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 2xg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.410 177.584 -0.290 0.000 1.274 1 A CA 0.000 51.727 52.037 -0.517 0.000 0.836 1 A CB 0.000 18.118 19.000 -1.470 0.000 0.831 2 V N 3.323 123.118 119.914 -0.199 0.000 2.488 2 V HA 0.553 4.696 4.120 0.037 0.000 0.277 2 V C 0.416 176.491 176.094 -0.031 0.000 1.046 2 V CA 0.507 62.767 62.300 -0.066 0.000 0.986 2 V CB 0.838 32.669 31.823 0.014 0.000 0.989 2 V HN 0.811 nan 8.190 nan 0.000 0.475 3 S N 5.224 120.916 115.700 -0.013 0.000 2.634 3 S HA 0.856 5.348 4.470 0.037 0.000 0.296 3 S C -0.981 173.638 174.600 0.032 0.000 1.104 3 S CA -0.869 57.335 58.200 0.006 0.000 0.920 3 S CB 2.138 65.335 63.200 -0.005 0.000 1.111 3 S HN 0.459 nan 8.310 nan 0.000 0.493 4 L N 1.319 122.569 121.223 0.045 0.000 2.334 4 L HA 0.556 4.919 4.340 0.037 0.000 0.272 4 L C 0.334 177.225 176.870 0.036 0.000 1.020 4 L CA -0.339 54.538 54.840 0.062 0.000 0.812 4 L CB 1.380 43.502 42.059 0.106 0.000 1.264 4 L HN 0.925 nan 8.230 nan 0.000 0.439 5 D N 1.517 121.930 120.400 0.022 0.000 2.328 5 D HA 0.047 4.709 4.640 0.037 0.000 0.226 5 D C 0.049 176.361 176.300 0.020 0.000 1.066 5 D CA 0.090 54.099 54.000 0.014 0.000 0.861 5 D CB 0.064 40.866 40.800 0.003 0.000 0.912 5 D HN 0.559 nan 8.370 nan 0.000 0.521 6 R N -2.152 118.364 120.500 0.027 0.000 2.712 6 R HA 0.409 4.771 4.340 0.037 0.000 0.272 6 R C -0.132 176.196 176.300 0.048 0.000 1.032 6 R CA -0.554 55.568 56.100 0.036 0.000 0.874 6 R CB -0.028 30.289 30.300 0.028 0.000 1.256 6 R HN -0.122 nan 8.270 nan 0.000 0.468 7 T N -2.077 112.511 114.554 0.057 0.000 3.054 7 T HA 0.243 4.615 4.350 0.037 0.000 0.255 7 T C 0.324 175.067 174.700 0.072 0.000 1.035 7 T CA -0.282 61.857 62.100 0.065 0.000 0.941 7 T CB -0.105 68.803 68.868 0.067 0.000 1.026 7 T HN 0.681 nan 8.240 nan 0.000 0.533 8 R N -0.057 120.484 120.500 0.069 0.000 2.663 8 R HA 0.776 5.139 4.340 0.037 0.000 0.267 8 R C -2.151 174.180 176.300 0.052 0.000 1.038 8 R CA -0.914 55.224 56.100 0.063 0.000 0.886 8 R CB 1.080 31.488 30.300 0.180 0.000 1.249 8 R HN 0.099 nan 8.270 nan 0.000 0.463 9 A N 1.471 124.303 122.820 0.020 0.000 2.386 9 A HA 0.655 4.997 4.320 0.037 0.000 0.311 9 A C -1.036 176.626 177.584 0.130 0.000 1.068 9 A CA -0.785 51.271 52.037 0.031 0.000 0.743 9 A CB 2.147 21.121 19.000 -0.044 0.000 1.258 9 A HN 0.380 nan 8.150 nan 0.000 0.429 10 V N 2.156 122.157 119.914 0.144 0.000 2.384 10 V HA 0.363 4.505 4.120 0.037 0.000 0.287 10 V C -0.796 175.391 176.094 0.156 0.000 1.020 10 V CA -0.230 62.195 62.300 0.209 0.000 0.850 10 V CB 1.075 32.984 31.823 0.143 0.000 0.987 10 V HN 0.776 nan 8.190 nan 0.000 0.436 11 F N 4.216 124.218 119.950 0.087 0.000 2.371 11 F HA 0.405 4.950 4.527 0.030 0.000 0.363 11 F C 0.519 176.316 175.800 -0.004 0.000 1.122 11 F CA -0.549 57.488 58.000 0.062 0.000 1.129 11 F CB 0.825 39.908 39.000 0.140 0.000 1.173 11 F HN 0.571 nan 8.300 nan 0.000 0.489 12 D N 4.736 125.075 120.400 -0.102 0.000 2.342 12 D HA 0.098 4.760 4.640 0.037 0.000 0.260 12 D C 1.345 177.707 176.300 0.104 0.000 1.278 12 D CA 0.209 54.181 54.000 -0.047 0.000 0.910 12 D CB 1.443 42.172 40.800 -0.118 0.000 1.079 12 D HN 0.789 nan 8.370 nan 0.000 0.496 13 G N 2.519 111.365 108.800 0.077 0.000 2.564 13 G HA2 -0.220 3.762 3.960 0.037 0.000 0.216 13 G HA3 -0.220 3.762 3.960 0.037 0.000 0.216 13 G C 1.290 176.288 174.900 0.164 0.000 1.124 13 G CA 0.887 46.078 45.100 0.152 0.000 0.764 13 G HN 0.530 nan 8.290 nan 0.000 0.550 14 S N -0.494 115.252 115.700 0.076 0.000 2.558 14 S HA 0.173 4.665 4.470 0.037 0.000 0.217 14 S C 0.552 175.189 174.600 0.061 0.000 0.975 14 S CA -0.077 58.159 58.200 0.060 0.000 0.912 14 S CB 0.290 63.504 63.200 0.023 0.000 0.776 14 S HN 0.344 nan 8.310 nan 0.000 0.526 15 E N 0.281 120.521 120.200 0.066 0.000 2.299 15 E HA 0.583 4.956 4.350 0.037 0.000 0.260 15 E C 0.490 177.188 176.600 0.163 0.000 0.944 15 E CA -0.528 55.895 56.400 0.038 0.000 0.815 15 E CB 1.077 30.724 29.700 -0.087 0.000 1.252 15 E HN 0.155 nan 8.360 nan 0.000 0.418 16 K N -0.229 120.251 120.400 0.133 0.000 2.354 16 K HA 0.147 4.490 4.320 0.037 0.000 0.194 16 K C 0.916 177.696 176.600 0.300 0.000 1.045 16 K CA 0.954 57.373 56.287 0.219 0.000 1.026 16 K CB 0.280 32.851 32.500 0.118 0.000 0.866 16 K HN 0.518 nan 8.250 nan 0.000 0.530 17 S N -0.878 114.901 115.700 0.132 0.000 2.588 17 S HA 0.758 5.251 4.470 0.037 0.000 0.269 17 S C -0.650 173.846 174.600 -0.173 0.000 1.157 17 S CA -0.218 58.034 58.200 0.086 0.000 0.824 17 S CB 1.061 64.311 63.200 0.083 0.000 1.126 17 S HN 0.807 nan 8.310 nan 0.000 0.464 18 M N 0.269 119.778 119.600 -0.152 0.000 2.683 18 M HA 0.793 5.295 4.480 0.037 0.000 0.274 18 M C -1.085 175.153 176.300 -0.105 0.000 1.272 18 M CA -0.664 54.517 55.300 -0.199 0.000 0.833 18 M CB 1.807 34.191 32.600 -0.360 0.000 1.708 18 M HN 0.851 nan 8.290 nan 0.000 0.463 19 T N 0.048 114.539 114.554 -0.105 0.000 2.908 19 T HA 0.801 5.174 4.350 0.037 0.000 0.290 19 T C -0.872 173.759 174.700 -0.116 0.000 1.034 19 T CA -0.851 61.196 62.100 -0.089 0.000 1.010 19 T CB 1.654 70.489 68.868 -0.054 0.000 1.068 19 T HN 0.735 nan 8.240 nan 0.000 0.481 20 L N 1.991 123.132 121.223 -0.136 0.000 2.356 20 L HA 0.505 4.867 4.340 0.037 0.000 0.277 20 L C -0.731 176.096 176.870 -0.071 0.000 0.996 20 L CA -1.199 53.556 54.840 -0.142 0.000 0.822 20 L CB 1.833 43.722 42.059 -0.284 0.000 1.256 20 L HN 0.645 nan 8.230 nan 0.000 0.413 21 D N 3.642 124.018 120.400 -0.040 0.000 2.341 21 D HA 0.537 5.199 4.640 0.037 0.000 0.245 21 D C -0.049 176.257 176.300 0.009 0.000 1.106 21 D CA 0.207 54.201 54.000 -0.010 0.000 0.905 21 D CB 1.868 42.664 40.800 -0.006 0.000 1.202 21 D HN 0.460 nan 8.370 nan 0.000 0.426 22 I N -2.492 118.093 120.570 0.025 0.000 3.174 22 I HA 0.749 4.942 4.170 0.037 0.000 0.313 22 I C -0.841 175.294 176.117 0.029 0.000 1.155 22 I CA -0.819 60.505 61.300 0.040 0.000 0.977 22 I CB 2.484 40.527 38.000 0.071 0.000 1.248 22 I HN 0.250 nan 8.210 nan 0.000 0.453 23 S N 1.975 117.689 115.700 0.024 0.000 2.535 23 S HA 0.410 4.902 4.470 0.037 0.000 0.272 23 S C -1.746 172.854 174.600 -0.001 0.000 1.149 23 S CA -0.699 57.508 58.200 0.012 0.000 0.888 23 S CB 1.644 64.846 63.200 0.004 0.000 1.110 23 S HN 0.854 nan 8.310 nan 0.000 0.463 24 N N 2.444 121.143 118.700 -0.001 0.000 2.485 24 N HA 0.326 5.089 4.740 0.037 0.000 0.243 24 N C -0.050 175.431 175.510 -0.048 0.000 0.987 24 N CA -0.414 52.617 53.050 -0.031 0.000 0.940 24 N CB 0.952 39.450 38.487 0.019 0.000 1.122 24 N HN 0.618 nan 8.380 nan 0.000 0.509 25 D N 0.734 121.084 120.400 -0.084 0.000 2.355 25 D HA -0.077 4.586 4.640 0.037 0.000 0.218 25 D C -0.051 176.205 176.300 -0.074 0.000 1.004 25 D CA 0.307 54.268 54.000 -0.066 0.000 0.880 25 D CB 0.100 40.863 40.800 -0.063 0.000 0.911 25 D HN 0.476 nan 8.370 nan 0.000 0.528 26 N N 1.374 120.003 118.700 -0.118 0.000 2.431 26 N HA -0.051 4.711 4.740 0.037 0.000 0.265 26 N C 0.475 175.986 175.510 0.001 0.000 1.184 26 N CA 0.130 53.137 53.050 -0.073 0.000 0.943 26 N CB 0.864 39.267 38.487 -0.139 0.000 1.080 26 N HN -0.272 nan 8.380 nan 0.000 0.477 27 K N 2.825 123.233 120.400 0.013 0.000 2.417 27 K HA 0.133 4.475 4.320 0.037 0.000 0.196 27 K C 1.094 177.718 176.600 0.040 0.000 1.023 27 K CA 0.384 56.686 56.287 0.024 0.000 1.122 27 K CB 0.223 32.731 32.500 0.013 0.000 0.850 27 K HN 0.677 nan 8.250 nan 0.000 0.521 28 Q