB -0.181 28.573 28.738 0.028 0.000 0.902 64 Q HN 0.312 nan 8.270 nan 0.000 0.425 65 S N 1.749 117.458 115.700 0.014 0.000 2.402 65 S HA -0.182 4.289 4.470 0.002 0.000 0.233 65 S C 1.880 176.408 174.600 -0.119 0.000 1.030 65 S CA 1.477 59.675 58.200 -0.004 0.000 1.003 65 S CB -0.789 62.479 63.200 0.113 0.000 0.813 65 S HN 0.721 nan 8.310 nan 0.000 0.477 66 I N -2.694 117.730 120.570 -0.244 0.000 4.025 66 I HA 0.279 4.450 4.170 0.002 0.000 0.336 66 I C 1.674 177.683 176.117 -0.180 0.000 1.390 66 I CA -0.399 60.714 61.300 -0.310 0.000 1.099 66 I CB 0.050 37.676 38.000 -0.624 0.000 1.049 66 I HN -0.058 nan 8.210 nan 0.000 0.394 67 Q N 2.531 122.270 119.800 -0.100 0.000 2.014 67 Q HA -0.245 4.096 4.340 0.002 0.000 0.207 67 Q C 2.015 177.976 176.000 -0.064 0.000 0.993 67 Q CA 2.164 57.932 55.803 -0.058 0.000 0.850 67 Q CB -0.441 28.286 28.738 -0.019 0.000 0.916 67 Q HN 0.655 nan 8.270 nan 0.000 0.417 68 K N 0.337 120.705 120.400 -0.053 0.000 2.127 68 K HA -0.161 4.160 4.320 0.002 0.000 0.208 68 K C 2.184 178.747 176.600 -0.063 0.000 1.047 68 K CA 1.683 57.944 56.287 -0.044 0.000 0.927 68 K CB 0.037 32.519 32.500 -0.032 0.000 0.716 68 K HN 0.046 nan 8.250 nan 0.000 0.450 69 S N 0.267 115.912 115.700 -0.092 0.000 2.348 69 S HA -0.109 4.362 4.470 0.002 0.000 0.221 69 S C 1.935 176.431 174.600 -0.173 0.000 1.033 69 S CA 1.411 59.542 58.200 -0.114 0.000 1.010 69 S CB -0.171 62.950 63.200 -0.131 0.000 0.891 69 S HN 0.171 nan 8.310 nan 0.000 0.442 70 V N 2.745 122.519 119.914 -0.234 0.000 2.490 70 V HA -0.207 3.914 4.120 0.002 0.000 0.250 70 V C 2.465 178.432 176.094 -0.211 0.000 1.061 70 V CA 2.057 64.130 62.300 -0.379 0.000 1.064 70 V CB -1.059 30.560 31.823 -0.339 0.000 0.670 70 V HN 0.655 nan 8.190 nan 0.000 0.461 71 E N 0.390 120.536 120.200 -0.090 0.000 2.028 71 E HA -0.160 4.191 4.350 0.002 0.000 0.190 71 E C 2.014 178.610 176.600 -0.007 0.000 0.984 71 E CA 1.712 58.101 56.400 -0.018 0.000 0.800 71 E CB -1.121 28.577 29.700 -0.004 0.000 0.758 71 E HN 0.418 nan 8.360 nan 0.000 0.448 72 T N 1.416 115.956 114.554 -0.023 0.000 2.699 72 T HA -0.162 4.189 4.350 0.002 0.000 0.268 72 T C 1.891 176.601 174.700 0.017 0.000 1.036 72 T CA 1.702 63.803 62.100 0.002 0.000 1.147 72 T CB -0.365 68.502 68.868 -0.002 0.000 0.862 72 T HN 0.148 nan 8.240 nan 0.000 0.446 73 I N 0.441 120.995 120.570 -0.027 0.000 2.179 73 I HA -0.174 3.997 4.170 0.002 0.000 0.242 73 I C 2.665 178.808 176.117 0.044 0.000 1.088 73 I CA 1.344 62.639 61.300 -0.010 0.000 1.357 73 I CB -0.344 37.587 38.000 -0.115 0.000 1.051 73 I HN 0.206 nan 8.210 nan 0.000 0.409 74 K N 0.598 121.059 120.400 0.101 0.000 2.044 74 K HA -0.288 4.033 4.320 0.002 0.000 0.210 74 K C 2.061 178.774 176.600 0.188 0.000 1.049 74 K CA 2.111 58.548 56.287 0.250 0.000 0.927 74 K CB -0.159 32.504 32.500 0.272 0.000 0.713 74 K HN 0.146 nan 8.250 nan 0.000 0.443 75 E N 1.559 121.828 120.200 0.114 0.000 2.058 75 E HA -0.257 4.094 4.350 0.002 0.000 0.194 75 E C 1.717 178.361 176.600 0.074 0.000 0.997 75 E CA 1.914 58.371 56.400 0.096 0.000 0.801 75 E CB -0.408 29.331 29.700 0.065 0.000 0.746 75 E HN 0.234 nan 8.360 nan 0.000 0.450 76 D N -0.597 119.823 120.400 0.034 0.000 2.149 76 D HA -0.192 4.449 4.640 0.002 0.000 0.198 76 D C 1.997 178.253 176.300 -0.074 0.000 0.990 76 D CA 1.341 55.324 54.000 -0.028 0.000 0.839 76 D CB -0.106 40.652 40.800 -0.069 0.000 0.948 76 D HN 0.343 nan 8.370 nan 0.000 0.460 77 M N 0.609 120.180 119.600 -0.048 0.000 2.254 77 M HA -0.144 4.337 4.480 0.002 0.000 0.265 77 M C 1.953 178.247 176.300 -0.010 0.000 1.066 77 M CA 0.989 56.235 55.300 -0.090 0.000 1.123 77 M CB -0.095 32.479 32.600 -0.043 0.000 1.388 77 M HN -0.008 nan 8.290 nan 0.000 0.425 78 N N 0.219 119.000 118.700 0.136 0.000 2.080 78 N HA -0.134 4.607 4.740 0.002 0.000 0.189 78 N C 1.353 176.956 175.510 0.155 0.000 1.036 78 N CA 1.929 55.136 53.050 0.260 0.000 0.846 78 N CB -0.488 38.170 38.487 0.285 0.000 1.015 78 N HN 0.259 nan 8.380 nan 0.000 0.423 79 V N 1.017 120.982 119.914 0.085 0.000 2.594 79 V HA -0.139 3.982 4.120 0.002 0.000 0.253 79 V C 2.362 178.462 176.094 0.010 0.000 1.069 79 V CA 1.594 63.922 62.300 0.046 0.000 1.082 79 V CB -0.404 31.435 31.823 0.027 0.000 0.680 79 V HN 0.365 nan 8.190 nan 0.000 0.469 80 K N -1.743 118.644 120.400 -0.022 0.000 2.214 80 K HA 0.098 4.419 4.320 0.002 0.000 0.201 80 K C 1.924 178.504 176.600 -0.034 0.000 1.049 80 K CA 0.762 57.022 56.287 -0.045 0.000 0.978 80 K CB -0.031 32.411 32.500 -0.097 0.000 0.842 80 K HN 0.363 nan 8.250 nan 0.000 0.474 81 F N -0.089 119.678 119.950 -0.304 0.000 2.317 81 F HA 0.107 4.636 4.527 0.003 0.000 0.290 81 F C 0.955 176.496 175.800 -0.432 0.000 1.075 81 F CA 0.599 58.314 58.000 -0.475 0.000 1.380 81 F CB 0.363 38.871 39.000 -0.819 0.000 1.093 81 F HN -0.149 nan 8.300 nan 0.000 0.524 82 F N 0.781 120.699 119.950 -0.054 0.000 2.645 82 F HA 0.230 4.760 4.527 0.004 0.000 0.300 82 F C 1.014 176.756 175.800 -0.096 0.000 1.115 82 F CA -0.532 57.385 58.000 -0.138 0.000 1.355 82 F CB -1.622 37.366 39.000 -0.021 0.000 1.026 82 F HN -0.072 nan 8.300 nan 0.000 0.536 83 N N 1.243 119.965 118.700 0.037 0.000 2.702 83 N HA -0.292 4.449 4.740 0.002 0.000 0.255 83 N C 0.575 176.113 175.510 0.047 0.000 0.983 83 N CA 1.012 54.072 53.050 0.017 0.000 0.768 83 N CB -0.947 37.528 38.487 -0.021 0.000 0.918 83 N HN 0.281 nan 8.380 nan 0.000 0.540 84 S N -1.910 113.838 115.700 0.080 0.000 3.319 84 S HA -0.272 4.199 4.470 0.002 0.000 0.319 84 S C 0.066 174.701 174.600 0.059 0.000 1.236 84 S CA 0.963 59.206 58.200 0.072 0.000 0.964 84 S CB -1.147 62.079 63.200 0.043 0.000 1.040 84 S HN 0.771 nan 8.310 nan 0.000 0.620 85 N N 1.576 120.316 118.700 0.066 0.000 2.602 85 N HA 0.192 4.933 4.740 0.002 0.000 0.238 85 N C 0.864 176.379 175.510 0.008 0.000 1.084 85 N CA -0.145 52.922 53.050 0.029 0.000 0.952 85 N CB 0.586 39.083 38.487 0.017 0.000 1.244 85 N HN 0.486 nan 8.380 nan 0.000 0.512 86 K N 3.118 123.521 120.400 0.006 0.000 2.144 86 K HA -0.207 4.114 4.320 0.002 0.000 0.209 86 K C 1.221 177.795 176.600 -0.044 0.000 1.047 86 K CA 1.317 57.598 56.287 -0.011 0.000 0.927 86 K CB 0.256 32.755 32.500 -0.002 0.000 0.716 86 K HN 0.424 nan 8.250 nan 0.000 0.454 87 K N 0.687 121.063 120.400 -0.041 0.000 1.965 87 K HA -0.178 4.143 4.320 0.002 0.000 0.214 87 K C 2.143 178.685 176.600 -0.097 0.000 1.046 87 K CA 1.573 57.830 56.287 -0.051 0.000 0.944 87 K CB -0.265 32.216 32.500 -0.032 0.000 0.726 87 K HN 0.088 nan 8.250 nan 0.000 0.441 88 K N 0.804 121.138 120.400 -0.109 0.000 2.090 88 K HA -0.326 3.995 4.320 0.002 0.000 0.218 88 K C 2.214 178.536 176.600 -0.463 0.000 1.055 88 K CA 2.346 58.517 56.287 -0.193 0.000 0.941 88 K CB -0.190 32.235 32.500 -0.125 0.000 0.722 88 K HN -0.009 nan 8.250 nan 0.000 0.458 89 R N 1.094 121.249 120.500 -0.576 0.000 2.082 89 R HA -0.158 4.183 4.340 0.002 0.000 0.234 89 R C 1.699 177.827 176.300 -0.287 0.000 1.136 89 R CA 2.488 58.146 56.100 -0.737 0.000 0.935 89 R CB -0.603 29.535 30.300 -0.270 0.000 0.842 89 R HN 0.282 nan 8.270 nan 0.000 0.430 90 D N 0.316 120.621 120.400 -0.158 0.000 2.149 90 D HA -0.154 4.487 4.640 0.002 0.000 0.198 90 D C 1.441 177.698 176.300 -0.071 0.000 0.990 90 D CA 1.478 55.427 54.000 -0.086 0.000 0.839 90 D CB -0.423 40.343 40.800 -0.057 0.000 0.948 90 D HN 0.329 nan 8.370 nan 0.000 0.460 91 D N -0.206 120.154 120.400 -0.068 0.000 2.084 91 D HA -0.118 4.523 4.640 0.002 0.000 0.196 91 D C 1.843 178.130 176.300 -0.021 