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 2vr6_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 T N 1.750 116.344 114.554 0.066 0.000 2.885 2 T HA 0.720 5.070 4.350 -0.000 0.000 0.285 2 T C -0.460 174.297 174.700 0.094 0.000 1.019 2 T CA -0.408 61.730 62.100 0.064 0.000 1.010 2 T CB 1.399 70.297 68.868 0.049 0.000 1.022 2 T HN 0.629 nan 8.240 nan 0.000 0.466 3 K N 0.609 121.061 120.400 0.086 0.000 2.477 3 K HA 0.838 5.158 4.320 -0.000 0.000 0.255 3 K C -1.159 175.489 176.600 0.081 0.000 0.952 3 K CA -0.901 55.456 56.287 0.116 0.000 0.826 3 K CB 2.534 35.105 32.500 0.119 0.000 1.331 3 K HN 0.684 nan 8.250 nan 0.000 0.437 4 A N 0.917 123.806 122.820 0.114 0.000 2.569 4 A HA 0.868 5.188 4.320 -0.000 0.000 0.290 4 A C -1.703 175.980 177.584 0.166 0.000 1.136 4 A CA -0.731 51.354 52.037 0.080 0.000 0.710 4 A CB 2.019 20.986 19.000 -0.055 0.000 1.303 4 A HN 0.392 nan 8.150 nan 0.000 0.413 5 V N -0.995 118.994 119.914 0.126 0.000 3.147 5 V HA 0.716 4.835 4.120 -0.000 0.000 0.306 5 V C -1.531 174.631 176.094 0.114 0.000 1.209 5 V CA -0.215 62.148 62.300 0.105 0.000 1.023 5 V CB 1.927 33.752 31.823 0.002 0.000 1.059 5 V HN 1.789 nan 8.190 nan 0.000 0.435 6 C N 4.562 123.921 119.300 0.099 0.000 2.642 6 C HA 0.757 5.217 4.460 -0.000 0.000 0.344 6 C C -1.058 173.950 174.990 0.030 0.000 1.110 6 C CA -0.322 58.747 59.018 0.086 0.000 1.298 6 C CB 0.814 28.663 27.740 0.181 0.000 1.827 6 C HN 0.819 nan 8.230 nan 0.000 0.467 7 V N 7.021 126.944 119.914 0.014 0.000 2.350 7 V HA 0.453 4.573 4.120 -0.000 0.000 0.276 7 V C -0.237 175.860 176.094 0.005 0.000 1.028 7 V CA -0.255 62.045 62.300 0.001 0.000 0.860 7 V CB 1.235 33.054 31.823 -0.006 0.000 0.990 7 V HN 0.708 nan 8.190 nan 0.000 0.453 8 L N 6.569 127.796 121.223 0.006 0.000 2.275 8 L HA 0.599 4.938 4.340 -0.000 0.000 0.288 8 L C 0.155 177.019 176.870 -0.010 0.000 1.046 8 L CA 0.310 55.154 54.840 0.006 0.000 0.805 8 L CB 0.985 43.059 42.059 0.024 0.000 1.193 8 L HN 0.563 nan 8.230 nan 0.000 0.426 9 K N 1.366 121.757 120.400 -0.016 0.000 2.536 9 K HA 0.872 5.192 4.320 -0.000 0.000 0.269 9 K C -0.420 176.164 176.600 -0.027 0.000 0.965 9 K CA -0.878 55.396 56.287 -0.021 0.000 0.860 9 K CB 2.646 35.136 32.500 -0.018 0.000 1.423 9 K HN 0.678 nan 8.250 nan 0.000 0.438 10 G N -0.209 108.574 108.800 -0.028 0.000 2.846 10 G HA2 0.146 4.106 3.960 -0.000 0.000 0.299 10 G HA3 0.146 4.106 3.960 -0.000 0.000 0.299 10 G C -0.767 174.118 174.900 -0.024 0.000 1.242 10 G CA -0.365 44.717 45.100 -0.030 0.000 0.800 10 G HN 0.492 nan 8.290 nan 0.000 0.538 11 D N -0.148 120.239 120.400 -0.022 0.000 2.348 11 D HA 0.194 4.833 4.640 -0.000 0.000 0.211 11 D C 1.365 177.656 176.300 -0.014 0.000 0.998 11 D CA 0.936 54.926 54.000 -0.016 0.000 0.873 11 D CB 0.685 41.477 40.800 -0.013 0.000 0.925 11 D HN 0.427 nan 8.370 nan 0.000 0.524 12 G N 0.788 109.577 108.800 -0.017 0.000 2.990 12 G HA2 0.339 4.299 3.960 -0.000 0.000 0.208 12 G HA3 0.339 4.299 3.960 -0.000 0.000 0.208 12 G C -1.749 173.138 174.900 -0.020 0.000 1.334 12 G CA -0.571 44.520 45.100 -0.016 0.000 1.024 12 G HN -0.118 nan 8.290 nan 0.000 0.574 13 P HA 0.155 nan 4.420 nan 0.000 0.255 13 P C 0.162 177.441 177.300 -0.035 0.000 1.248 13 P CA -0.074 63.011 63.100 -0.025 0.000 0.807 13 P CB 0.325 32.011 31.700 -0.023 0.000 1.150 14 V N 1.484 121.372 119.914 -0.043 0.000 2.521 14 V HA 0.057 4.176 4.120 -0.000 0.000 0.286 14 V C 0.417 176.483 176.094 -0.047 0.000 1.034 14 V CA 0.627 62.892 62.300 -0.058 0.000 1.045 14 V CB 0.130 31.908 31.823 -0.075 0.000 0.974 14 V HN 0.190 nan 8.190 nan 0.000 0.480 15 Q N 2.538 122.310 119.800 -0.047 0.000 2.345 15 Q HA 0.742 5.082 4.340 -0.000 0.000 0.275 15 Q C -0.195 175.782 176.000 -0.038 0.000 1.063 15 Q CA -0.531 55.251 55.803 -0.035 0.000 0.819 15 Q CB 2.791 31.512 28.738 -0.029 0.000 1.356 15 Q HN 0.917 nan 8.270 nan 0.000 0.418 16 G N 0.951 109.734 108.800 -0.028 0.000 2.608 16 G HA2 0.712 4.672 3.960 -0.000 0.000 0.291 16 G HA3 0.712 4.672 3.960 -0.000 0.000 0.291 16 G C -1.712 173.171 174.900 -0.028 0.000 1.425 16 G CA -0.530 44.551 45.100 -0.032 0.000 0.787 16 G HN 0.449 nan 8.290 nan 0.000 0.484 17 I N 0.906 121.448 120.570 -0.047 0.000 2.478 17 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 17 I C -0.970 175.071 176.117 -0.127 0.000 1.042 17 I CA -0.747 60.512 61.300 -0.069 0.000 1.067 17 I CB 2.055 40.013 38.000 -0.071 0.000 1.233 17 I HN 0.134 nan 8.210 nan 0.000 0.431 18 I N 5.555 126.034 120.570 -0.151 0.000 2.436 18 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 18 I C -0.502 175.330 176.117 -0.476 0.000 1.010 18 I CA -0.613 60.503 61.300 -0.307 0.000 1.098 18 I CB 1.739 39.631 38.000 -0.180 0.000 1.266 18 I HN 0.540 nan 8.210 nan 0.000 0.434 19 N N 5.805 123.985 118.700 -0.866 0.000 2.456 19 N HA 0.615 5.354 4.740 -0.000 0.000 0.296 19 N C -1.251 173.593 175.510 -1.111 0.000 1.102 19 N CA -0.280 52.156 53.050 -1.024 0.000 0.924 19 N CB 2.264 39.672 38.487 -1.797 0.000 1.186 19 N HN 0.238 nan 8.380 nan 0.000 0.492 20 F N 0.106 119.825 119.950 -0.385 0.000 2.540 20 F HA 0.381 4.908 4.527 -0.001 0.000 0.317 20 F C 0.380 176.239 175.800 0.099 0.000 1.104 20 F CA -0.774 57.183 58.000 -0.073 0.000 0.913 20 F CB 2.132 41.115 39.000 -0.029 0.000 1.170 20 F HN 0.346 nan 8.300 nan 0.000 0.450 21 E N 2.085 122.558 120.200 0.455 0.000 2.308 