N -0.971 118.865 119.800 0.061 0.000 2.477 28 Q HA 0.377 4.740 4.340 0.037 0.000 0.252 28 Q C 0.014 176.064 176.000 0.082 0.000 0.869 28 Q CA 0.261 56.102 55.803 0.064 0.000 0.969 28 Q CB 0.772 29.547 28.738 0.061 0.000 1.144 28 Q HN 0.224 nan 8.270 nan 0.000 0.577 29 L N 2.155 123.461 121.223 0.139 0.000 2.381 29 L HA 0.512 4.875 4.340 0.037 0.000 0.268 29 L C -2.506 174.495 176.870 0.218 0.000 0.997 29 L CA -2.374 52.555 54.840 0.148 0.000 0.818 29 L CB 2.268 44.422 42.059 0.158 0.000 1.310 29 L HN -0.096 nan 8.230 nan 0.000 0.416 30 P HA 0.196 nan 4.420 nan 0.000 0.279 30 P C -1.673 175.671 177.300 0.073 0.000 1.239 30 P CA -0.067 63.104 63.100 0.118 0.000 0.789 30 P CB 0.697 32.422 31.700 0.041 0.000 0.933 31 Y N 0.426 120.739 120.300 0.021 0.000 2.499 31 Y HA 0.419 4.989 4.550 0.034 0.000 0.347 31 Y C 0.437 176.354 175.900 0.028 0.000 0.987 31 Y CA -1.094 57.020 58.100 0.024 0.000 1.044 31 Y CB 2.025 40.500 38.460 0.026 0.000 1.245 31 Y HN 0.094 nan 8.280 nan 0.000 0.461 32 L N 2.617 123.910 121.223 0.118 0.000 2.360 32 L HA 0.810 5.172 4.340 0.037 0.000 0.271 32 L C -0.321 176.630 176.870 0.136 0.000 1.057 32 L CA -1.024 53.877 54.840 0.102 0.000 0.803 32 L CB 1.338 43.431 42.059 0.056 0.000 1.207 32 L HN 0.680 nan 8.230 nan 0.000 0.445 33 A N 2.550 125.441 122.820 0.118 0.000 2.319 33 A HA 0.573 4.915 4.320 0.037 0.000 0.310 33 A C -0.760 176.899 177.584 0.125 0.000 1.152 33 A CA -0.581 51.529 52.037 0.122 0.000 0.783 33 A CB 0.994 20.061 19.000 0.113 0.000 1.184 33 A HN 0.752 nan 8.150 nan 0.000 0.474 34 Q N 0.762 120.653 119.800 0.152 0.000 2.230 34 Q HA 0.678 5.040 4.340 0.037 0.000 0.253 34 Q C -0.333 175.797 176.000 0.217 0.000 0.919 34 Q CA -0.523 55.402 55.803 0.203 0.000 0.908 34 Q CB 2.163 31.055 28.738 0.258 0.000 1.245 34 Q HN 0.858 nan 8.270 nan 0.000 0.437 35 A N 2.511 125.469 122.820 0.230 0.000 2.381 35 A HA 0.755 5.098 4.320 0.037 0.000 0.299 35 A C -1.753 175.965 177.584 0.223 0.000 1.049 35 A CA -0.567 51.507 52.037 0.061 0.000 0.715 35 A CB 0.604 19.719 19.000 0.192 0.000 1.222 35 A HN 0.795 nan 8.150 nan 0.000 0.428 36 W N 1.650 122.826 121.300 -0.206 0.000 3.074 36 W HA 0.790 5.463 4.660 0.021 0.000 0.332 36 W C -1.965 174.501 176.519 -0.089 0.000 1.253 36 W CA -0.979 56.314 57.345 -0.087 0.000 1.180 36 W CB 0.728 30.151 29.460 -0.063 0.000 1.445 36 W HN 0.524 nan 8.180 nan 0.000 0.573 37 I N 1.970 122.658 120.570 0.197 0.000 2.525 37 I HA 0.420 4.612 4.170 0.037 0.000 0.301 37 I C -0.238 176.046 176.117 0.280 0.000 0.992 37 I CA -1.035 60.352 61.300 0.145 0.000 1.162 37 I CB 1.909 39.980 38.000 0.119 0.000 1.332 37 I HN 0.566 nan 8.210 nan 0.000 0.458 38 E N 2.941 123.301 120.200 0.268 0.000 2.336 38 E HA 0.271 4.643 4.350 0.037 0.000 0.267 38 E C -1.108 175.719 176.600 0.380 0.000 0.906 38 E CA -0.872 55.718 56.400 0.317 0.000 0.781 38 E CB 2.004 31.863 29.700 0.265 0.000 1.261 38 E HN 0.627 nan 8.360 nan 0.000 0.436 39 N N -0.195 118.675 118.700 0.283 0.000 2.418 39 N HA -0.042 4.720 4.740 0.037 0.000 0.283 39 N C 0.691 176.251 175.510 0.082 0.000 1.267 39 N CA -0.222 52.910 53.050 0.136 0.000 0.975 39 N CB 0.214 38.751 38.487 0.083 0.000 1.167 39 N HN 0.643 nan 8.380 nan 0.000 0.581 40 E N -1.329 118.813 120.200 -0.096 0.000 2.265 40 E HA -0.196 4.177 4.350 0.037 0.000 0.196 40 E C 0.118 176.800 176.600 0.137 0.000 0.996 40 E CA 1.026 57.428 56.400 0.003 0.000 0.832 40 E CB -0.434 29.216 29.700 -0.083 0.000 0.756 40 E HN 0.463 nan 8.360 nan 0.000 0.491 41 N N 0.995 119.742 118.700 0.079 0.000 2.383 41 N HA -0.025 4.737 4.740 0.037 0.000 0.192 41 N C -0.321 175.209 175.510 0.033 0.000 1.141 41 N CA 0.436 53.522 53.050 0.059 0.000 0.851 41 N CB 0.316 38.825 38.487 0.036 0.000 0.976 41 N HN 0.280 nan 8.380 nan 0.000 0.465 42 Q N -0.195 119.634 119.800 0.050 0.000 2.461 42 Q HA -0.213 4.150 4.340 0.037 0.000 0.273 42 Q C -1.003 175.020 176.000 0.039 0.000 1.163 42 Q CA 0.842 56.629 55.803 -0.027 0.000 0.929 42 Q CB -1.858 26.737 28.738 -0.239 0.000 1.334 42 Q HN 0.534 nan 8.270 nan 0.000 0.499 43 E N 0.900 121.144 120.200 0.072 0.000 2.283 43 E HA 0.296 4.668 4.350 0.037 0.000 0.278 43 E C -0.228 176.448 176.600 0.126 0.000 1.027 43 E CA -0.565 55.881 56.400 0.077 0.000 0.843 43 E CB 0.963 30.696 29.700 0.056 0.000 1.062 43 E HN 0.074 nan 8.360 nan 0.000 0.401 44 K N 2.321 122.795 120.400 0.123 0.000 2.336 44 K HA 0.267 4.610 4.320 0.037 0.000 0.262 44 K C 0.242 176.923 176.600 0.134 0.000 0.992 44 K CA 0.240 56.627 56.287 0.167 0.000 0.927 44 K CB 0.285 32.815 32.500 0.049 0.000 0.956 44 K HN 0.477 nan 8.250 nan 0.000 0.495 45 I N -1.618 119.051 120.570 0.165 0.000 2.913 45 I HA 0.367 4.560 4.170 0.037 0.000 0.302 45 I C -0.376 175.804 176.117 0.104 0.000 1.246 45 I CA -0.852 60.520 61.300 0.119 0.000 1.010 45 I CB 1.738 39.824 38.000 0.143 0.000 1.259 45 I HN 0.587 nan 8.210 nan 0.000 0.434 46 I N 2.142 122.749 120.570 0.061 0.000 5.046 46 I HA 0.089 4.281 4.170 0.037 0.000 0.341 46 I C 1.510 177.642 176.117 0.026 0.000 1.257 46 I CA 1.495 62.824 61.300 0.047 0.000 1.421 46 I CB 0.610 38.624 38.000 0.025 0.000 1.495 46 I HN 0.850 nan 8.210 nan 0.000 0.518 47 T N -1.494 113.070 114.554 0.016 0.000 3.044 47 T HA 0.696 5.069 4.350 0.037 0.000 0.250 47 T C 0.933 175.626 174.700 -0.013 0.000 1.081 47 T CA 0.321 62.423 62.100 0.003 0.000 1.040 47 T CB 0.024 68.894 68.868 0.003 0.000 0.962 47 T HN 0.702 nan 8.240 nan 0.000 0.506 48 G N 1.653 110.441 108.800 -0.021 0.000 2.350 48 G HA2 0.380 4.363 3.960 0.037 0.000 0.304 48 G HA3 0.380 4.363 3.960 0.037 0.000 0.304 48 G C -2.726 172.145 174.900 -0.048 0.000 1.421 48 G CA -0.421 44.643 45.100 -0.060 0.000 0.934 48 G HN -0.090 nan 8.290 nan 0.000 0.632 49 P HA 0.269 nan 4.420 nan 0.000 0.255 49 P C 0.079 177.172 177.300 -0.344 0.000 1.248 49 P CA 0.265 63.247 63.100 -0.196 0.000 0.807 49 P CB 0.646 32.238 31.700 -0.180 0.000 1.150 50 V N 2.627 122.276 119.914 -0.442 0.000 2.604 50 V HA 0.471 4.613 4.120 0.037 0.000 0.305 50 V C 0.348 176.303 176.094 -0.230 0.000 1.043 50 V CA -1.010 61.011 62.300 -0.465 0.000 0.888 50 V CB 2.325 33.672 31.823 -0.793 0.000 0.995 50 V HN -0.001 nan 8.190 nan 0.000 0.429 51 I N 1.107 121.607 120.570 -0.116 0.000 2.785 51 I HA 1.028 5.220 4.170 0.037 0.000 0.302 51 I C -0.375 175.773 176.117 0.051 0.000 1.069 51 I CA -0.970 60.322 61.300 -0.014 0.000 1.045 51 I CB 2.420 40.421 38.000 0.002 0.000 1.236 51 I HN 0.653 nan 8.210 nan 0.000 0.429 52 A N 3.126 126.016 122.820 0.117 0.000 2.331 52 A HA 0.852 5.194 4.320 0.037 0.000 0.320 52 A C -0.261 177.412 177.584 0.147 0.000 1.138 52 A CA -0.378 51.766 52.037 0.177 0.000 0.790 52 A CB 1.173 20.375 19.000 0.338 0.000 1.206 52 A HN 0.920 nan 8.150 nan 0.000 0.470 53 T N 0.556 115.184 114.554 0.124 0.000 2.933 53 T HA 0.787 5.159 4.350 0.037 0.000 0.305 53 T C -3.225 171.532 174.700 0.095 0.000 1.092 53 T CA -1.788 60.371 62.100 0.098 0.000 1.008 53 T CB 2.044 70.953 68.868 0.068 0.000 1.102 53 T HN 0.415 nan 8.240 nan 0.000 0.469 54 P HA 0.300 nan 4.420 nan 0.000 0.274 54 P C -1.989 175.378 177.300 0.112 0.000 1.231 54 P CA -1.568 61.584 63.100 0.086 0.000 0.790 54 P CB 0.611 32.353 31.700 0.070 0.000 0.951 55 P HA 0.007 nan 4.420 nan 0.000 0.231 55 P C -0.007 177.366 177.300 0.120 0.000 1.168 55 P CA 0.813 63.989 63.100 0.127 0.000 0.779 55 P CB 0.454 32.213 31.700 0.099 0.000 0.844 56 V N 0.612 120.581 119.914 