0.000 0.985 91 D CA 0.337 54.317 54.000 -0.033 0.000 0.826 91 D CB -0.623 40.169 40.800 -0.013 0.000 0.978 91 D HN 0.176 nan 8.370 nan 0.000 0.456 92 F N 2.027 121.871 119.950 -0.176 0.000 2.043 92 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 92 F C 2.241 177.998 175.800 -0.073 0.000 1.118 92 F CA 1.801 59.740 58.000 -0.101 0.000 1.202 92 F CB 0.047 38.945 39.000 -0.169 0.000 0.965 92 F HN -0.070 nan 8.300 nan 0.000 0.482 93 E N 0.379 120.537 120.200 -0.069 0.000 2.035 93 E HA -0.358 3.993 4.350 0.002 0.000 0.204 93 E C 2.200 178.642 176.600 -0.264 0.000 1.025 93 E CA 1.951 58.252 56.400 -0.165 0.000 0.835 93 E CB -0.563 29.084 29.700 -0.088 0.000 0.764 93 E HN 0.453 nan 8.360 nan 0.000 0.457 94 K N 0.681 120.953 120.400 -0.214 0.000 2.032 94 K HA -0.232 4.089 4.320 0.002 0.000 0.218 94 K C 2.321 178.533 176.600 -0.647 0.000 1.054 94 K CA 1.679 57.801 56.287 -0.275 0.000 0.941 94 K CB -0.252 32.171 32.500 -0.128 0.000 0.720 94 K HN -0.022 nan 8.250 nan 0.000 0.449 95 L N 0.476 121.352 121.223 -0.579 0.000 2.127 95 L HA -0.181 4.160 4.340 0.002 0.000 0.211 95 L C 2.530 179.016 176.870 -0.639 0.000 1.089 95 L CA 2.002 56.420 54.840 -0.703 0.000 0.757 95 L CB -0.883 40.983 42.059 -0.321 0.000 0.899 95 L HN 0.429 nan 8.230 nan 0.000 0.434 96 T N -3.860 110.371 114.554 -0.539 0.000 3.055 96 T HA 0.012 4.363 4.350 0.002 0.000 0.265 96 T C 0.713 175.236 174.700 -0.295 0.000 1.111 96 T CA 0.331 62.188 62.100 -0.406 0.000 1.118 96 T CB -0.375 68.222 68.868 -0.452 0.000 0.909 96 T HN 0.176 nan 8.240 nan 0.000 0.501 97 N N 1.694 120.189 118.700 -0.341 0.000 2.816 97 N HA 0.319 5.060 4.740 0.002 0.000 0.236 97 N C -1.794 173.676 175.510 -0.067 0.000 1.076 97 N CA -0.512 52.435 53.050 -0.171 0.000 0.902 97 N CB 0.271 38.691 38.487 -0.111 0.000 1.149 97 N HN 0.260 nan 8.380 nan 0.000 0.506 98 Y N -0.170 120.103 120.300 -0.045 0.000 2.332 98 Y HA 0.256 4.806 4.550 -0.001 0.000 0.325 98 Y C 0.280 176.163 175.900 -0.028 0.000 1.054 98 Y CA -1.615 56.465 58.100 -0.034 0.000 1.119 98 Y CB 1.612 40.053 38.460 -0.031 0.000 1.168 98 Y HN 0.199 nan 8.280 nan 0.000 0.439 99 S N 2.756 118.538 115.700 0.136 0.000 2.611 99 S HA 0.021 4.492 4.470 0.002 0.000 0.317 99 S C 1.160 175.790 174.600 0.051 0.000 1.208 99 S CA 0.042 58.279 58.200 0.063 0.000 1.217 99 S CB -0.021 63.198 63.200 0.031 0.000 1.085 99 S HN 0.637 nan 8.310 nan 0.000 0.529 100 V N 5.389 125.333 119.914 0.051 0.000 3.330 100 V HA -0.031 4.090 4.120 0.002 