21 E HA 0.349 4.698 4.350 -0.000 0.000 0.275 21 E C -1.802 174.950 176.600 0.253 0.000 0.890 21 E CA -0.729 55.886 56.400 0.358 0.000 0.754 21 E CB 2.111 32.067 29.700 0.427 0.000 1.207 21 E HN 0.714 nan 8.360 nan 0.000 0.426 22 Q N 4.348 124.252 119.800 0.173 0.000 2.337 22 Q HA 0.246 4.586 4.340 -0.000 0.000 0.264 22 Q C 0.003 176.056 176.000 0.087 0.000 1.007 22 Q CA -0.663 55.213 55.803 0.122 0.000 0.727 22 Q CB 1.005 29.805 28.738 0.103 0.000 1.256 22 Q HN 0.437 nan 8.270 nan 0.000 0.467 23 K N 1.717 122.160 120.400 0.071 0.000 2.097 23 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 23 K C -0.218 176.404 176.600 0.038 0.000 1.050 23 K CA 1.202 57.519 56.287 0.050 0.000 0.938 23 K CB 0.381 32.903 32.500 0.037 0.000 0.718 23 K HN 0.619 nan 8.250 nan 0.000 0.442 24 E N -0.043 120.178 120.200 0.035 0.000 2.317 24 E HA 0.196 4.545 4.350 -0.000 0.000 0.270 24 E C -1.123 175.490 176.600 0.022 0.000 0.885 24 E CA -0.448 55.967 56.400 0.024 0.000 0.760 24 E CB 2.207 31.918 29.700 0.017 0.000 1.227 24 E HN -0.181 nan 8.360 nan 0.000 0.434 25 S N 1.127 116.835 115.700 0.014 0.000 2.563 25 S HA -0.050 4.420 4.470 -0.000 0.000 0.294 25 S C 0.359 174.957 174.600 -0.003 0.000 1.279 25 S CA 0.705 58.909 58.200 0.007 0.000 1.069 25 S CB -0.357 62.845 63.200 0.002 0.000 0.828 25 S HN 0.751 nan 8.310 nan 0.000 0.497 26 N N 0.422 119.113 118.700 -0.014 0.000 2.778 26 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 26 N C 0.267 175.768 175.510 -0.016 0.000 1.069 26 N CA 0.564 53.592 53.050 -0.036 0.000 0.831 26 N CB -1.333 37.122 38.487 -0.053 0.000 1.142 26 N HN 0.639 nan 8.380 nan 0.000 0.573 27 G N 0.195 109.000 108.800 0.008 0.000 2.535 27 G HA2 0.586 4.545 3.960 -0.000 0.000 0.303 27 G HA3 0.586 4.545 3.960 -0.000 0.000 0.303 27 G C -2.505 172.420 174.900 0.041 0.000 1.237 27 G CA -0.978 44.135 45.100 0.021 0.000 0.986 27 G HN -0.121 nan 8.290 nan 0.000 0.494 28 P HA 0.244 nan 4.420 nan 0.000 0.269 28 P C -0.545 176.813 177.300 0.097 0.000 1.209 28 P CA -0.290 62.852 63.100 0.069 0.000 0.776 28 P CB 1.049 32.784 31.700 0.058 0.000 0.876 29 V N 3.600 123.593 119.914 0.131 0.000 2.384 29 V HA 0.246 4.365 4.120 -0.000 0.000 0.287 29 V C 0.422 176.643 176.094 0.211 0.000 1.020 29 V CA -0.622 61.791 62.300 0.188 0.000 0.850 29 V CB 1.201 33.158 31.823 0.223 0.000 0.987 29 V HN 0.415 nan 8.190 nan 0.000 0.436 30 K N 3.410 123.956 120.400 0.243 0.000 2.276 30 K HA 0.617 4.936 4.320 -0.000 0.000 0.283 30 K C -0.986 175.852 176.600 0.396 0.000 1.044 30 K CA -0.388 56.067 56.287 0.280 0.000 0.944 30 K CB 1.694 34.325 32.500 0.218 0.000 1.012 30 K HN 0.455 nan 8.250 nan 0.000 0.472 31 V N 3.956 124.051 119.914 0.302 0.000 2.443 31 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 31 V C -1.111 175.098 176.094 0.192 0.000 1.021 31 V CA -0.858 61.465 62.300 0.039 0.000 0.848 31 V CB 0.460 32.276 31.823 -0.011 0.000 0.998 31 V HN 0.940 nan 8.190 nan 0.000 0.424 32 W N 3.653 124.843 121.300 -0.183 0.000 3.296 32 W HA 0.930 5.589 4.660 -0.000 0.000 0.314 32 W C -0.132 176.321 176.519 -0.110 0.000 1.238 32 W CA -0.010 57.271 57.345 -0.107 0.000 1.193 32 W CB 1.264 30.685 29.460 -0.065 0.000 1.383 32 W HN 0.972 nan 8.180 nan 0.000 0.545 33 G N 0.609 109.398 108.800 -0.018 0.000 2.513 33 G HA2 0.457 4.417 3.960 -0.000 0.000 0.182 33 G HA3 0.457 4.417 3.960 -0.000 0.000 0.182 33 G C -1.418 173.463 174.900 -0.032 0.000 1.190 33 G CA -0.130 44.917 45.100 -0.088 0.000 0.987 33 G HN 1.182 nan 8.290 nan 0.000 0.479 34 S N -1.005 114.658 115.700 -0.061 0.000 2.537 34 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 34 S C -1.529 173.028 174.600 -0.071 0.000 1.142 34 S CA -0.615 57.551 58.200 -0.056 0.000 0.870 34 S CB 1.157 64.339 63.200 -0.030 0.000 1.112 34 S HN 0.778 nan 8.310 nan 0.000 0.466 35 I N 3.952 124.469 120.570 -0.089 0.000 2.533 35 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 35 I C -0.404 175.658 176.117 -0.091 0.000 1.056 35 I CA -0.774 60.470 61.300 -0.093 0.000 1.057 35 I CB 2.250 40.172 38.000 -0.129 0.000 1.240 35 I HN 0.661 nan 8.210 nan 0.000 0.423 36 K N 2.950 123.303 120.400 -0.078 0.000 2.352 36 K HA 0.846 5.166 4.320 -0.000 0.000 0.240 36 K C 0.500 177.051 176.600 -0.080 0.000 1.017 36 K CA -0.412 55.833 56.287 -0.071 0.000 0.851 36 K CB 2.053 34.524 32.500 -0.048 0.000 1.261 36 K HN 0.744 nan 8.250 nan 0.000 0.451 37 G N 0.168 108.926 108.800 -0.070 0.000 2.157 37 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.248 37 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.248 37 G C -0.239 174.608 174.900 -0.089 0.000 0.979 37 G CA 0.176 45.238 45.100 -0.064 0.000 0.650 37 G HN 0.363 nan 8.290 nan 0.000 0.529 38 L N 1.552 122.693 121.223 -0.136 0.000 2.421 38 L HA 0.576 4.915 4.340 -0.000 0.000 0.263 38 L C 1.578 178.410 176.870 -0.063 0.000 1.122 38 L CA -0.256 54.450 54.840 -0.224 0.000 0.804 38 L CB 0.996 42.778 42.059 -0.462 0.000 1.150 38 L HN 0.351 nan 8.230 nan 0.000 0.457 39 T N -1.535 113.050 114.554 0.051 0.000 2.918 39 T HA 0.134 4.484 4.350 -0.000 0.000 0.302 39 T C 0.045 174.878 174.700 0.222 0.000 1.045 39 T CA -0.939 61.250 62.100 0.148 0.000 1.114 39 T CB 0.507 69.476 68.868 0.169 0.000 0.965 39 T HN 0.670 nan 8.240 nan 0.000 0.540 40 E N 1.356 121.624 120.200 0.114 0.000 2.502 40 E HA 0.406 4.755 4.350 -0.000 0.000 0.261 40 E C 0.765 