0.091 0.000 2.932 56 V HA 0.380 4.522 4.120 0.037 0.000 0.307 56 V C -0.533 175.605 176.094 0.073 0.000 1.147 56 V CA -0.714 61.636 62.300 0.083 0.000 0.951 56 V CB 2.255 34.111 31.823 0.056 0.000 1.031 56 V HN 0.137 nan 8.190 nan 0.000 0.426 57 Q N 2.489 122.334 119.800 0.076 0.000 2.482 57 Q HA 0.670 5.033 4.340 0.037 0.000 0.286 57 Q C -1.191 174.849 176.000 0.066 0.000 1.007 57 Q CA -1.106 54.736 55.803 0.065 0.000 0.801 57 Q CB 2.902 31.681 28.738 0.068 0.000 1.455 57 Q HN 0.654 nan 8.270 nan 0.000 0.398 58 R N 1.627 122.161 120.500 0.056 0.000 2.312 58 R HA 0.536 4.898 4.340 0.037 0.000 0.311 58 R C -1.249 175.090 176.300 0.064 0.000 1.004 58 R CA -0.397 55.737 56.100 0.057 0.000 0.902 58 R CB 0.743 31.067 30.300 0.040 0.000 1.073 58 R HN 0.690 nan 8.270 nan 0.000 0.457 59 L N 4.355 125.628 121.223 0.084 0.000 2.298 59 L HA 0.337 4.699 4.340 0.037 0.000 0.284 59 L C 0.137 177.061 176.870 0.089 0.000 1.013 59 L CA -0.909 53.981 54.840 0.083 0.000 0.824 59 L CB 1.650 43.764 42.059 0.092 0.000 1.221 59 L HN 0.560 nan 8.230 nan 0.000 0.418 60 E N 3.806 124.045 120.200 0.065 0.000 2.422 60 E HA 0.106 4.478 4.350 0.037 0.000 0.260 60 E C -2.225 174.419 176.600 0.073 0.000 1.108 60 E CA -1.729 54.709 56.400 0.062 0.000 0.943 60 E CB 0.049 29.775 29.700 0.043 0.000 0.961 60 E HN 0.243 nan 8.360 nan 0.000 0.443 61 P HA -0.047 nan 4.420 nan 0.000 0.261 61 P C 0.705 178.032 177.300 0.045 0.000 1.173 61 P CA 1.177 64.321 63.100 0.073 0.000 0.760 61 P CB 0.187 31.924 31.700 0.063 0.000 0.783 62 G N 1.770 110.589 108.800 0.032 0.000 2.184 62 G HA2 -0.223 3.760 3.960 0.037 0.000 0.264 62 G HA3 -0.223 3.760 3.960 0.037 0.000 0.264 62 G C 0.460 175.372 174.900 0.019 0.000 0.975 62 G CA 0.144 45.254 45.100 0.018 0.000 0.642 62 G HN 0.880 nan 8.290 nan 0.000 0.536 63 A N -0.131 122.706 122.820 0.029 0.000 2.351 63 A HA 0.666 5.008 4.320 0.037 0.000 0.257 63 A C 0.499 178.098 177.584 0.024 0.000 1.087 63 A CA 0.325 52.379 52.037 0.028 0.000 0.798 63 A CB 0.486 19.508 19.000 0.037 0.000 1.033 63 A HN 0.407 nan 8.150 nan 0.000 0.488 64 K N 0.689 121.102 120.400 0.022 0.000 2.207 64 K HA 0.651 4.993 4.320 0.037 0.000 0.255 64 K C -0.340 176.274 176.600 0.024 0.000 0.941 64 K CA -0.395 55.903 56.287 0.020 0.000 0.825 64 K CB 1.895 34.403 32.500 0.013 0.000 1.119 64 K HN 0.686 nan 8.250 nan 0.000 0.430 65 S N 1.576 117.292 115.700 0.027 0.000 2.929 65 S HA 0.681 5.174 4.470 0.037 0.000 0.311 65 S C -1.815 172.801 174.600 0.027 0.000 1.213 65 S CA -0.828 57.390 58.200 0.029 0.000 0.908 65 S CB 1.096 64.320 63.200 0.041 0.000 1.287 65 S HN 0.672 nan 8.310 nan 0.000 0.594 66 M N 0.609 120.228 119.600 0.031 0.000 2.622 66 M HA 0.778 5.281 4.480 0.037 0.000 0.276 66 M C -1.961 174.365 176.300 0.042 0.000 1.265 66 M CA -0.823 54.492 55.300 0.024 0.000 0.850 66 M CB 1.586 34.188 32.600 0.003 0.000 1.720 66 M HN 0.311 nan 8.290 nan 0.000 0.465 67 V N 1.312 121.245 119.914 0.030 0.000 2.604 67 V HA 0.638 4.781 4.120 0.037 0.000 0.305 67 V C -0.628 175.459 176.094 -0.011 0.000 1.043 67 V CA -0.634 61.698 62.300 0.054 0.000 0.888 67 V CB 1.976 33.883 31.823 0.140 0.000 0.995 67 V HN 0.904 nan 8.190 nan 0.000 0.429 68 R N 4.072 124.585 120.500 0.022 0.000 2.460 68 R HA 0.740 5.103 4.340 0.037 0.000 0.303 68 R C -1.604 174.716 176.300 0.033 0.000 0.968 68 R CA -0.634 55.471 56.100 0.009 0.000 0.889 68 R CB 1.184 31.499 30.300 0.025 0.000 1.123 68 R HN 0.711 nan 8.270 nan 0.000 0.455 69 L N 3.606 124.854 121.223 0.041 0.000 2.313 69 L HA 0.481 4.843 4.340 0.037 0.000 0.283 69 L C -0.560 176.438 176.870 0.213 0.000 1.013 69 L CA -0.672 54.237 54.840 0.114 0.000 0.816 69 L CB 1.942 44.090 42.059 0.148 0.000 1.236 69 L HN 0.751 nan 8.230 nan 0.000 0.419 70 S N 0.096 115.873 115.700 0.128 0.000 2.634 70 S HA 0.772 5.265 4.470 0.037 0.000 0.296 70 S C -0.285 174.306 174.600 -0.015 0.000 1.104 70 S CA -0.896 57.385 58.200 0.135 0.000 0.920 70 S CB 2.014 65.266 63.200 0.088 0.000 1.111 70 S HN 0.624 nan 8.310 nan 0.000 0.493 71 T N -0.744 113.800 114.554 -0.017 0.000 2.925 71 T HA 0.738 5.110 4.350 0.037 0.000 0.285 71 T C 0.241 174.897 174.700 -0.074 0.000 1.021 71 T CA -0.676 61.331 62.100 -0.154 0.000 1.042 71 T CB 1.158 69.922 68.868 -0.173 0.000 1.037 71 T HN 0.814 nan 8.240 nan 0.000 0.481 72 T N -0.973 113.519 114.554 -0.103 0.000 2.923 72 T HA 0.499 4.871 4.350 0.037 0.000 0.281 72 T C -1.942 172.727 174.700 -0.051 0.000 0.995 72 T CA -2.037 60.028 62.100 -0.058 0.000 0.985 72 T CB 0.789 69.624 68.868 -0.055 0.000 1.114 72 T HN 0.271 nan 8.240 nan 0.000 0.548 73 P HA -0.033 nan 4.420 nan 0.000 0.219 73 P C 0.932 178.217 177.300 -0.025 0.000 1.146 73 P CA 0.813 63.903 63.100 -0.016 0.000 0.808 73 P CB -0.044 31.653 31.700 -0.006 0.000 0.779 74 D N -1.078 119.300 120.400 -0.036 0.000 2.351 74 D HA -0.119 4.543 4.640 0.037 0.000 0.216 74 D C 1.697 177.958 176.300 -0.066 0.000 0.968 74 D CA 0.534 54.511 54.000 -0.039 0.000 0.899 74 D CB -0.434 40.347 40.800 -0.033 0.000 0.907 74 D HN 0.158 nan 8.370 nan 0.000 0.514 75 I N 1.275 121.781 120.570 -0.106 0.000 2.335 75 I HA -0.287 3.905 4.170 0.037 0.000 0.251 75 I C 2.244 178.302 176.117 -0.098 0.000 1.129 75 I CA 1.121 62.310 61.300 -0.184 0.000 1.402 75 I CB -0.257 37.587 38.000 -0.260 0.000 1.069 75 I HN -0.054 nan 8.210 nan 0.000 0.424 76 S N -0.372 115.313 115.700 -0.026 0.000 2.440 76 S HA -0.209 4.284 4.470 0.037 0.000 0.238 76 S C 1.921 176.530 174.600 0.015 0.000 1.010 76 S CA 0.985 59.196 58.200 0.018 0.000 0.972 76 S CB -0.475 62.738 63.200 0.021 0.000 0.774 76 S HN 0.315 nan 8.310 nan 0.000 0.501 77 K N 1.008 121.406 120.400 -0.003 0.000 2.439 77 K HA 0.344 4.687 4.320 0.037 0.000 0.197 77 K C 0.540 177.147 176.600 0.012 0.000 1.041 77 K CA 0.065 56.354 56.287 0.004 0.000 0.970 77 K CB -0.542 31.957 32.500 -0.002 0.000 0.773 77 K HN 0.489 nan 8.250 nan 0.000 0.479 78 L N 1.840 123.069 121.223 0.010 0.000 2.464 78 L HA 0.171 4.533 4.340 0.037 0.000 0.264 78 L C -1.977 174.941 176.870 0.079 0.000 1.199 78 L CA -2.143 52.721 54.840 0.040 0.000 0.818 78 L CB 0.065 42.138 42.059 0.023 0.000 1.102 78 L HN -0.084 nan 8.230 nan 0.000 0.473 79 P HA 0.022 nan 4.420 nan 0.000 0.268 79 P C -0.400 176.954 177.300 0.089 0.000 1.205 79 P CA -0.206 62.929 63.100 0.058 0.000 0.771 79 P CB 0.478 32.195 31.700 0.029 0.000 0.858 80 Q N 1.560 121.392 119.800 0.053 0.000 2.360 80 Q HA 0.000 4.363 4.340 0.037 0.000 0.202 80 Q C 0.240 176.231 176.000 -0.016 0.000 0.915 80 Q CA 0.700 56.529 55.803 0.044 0.000 0.943 80 Q CB 0.119 28.882 28.738 0.042 0.000 1.064 80 Q HN 0.596 nan 8.270 nan 0.000 0.511 81 D N -0.514 119.860 120.400 -0.044 0.000 2.501 81 D HA 0.074 4.736 4.640 0.037 0.000 0.224 81 D C 0.150 176.349 176.300 -0.169 0.000 1.202 81 D CA -0.268 53.673 54.000 -0.099 0.000 0.829 81 D CB 0.321 41.072 40.800 -0.081 0.000 1.023 81 D HN 0.132 nan 8.370 nan 0.000 0.499 82 R N -1.440 118.967 120.500 -0.156 0.000 2.690 82 R HA 0.439 4.801 4.340 0.037 0.000 0.269 82 R C -1.099 175.132 176.300 -0.114 0.000 1.037 82 R CA -0.886 55.081 56.100 -0.221 0.000 0.877 82 R CB 0.998 31.183 30.300 -0.191 0.000 1.255 82 R HN -0.220 nan 8.270 nan 0.000 0.467 83 E N 1.009 121.137 120.200 -0.119 0.000 2.398 83 E HA 0.217 4.590 4.350 0.037 0.000 0.263 83 E C -0.568 176.230 176.600 0.329 0.000 1.046 83 E CA -0.004 56.484 56.400 0.147 0.000 0.908 83 E CB 1.262 31.138 29.700 