0.000 0.273 100 V C 1.745 177.850 176.094 0.018 0.000 1.179 100 V CA 2.181 64.504 62.300 0.038 0.000 1.174 100 V CB -0.903 30.942 31.823 0.035 0.000 0.794 100 V HN 1.065 nan 8.190 nan 0.000 0.527 101 T N -4.449 110.113 114.554 0.013 0.000 2.958 101 T HA 0.120 4.471 4.350 0.002 0.000 0.256 101 T C 0.745 175.443 174.700 -0.003 0.000 0.983 101 T CA 0.154 62.257 62.100 0.004 0.000 0.924 101 T CB -0.199 68.672 68.868 0.004 0.000 1.136 101 T HN 0.442 nan 8.240 nan 0.000 0.506 102 D N 2.585 122.983 120.400 -0.004 0.000 2.426 102 D HA -0.025 4.616 4.640 0.002 0.000 0.261 102 D C 1.211 177.499 176.300 -0.022 0.000 1.245 102 D CA -0.323 53.668 54.000 -0.014 0.000 0.917 102 D CB 0.598 41.386 40.800 -0.021 0.000 1.123 102 D HN 0.018 nan 8.370 nan 0.000 0.508 103 L N 4.648 125.860 121.223 -0.019 0.000 2.351 103 L HA -0.189 4.151 4.340 0.002 0.000 0.220 103 L C 1.475 178.328 176.870 -0.027 0.000 1.127 103 L CA 1.308 56.136 54.840 -0.019 0.000 0.786 103 L CB -0.828 41.222 42.059 -0.015 0.000 0.914 103 L HN 0.426 nan 8.230 nan 0.000 0.443 104 N N -1.453 117.225 118.700 -0.037 0.000 2.336 104 N HA -0.048 4.693 4.740 0.002 0.000 0.177 104 N C 1.876 177.346 175.510 -0.068 0.000 1.018 104 N CA 0.545 53.565 53.050 -0.049 0.000 0.878 104 N CB 0.079 38.534 38.487 -0.053 0.000 0.997 104 N HN 0.017 nan 8.380 nan 0.000 0.433 105 V N 2.272 122.138 119.914 -0.080 0.000 2.407 105 V HA -0.230 3.891 4.120 0.002 0.000 0.248 105 V C 2.213 178.256 176.094 -0.084 0.000 1.055 105 V CA 1.653 63.881 62.300 -0.121 0.000 1.049 105 V CB -0.561 31.182 31.823 -0.133 0.000 0.662 105 V HN 0.520 nan 8.190 nan 0.000 0.455 106 Q N -0.401 119.373 119.800 -0.044 0.000 2.369 106 Q HA -0.134 4.207 4.340 0.002 0.000 0.206 106 Q C 2.163 178.155 176.000 -0.014 0.000 0.963 106 Q CA 1.029 56.818 55.803 -0.022 0.000 0.894 106 Q CB -0.260 28.473 28.738 -0.009 0.000 0.965 106 Q HN 0.549 nan 8.270 nan 0.000 0.475 107 R N 1.204 121.691 120.500 -0.021 0.000 2.057 107 R HA 0.008 4.349 4.340 0.002 0.000 0.224 107 R C 2.246 178.553 176.300 0.011 0.000 1.136 107 R CA 1.127 57.225 56.100 -0.003 0.000 0.968 107 R CB -0.092 30.198 30.300 -0.016 0.000 0.863 107 R HN 0.124 nan 8.270 nan 0.000 0.433 108 K N 0.688 121.069 120.400 -0.031 0.000 2.044 108 K HA -0.193 4.128 4.320 0.002 0.000 0.210 108 K C 1.996 178.606 176.600 0.018 0.000 1.049 108 K CA 1.795 58.059 56.287 -0.039 0.000 0.927 108 K CB -0.130 32.307 32.500 -0.105 0.000 0.713 108 K HN 0.177 nan 8.250 nan 0.000 0.443 109 A