177.416 176.600 0.085 0.000 0.974 40 E CA -0.403 56.050 56.400 0.088 0.000 0.936 40 E CB -0.420 29.305 29.700 0.042 0.000 0.926 40 E HN 1.253 nan 8.360 nan 0.000 0.459 41 G N 1.659 110.504 108.800 0.074 0.000 2.396 41 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.254 41 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.254 41 G C -1.130 173.764 174.900 -0.010 0.000 1.248 41 G CA -0.602 44.502 45.100 0.007 0.000 1.033 41 G HN 0.443 nan 8.290 nan 0.000 0.502 42 L N 2.034 123.188 121.223 -0.115 0.000 2.367 42 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 42 L C 0.465 177.136 176.870 -0.331 0.000 1.129 42 L CA 0.079 54.853 54.840 -0.111 0.000 0.839 42 L CB 0.810 42.828 42.059 -0.069 0.000 1.133 42 L HN 0.569 nan 8.230 nan 0.000 0.453 43 H N 1.865 120.935 119.070 0.001 0.000 2.689 43 H HA 0.354 4.910 4.556 -0.000 0.000 0.346 43 H C 0.134 175.487 175.328 0.042 0.000 1.037 43 H CA -0.723 55.340 56.048 0.025 0.000 1.234 43 H CB 1.839 31.604 29.762 0.005 0.000 1.572 43 H HN 0.746 nan 8.280 nan 0.000 0.524 44 G N 1.726 110.608 108.800 0.137 0.000 2.484 44 G HA2 0.169 4.129 3.960 -0.000 0.000 0.235 44 G HA3 0.169 4.129 3.960 -0.000 0.000 0.235 44 G C -0.980 173.972 174.900 0.087 0.000 1.282 44 G CA 0.152 45.270 45.100 0.029 0.000 0.857 44 G HN 0.372 nan 8.290 nan 0.000 0.571 45 F N 1.994 121.798 119.950 -0.243 0.000 2.671 45 F HA 0.479 5.006 4.527 -0.001 0.000 0.332 45 F C -0.351 175.442 175.800 -0.013 0.000 1.189 45 F CA -1.039 56.910 58.000 -0.085 0.000 0.988 45 F CB 1.182 40.198 39.000 0.027 0.000 1.258 45 F HN 0.618 nan 8.300 nan 0.000 0.471 46 H N 3.219 122.312 119.070 0.038 0.000 2.851 46 H HA 0.637 5.193 4.556 -0.000 0.000 0.372 46 H C -1.249 174.033 175.328 -0.077 0.000 1.158 46 H CA -1.486 54.519 56.048 -0.071 0.000 1.159 46 H CB 2.448 32.141 29.762 -0.116 0.000 1.757 46 H HN 0.225 nan 8.280 nan 0.000 0.546 47 V N 3.307 123.244 119.914 0.038 0.000 2.385 47 V HA 0.082 4.202 4.120 -0.000 0.000 0.269 47 V C 0.242 176.358 176.094 0.037 0.000 1.043 47 V CA -0.404 61.916 62.300 0.033 0.000 0.906 47 V CB 0.170 31.995 31.823 0.003 0.000 0.995 47 V HN 0.712 nan 8.190 nan 0.000 0.467 48 H N 2.847 121.913 119.070 -0.006 0.000 2.482 48 H HA 0.203 4.759 4.556 -0.000 0.000 0.344 48 H C 0.921 176.175 175.328 -0.124 0.000 1.151 48 H CA -0.289 55.756 56.048 -0.005 0.000 1.300 48 H CB 2.157 31.945 29.762 0.043 0.000 1.494 48 H HN 0.748 nan 8.280 nan 0.000 0.542 49 E N 2.076 122.189 120.200 -0.145 0.000 2.077 49 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 49 E C -0.432 175.876 176.600 -0.487 0.000 0.989 49 E CA 1.065 57.209 56.400 -0.428 0.000 0.800 49 E CB 0.253 29.479 29.700 -0.790 0.000 0.746 49 E HN 0.242 nan 8.360 nan 0.000 0.452 50 F N -0.537 119.422 119.950 0.015 0.000 2.443 50 F HA 0.405 4.932 4.527 -0.000 0.000 0.335 50 F C 0.956 176.736 175.800 -0.033 0.000 1.104 50 F CA -0.847 57.142 58.000 -0.019 0.000 1.013 50 F CB 1.746 40.749 39.000 0.004 0.000 1.136 50 F HN -0.139 nan 8.300 nan 0.000 0.470 51 G N 1.442 110.318 108.800 0.127 0.000 3.581 51 G HA2 0.101 4.061 3.960 -0.000 0.000 0.255 51 G HA3 0.101 4.061 3.960 -0.000 0.000 0.255 51 G C -0.733 174.198 174.900 0.052 0.000 1.121 51 G CA -0.106 45.021 45.100 0.045 0.000 1.739 51 G HN 0.500 nan 8.290 nan 0.000 0.646 52 D N 0.215 120.666 120.400 0.084 0.000 2.462 52 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 52 D C 0.175 176.494 176.300 0.031 0.000 1.122 52 D CA -0.598 53.429 54.000 0.045 0.000 0.864 52 D CB 0.546 41.370 40.800 0.041 0.000 1.098 52 D HN 0.235 nan 8.370 nan 0.000 0.541 53 N N 2.543 121.248 118.700 0.008 0.000 2.238 53 N HA -0.059 4.681 4.740 -0.000 0.000 0.222 53 N C 1.078 176.585 175.510 -0.006 0.000 1.133 53 N CA 0.112 53.161 53.050 -0.001 0.000 0.854 53 N CB 0.514 38.997 38.487 -0.007 0.000 1.041 53 N HN 0.407 nan 8.380 nan 0.000 0.510 54 T N -2.556 111.993 114.554 -0.007 0.000 2.833 54 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 54 T C 1.210 175.904 174.700 -0.010 0.000 1.054 54 T CA 0.954 63.046 62.100 -0.012 0.000 1.135 54 T CB -0.063 68.794 68.868 -0.019 0.000 0.869 54 T HN 0.171 nan 8.240 nan 0.000 0.466 55 A N 0.654 123.470 122.820 -0.007 0.000 2.911 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.304 55 A C 1.282 178.862 177.584 -0.007 0.000 1.144 55 A CA 0.020 52.053 52.037 -0.005 0.000 0.988 55 A CB -0.919 18.080 19.000 -0.001 0.000 1.141 55 A HN 1.106 nan 8.150 nan 0.000 0.552 56 G N -0.535 108.259 108.800 -0.011 0.000 2.566 56 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.280 56 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.280 56 G C 1.070 175.956 174.900 -0.024 0.000 1.225 56 G CA 0.237 45.326 45.100 -0.018 0.000 0.966 56 G HN 0.874 nan 8.290 nan 0.000 0.560 57 c N 1.238 119.813 118.600 -0.042 0.000 2.500 57 c HA 0.155 4.725 4.570 -0.000 0.000 0.273 57 c C 3.131 177.183 174.090 -0.062 0.000 1.428 57 c CA 1.939 58.225 56.329 -0.071 0.000 1.766 57 c CB -1.764 40.677 42.510 -0.116 0.000 1.817 57 c HN 0.991 nan 8.230 nan 0.000 0.543 58 T N 0.349 114.888 114.554 -0.025 0.000 2.833 58 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 58 T C 1.583 176.304 174.700 0.035 0.000 1.054 58 T CA 1.746 63.849 62.100 0.004 0.000 1.135 58 T CB -0.553 68.323 68.868 0.013 0.000 0.869 58 T HN 0.636 nan 8.240 nan 0.000 0.466 59 S N 1.353 117.074 115.700 