0.293 0.000 0.963 83 E HN 0.426 nan 8.360 nan 0.000 0.431 84 S N 1.426 117.385 115.700 0.430 0.000 2.537 84 S HA 0.403 4.896 4.470 0.037 0.000 0.301 84 S C -0.930 173.784 174.600 0.190 0.000 1.092 84 S CA -0.755 57.636 58.200 0.319 0.000 1.048 84 S CB 1.125 64.437 63.200 0.186 0.000 1.053 84 S HN 0.303 nan 8.310 nan 0.000 0.501 85 L N 2.974 124.091 121.223 -0.176 0.000 2.295 85 L HA 0.713 5.076 4.340 0.037 0.000 0.285 85 L C -1.561 174.875 176.870 -0.723 0.000 1.035 85 L CA 0.069 54.599 54.840 -0.516 0.000 0.806 85 L CB 0.039 41.657 42.059 -0.735 0.000 1.214 85 L HN 0.581 nan 8.230 nan 0.000 0.426 86 F N 3.336 123.059 119.950 -0.377 0.000 2.679 86 F HA 0.584 5.137 4.527 0.045 0.000 0.341 86 F C -1.007 174.481 175.800 -0.519 0.000 1.095 86 F CA -0.482 57.359 58.000 -0.266 0.000 1.004 86 F CB 1.455 40.384 39.000 -0.118 0.000 1.388 86 F HN 0.224 nan 8.300 nan 0.000 0.505 87 Y N 0.241 120.606 120.300 0.108 0.000 2.425 87 Y HA 0.448 5.019 4.550 0.035 0.000 0.344 87 Y C -0.944 174.957 175.900 0.003 0.000 0.969 87 Y CA -1.023 57.071 58.100 -0.009 0.000 1.052 87 Y CB 1.871 40.291 38.460 -0.066 0.000 1.215 87 Y HN 0.379 nan 8.280 nan 0.000 0.451 88 F N 4.219 124.149 119.950 -0.033 0.000 2.421 88 F HA 0.529 5.070 4.527 0.023 0.000 0.337 88 F C -0.743 174.900 175.800 -0.261 0.000 1.105 88 F CA -0.623 57.294 58.000 -0.139 0.000 1.049 88 F CB 0.764 39.704 39.000 -0.101 0.000 1.139 88 F HN 0.463 nan 8.300 nan 0.000 0.479 89 N N 6.883 124.672 118.700 -1.519 0.000 2.258 89 N HA 0.462 5.224 4.740 0.037 0.000 0.299 89 N C -1.895 172.716 175.510 -1.500 0.000 1.047 89 N CA -0.597 51.591 53.050 -1.436 0.000 0.814 89 N CB 2.737 39.967 38.487 -2.095 0.000 1.413 89 N HN 0.601 nan 8.380 nan 0.000 0.478 90 L N 2.245 122.981 121.223 -0.812 0.000 2.441 90 L HA 0.453 4.815 4.340 0.037 0.000 0.270 90 L C -0.976 175.791 176.870 -0.171 0.000 0.973 90 L CA -0.514 54.083 54.840 -0.406 0.000 0.842 90 L CB 1.695 43.678 42.059 -0.128 0.000 1.239 90 L HN 0.529 nan 8.230 nan 0.000 0.406 91 R N 4.028 124.521 120.500 -0.012 0.000 2.513 91 R HA 0.354 4.716 4.340 0.037 0.000 0.301 91 R C -0.620 175.759 176.300 0.132 0.000 0.968 91 R CA -0.560 55.606 56.100 0.109 0.000 0.872 91 R CB 1.623 32.099 30.300 0.292 0.000 1.177 91 R HN 0.707 nan 8.270 nan 0.000 0.444 92 E N 5.269 125.542 120.200 0.122 0.000 2.343 92 E HA 0.188 4.560 4.350 0.037 0.000 0.269 92 E C -0.744 175.949 176.600 0.155 0.000 1.047 92 E CA -0.521 55.978 56.400 0.165 0.000 0.874 92 E CB 1.153 30.975 29.700 0.204 0.000 1.033 92 E HN 0.510 nan 8.360 nan 0.000 0.409 93 I N 3.425 124.079 120.570 0.139 0.000 2.359 93 I HA 0.267 4.460 4.170 0.037 0.000 0.284 93 I C -2.275 173.834 176.117 -0.014 0.000 1.018 93 I CA -2.611 58.728 61.300 0.065 0.000 1.173 93 I CB 1.386 39.404 38.000 0.030 0.000 1.326 93 I HN 0.358 nan 8.210 nan 0.000 0.462 94 P HA 0.166 nan 4.420 nan 0.000 0.272 94 P C -2.394 174.685 177.300 -0.368 0.000 1.223 94 P CA -1.138 61.728 63.100 -0.390 0.000 0.784 94 P CB -0.225 31.427 31.700 -0.080 0.000 0.923 95 P HA 0.128 nan 4.420 nan 0.000 0.268 95 P C -0.335 176.869 177.300 -0.160 0.000 1.205 95 P CA 0.048 62.985 63.100 -0.273 0.000 0.771 95 P CB 0.589 32.128 31.700 -0.269 0.000 0.858 96 R N 1.443 121.883 120.500 -0.101 0.000 2.421 96 R HA 0.204 4.567 4.340 0.037 0.000 0.305 96 R C 0.616 176.886 176.300 -0.051 0.000 1.039 96 R CA 0.122 56.185 56.100 -0.063 0.000 1.003 96 R CB 0.063 30.335 30.300 -0.046 0.000 0.959 96 R HN 0.551 nan 8.270 nan 0.000 0.427 97 S N 1.823 117.500 115.700 -0.037 0.000 2.525 97 S HA 0.155 4.647 4.470 0.037 0.000 0.278 97 S C 0.188 174.777 174.600 -0.018 0.000 1.234 97 S CA -0.951 57.234 58.200 -0.024 0.000 1.058 97 S CB 1.646 64.837 63.200 -0.014 0.000 0.983 97 S HN 0.629 nan 8.310 nan 0.000 0.495 98 E N 1.140 121.331 120.200 -0.015 0.000 2.296 98 E HA 0.107 4.480 4.350 0.037 0.000 0.196 98 E C -0.223 176.373 176.600 -0.007 0.000 1.143 98 E CA -0.145 56.248 56.400 -0.012 0.000 1.145 98 E CB 0.081 29.774 29.700 -0.011 0.000 1.215 98 E HN 0.538 nan 8.360 nan 0.000 0.447 99 K N 1.336 121.732 120.400 -0.006 0.000 2.350 99 K HA 0.249 4.591 4.320 0.037 0.000 0.279 99 K C -0.050 176.549 176.600 -0.002 0.000 1.027 99 K CA -0.351 55.934 56.287 -0.003 0.000 0.969 99 K CB 0.780 33.280 32.500 -0.000 0.000 0.954 99 K HN 0.088 nan 8.250 nan 0.000 0.474 100 A N 3.845 126.664 122.820 -0.001 0.000 2.477 100 A HA 0.078 4.420 4.320 0.037 0.000 0.246 100 A C -0.165 177.419 177.584 0.001 0.000 1.078 100 A CA -0.254 51.782 52.037 -0.001 0.000 0.770 100 A CB 0.004 19.004 19.000 -0.001 0.000 1.011 100 A HN 0.983 nan 8.150 nan 0.000 0.494 101 N N -1.143 117.557 118.700 0.000 0.000 2.727 101 N HA -0.148 4.614 4.740 0.037 0.000 0.251 101 N C -0.344 175.168 175.510 0.003 0.000 1.040 101 N CA 1.260 54.310 53.050 0.002 0.000 0.712 101 N CB -2.015 36.473 38.487 0.002 0.000 0.912 101 N HN 1.357 nan 8.380 nan 0.000 0.545 102 V N -2.822 117.094 119.914 0.003 0.000 2.864 102 V HA 0.843 4.985 4.120 0.037 0.000 0.314 102 V C 0.076 176.174 176.094 0.006 0.000 1.073 102 V CA -1.308 60.995 62.300 0.005 0.000 0.956 102 V CB 2.547 34.374 31.823 0.006 0.000 1.023 102 V HN 0.154 nan 8.190 nan 0.000 0.435 103 L N 2.401 123.630 121.223 0.010 0.000 2.313 103 L HA 0.676 5.038 4.340 0.037 0.000 0.283 103 L C -0.334 176.546 176.870 0.017 0.000 1.013 103 L CA -0.013 54.834 54.840 0.012 0.000 0.816 103 L CB 1.533 43.599 42.059 0.012 0.000 1.236 103 L HN 1.001 nan 8.230 nan 0.000 0.419 104 Q N 4.351 124.162 119.800 0.018 0.000 2.312 104 Q HA 0.548 4.910 4.340 0.037 0.000 0.263 104 Q C -1.397 174.624 176.000 0.035 0.000 0.995 104 Q CA -0.777 55.042 55.803 0.026 0.000 0.853 104 Q CB 1.643 30.392 28.738 0.018 0.000 1.300 104 Q HN 0.656 nan 8.270 nan 0.000 0.448 105 I N 2.543 123.143 120.570 0.050 0.000 2.377 105 I HA 0.532 4.724 4.170 0.037 0.000 0.293 105 I C -0.568 175.595 176.117 0.076 0.000 0.987 105 I CA -0.504 60.828 61.300 0.053 0.000 1.185 105 I CB 1.346 39.374 38.000 0.046 0.000 1.341 105 I HN 0.698 nan 8.210 nan 0.000 0.455 106 A N 6.979 129.841 122.820 0.070 0.000 2.310 106 A HA 0.526 4.868 4.320 0.037 0.000 0.304 106 A C -0.709 176.918 177.584 0.073 0.000 1.231 106 A CA -0.583 51.509 52.037 0.091 0.000 0.799 106 A CB 0.948 19.999 19.000 0.085 0.000 1.162 106 A HN 0.615 nan 8.150 nan 0.000 0.486 107 L N 1.797 123.060 121.223 0.067 0.000 2.499 107 L HA 0.221 4.583 4.340 0.037 0.000 0.273 107 L C 0.421 177.316 176.870 0.043 0.000 1.195 107 L CA 1.004 55.868 54.840 0.040 0.000 0.882 107 L CB 0.536 42.607 42.059 0.019 0.000 1.133 107 L HN 0.755 nan 8.230 nan 0.000 0.483 108 Q N 3.123 122.939 119.800 0.028 0.000 2.331 108 Q HA 0.408 4.770 4.340 0.037 0.000 0.267 108 Q C -1.250 174.729 176.000 -0.035 0.000 1.006 108 Q CA -0.607 55.198 55.803 0.004 0.000 0.818 108 Q CB 1.366 30.127 28.738 0.037 0.000 1.276 108 Q HN 0.739 nan 8.270 nan 0.000 0.450 109 T N 4.375 118.886 114.554 -0.072 0.000 2.749 109 T HA 0.322 4.694 4.350 0.037 0.000 0.287 109 T C -0.797 173.819 174.700 -0.139 0.000 0.970 109 T CA -0.411 61.649 62.100 -0.065 0.000 0.980 109 T CB 0.791 69.646 68.868 -0.022 0.000 0.924 109 T HN 0.385 nan 8.240 nan 0.000 0.456 110 K N 4.860 125.206 120.400 -0.091 0.000 2.450 110 K HA 0.574 4.916 4.320 0.037 0.000 0.257 110 K C -0.575 176.044 176.600 0.033 0.000 0.953 110 K CA -0.745 55.486 56.287 -0.093 0.000 0.844 110 K CB 0.622 33.057 32.500 -0.109 0.000 1.103 