N 0.910 123.723 122.820 -0.012 0.000 1.898 109 A HA -0.111 4.210 4.320 0.002 0.000 0.216 109 A C 1.971 179.576 177.584 0.036 0.000 1.181 109 A CA 1.174 53.217 52.037 0.011 0.000 0.620 109 A CB -0.420 18.580 19.000 0.001 0.000 0.819 109 A HN 0.288 nan 8.150 nan 0.000 0.442 110 I N -0.341 120.250 120.570 0.036 0.000 2.567 110 I HA -0.191 3.980 4.170 0.002 0.000 0.257 110 I C 2.249 178.390 176.117 0.041 0.000 1.184 110 I CA 1.452 62.770 61.300 0.031 0.000 1.451 110 I CB -1.248 36.768 38.000 0.026 0.000 1.089 110 I HN 0.557 nan 8.210 nan 0.000 0.441 111 H N 2.309 121.368 119.070 -0.018 0.000 2.307 111 H HA -0.077 4.479 4.556 -0.000 0.000 0.303 111 H C 1.083 176.404 175.328 -0.012 0.000 1.073 111 H CA 1.343 57.381 56.048 -0.016 0.000 1.338 111 H CB 0.339 30.088 29.762 -0.022 0.000 1.389 111 H HN 0.425 nan 8.280 nan 0.000 0.503 112 E N 1.165 121.405 120.200 0.067 0.000 2.438 112 E HA -0.030 4.321 4.350 0.002 0.000 0.192 112 E C 1.839 178.430 176.600 -0.015 0.000 1.110 112 E CA -0.264 56.145 56.400 0.017 0.000 0.893 112 E CB 0.179 29.923 29.700 0.074 0.000 0.990 112 E HN 0.260 nan 8.360 nan 0.000 0.490 113 L N 1.219 122.423 121.223 -0.032 0.000 1.948 113 L HA -0.194 4.147 4.340 0.002 0.000 0.212 113 L C 2.096 178.947 176.870 -0.032 0.000 1.074 113 L CA 1.674 56.501 54.840 -0.021 0.000 0.753 113 L CB -0.306 41.741 42.059 -0.020 0.000 0.888 113 L HN 0.153 nan 8.230 nan 0.000 0.432 114 I N -0.613 119.924 120.570 -0.054 0.000 2.145 114 I HA -0.408 3.763 4.170 0.002 0.000 0.244 114 I C 2.553 178.647 176.117 -0.038 0.000 1.075 114 I CA 1.901 63.172 61.300 -0.048 0.000 1.332 114 I CB -1.110 36.851 38.000 -0.065 0.000 1.033 114 I HN 0.516 nan 8.210 nan 0.000 0.410 115 Q N 0.242 120.014 119.800 -0.047 0.000 2.084 115 Q HA -0.154 4.186 4.340 0.002 0.000 0.202 115 Q C 2.496 178.491 176.000 -0.009 0.000 0.978 115 Q CA 1.397 57.184 55.803 -0.026 0.000 0.844 115 Q CB -0.156 28.567 28.738 -0.024 0.000 0.898 115 Q HN 0.390 nan 8.270 nan 0.000 0.426 116 V N 0.844 120.755 119.914 -0.005 0.000 2.237 116 V HA -0.272 3.849 4.120 0.002 0.000 0.245 116 V C 2.149 178.245 176.094 0.003 0.000 1.046 116 V CA 1.765 64.069 62.300 0.007 0.000 1.007 116 V CB -0.350 31.483 31.823 0.016 0.000 0.638 116 V HN 0.426 nan 8.190 nan 0.000 0.445 117 M N -0.260 119.338 119.600 -0.003 0.000 2.629 117 M HA -0.041 4.440 4.480 0.002 0.000 0.257 117 M C 1.510 177.807 176.300 -0.005 0.000 1.071 117 M CA 1.206 56.504 55.300 -0.004 0.000 1.077 117 M CB -0.159 