0.035 0.000 2.650 59 S HA 0.491 4.961 4.470 -0.000 0.000 0.219 59 S C 1.965 176.652 174.600 0.144 0.000 0.960 59 S CA 0.111 58.352 58.200 0.069 0.000 0.925 59 S CB -0.344 62.874 63.200 0.031 0.000 0.775 59 S HN 0.635 nan 8.310 nan 0.000 0.525 60 A N 1.320 124.211 122.820 0.118 0.000 2.206 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.211 60 A C 1.532 179.282 177.584 0.276 0.000 1.158 60 A CA 0.481 52.618 52.037 0.167 0.000 0.761 60 A CB -1.163 17.851 19.000 0.023 0.000 0.801 60 A HN 1.320 nan 8.150 nan 0.000 0.473 61 G N -0.666 108.327 108.800 0.322 0.000 2.693 61 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.226 61 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.226 61 G C -2.530 172.540 174.900 0.283 0.000 1.354 61 G CA -0.232 45.053 45.100 0.308 0.000 0.873 61 G HN 0.460 nan 8.290 nan 0.000 0.562 62 P HA 0.287 nan 4.420 nan 0.000 0.302 62 P C -0.134 177.110 177.300 -0.093 0.000 1.307 62 P CA -0.510 62.614 63.100 0.041 0.000 0.754 62 P CB 0.358 32.003 31.700 -0.092 0.000 1.298 63 H N -1.121 117.673 119.070 -0.460 0.000 2.815 63 H HA 0.039 4.595 4.556 -0.000 0.000 0.350 63 H C -0.009 175.109 175.328 -0.349 0.000 1.080 63 H CA -0.560 55.160 56.048 -0.545 0.000 1.433 63 H CB -0.004 29.456 29.762 -0.503 0.000 1.432 63 H HN 0.278 nan 8.280 nan 0.000 0.592 64 F N 3.557 123.353 119.950 -0.257 0.000 2.541 64 F HA -0.000 4.527 4.527 -0.000 0.000 0.378 64 F C 0.198 175.867 175.800 -0.218 0.000 1.068 64 F CA -0.464 57.394 58.000 -0.235 0.000 1.199 64 F CB 0.030 38.921 39.000 -0.181 0.000 1.091 64 F HN 0.488 nan 8.300 nan 0.000 0.555 65 N N 7.842 126.201 118.700 -0.567 0.000 2.673 65 N HA 0.292 5.032 4.740 -0.000 0.000 0.265 65 N C -2.209 173.013 175.510 -0.480 0.000 1.709 65 N CA -1.378 51.363 53.050 -0.514 0.000 0.792 65 N CB 0.550 38.754 38.487 -0.471 0.000 1.286 65 N HN 0.268 nan 8.380 nan 0.000 0.506 66 P HA -0.038 nan 4.420 nan 0.000 0.223 66 P C 0.835 177.975 177.300 -0.265 0.000 1.151 66 P CA 0.435 63.286 63.100 -0.416 0.000 0.787 66 P CB 0.637 32.047 31.700 -0.485 0.000 0.788 67 L N -0.438 120.615 121.223 -0.284 0.000 2.592 67 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 67 L C 0.623 177.432 176.870 -0.100 0.000 1.127 67 L CA 0.341 55.085 54.840 -0.159 0.000 0.884 67 L CB -1.179 40.788 42.059 -0.152 0.000 1.065 67 L HN -0.141 nan 8.230 nan 0.000 0.457 68 S N 0.062 115.698 115.700 -0.106 0.000 3.628 68 S HA -0.215 4.255 4.470 -0.000 0.000 0.373 68 S C 0.696 175.287 174.600 -0.015 0.000 0.968 68 S CA 0.599 58.765 58.200 -0.057 0.000 1.215 68 S CB -1.205 61.967 63.200 -0.047 0.000 0.912 68 S HN 0.478 nan 8.310 nan 0.000 0.495 69 R N 1.007 121.520 120.500 0.021 0.000 2.797 69 R HA 0.513 4.853 4.340 -0.000 0.000 0.251 69 R C 0.556 176.898 176.300 0.070 0.000 1.107 69 R CA -1.217 54.897 56.100 0.022 0.000 1.084 69 R CB 0.845 31.130 30.300 -0.024 0.000 1.205 69 R HN 0.475 nan 8.270 nan 0.000 0.515 70 K N 0.198 120.567 120.400 -0.052 0.000 2.138 70 K HA 0.081 4.401 4.320 -0.000 0.000 0.251 70 K C -0.374 175.924 176.600 -0.502 0.000 1.015 70 K CA -0.413 55.800 56.287 -0.123 0.000 0.917 70 K CB 0.598 33.045 32.500 -0.089 0.000 1.021 70 K HN 0.495 nan 8.250 nan 0.000 0.485 71 H N -0.865 117.817 119.070 -0.646 0.000 2.732 71 H HA 0.369 4.925 4.556 -0.000 0.000 0.351 71 H C 0.108 175.231 175.328 -0.342 0.000 1.090 71 H CA 1.378 56.975 56.048 -0.751 0.000 1.431 71 H CB 1.000 30.578 29.762 -0.306 0.000 1.447 71 H HN 0.834 nan 8.280 nan 0.000 0.582 72 G N 1.215 109.486 108.800 -0.881 0.000 2.726 72 G HA2 0.482 4.442 3.960 -0.000 0.000 0.198 72 G HA3 0.482 4.442 3.960 -0.000 0.000 0.198 72 G C 0.003 174.630 174.900 -0.455 0.000 1.195 72 G CA -0.071 44.732 45.100 -0.495 0.000 0.951 72 G HN 0.975 nan 8.290 nan 0.000 0.532 73 G N -0.983 107.687 108.800 -0.215 0.000 4.314 73 G HA2 0.297 4.257 3.960 -0.000 0.000 0.166 73 G HA3 0.297 4.257 3.960 -0.000 0.000 0.166 73 G C -1.164 173.707 174.900 -0.048 0.000 1.213 73 G CA 1.253 46.289 45.100 -0.107 0.000 1.027 73 G HN 0.612 nan 8.290 nan 0.000 0.352 74 P HA 0.141 nan 4.420 nan 0.000 0.222 74 P C 0.020 177.311 177.300 -0.015 0.000 1.153 74 P CA 0.844 63.936 63.100 -0.013 0.000 0.798 74 P CB 0.226 31.921 31.700 -0.009 0.000 0.796 75 K N 0.548 120.929 120.400 -0.032 0.000 2.265 75 K HA 0.150 4.470 4.320 -0.000 0.000 0.267 75 K C 0.241 176.824 176.600 -0.027 0.000 0.994 75 K CA -0.540 55.732 56.287 -0.026 0.000 0.860 75 K CB 1.287 33.769 32.500 -0.031 0.000 1.099 75 K HN -0.260 nan 8.250 nan 0.000 0.448 76 D N 1.977 122.372 120.400 -0.009 0.000 2.149 76 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 76 D C 0.968 177.265 176.300 -0.005 0.000 0.990 76 D CA 1.436 55.437 54.000 0.002 0.000 0.839 76 D CB 0.390 41.202 40.800 0.019 0.000 0.948 76 D HN 0.495 nan 8.370 nan 0.000 0.460 77 E N 0.226 120.419 120.200 -0.012 0.000 2.474 77 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 77 E C 0.029 176.606 176.600 -0.039 0.000 1.041 77 E CA 0.236 56.627 56.400 -0.015 0.000 0.874 77 E CB 0.248 29.944 29.700 -0.008 0.000 0.914 77 E HN 0.466 nan 8.360 nan 0.000 0.498 78 E N 1.412 121.577 120.200 -0.057 0.000 3.786 78 E HA 0.232 4.581 4.350 -0.000 0.000 0.215 78 E C -0.210 176.306 176.600 -0.140 0.000 1.188 78 E CA -0.227 56.122 56.400 -0.084 0.000 1.248 78 E CB 0.518 30.177 29.700 -0.068 0.000 1.260 78 E HN 0.099 nan 8.360 nan 