110 K HN 0.714 nan 8.250 nan 0.000 0.429 111 I N 0.076 120.698 120.570 0.087 0.000 2.797 111 I HA 0.495 4.687 4.170 0.037 0.000 0.307 111 I C -0.721 175.437 176.117 0.069 0.000 1.033 111 I CA -1.208 60.155 61.300 0.105 0.000 1.071 111 I CB 1.768 39.828 38.000 0.100 0.000 1.255 111 I HN 0.339 nan 8.210 nan 0.000 0.445 112 K N 3.040 123.373 120.400 -0.112 0.000 2.326 112 K HA 0.398 4.741 4.320 0.037 0.000 0.275 112 K C -0.930 175.300 176.600 -0.617 0.000 1.018 112 K CA -0.351 55.590 56.287 -0.577 0.000 0.962 112 K CB 1.008 33.037 32.500 -0.785 0.000 0.953 112 K HN 0.488 nan 8.250 nan 0.000 0.475 113 L N 4.289 125.104 121.223 -0.681 0.000 2.377 113 L HA 0.386 4.748 4.340 0.037 0.000 0.270 113 L C -1.671 175.014 176.870 -0.308 0.000 0.991 113 L CA -0.200 54.446 54.840 -0.324 0.000 0.851 113 L CB 0.420 42.465 42.059 -0.024 0.000 1.218 113 L HN 0.423 nan 8.230 nan 0.000 0.420 114 F N 4.847 124.847 119.950 0.082 0.000 2.404 114 F HA 0.299 4.850 4.527 0.040 0.000 0.358 114 F C -0.277 175.678 175.800 0.259 0.000 1.120 114 F CA -0.359 57.713 58.000 0.119 0.000 1.144 114 F CB 0.704 39.768 39.000 0.106 0.000 1.133 114 F HN 0.444 nan 8.300 nan 0.000 0.495 115 Y N 4.891 125.409 120.300 0.363 0.000 2.365 115 Y HA 0.363 4.935 4.550 0.037 0.000 0.340 115 Y C -0.083 175.984 175.900 0.278 0.000 1.016 115 Y CA -0.956 57.329 58.100 0.307 0.000 1.196 115 Y CB 0.438 39.067 38.460 0.282 0.000 1.167 115 Y HN 0.534 nan 8.280 nan 0.000 0.509 116 R N 8.749 129.079 120.500 -0.282 0.000 2.312 116 R HA 0.419 4.782 4.340 0.037 0.000 0.310 116 R C -2.830 173.212 176.300 -0.430 0.000 1.064 116 R CA -2.246 53.723 56.100 -0.218 0.000 0.983 116 R CB 0.626 30.909 30.300 -0.029 0.000 1.139 116 R HN 0.453 nan 8.270 nan 0.000 0.536 117 P HA -0.062 nan 4.420 nan 0.000 0.266 117 P C 0.297 177.522 177.300 -0.125 0.000 1.193 117 P CA 0.315 63.249 63.100 -0.277 0.000 0.770 117 P CB 0.872 32.524 31.700 -0.081 0.000 0.836 118 A N 3.929 126.716 122.820 -0.054 0.000 1.954 118 A HA -0.304 4.038 4.320 0.037 0.000 0.222 118 A C 2.115 179.686 177.584 -0.020 0.000 1.199 118 A CA 2.651 54.678 52.037 -0.017 0.000 0.657 118 A CB -1.747 17.262 19.000 0.015 0.000 0.823 118 A HN 0.586 nan 8.150 nan 0.000 0.463 119 A N -0.441 122.363 122.820 -0.026 0.000 2.119 119 A HA 0.179 4.521 4.320 0.037 0.000 0.217 119 A C 1.665 179.224 177.584 -0.042 0.000 1.153 119 A CA 1.206 53.226 52.037 -0.028 0.000 0.692 119 A CB -0.629 18.354 19.000 -0.029 0.000 0.799 119 A HN 1.159 nan 8.150 nan 0.000 0.458 120 I N -3.909 116.626 120.570 -0.059 0.000 3.856 120 I HA 0.348 4.540 4.170 0.037 0.000 0.330 120 I C 0.210 176.345 176.117 0.030 0.000 1.546 120 I CA -0.615 60.651 61.300 -0.056 0.000 1.132 120 I CB -0.030 37.833 38.000 -0.228 0.000 1.157 120 I HN -0.026 nan 8.210 nan 0.000 0.440 121 K N 2.743 123.146 120.400 0.005 0.000 2.485 121 K HA 0.173 4.516 4.320 0.037 0.000 0.277 121 K C 0.159 176.771 176.600 0.021 0.000 0.990 121 K CA 0.508 56.799 56.287 0.007 0.000 0.994 121 K CB 0.623 33.123 32.500 -0.001 0.000 0.906 121 K HN 0.496 nan 8.250 nan 0.000 0.488 122 T N 1.313 115.869 114.554 0.003 0.000 2.932 122 T HA 0.479 4.851 4.350 0.037 0.000 0.289 122 T C -0.148 174.585 174.700 0.054 0.000 1.039 122 T CA -1.070 61.041 62.100 0.018 0.000 1.024 122 T CB 1.440 70.290 68.868 -0.029 0.000 1.090 122 T HN 0.576 nan 8.240 nan 0.000 0.496 123 R N 0.960 121.507 120.500 0.078 0.000 2.532 123 R HA 0.487 4.849 4.340 0.037 0.000 0.272 123 R C -2.561 173.809 176.300 0.118 0.000 1.032 123 R CA -1.976 54.171 56.100 0.078 0.000 1.089 123 R CB 0.098 30.434 30.300 0.061 0.000 1.098 123 R HN 0.445 nan 8.270 nan 0.000 0.526 124 P HA -0.079 nan 4.420 nan 0.000 0.260 124 P C -0.724 176.650 177.300 0.124 0.000 1.172 124 P CA 0.688 63.873 63.100 0.141 0.000 0.760 124 P CB 0.313 32.045 31.700 0.054 0.000 0.773 125 N N -0.482 118.352 118.700 0.222 0.000 2.948 125 N HA -0.184 4.578 4.740 0.037 0.000 0.239 125 N C 0.222 175.781 175.510 0.082 0.000 0.954 125 N CA 0.833 53.962 53.050 0.133 0.000 0.941 125 N CB -1.380 37.108 38.487 0.002 0.000 1.101 125 N HN 0.609 nan 8.380 nan 0.000 0.579 126 E N 0.901 121.170 120.200 0.114 0.000 2.413 126 E HA 0.235 4.607 4.350 0.037 0.000 0.263 126 E C -0.532 176.038 176.600 -0.050 0.000 1.015 126 E CA 0.045 56.500 56.400 0.093 0.000 0.916 126 E CB 0.713 30.531 29.700 0.196 0.000 0.947 126 E HN 0.041 nan 8.360 nan 0.000 0.440 127 V N 6.547 126.408 119.914 -0.088 0.000 2.350 127 V HA 0.138 4.280 4.120 0.037 0.000 0.285 127 V C -0.147 175.841 176.094 -0.177 0.000 1.014 127 V CA -0.514 61.604 62.300 -0.304 0.000 0.831 127 V CB 0.650 32.364 31.823 -0.182 0.000 1.000 127 V HN 0.897 nan 8.190 nan 0.000 0.433 128 W N 2.558 123.754 121.300 -0.174 0.000 3.107 128 W HA 0.277 4.959 4.660 0.037 0.000 0.293 128 W C 1.215 177.637 176.519 -0.161 0.000 1.239 128 W CA -0.325 56.945 57.345 -0.125 0.000 1.653 128 W CB -0.234 29.185 29.460 -0.068 0.000 1.068 128 W HN 0.455 nan 8.180 nan 0.000 0.615 129 Q N 1.838 121.236 119.800 -0.669 0.000 2.437 129 Q HA -0.153 4.210 4.340 0.037 0.000 0.210 129 Q C 1.452 177.256 176.000 -0.327 0.000 0.972 129 Q CA 1.791 57.227 55.803 -0.613 0.000 0.903 129 Q CB -0.508 27.371 28.738 -1.432 0.000 0.967 129 Q HN 0.458 nan 8.270 nan 0.000 0.486 130 D N -0.616 119.628 120.400 -0.259 0.000 2.363 130 D HA -0.133 4.529 4.640 0.037 0.000 0.226 130 D C 0.858 177.082 176.300 -0.127 0.000 1.020 130 D CA 0.381 54.261 54.000 -0.200 0.000 0.892 130 D CB -0.036 40.652 40.800 -0.187 0.000 0.900 130 D HN 0.293 nan 8.370 nan 0.000 0.531 131 Q N -0.113 119.662 119.800 -0.041 0.000 2.360 131 Q HA 0.225 4.588 4.340 0.037 0.000 0.202 131 Q C 0.567 176.602 176.000 0.059 0.000 0.915 131 Q CA -0.213 55.599 55.803 0.015 0.000 0.943 131 Q CB 0.623 29.397 28.738 0.060 0.000 1.064 131 Q HN 0.334 nan 8.270 nan 0.000 0.511 132 L N 1.185 122.465 121.223 0.095 0.000 2.483 132 L HA 0.066 4.428 4.340 0.037 0.000 0.276 132 L C -0.112 176.916 176.870 0.263 0.000 1.213 132 L CA 0.273 55.214 54.840 0.169 0.000 0.843 132 L CB 0.326 42.510 42.059 0.207 0.000 1.107 132 L HN 0.099 nan 8.230 nan 0.000 0.487 133 I N 3.094 123.771 120.570 0.179 0.000 2.436 133 I HA 0.327 4.520 4.170 0.037 0.000 0.289 133 I C -0.386 175.777 176.117 0.077 0.000 1.010 133 I CA -0.121 61.282 61.300 0.173 0.000 1.098 133 I CB 1.762 39.831 38.000 0.115 0.000 1.266 133 I HN 0.330 nan 8.210 nan 0.000 0.434 134 L N 6.037 127.271 121.223 0.018 0.000 2.307 134 L HA 0.507 4.869 4.340 0.037 0.000 0.282 134 L C -0.672 176.283 176.870 0.142 0.000 1.051 134 L CA -0.570 54.253 54.840 -0.028 0.000 0.804 134 L CB 0.864 42.707 42.059 -0.361 0.000 1.197 134 L HN 0.560 nan 8.230 nan 0.000 0.431 135 N N 2.150 120.978 118.700 0.213 0.000 2.399 135 N HA 0.240 5.002 4.740 0.037 0.000 0.280 135 N C -0.820 174.798 175.510 0.181 0.000 1.008 135 N CA -0.848 52.308 53.050 0.176 0.000 0.894 135 N CB 1.667 40.212 38.487 0.097 0.000 1.273 135 N HN 0.344 nan 8.380 nan 0.000 0.486 136 K N 1.838 122.290 120.400 0.088 0.000 2.451 136 K HA 0.198 4.541 4.320 0.037 0.000 0.280 136 K C -0.208 176.307 176.600 -0.143 0.000 1.020 136 K CA 0.125 56.283 56.287 -0.214 0.000 1.008 136 K CB 0.364 32.739 32.500 -0.208 0.000 0.917 136 K HN 0.509 nan 8.250 nan 0.000 0.478 137 V N -0.870 118.924 119.914 -0.200 0.000 3.165 137 V HA 0.400 4.542 4.120 0.037 0.000 0.309 137 V C -0.070 175.945 176.094 -0.133 0.000 1.267 137 V CA -1.137 