32.437 32.600 -0.006 0.000 1.423 117 M HN 0.346 nan 8.290 nan 0.000 0.508 118 A N -0.967 121.849 122.820 -0.006 0.000 2.337 118 A HA 0.084 4.404 4.320 0.002 0.000 0.227 118 A C 1.226 178.809 177.584 -0.002 0.000 1.259 118 A CA 0.452 52.485 52.037 -0.006 0.000 0.870 118 A CB -0.128 18.866 19.000 -0.009 0.000 0.927 118 A HN 0.558 nan 8.150 nan 0.000 0.497 119 E N -1.044 119.156 120.200 0.000 0.000 2.703 119 E HA 0.136 4.487 4.350 0.002 0.000 0.214 119 E C 1.029 177.631 176.600 0.003 0.000 0.944 119 E CA 0.043 56.444 56.400 0.002 0.000 1.299 119 E CB 0.244 29.947 29.700 0.005 0.000 1.189 119 E HN 0.502 nan 8.360 nan 0.000 0.597 120 L N -0.898 120.326 121.223 0.002 0.000 2.592 120 L HA 0.468 4.809 4.340 0.002 0.000 0.227 120 L C 0.688 177.556 176.870 -0.003 0.000 1.127 120 L CA 0.006 54.847 54.840 0.001 0.000 0.884 120 L CB 0.385 42.446 42.059 0.003 0.000 1.065 120 L HN -0.007 nan 8.230 nan 0.000 0.457 121 S N 3.280 118.979 115.700 -0.002 0.000 2.439 121 S HA 0.370 4.841 4.470 0.002 0.000 0.282 121 S C -1.910 172.689 174.600 -0.002 0.000 1.170 121 S CA -1.186 57.012 58.200 -0.003 0.000 1.054 121 S CB 0.110 63.309 63.200 -0.001 0.000 0.956 121 S HN 0.264 nan 8.310 nan 0.000 0.490 122 P HA 0.027 nan 4.420 nan 0.000 0.252 122 P C -0.604 176.697 177.300 0.000 0.000 1.147 122 P CA 0.293 63.392 63.100 -0.002 0.000 0.779 122 P CB -0.291 31.409 31.700 -0.001 0.000 0.733 123 A N 3.299 126.119 122.820 -0.000 0.000 2.325 123 A HA 0.760 5.081 4.320 0.002 0.000 0.333 123 A C -0.155 177.429 177.584 0.001 0.000 1.155 123 A CA -0.220 51.818 52.037 0.001 0.000 0.814 123 A CB 1.417 20.418 19.000 0.001 0.000 1.206 123 A HN 0.603 nan 8.150 nan 0.000 0.482 124 A N 2.152 124.973 122.820 0.001 0.000 2.686 124 A HA 0.619 4.940 4.320 0.002 0.000 0.299 124 A C -0.820 176.765 177.584 0.002 0.000 1.151 124 A CA -0.391 51.647 52.037 0.002 0.000 0.851 124 A CB 0.618 19.619 19.000 0.003 0.000 1.448 124 A HN 0.462 nan 8.150 nan 0.000 0.404 125 K N 1.321 121.722 120.400 0.001 0.000 2.834 125 K HA 0.599 4.920 4.320 0.002 0.000 0.259 125 K C -0.836 175.764 176.600 0.001 0.000 1.158 125 K CA 0.481 56.768 56.287 0.001 0.000 1.068 125 K CB 1.085 33.586 32.500 0.001 0.000 1.324 125 K HN 1.064 nan 8.250 nan 0.000 0.552 126 T N 0.000 114.554 114.554 0.001 0.000 3.816 126 T HA 0.000 4.351 4.350 0.002 0.000 0.228 126 T CA 0.000 62.100 62.100 0.000 0.000 1.349 126 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 126 T HN 0.000 nan 8.240 nan 0.000 0.658