0.000 0.426 79 R N -1.022 119.380 120.500 -0.164 0.000 2.741 79 R HA 0.368 4.708 4.340 -0.000 0.000 0.276 79 R C -1.112 175.072 176.300 -0.194 0.000 1.028 79 R CA -0.967 54.978 56.100 -0.259 0.000 0.865 79 R CB 0.684 30.869 30.300 -0.193 0.000 1.268 79 R HN 0.112 nan 8.270 nan 0.000 0.475 80 H N -0.181 118.813 119.070 -0.128 0.000 2.629 80 H HA 0.126 4.682 4.556 -0.000 0.000 0.357 80 H C 1.168 176.397 175.328 -0.165 0.000 1.121 80 H CA -0.558 55.405 56.048 -0.141 0.000 1.406 80 H CB 1.662 31.388 29.762 -0.059 0.000 1.456 80 H HN 0.305 nan 8.280 nan 0.000 0.579 81 V N 2.719 122.546 119.914 -0.144 0.000 2.317 81 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 81 V C 2.317 178.419 176.094 0.012 0.000 1.065 81 V CA 2.385 64.590 62.300 -0.158 0.000 1.049 81 V CB -0.751 30.805 31.823 -0.445 0.000 0.651 81 V HN 1.092 nan 8.190 nan 0.000 0.450 82 G N -0.666 108.161 108.800 0.045 0.000 2.848 82 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 82 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 82 G C 0.158 175.077 174.900 0.031 0.000 1.152 82 G CA -0.031 45.116 45.100 0.078 0.000 0.789 82 G HN 0.472 nan 8.290 nan 0.000 0.531 83 D N 0.714 121.139 120.400 0.042 0.000 2.374 83 D HA 0.228 4.867 4.640 -0.000 0.000 0.240 83 D C 0.779 177.140 176.300 0.101 0.000 1.229 83 D CA 0.020 54.054 54.000 0.056 0.000 0.895 83 D CB 1.319 42.065 40.800 -0.091 0.000 1.046 83 D HN 0.098 nan 8.370 nan 0.000 0.498 84 L N 2.822 124.153 121.223 0.180 0.000 3.017 84 L HA 0.259 4.598 4.340 -0.000 0.000 0.255 84 L C 0.975 178.014 176.870 0.282 0.000 1.247 84 L CA -0.333 54.629 54.840 0.203 0.000 1.038 84 L CB -0.232 41.922 42.059 0.159 0.000 1.380 84 L HN 0.318 nan 8.230 nan 0.000 0.548 85 R N -0.211 120.430 120.500 0.235 0.000 4.029 85 R HA -0.193 4.147 4.340 -0.000 0.000 0.323 85 R C -0.191 176.235 176.300 0.209 0.000 0.241 85 R CA 1.388 57.602 56.100 0.189 0.000 1.076 85 R CB -0.782 29.593 30.300 0.125 0.000 1.036 85 R HN 0.286 nan 8.270 nan 0.000 0.544 86 N N 0.303 119.092 118.700 0.148 0.000 2.240 86 N HA 0.482 5.221 4.740 -0.000 0.000 0.302 86 N C -1.004 174.519 175.510 0.021 0.000 1.106 86 N CA -0.132 52.978 53.050 0.100 0.000 0.778 86 N CB 2.359 40.882 38.487 0.059 0.000 1.431 86 N HN 0.358 nan 8.380 nan 0.000 0.479 87 V N -1.158 118.710 119.914 -0.078 0.000 2.837 87 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 87 V C 0.061 176.135 176.094 -0.033 0.000 1.059 87 V CA -0.213 61.982 62.300 -0.175 0.000 1.004 87 V CB 1.511 33.067 31.823 -0.444 0.000 1.045 87 V HN 0.585 nan 8.190 nan 0.000 0.465 88 T N 3.054 117.588 114.554 -0.033 0.000 2.815 88 T HA 0.760 5.109 4.350 -0.000 0.000 0.289 88 T C 0.021 174.731 174.700 0.016 0.000 1.000 88 T CA 0.161 62.272 62.100 0.018 0.000 0.958 88 T CB 1.091 69.960 68.868 0.003 0.000 0.944 88 T HN 1.322 nan 8.240 nan 0.000 0.442 89 A N 3.194 126.056 122.820 0.070 0.000 2.286 89 A HA 0.687 5.007 4.320 -0.000 0.000 0.286 89 A C 0.211 177.811 177.584 0.027 0.000 1.097 89 A CA -0.721 51.334 52.037 0.031 0.000 0.821 89 A CB 0.366 19.390 19.000 0.039 0.000 1.076 89 A HN 0.833 nan 8.150 nan 0.000 0.490 90 D N -0.248 120.156 120.400 0.006 0.000 2.440 90 D HA 0.192 4.832 4.640 -0.000 0.000 0.258 90 D C 1.003 177.306 176.300 0.005 0.000 1.092 90 D CA -0.355 53.648 54.000 0.004 0.000 1.016 90 D CB 0.745 41.542 40.800 -0.005 0.000 1.141 90 D HN 0.555 nan 8.370 nan 0.000 0.552 91 K N 0.032 120.435 120.400 0.004 0.000 2.103 91 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 91 K C 0.301 176.902 176.600 0.003 0.000 1.048 91 K CA 1.576 57.867 56.287 0.006 0.000 0.930 91 K CB -0.320 32.182 32.500 0.003 0.000 0.716 91 K HN 0.234 nan 8.250 nan 0.000 0.444 92 D N 0.260 120.659 120.400 -0.002 0.000 2.349 92 D HA 0.102 4.741 4.640 -0.000 0.000 0.224 92 D C 0.554 176.847 176.300 -0.011 0.000 1.029 92 D CA 1.045 55.041 54.000 -0.006 0.000 0.879 92 D CB 0.518 41.313 40.800 -0.008 0.000 0.906 92 D HN 0.568 nan 8.370 nan 0.000 0.528 93 G N -0.042 108.752 108.800 -0.009 0.000 2.160 93 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.244 93 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.244 93 G C 0.080 174.953 174.900 -0.046 0.000 1.022 93 G CA 0.030 45.117 45.100 -0.021 0.000 0.741 93 G HN 0.272 nan 8.290 nan 0.000 0.508 94 V N 0.424 120.316 119.914 -0.036 0.000 2.398 94 V HA 0.786 4.906 4.120 -0.000 0.000 0.286 94 V C 0.621 176.686 176.094 -0.048 0.000 1.026 94 V CA -0.217 62.056 62.300 -0.046 0.000 0.868 94 V CB 1.647 33.451 31.823 -0.032 0.000 0.982 94 V HN 1.144 nan 8.190 nan 0.000 0.443 95 A N 3.258 126.033 122.820 -0.075 0.000 2.260 95 A HA 0.608 4.928 4.320 -0.000 0.000 0.314 95 A C -0.444 177.093 177.584 -0.079 0.000 1.257 95 A CA -0.459 51.528 52.037 -0.083 0.000 0.871 95 A CB 0.666 19.586 19.000 -0.134 0.000 1.166 95 A HN 0.818 nan 8.150 nan 0.000 0.522 96 D N 2.792 123.160 120.400 -0.053 0.000 2.347 96 D HA 0.389 5.029 4.640 -0.000 0.000 0.235 96 D C -0.616 175.662 176.300 -0.037 0.000 1.149 96 D CA 0.083 54.065 54.000 -0.030 0.000 0.850 96 D CB 0.961 41.755 40.800 -0.010 0.000 1.061 96 D HN 0.156 nan 8.370 nan 0.000 0.487 97 V N 3.335 123.225 119.914 -0.040 0.000 2.407 97 V HA 0.509 4.629 4.120 -0.000 0.000 0.278 97 V C 0.192 176.320 176.094 0.057 0.000 1.037 97 V CA -0.483 61.790 62.300 -0.046 0.000 0.900 97 V CB 1.232 32.982 31.823 -0.121 0.000 