61.093 62.300 -0.117 0.000 1.067 137 V CB 1.612 33.398 31.823 -0.062 0.000 1.082 137 V HN 0.598 nan 8.190 nan 0.000 0.451 138 S N 1.132 116.780 115.700 -0.086 0.000 2.596 138 S HA 0.411 4.904 4.470 0.037 0.000 0.298 138 S C 1.352 175.902 174.600 -0.083 0.000 1.255 138 S CA 1.090 59.244 58.200 -0.077 0.000 1.083 138 S CB -0.147 63.024 63.200 -0.049 0.000 0.837 138 S HN 2.498 nan 8.310 nan 0.000 0.499 139 G N 2.339 111.082 108.800 -0.096 0.000 2.189 139 G HA2 -0.116 3.867 3.960 0.037 0.000 0.267 139 G HA3 -0.116 3.867 3.960 0.037 0.000 0.267 139 G C 0.530 175.373 174.900 -0.096 0.000 0.975 139 G CA 0.258 45.308 45.100 -0.083 0.000 0.644 139 G HN 1.384 nan 8.290 nan 0.000 0.537 140 G N -1.750 106.951 108.800 -0.166 0.000 2.552 140 G HA2 0.542 4.524 3.960 0.037 0.000 0.137 140 G HA3 0.542 4.524 3.960 0.037 0.000 0.137 140 G C -1.464 173.211 174.900 -0.374 0.000 1.135 140 G CA -0.125 44.870 45.100 -0.173 0.000 1.047 140 G HN 0.720 nan 8.290 nan 0.000 0.501 141 Y N 0.157 120.478 120.300 0.035 0.000 2.477 141 Y HA 0.715 5.288 4.550 0.037 0.000 0.347 141 Y C 0.375 176.292 175.900 0.029 0.000 0.981 141 Y CA -0.729 57.386 58.100 0.025 0.000 1.033 141 Y CB 2.343 40.817 38.460 0.024 0.000 1.245 141 Y HN 0.545 nan 8.280 nan 0.000 0.455 142 R N 4.062 124.665 120.500 0.172 0.000 2.207 142 R HA 0.574 4.936 4.340 0.037 0.000 0.334 142 R C -1.459 174.917 176.300 0.127 0.000 1.013 142 R CA -0.192 55.979 56.100 0.119 0.000 0.858 142 R CB 0.263 30.607 30.300 0.073 0.000 1.094 142 R HN 0.728 nan 8.270 nan 0.000 0.457 143 I N 4.126 124.759 120.570 0.105 0.000 2.336 143 I HA 0.221 4.413 4.170 0.037 0.000 0.292 143 I C -0.179 175.977 176.117 0.064 0.000 0.991 143 I CA -0.584 60.758 61.300 0.070 0.000 1.227 143 I CB 1.879 39.919 38.000 0.066 0.000 1.366 143 I HN 0.556 nan 8.210 nan 0.000 0.466 144 E N 4.742 124.977 120.200 0.058 0.000 2.151 144 E HA 0.235 4.608 4.350 0.037 0.000 0.275 144 E C -0.714 175.918 176.600 0.054 0.000 0.936 144 E CA -0.693 55.739 56.400 0.052 0.000 0.777 144 E CB 1.602 31.331 29.700 0.050 0.000 1.108 144 E HN 0.345 nan 8.360 nan 0.000 0.401 145 N N 4.140 122.865 118.700 0.041 0.000 2.621 145 N HA 0.178 4.940 4.740 0.037 0.000 0.237 145 N C -2.125 173.393 175.510 0.013 0.000 0.997 145 N CA -2.391 50.683 53.050 0.041 0.000 0.918 145 N CB 0.979 39.488 38.487 0.037 0.000 1.122 145 N HN 0.211 nan 8.380 nan 0.000 0.510 146 P HA 0.025 nan 4.420 nan 0.000 0.249 146 P C 0.163 177.448 177.300 -0.026 0.000 1.229 146 P CA 0.277 63.375 63.100 -0.003 0.000 0.788 146 P CB -0.062 31.645 31.700 0.013 0.000 1.072 147 T N -2.151 112.399 114.554 -0.006 0.000 2.849 147 T HA 0.289 4.661 4.350 0.037 0.000 0.284 147 T C -1.786 172.780 174.700 -0.223 0.000 1.004 147 T CA -1.841 60.236 62.100 -0.038 0.000 1.021 147 T CB 0.892 69.850 68.868 0.150 0.000 1.013 147 T HN -0.142 nan 8.240 nan 0.000 0.527 148 P HA 0.146 nan 4.420 nan 0.000 0.249 148 P C -0.752 176.020 177.300 -0.879 0.000 1.241 148 P CA 0.174 62.869 63.100 -0.675 0.000 0.781 148 P CB -0.379 30.847 31.700 -0.791 0.000 1.088 149 Y N -1.363 118.700 120.300 -0.396 0.000 2.487 149 Y HA 0.393 4.964 4.550 0.036 0.000 0.337 149 Y C 0.867 176.605 175.900 -0.271 0.000 1.076 149 Y CA -1.407 56.435 58.100 -0.430 0.000 1.115 149 Y CB 0.493 38.430 38.460 -0.871 0.000 1.235 149 Y HN -0.234 nan 8.280 nan 0.000 0.468 150 Y N 0.751 121.038 120.300 -0.023 0.000 2.511 150 Y HA 0.348 4.921 4.550 0.039 0.000 0.332 150 Y C -0.093 175.844 175.900 0.061 0.000 1.177 150 Y CA -0.078 58.023 58.100 0.002 0.000 1.422 150 Y CB 0.488 38.929 38.460 -0.030 0.000 1.271 150 Y HN 0.191 nan 8.280 nan 0.000 0.550 151 V N 3.330 123.388 119.914 0.240 0.000 2.443 151 V HA 0.258 4.400 4.120 0.037 0.000 0.293 151 V C -0.426 175.795 176.094 0.212 0.000 1.021 151 V CA -0.925 61.497 62.300 0.204 0.000 0.848 151 V CB 1.892 33.801 31.823 0.143 0.000 0.998 151 V HN 0.768 nan 8.190 nan 0.000 0.424 152 T N 4.776 119.463 114.554 0.222 0.000 2.738 152 T HA 0.450 4.822 4.350 0.037 0.000 0.298 152 T C -0.140 174.697 174.700 0.229 0.000 0.962 152 T CA -0.237 62.006 62.100 0.238 0.000 0.972 152 T CB 1.138 70.155 68.868 0.248 0.000 0.928 152 T HN 0.335 nan 8.240 nan 0.000 0.474 153 V N 6.041 126.092 119.914 0.228 0.000 2.383 153 V HA 0.351 4.494 4.120 0.037 0.000 0.275 153 V C 1.030 177.279 176.094 0.258 0.000 1.036 153 V CA -0.442 61.976 62.300 0.197 0.000 0.889 153 V CB 0.804 32.736 31.823 0.182 0.000 0.985 153 V HN 0.927 nan 8.190 nan 0.000 0.459 154 I N 1.539 122.179 120.570 0.117 0.000 4.240 154 I HA 0.726 4.919 4.170 0.037 0.000 0.331 154 I C 0.686 176.795 176.117 -0.012 0.000 1.381 154 I CA -0.059 61.348 61.300 0.179 0.000 1.136 154 I CB 0.826 38.897 38.000 0.118 0.000 1.137 154 I HN 0.587 nan 8.210 nan 0.000 0.411 155 G N 1.799 110.320 108.800 -0.466 0.000 2.742 155 G HA2 0.642 4.625 3.960 0.037 0.000 0.296 155 G HA3 0.642 4.625 3.960 0.037 0.000 0.296 155 G C -2.250 172.141 174.900 -0.848 0.000 1.436 155 G CA -0.531 44.205 45.100 -0.606 0.000 0.928 155 G HN 0.045 nan 8.290 nan 0.000 0.520 156 L N 1.369 122.139 121.223 -0.756 0.000 2.661 156 L HA 0.816 5.179 4.340 0.037 0.000 0.263 156 L C -0.003 176.646 176.870 -0.368 0.000 0.956 156 L CA 0.378 54.916 54.840 -0.503 0.000 0.918 156 L CB 1.525 43.293 42.059 -0.485 0.000 1.280 156 L HN 1.253 nan 8.230 nan 0.000 0.416 157 G N 1.627 110.115 108.800 -0.520 0.000 2.749 157 G HA2 0.498 4.480 3.960 0.037 0.000 0.300 157 G HA3 0.498 4.480 3.960 0.037 0.000 0.300 157 G C 0.016 174.385 174.900 -0.885 0.000 1.352 157 G CA -0.139 44.372 45.100 -0.982 0.000 0.789 157 G HN 0.758 nan 8.290 nan 0.000 0.509 158 G N -0.807 107.561 108.800 -0.720 0.000 3.088 158 G HA2 0.430 4.413 3.960 0.037 0.000 0.217 158 G HA3 0.430 4.413 3.960 0.037 0.000 0.217 158 G C 0.622 175.559 174.900 0.061 0.000 1.159 158 G CA 1.264 46.317 45.100 -0.078 0.000 0.760 158 G HN 1.454 nan 8.290 nan 0.000 0.550 159 S N -1.790 113.794 115.700 -0.193 0.000 2.638 159 S HA 0.413 4.906 4.470 0.037 0.000 0.274 159 S C 0.520 174.608 174.600 -0.854 0.000 1.157 159 S CA -0.246 57.564 58.200 -0.651 0.000 0.826 159 S CB 2.038 65.014 63.200 -0.373 0.000 1.139 159 S HN 0.016 nan 8.310 nan 0.000 0.474 160 E N 1.048 120.555 120.200 -1.155 0.000 2.058 160 E HA -0.207 4.165 4.350 0.037 0.000 0.194 160 E C 1.828 178.239 176.600 -0.314 0.000 0.997 160 E CA 1.630 57.659 56.400 -0.619 0.000 0.801 160 E CB -0.168 29.267 29.700 -0.442 0.000 0.746 160 E HN 0.660 nan 8.360 nan 0.000 0.450 161 K N 0.036 120.273 120.400 -0.272 0.000 2.097 161 K HA -0.221 4.121 4.320 0.037 0.000 0.206 161 K C 2.192 178.706 176.600 -0.143 0.000 1.049 161 K CA 1.640 57.827 56.287 -0.166 0.000 0.933 161 K CB 0.025 32.446 32.500 -0.131 0.000 0.717 161 K HN 0.191 nan 8.250 nan 0.000 0.442 162 Q N -0.487 119.208 119.800 -0.175 0.000 2.123 162 Q HA -0.068 4.294 4.340 0.037 0.000 0.199 162 Q C 2.022 177.932 176.000 -0.150 0.000 0.966 162 Q CA 1.195 56.910 55.803 -0.146 0.000 0.845 162 Q CB -0.010 28.617 28.738 -0.184 0.000 0.907 162 Q HN 0.399 nan 8.270 nan 0.000 0.439 163 A N 1.248 123.962 122.820 -0.175 0.000 1.902 163 A HA -0.231 4.111 4.320 0.037 0.000 0.217 163 A C 1.746 179.259 177.584 -0.120 0.000 1.181 163 A CA 1.578 53.521 52.037 -0.155 0.000 0.623 163 A CB -0.298 18.644 19.000 -0.096 0.000 0.818 163 A HN 0.340 nan 8.150 nan 0.000 0.443 164 E N -0.675 119.463 120.200 -0.102 0.000 2.112 164 E HA -0.092 4.281 4.350 