0.983 97 V HN 0.628 nan 8.190 nan 0.000 0.459 98 S N 5.869 121.606 115.700 0.062 0.000 2.446 98 S HA 0.679 5.148 4.470 -0.000 0.000 0.230 98 S C -0.945 173.707 174.600 0.087 0.000 1.051 98 S CA -0.520 57.744 58.200 0.107 0.000 1.113 98 S CB 0.298 63.537 63.200 0.065 0.000 1.184 98 S HN 0.746 nan 8.310 nan 0.000 0.435 99 I N 0.271 120.914 120.570 0.121 0.000 3.191 99 I HA 0.774 4.944 4.170 -0.000 0.000 0.313 99 I C -0.989 175.203 176.117 0.126 0.000 1.193 99 I CA -0.750 60.616 61.300 0.110 0.000 0.968 99 I CB 1.976 40.048 38.000 0.120 0.000 1.262 99 I HN 0.361 nan 8.210 nan 0.000 0.456 100 E N 1.073 121.336 120.200 0.106 0.000 2.224 100 E HA 0.432 4.782 4.350 -0.000 0.000 0.265 100 E C -1.852 174.813 176.600 0.107 0.000 0.878 100 E CA -0.525 55.939 56.400 0.108 0.000 0.759 100 E CB 2.230 31.974 29.700 0.073 0.000 1.164 100 E HN 0.726 nan 8.360 nan 0.000 0.414 101 D N 0.609 121.085 120.400 0.127 0.000 2.646 101 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 101 D C -0.247 176.118 176.300 0.108 0.000 1.099 101 D CA -0.347 53.725 54.000 0.119 0.000 0.849 101 D CB 1.538 42.426 40.800 0.147 0.000 1.448 101 D HN 0.151 nan 8.370 nan 0.000 0.489 102 S N 1.468 117.220 115.700 0.086 0.000 2.540 102 S HA 0.094 4.564 4.470 -0.000 0.000 0.218 102 S C 1.146 175.795 174.600 0.081 0.000 0.977 102 S CA -0.267 57.976 58.200 0.071 0.000 0.918 102 S CB 0.598 63.828 63.200 0.049 0.000 0.806 102 S HN 0.414 nan 8.310 nan 0.000 0.496 103 V N 1.737 121.718 119.914 0.112 0.000 2.908 103 V HA 0.276 4.396 4.120 -0.000 0.000 0.240 103 V C 0.985 177.227 176.094 0.247 0.000 1.117 103 V CA 0.041 62.443 62.300 0.170 0.000 1.133 103 V CB -0.275 31.622 31.823 0.123 0.000 0.857 103 V HN 0.544 nan 8.190 nan 0.000 0.478 104 I N -0.717 119.961 120.570 0.181 0.000 2.993 104 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 104 I C 0.138 176.352 176.117 0.163 0.000 1.215 104 I CA 0.655 62.067 61.300 0.187 0.000 1.393 104 I CB 0.703 38.795 38.000 0.154 0.000 1.371 104 I HN 0.156 nan 8.210 nan 0.000 0.602 105 S N 2.975 118.761 115.700 0.144 0.000 2.607 105 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 105 S C -0.123 174.497 174.600 0.034 0.000 1.148 105 S CA -0.911 57.343 58.200 0.090 0.000 0.833 105 S CB 1.657 64.906 63.200 0.082 0.000 1.130 105 S HN 0.700 nan 8.310 nan 0.000 0.470 106 L N 2.371 123.605 121.223 0.019 0.000 2.818 106 L HA 0.382 4.722 4.340 -0.000 0.000 0.243 106 L C 0.240 177.107 176.870 -0.005 0.000 1.185 106 L CA -0.117 54.712 54.840 -0.019 0.000 0.988 106 L CB -0.005 42.052 42.059 -0.003 0.000 1.292 106 L HN 0.670 nan 8.230 nan 0.000 0.519 107 S N -1.881 113.827 115.700 0.014 0.000 2.615 107 S HA 0.824 5.294 4.470 -0.000 0.000 0.269 107 S C -0.038 174.583 174.600 0.035 0.000 1.161 107 S CA -0.157 58.053 58.200 0.016 0.000 0.817 107 S CB 2.078 65.285 63.200 0.012 0.000 1.131 107 S HN 0.325 nan 8.310 nan 0.000 0.467 108 G N 1.335 110.157 108.800 0.036 0.000 2.645 108 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.239 108 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.239 108 G C -0.172 174.790 174.900 0.103 0.000 1.331 108 G CA 0.334 45.465 45.100 0.050 0.000 0.890 108 G HN 0.962 nan 8.290 nan 0.000 0.572 109 D N -0.238 120.245 120.400 0.139 0.000 2.355 109 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 109 D C 1.297 177.802 176.300 0.341 0.000 1.004 109 D CA 1.013 55.136 54.000 0.205 0.000 0.880 109 D CB -0.105 40.794 40.800 0.165 0.000 0.911 109 D HN 0.691 nan 8.370 nan 0.000 0.528 110 H N -0.247 118.894 119.070 0.117 0.000 2.519 110 H HA 0.153 4.708 4.556 -0.000 0.000 0.289 110 H C 0.368 175.846 175.328 0.250 0.000 1.040 110 H CA -0.620 55.537 56.048 0.181 0.000 1.165 110 H CB 0.419 30.230 29.762 0.082 0.000 1.462 110 H HN 0.044 nan 8.280 nan 0.000 0.555 111 C N 2.413 121.870 119.300 0.261 0.000 2.648 111 C HA 0.045 4.505 4.460 -0.000 0.000 0.419 111 C C 2.107 177.049 174.990 -0.080 0.000 1.352 111 C CA -0.247 58.818 59.018 0.077 0.000 1.816 111 C CB -1.168 26.582 27.740 0.017 0.000 2.598 111 C HN 0.675 nan 8.230 nan 0.000 0.598 112 I N 4.180 124.655 120.570 -0.159 0.000 3.968 112 I HA 0.345 4.515 4.170 -0.000 0.000 0.328 112 I C 0.532 176.449 176.117 -0.332 0.000 1.290 112 I CA -0.033 61.072 61.300 -0.324 0.000 1.163 112 I CB -0.269 37.566 38.000 -0.275 0.000 1.024 112 I HN 0.473 nan 8.210 nan 0.000 0.413 113 I N 3.550 123.969 120.570 -0.253 0.000 2.683 113 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 113 I C 1.515 177.525 176.117 -0.178 0.000 1.175 113 I CA 1.399 62.574 61.300 -0.208 0.000 1.429 113 I CB 0.486 38.401 38.000 -0.141 0.000 1.371 113 I HN 0.550 nan 8.210 nan 0.000 0.569 114 G N 4.950 113.661 108.800 -0.148 0.000 2.179 114 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 114 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 114 G C 0.375 175.200 174.900 -0.126 0.000 0.977 114 G CA -0.195 44.838 45.100 -0.112 0.000 0.641 114 G HN 0.619 nan 8.290 nan 0.000 0.533 115 R N -0.617 119.769 120.500 -0.190 0.000 2.810 115 R HA 0.702 5.042 4.340 -0.000 0.000 0.245 115 R C -0.580 175.647 176.300 -0.122 0.000 1.168 115 R CA -0.418 55.564 56.100 -0.197 0.000 1.096 115 R CB 0.766 30.837 30.300 -0.382 0.000 1.259 115 R HN 0.104 nan 8.270 nan 0.000 0.518 116 T N 1.732 116.245 114.554 -0.069 0.000 2.779 116 T HA 0.292 4.642 4.350 -0.000 0.000 0.280 116 T C -0.841 173.860 174.700 0.001 0.000 0.987 116 T CA -0.572 61.516 62.100 -0.019 0.000 0.966 116 T CB 0.975 69.849 68.868 0.011 0.000 0.933 116 T HN 0.144 nan 8.240 nan 0.000 0.442 117 L N 5.437 126.655 121.223 -0.009 0.000 2.292 117 L HA 0.672 5.012 4.340 -0.000 0.000 0.284 117 L C -0.892 175.980 176.870 0.003 0.000 1.065 117 L CA -0.124 54.708 54.840 -0.014 0.000 0.806 117 L CB 0.846 42.912 42.059 0.011 0.000 1.175 117 L HN 0.419 nan 8.230 nan 0.000 0.431 118 V N 5.531 125.458 119.914 0.021 0.000 2.656 118 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 118 V C -0.656 175.487 176.094 0.082 0.000 1.051 118 V CA -0.803 61.489 62.300 -0.014 0.000 0.893 118 V CB 1.968 33.721 31.823 -0.117 0.000 0.999 118 V HN 0.549 nan 8.190 nan 0.000 0.426 119 V N 4.461 124.404 119.914 0.047 0.000 2.459 119 V HA 0.592 4.711 4.120 -0.000 0.000 0.295 119 V C -0.524 175.546 176.094 -0.041 0.000 1.029 119 V CA -0.206 62.167 62.300 0.122 0.000 0.874 119 V CB 1.479 33.376 31.823 0.123 0.000 0.985 119 V HN 0.914 nan 8.190 nan 0.000 0.438 120 H N 3.517 122.643 119.070 0.095 0.000 2.595 120 H HA 0.320 4.876 4.556 -0.000 0.000 0.346 120 H C 0.623 176.079 175.328 0.213 0.000 1.181 120 H CA -0.013 56.099 56.048 0.107 0.000 1.242 120 H CB 2.170 31.973 29.762 0.067 0.000 1.652 120 H HN 0.851 nan 8.280 nan 0.000 0.548 121 E N 1.365 121.745 120.200 0.300 0.000 2.077 121 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 121 E C -0.368 176.340 176.600 0.180 0.000 0.989 121 E CA 1.180 57.731 56.400 0.252 0.000 0.800 121 E CB 0.383 30.180 29.700 0.162 0.000 0.746 121 E HN 0.425 nan 8.360 nan 0.000 0.452 122 K N -0.599 119.864 120.400 0.105 0.000 2.346 122 K HA 0.564 4.884 4.320 -0.000 0.000 0.238 122 K C -0.880 175.682 176.600 -0.062 0.000 1.039 122 K CA -0.626 55.640 56.287 -0.034 0.000 0.861 122 K CB 1.692 34.197 32.500 0.009 0.000 1.278 122 K HN 0.033 nan 8.250 nan 0.000 0.460 123 A N 1.185 123.949 122.820 -0.092 0.000 2.462 123 A HA 0.020 4.340 4.320 -0.000 0.000 0.243 123 A C -0.260 177.330 177.584 0.011 0.000 1.076 123 A CA 0.020 52.028 52.037 -0.048 0.000 0.773 123 A CB 0.038 19.011 19.000 -0.044 0.000 1.010 123 A HN 0.680 nan 8.150 nan 0.000 0.493 124 D N 1.334 121.769 120.400 0.058 0.000 2.348 124 D HA 0.098 4.738 4.640 -0.000 0.000 0.253 124 D C 0.396 176.769 176.300 0.121 0.000 1.161 124 D CA -0.086 53.994 54.000 0.134 0.000 0.876 124 D CB 0.968 41.928 40.800 0.266 0.000 1.160 124 D HN 0.544 nan 8.370 nan 0.000 0.459 125 D N 3.742 124.208 120.400 0.110 0.000 2.363 125 D HA -0.073 4.567 4.640 -0.000 0.000 0.226 125 D C 1.283 177.646 176.300 0.105 0.000 1.020 125 D CA -0.034 54.016 54.000 0.083 0.000 0.892 125 D CB -0.486 40.345 40.800 0.052 0.000 0.900 125 D HN 0.565 nan 8.370 nan 0.000 0.531 126 L N -1.673 119.656 121.223 0.175 0.000 4.429 126 L HA -0.242 4.098 4.340 -0.000 0.000 0.422 126 L C 1.384 178.297 176.870 0.072 0.000 1.149 126 L CA 0.274 55.177 54.840 0.105 0.000 0.972 126 L CB -2.077 40.009 42.059 0.045 0.000 2.059 126 L HN 0.450 nan 8.230 nan 0.000 0.870 127 G N -1.222 107.680 108.800 0.170 0.000 2.175 127 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 127 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 127 G C 0.533 175.460 174.900 0.045 0.000 0.982 127 G CA 0.414 45.578 45.100 0.107 0.000 0.641 127 G HN 0.257 nan 8.290 nan 0.000 0.527 128 K N 0.532 120.956 120.400 0.041 0.000 2.455 128 K HA 0.347 4.666 4.320 -0.000 0.000 0.206 128 K C 1.921 178.533 176.600 0.020 0.000 1.027 128 K CA 0.427 56.727 56.287 0.022 0.000 1.113 128 K CB 0.585 33.094 32.500 0.016 0.000 0.850 128 K HN 0.366 nan 8.250 nan 0.000 0.503 129 G N 0.634 109.448 108.800 0.025 0.000 2.650 129 G HA2 0.046 4.006 3.960 -0.000 0.000 0.214 129 G HA3 0.046 4.006 3.960 -0.000 0.000 0.214 129 G C 0.968 175.874 174.900 0.009 0.000 1.136 129 G CA 0.494 45.603 45.100 0.016 0.000 0.789 129 G HN 0.381 nan 8.290 nan 0.000 0.536 130 G N -0.240 108.565 108.800 0.008 0.000 2.137 130 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 130 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 130 G C -0.031 174.870 174.900 0.002 0.000 1.002 130 G CA 0.431 45.533 45.100 0.004 0.000 0.702 130 G HN 1.176 nan 8.290 nan 0.000 0.515 131 N N -2.012 116.688 118.700 0.001 0.000 2.647 131 N HA 0.607 5.346 4.740 -0.000 0.000 0.266 131 N C 0.415 175.922 175.510 -0.005 0.000 1.373 131 N CA -0.519 52.530 53.050 -0.002 0.000 0.807 131 N CB 0.777 39.262 38.487 -0.003 0.000 1.513 131 N HN -0.158 nan 8.380 nan 0.000 0.505 132 E N -0.043 120.153 120.200 -0.008 0.000 2.110 132 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 132 E C 1.108 177.696 176.600 -0.019 0.000 0.988 132 E CA 1.275 57.668 56.400 -0.011 0.000 0.804 132 E CB -0.060 29.633 29.700 -0.011 0.000 0.745 132 E HN 0.749 nan 8.360 nan 0.000 0.458 133 E N -0.412 119.773 120.200 -0.024 0.000 2.204 133 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 133 E C 1.919 178.484 176.600 -0.059 0.000 0.989 133 E CA 1.073 57.447 56.400 -0.043 0.000 0.824 133 E CB -0.460 29.218 29.700 -0.037 0.000 0.756 133 E HN 0.131 nan 8.360 nan 0.000 0.477 134 S N -0.907 114.775 115.700 -0.030 0.000 2.383 134 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 134 S C 1.896 176.504 174.600 0.012 0.000 1.030 134 S CA 1.990 60.182 58.200 -0.013 0.000 1.002 134 S CB -0.630 62.579 63.200 