0.037 0.000 0.190 164 E C 1.524 178.096 176.600 -0.048 0.000 0.979 164 E CA 1.221 57.576 56.400 -0.076 0.000 0.814 164 E CB -0.038 29.616 29.700 -0.077 0.000 0.762 164 E HN 0.757 nan 8.360 nan 0.000 0.460 165 E N 0.322 120.494 120.200 -0.046 0.000 2.490 165 E HA 0.125 4.498 4.350 0.037 0.000 0.209 165 E C 0.702 177.303 176.600 0.003 0.000 0.971 165 E CA -0.183 56.205 56.400 -0.020 0.000 0.988 165 E CB 0.989 30.674 29.700 -0.026 0.000 1.029 165 E HN 0.048 nan 8.360 nan 0.000 0.496 166 G N 1.623 110.423 108.800 -0.000 0.000 2.569 166 G HA2 0.022 4.004 3.960 0.037 0.000 0.249 166 G HA3 0.022 4.004 3.960 0.037 0.000 0.249 166 G C -0.447 174.510 174.900 0.096 0.000 1.216 166 G CA -0.373 44.750 45.100 0.038 0.000 0.845 166 G HN 0.038 nan 8.290 nan 0.000 0.568 167 E N -0.386 119.881 120.200 0.113 0.000 2.376 167 E HA 0.369 4.742 4.350 0.037 0.000 0.266 167 E C -1.263 175.476 176.600 0.232 0.000 1.009 167 E CA -0.123 56.357 56.400 0.133 0.000 0.902 167 E CB 0.322 30.079 29.700 0.094 0.000 0.972 167 E HN 0.257 nan 8.360 nan 0.000 0.439 168 F N 3.366 123.341 119.950 0.041 0.000 2.623 168 F HA 0.172 4.721 4.527 0.037 0.000 0.323 168 F C -1.201 174.629 175.800 0.049 0.000 1.158 168 F CA -0.927 57.104 58.000 0.051 0.000 1.030 168 F CB 1.581 40.608 39.000 0.045 0.000 1.280 168 F HN 0.343 nan 8.300 nan 0.000 0.474 169 E N 3.933 123.806 120.200 -0.545 0.000 2.166 169 E HA 0.215 4.588 4.350 0.037 0.000 0.279 169 E C -0.322 176.086 176.600 -0.320 0.000 1.095 169 E CA 0.155 56.348 56.400 -0.345 0.000 0.888 169 E CB 0.548 30.054 29.700 -0.325 0.000 1.041 169 E HN 0.555 nan 8.360 nan 0.000 0.414 170 T N 3.323 117.898 114.554 0.036 0.000 2.891 170 T HA 0.097 4.470 4.350 0.037 0.000 0.296 170 T C -0.387 174.389 174.700 0.127 0.000 1.025 170 T CA 0.157 62.365 62.100 0.179 0.000 1.149 170 T CB 0.346 69.313 68.868 0.164 0.000 1.007 170 T HN 0.344 nan 8.240 nan 0.000 0.528 171 V N 5.391 125.438 119.914 0.222 0.000 2.760 171 V HA 0.672 4.815 4.120 0.037 0.000 0.309 171 V C -0.854 175.369 176.094 0.215 0.000 1.077 171 V CA -1.118 61.290 62.300 0.180 0.000 0.910 171 V CB 2.116 34.033 31.823 0.156 0.000 1.008 171 V HN 0.949 nan 8.190 nan 0.000 0.424 172 M N 6.553 126.276 119.600 0.205 0.000 2.167 172 M HA 0.602 5.105 4.480 0.037 0.000 0.333 172 M C -1.789 174.653 176.300 0.236 0.000 1.030 172 M CA -0.611 54.837 55.300 0.247 0.000 0.963 172 M CB 1.291 34.064 32.600 0.288 0.000 1.589 172 M HN 0.642 nan 8.290 nan 0.000 0.431 173 L N 3.973 125.323 121.223 0.212 0.000 2.265 173 L HA 0.380 4.743 4.340 0.037 0.000 0.288 173 L C 0.272 177.207 176.870 0.108 0.000 1.058 173 L CA 0.014 54.940 54.840 0.143 0.000 0.809 173 L CB 1.611 43.732 42.059 0.103 0.000 1.179 173 L HN 0.697 nan 8.230 nan 0.000 0.429 174 S N 4.277 120.001 115.700 0.041 0.000 2.576 174 S HA 0.170 4.663 4.470 0.037 0.000 0.272 174 S C -2.247 172.148 174.600 -0.341 0.000 1.352 174 S CA -0.794 57.257 58.200 -0.248 0.000 1.021 174 S CB 0.224 63.371 63.200 -0.088 0.000 0.887 174 S HN 0.381 nan 8.310 nan 0.000 0.542 175 P HA 0.131 nan 4.420 nan 0.000 0.264 175 P C -0.141 177.032 177.300 -0.213 0.000 1.183 175 P CA 0.292 63.172 63.100 -0.368 0.000 0.763 175 P CB 0.147 31.583 31.700 -0.439 0.000 0.807 176 R N -0.238 120.176 120.500 -0.142 0.000 3.336 176 R HA -0.126 4.237 4.340 0.037 0.000 0.260 176 R C -0.108 176.154 176.300 -0.063 0.000 1.032 176 R CA 1.052 57.097 56.100 -0.092 0.000 0.693 176 R CB -2.014 28.225 30.300 -0.101 0.000 1.134 176 R HN 0.753 nan 8.270 nan 0.000 0.433 177 S N -1.312 114.361 115.700 -0.046 0.000 2.720 177 S HA 0.750 5.243 4.470 0.037 0.000 0.287 177 S C -0.850 173.755 174.600 0.008 0.000 1.168 177 S CA -0.609 57.580 58.200 -0.019 0.000 0.832 177 S CB 2.588 65.777 63.200 -0.020 0.000 1.166 177 S HN 0.341 nan 8.310 nan 0.000 0.493 178 E N -0.147 120.066 120.200 0.022 0.000 2.390 178 E HA 0.642 5.014 4.350 0.037 0.000 0.277 178 E C -1.578 175.051 176.600 0.048 0.000 0.939 178 E CA -0.903 55.520 56.400 0.038 0.000 0.769 178 E CB 1.858 31.579 29.700 0.035 0.000 1.251 178 E HN 0.700 nan 8.360 nan 0.000 0.450 179 Q N 0.595 120.432 119.800 0.062 0.000 2.353 179 Q HA 0.324 4.687 4.340 0.037 0.000 0.275 179 Q C -1.584 174.463 176.000 0.078 0.000 1.029 179 Q CA -0.638 55.205 55.803 0.068 0.000 0.848 179 Q CB 2.859 31.645 28.738 0.081 0.000 1.390 179 Q HN 0.670 nan 8.270 nan 0.000 0.401 180 T N 1.527 116.121 114.554 0.066 0.000 2.837 180 T HA 0.529 4.901 4.350 0.037 0.000 0.285 180 T C -0.814 173.930 174.700 0.074 0.000 0.984 180 T CA -0.360 61.782 62.100 0.070 0.000 1.049 180 T CB 1.061 69.955 68.868 0.044 0.000 0.947 180 T HN 0.263 nan 8.240 nan 0.000 0.472 181 V N 2.679 122.658 119.914 0.108 0.000 2.588 181 V HA 0.678 4.821 4.120 0.037 0.000 0.304 181 V C 0.344 176.503 176.094 0.108 0.000 1.042 181 V CA -1.171 61.195 62.300 0.110 0.000 0.877 181 V CB 1.609 33.564 31.823 0.221 0.000 0.996 181 V HN 1.029 nan 8.190 nan 0.000 0.425 182 K N 1.829 122.255 120.400 0.045 0.000 2.322 182 K HA 0.728 5.071 4.320 0.037 0.000 0.283 182 K C 0.038 176.700 176.600 0.104 0.000 1.042 182 K CA 0.166 56.476 56.287 0.039 0.000 0.958 182 K CB 1.222 33.722 32.500 -0.000 0.000 0.984 182 K HN 0.834 nan 8.250 nan 0.000 0.473 183 S N -0.105 115.657 115.700 0.103 0.000 2.543 183 S HA 0.684 5.177 4.470 0.037 0.000 0.274 183 S C -0.766 173.840 174.600 0.011 0.000 1.149 183 S CA -0.039 58.274 58.200 0.188 0.000 0.866 183 S CB 1.181 64.646 63.200 0.441 0.000 1.111 183 S HN 1.508 nan 8.310 nan 0.000 0.457 184 A N 3.178 125.966 122.820 -0.053 0.000 2.406 184 A HA 0.379 4.722 4.320 0.037 0.000 0.243 184 A C 0.480 177.705 177.584 -0.598 0.000 1.082 184 A CA -0.279 51.569 52.037 -0.314 0.000 0.786 184 A CB 0.000 18.810 19.000 -0.316 0.000 1.029 184 A HN 0.839 nan 8.150 nan 0.000 0.495 185 N N 0.346 118.765 118.700 -0.467 0.000 2.497 185 N HA 0.185 4.948 4.740 0.037 0.000 0.268 185 N C -1.579 173.652 175.510 -0.464 0.000 1.171 185 N CA 0.518 53.364 53.050 -0.340 0.000 0.948 185 N CB 0.164 38.540 38.487 -0.186 0.000 1.069 185 N HN 0.490 nan 8.380 nan 0.000 0.460 186 Y N 2.260 122.710 120.300 0.250 0.000 2.376 186 Y HA 0.190 4.763 4.550 0.037 0.000 0.340 186 Y C 1.444 177.431 175.900 0.145 0.000 0.965 186 Y CA -0.911 57.291 58.100 0.169 0.000 1.078 186 Y CB 1.299 39.846 38.460 0.145 0.000 1.193 186 Y HN 0.573 nan 8.280 nan 0.000 0.452 187 N N 1.176 120.030 118.700 0.257 0.000 2.043 187 N HA -0.154 4.608 4.740 0.037 0.000 0.193 187 N C 0.140 175.744 175.510 0.157 0.000 1.037 187 N CA 1.725 54.877 53.050 0.170 0.000 0.851 187 N CB 0.168 38.739 38.487 0.140 0.000 1.027 187 N HN 0.723 nan 8.380 nan 0.000 0.422 188 T N 0.168 114.823 114.554 0.168 0.000 3.060 188 T HA 0.480 4.853 4.350 0.037 0.000 0.367 188 T C -2.873 171.863 174.700 0.061 0.000 1.229 188 T CA -1.936 60.215 62.100 0.086 0.000 1.104 188 T CB 1.744 70.650 68.868 0.064 0.000 1.083 188 T HN -0.028 nan 8.240 nan 0.000 0.524 189 P HA 0.301 nan 4.420 nan 0.000 0.271 189 P C -1.048 176.173 177.300 -0.133 0.000 1.216 189 P CA -0.278 62.803 63.100 -0.031 0.000 0.776 189 P CB 0.234 31.807 31.700 -0.212 0.000 0.881 190 Y N 1.680 121.917 120.300 -0.106 0.000 2.429 190 Y HA 0.614 5.186 4.550 0.037 0.000 0.342 190 Y C 0.170 175.993 175.900 -0.129 0.000 1.004 190 Y CA -0.680 57.395 58.100 -0.042 0.000 1.075 190 Y CB 1.656 40.067 38.460 -0.082 0.000 1.214 190 Y HN 0.188 nan 8.280 nan 0.000 0.455 191 L N 2.187 123.480 121.223 0.116 0.000 2.410 191 L HA 0.661 5.023 4.340 0.037 0.000 0.270 191 L C -0.738 176.167 176.870 0.058 0.000 0.983 191 L CA -0.349 54.476 54.840 -0.025 0.000 0.822 191 L CB 1.749 43.772 42.059 -0.060 0.000 1.285 191 L HN 0.616 nan 8.230 nan 0.000 0.409 192 S N 2.980 118.645 115.700 -0.058 0.000 2.509 192 S HA 0.726 5.218 4.470 0.037 0.000 0.297 192 S C -1.193 173.426 174.600 0.031 0.000 1.118 192 S CA -0.339 57.835 58.200 -0.043 0.000 1.074 192 S CB 0.915 64.051 63.200 -0.107 0.000 1.038 192 S HN 0.541 nan 8.310 nan 0.000 0.498 193 Y N 1.553 121.824 120.300 -0.048 0.000 2.588 193 Y HA 0.750 5.322 4.550 0.037 0.000 0.343 193 Y C -1.217 174.669 175.900 -0.023 0.000 1.065 193 Y CA -1.419 56.662 58.100 -0.031 0.000 1.038 193 Y CB 0.674 39.107 38.460 -0.046 0.000 1.297 193 Y HN 0.461 nan 8.280 nan 0.000 0.467 194 I N 3.696 124.350 120.570 0.141 0.000 2.353 194 I HA 0.312 4.505 4.170 0.037 0.000 0.293 194 I C -0.581 175.620 176.117 0.140 0.000 0.992 194 I CA -0.751 60.579 61.300 0.050 0.000 1.268 194 I CB 1.306 39.366 38.000 0.100 0.000 1.387 194 I HN 0.802 nan 8.210 nan 0.000 0.478 195 N N 3.373 122.085 118.700 0.020 0.000 2.538 195 N HA 0.169 4.931 4.740 0.037 0.000 0.292 195 N C 0.228 175.686 175.510 -0.087 0.000 1.262 195 N CA -0.610 52.451 53.050 0.018 0.000 0.976 195 N CB 0.402 38.904 38.487 0.024 0.000 1.161 195 N HN 0.360 nan 8.380 nan 0.000 0.598 196 D N -1.522 118.684 120.400 -0.324 0.000 2.309 196 D HA -0.106 4.556 4.640 0.037 0.000 0.212 196 D C 0.402 176.410 176.300 -0.487 0.000 0.968 196 D CA 1.301 55.045 54.000 -0.427 0.000 0.882 196 D CB -0.200 40.171 40.800 -0.714 0.000 0.918 196 D HN 0.578 nan 8.370 nan 0.000 0.503 197 Y N -1.197 119.133 120.300 0.050 0.000 2.458 197 Y HA 0.328 4.900 4.550 0.037 0.000 0.256 197 Y C 1.837 177.752 175.900 0.024 0.000 1.159 197 Y CA 0.006 58.124 58.100 0.030 0.000 1.261 197 Y CB 0.649 39.111 38.460 0.003 0.000 1.119 197 Y HN -0.051 nan 8.280 nan 0.000 0.524 198 G N 0.409 109.266 108.800 0.096 0.000 2.143 198 G HA2 -0.221 3.762 3.960 0.037 0.000 0.249 198 G HA3 -0.221 3.762 3.960 0.037 0.000 0.249 198 G C 0.572 175.502 174.900 0.049 0.000 0.981 198 G CA -0.084 45.060 45.100 0.073 0.000 0.665 198 G HN 0.710 nan 8.290 nan 0.000 0.528 199 G N -0.889 107.942 108.800 0.051 0.000 2.504 199 G HA2 0.597 4.579 3.960 0.037 0.000 0.288 199 G HA3 0.597 4.579 3.960 0.037 0.000 0.288 199 G C 0.096 174.935 174.900 -0.101 0.000 1.182 199 G CA -0.879 44.213 45.100 -0.013 0.000 0.894 199 G HN 0.421 nan 8.290 nan 0.000 0.521 200 R N 1.507 121.919 120.500 -0.147 0.000 2.587 200 R HA 0.251 4.613 4.340 0.037 0.000 0.283 200 R C -2.478 173.631 176.300 -0.318 0.000 1.472 200 R CA -1.146 54.814 56.100 -0.233 0.000 1.578 200 R CB 1.356 31.578 30.300 -0.130 0.000 1.130 200 R HN 0.356 nan 8.270 nan 0.000 0.602 201 P HA 0.147 nan 4.420 nan 0.000 0.274 201 P C -0.532 176.561 177.300 -0.346 0.000 1.256 201 P CA -0.466 62.379 63.100 -0.424 0.000 0.795 201 P CB 0.901 32.318 31.700 -0.472 0.000 1.038 202 V N 1.373 121.216 119.914 -0.119 0.000 2.604 202 V HA 0.394 4.536 4.120 0.037 0.000 0.305 202 V C -0.025 176.132 176.094 0.104 0.000 1.043 202 V CA -0.619 61.691 62.300 0.016 0.000 0.888 202 V CB 1.478 33.324 31.823 0.039 0.000 0.995 202 V HN 0.328 nan 8.190 nan 0.000 0.429 203 L N 2.684 124.009 121.223 0.171 0.000 2.325 203 L HA 0.587 4.949 4.340 0.037 0.000 0.278 203 L C 0.280 177.177 176.870 0.045 0.000 1.023 203 L CA -0.278 54.618 54.840 0.093 0.000 0.811 203 L CB 2.018 44.140 42.059 0.105 0.000 1.249 203 L HN 0.662 nan 8.230 nan 0.000 0.431 204 S N 1.966 117.568 115.700 -0.163 0.000 2.438 204 S HA 0.609 5.102 4.470 0.037 0.000 0.293 204 S C -0.725 173.638 174.600 -0.394 0.000 1.141 204 S CA -0.438 57.504 58.200 -0.431 0.000 1.080 204 S CB 0.116 63.099 63.200 -0.361 0.000 0.978 204 S HN 0.275 nan 8.310 nan 0.000 0.479 205 F N 4.172 123.885 119.950 -0.395 0.000 2.470 205 F HA 0.622 5.171 4.527 0.037 0.000 0.329 205 F C 0.321 176.001 175.800 -0.199 0.000 1.072 205 F CA -1.031 56.826 58.000 -0.237 0.000 0.989 205 F CB 1.201 40.081 39.000 -0.199 0.000 1.193 205 F HN 0.323 nan 8.300 nan 0.000 0.481 206 I N 1.939 122.530 120.570 0.035 0.000 2.509 206 I HA 0.292 4.484 4.170 0.037 0.000 0.293 206 I C -0.798 175.366 176.117 0.078 0.000 1.020 206 I CA -0.818 60.500 61.300 0.030 0.000 1.088 206 I CB 1.544 39.536 38.000 -0.013 0.000 1.267 206 I HN 0.491 nan 8.210 nan 0.000 0.430 207 c N 4.627 123.275 118.600 0.080 0.000 2.341 207 c HA 0.408 5.000 4.570 0.037 0.000 0.338 207 c C 0.680 174.809 174.090 0.064 0.000 1.257 207 c CA -0.710 55.673 56.329 0.091 0.000 1.883 207 c CB 0.607 43.184 42.510 0.112 0.000 2.334 207 c HN 0.668 nan 8.230 nan 0.000 0.524 208 N N 1.099 119.836 118.700 0.060 0.000 2.621 208 N HA 0.443 5.205 4.740 0.037 0.000 0.237 208 N C 0.618 176.156 175.510 0.046 0.000 0.997 208 N CA 1.269 54.346 53.050 0.045 0.000 0.918 208 N CB 0.909 39.417 38.487 0.035 0.000 1.122 208 N HN 1.087 nan 8.380 nan 0.000 0.510 209 G N 2.669 111.495 108.800 0.043 0.000 2.591 209 G HA2 -0.329 3.654 3.960 0.037 0.000 0.298 209 G HA3 -0.329 3.654 3.960 0.037 0.000 0.298 209 G C 0.809 175.739 174.900 0.051 0.000 1.195 209 G CA 0.503 45.626 45.100 0.038 0.000 0.989 209 G HN 0.486 nan 8.290 nan 0.000 0.551 210 S N 0.605 116.332 115.700 0.045 0.000 2.527 210 S HA 0.155 4.647 4.470 0.037 0.000 0.222 210 S C 1.223 175.878 174.600 0.092 0.000 0.985 210 S CA 0.942 59.174 58.200 0.054 0.000 0.921 210 S CB 0.026 63.242 63.200 0.026 0.000 0.772 210 S HN 0.615 nan 8.310 nan 0.000 0.529 211 R N 0.814 121.365 120.500 0.086 0.000 2.346 211 R HA 0.460 4.822 4.340 0.037 0.000 0.311 211 R C -1.515 174.854 176.300 0.114 0.000 0.983 211 R CA -0.267 55.891 56.100 0.097 0.000 0.880 211 R CB 0.563 30.906 30.300 0.071 0.000 1.100 211 R HN 0.180 nan 8.270 nan 0.000 0.453 212 c N 2.644 121.330 118.600 0.143 0.000 2.498 212 c HA 0.699 5.292 4.570 0.037 0.000 0.316 212 c C -0.396 173.871 174.090 0.296 0.000 1.209 212 c CA -0.724 55.719 56.329 0.191 0.000 1.518 212 c CB 1.364 43.965 42.510 0.151 0.000 2.147 212 c HN 0.950 nan 8.230 nan 0.000 0.483 213 S N 0.717 116.574 115.700 0.263 0.000 2.661 213 S HA 0.752 5.244 4.470 0.037 0.000 0.285 213 S C -1.011 173.444 174.600 -0.242 0.000 1.138 213 S CA -0.673 57.602 58.200 0.125 0.000 0.855 213 S CB 0.756 63.974 63.200 0.029 0.000 1.136 213 S HN 0.548 nan 8.310 nan 0.000 0.484 214 V N 2.745 122.280 119.914 -0.632 0.000 2.529 214 V HA 0.149 4.292 4.120 0.037 0.000 0.292 214 V C 0.790 176.669 176.094 -0.359 0.000 1.028 214 V CA -0.207 61.636 62.300 -0.761 0.000 1.074 214 V CB 0.256 31.640 31.823 -0.731 0.000 0.958 214 V HN 0.795 nan 8.190 nan 0.000 0.481 215 K N 4.422 124.640 120.400 -0.302 0.000 2.401 215 K HA -0.137 4.205 4.320 0.037 0.000 0.267 215 K C 1.411 177.921 176.600 -0.151 0.000 1.140 215 K CA 0.839 57.017 56.287 -0.181 0.000 1.199 215 K CB 0.109 32.510 32.500 -0.164 0.000 0.822 215 K HN 0.836 nan 8.250 nan 0.000 0.488 216 K N 2.663 122.997 120.400 -0.109 0.000 2.155 216 K HA -0.054 4.288 4.320 0.037 0.000 0.203 216 K C 1.104 177.665 176.600 -0.065 0.000 1.052 216 K CA 2.170 58.407 56.287 -0.083 0.000 0.948 216 K CB -0.311 32.152 32.500 -0.061 0.000 0.728 216 K HN 0.854 nan 8.250 nan 0.000 0.448 217 E N 0.000 120.165 120.200 -0.059 0.000 2.725 217 E HA 0.000 4.372 4.350 0.037 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440