0.014 0.000 0.829 134 S HN 0.570 nan 8.310 nan 0.000 0.467 135 T N -2.152 112.407 114.554 0.008 0.000 3.148 135 T HA 0.296 4.646 4.350 -0.000 0.000 0.253 135 T C 1.401 176.113 174.700 0.021 0.000 1.134 135 T CA 0.280 62.395 62.100 0.026 0.000 1.051 135 T CB 0.051 68.922 68.868 0.004 0.000 0.959 135 T HN 0.336 nan 8.240 nan 0.000 0.525 136 K N 0.749 121.126 120.400 -0.037 0.000 2.273 136 K HA 0.111 4.431 4.320 -0.000 0.000 0.206 136 K C 2.310 178.761 176.600 -0.249 0.000 1.072 136 K CA 1.164 57.410 56.287 -0.068 0.000 0.953 136 K CB 0.501 32.945 32.500 -0.093 0.000 1.043 136 K HN 0.432 nan 8.250 nan 0.000 0.477 137 T N -4.607 109.694 114.554 -0.422 0.000 2.966 137 T HA 0.227 4.577 4.350 -0.000 0.000 0.254 137 T C 1.259 175.463 174.700 -0.827 0.000 0.961 137 T CA 0.583 62.277 62.100 -0.676 0.000 0.915 137 T CB 1.155 69.809 68.868 -0.357 0.000 1.186 137 T HN 0.294 nan 8.240 nan 0.000 0.505 138 G N 2.504 110.946 108.800 -0.597 0.000 2.179 138 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 138 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 138 G C 0.360 175.222 174.900 -0.063 0.000 0.977 138 G CA 0.086 45.046 45.100 -0.233 0.000 0.641 138 G HN 0.690 nan 8.290 nan 0.000 0.533 139 N N -1.815 116.837 118.700 -0.081 0.000 2.758 139 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 139 N C 1.148 176.653 175.510 -0.008 0.000 1.076 139 N CA 1.398 54.431 53.050 -0.027 0.000 0.696 139 N CB -1.389 37.091 38.487 -0.011 0.000 0.979 139 N HN 1.627 nan 8.380 nan 0.000 0.550 140 A N -0.229 122.570 122.820 -0.037 0.000 2.278 140 A HA 0.503 4.823 4.320 -0.000 0.000 0.212 140 A C 1.522 179.146 177.584 0.066 0.000 1.213 140 A CA 1.287 53.293 52.037 -0.052 0.000 0.840 140 A CB -0.101 18.759 19.000 -0.233 0.000 0.866 140 A HN 1.171 nan 8.150 nan 0.000 0.489 141 G N -0.054 108.809 108.800 0.104 0.000 2.598 141 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.244 141 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.244 141 G C 0.375 175.458 174.900 0.304 0.000 1.302 141 G CA 0.139 45.336 45.100 0.162 0.000 0.903 141 G HN 1.742 nan 8.290 nan 0.000 0.575 142 S N -0.359 115.468 115.700 0.212 0.000 2.589 142 S HA 0.536 5.006 4.470 -0.000 0.000 0.265 142 S C 0.493 175.146 174.600 0.089 0.000 1.342 142 S CA 0.292 58.584 58.200 0.153 0.000 1.005 142 S CB 0.956 64.203 63.200 0.079 0.000 0.909 142 S HN 0.805 nan 8.310 nan 0.000 0.555 143 R N 1.609 122.067 120.500 -0.069 0.000 2.205 143 R HA 0.315 4.655 4.340 -0.000 0.000 0.342 143 R C 0.503 176.712 176.300 -0.152 0.000 1.058 143 R CA -0.264 55.663 56.100 -0.289 0.000 0.904 143 R CB 0.213 30.346 30.300 -0.279 0.000 1.089 143 R HN 0.649 nan 8.270 nan 0.000 0.471 144 L N 1.355 122.500 121.223 -0.129 0.000 2.162 144 L HA 0.172 4.512 4.340 -0.000 0.000 0.205 144 L C 0.897 177.726 176.870 -0.069 0.000 1.086 144 L CA 0.652 55.453 54.840 -0.065 0.000 0.778 144 L CB 0.009 42.045 42.059 -0.039 0.000 0.928 144 L HN 0.574 nan 8.230 nan 0.000 0.446 145 A N -1.059 121.711 122.820 -0.082 0.000 2.594 145 A HA 0.640 4.960 4.320 -0.000 0.000 0.295 145 A C -1.099 176.450 177.584 -0.059 0.000 1.071 145 A CA -0.532 51.470 52.037 -0.059 0.000 0.685 145 A CB 1.388 20.364 19.000 -0.041 0.000 1.285 145 A HN 0.268 nan 8.150 nan 0.000 0.405 146 c N -1.033 117.541 118.600 -0.043 0.000 3.321 146 c HA 1.055 5.625 4.570 -0.000 0.000 0.329 146 c C 0.055 174.135 174.090 -0.016 0.000 1.394 146 c CA -0.076 56.232 56.329 -0.035 0.000 1.291 146 c CB 1.203 43.670 42.510 -0.072 0.000 1.606 146 c HN 2.484 nan 8.230 nan 0.000 0.463 147 G N -0.204 108.591 108.800 -0.007 0.000 2.632 147 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 147 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 147 G C -1.638 173.257 174.900 -0.007 0.000 1.465 147 G CA -0.449 44.649 45.100 -0.004 0.000 0.824 147 G HN 1.326 nan 8.290 nan 0.000 0.509 148 V N 1.190 121.096 119.914 -0.013 0.000 2.583 148 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 148 V C 0.570 176.643 176.094 -0.035 0.000 1.051 148 V CA -0.296 61.987 62.300 -0.028 0.000 1.010 148 V CB 1.250 33.057 31.823 -0.025 0.000 0.988 148 V HN 0.536 nan 8.190 nan 0.000 0.478 149 I N 4.051 124.576 120.570 -0.076 0.000 2.396 149 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 149 I C 0.935 176.991 176.117 -0.101 0.000 1.056 149 I CA 0.481 61.715 61.300 -0.109 0.000 1.365 149 I CB 0.844 38.688 38.000 -0.260 0.000 1.407 149 I HN 0.750 nan 8.210 nan 0.000 0.509 150 G N 6.397 115.161 108.800 -0.059 0.000 2.454 150 G HA2 0.673 4.633 3.960 -0.000 0.000 0.329 150 G HA3 0.673 4.633 3.960 -0.000 0.000 0.329 150 G C -0.477 174.401 174.900 -0.037 0.000 1.177 150 G CA -0.816 44.257 45.100 -0.045 0.000 0.951 150 G HN 0.472 nan 8.290 nan 0.000 0.485 151 I N 1.094 121.646 120.570 -0.030 0.000 2.618 151 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 151 I C 0.889 177.008 176.117 0.003 0.000 1.146 151 I CA 0.162 61.453 61.300 -0.015 0.000 1.425 151 I CB 1.105 39.097 38.000 -0.013 0.000 1.383 151 I HN 0.501 nan 8.210 nan 0.000 0.562 152 A N 6.130 128.960 122.820 0.017 0.000 2.350 152 A HA 0.485 4.805 4.320 -0.000 0.000 0.318 152 A C -0.350 177.254 177.584 0.033 0.000 1.132 152 A CA -0.601 51.451 52.037 0.026 0.000 0.811 152 A CB 1.390 20.410 19.000 0.034 0.000 1.313 152 A HN 0.723 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481