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 2pjq_1_C DATA FIRST_RESID 2 DATA SEQUENCE ITETQLTAIQ TYALQKLAHD HSGHGRDHLQ RVNRLARRLA KDEGANLNLT DATA SEQUENCE LAAAWLHDVI DXXXXANPAK AHQDLIVQLN AQNVTADDQT AIFAIIDHXS DATA SEQUENCE FSKSFNGPQK LSLEGQVVQD ADRLDAIGAI GIARALYYSG HVGEKIYDPA DATA SEQUENCE IAPREHXTRE QYRHQPGTAI NHFYEKLFKL AALXNTDTAK ALAAHRTAVX DATA SEQUENCE HEFVDQFKAE WTAD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.129 176.117 0.021 0.000 1.063 2 I CA 0.000 61.314 61.300 0.023 0.000 1.566 2 I CB 0.000 38.019 38.000 0.031 0.000 1.214 3 T N -1.127 113.438 114.554 0.018 0.000 2.912 3 T HA 0.413 4.763 4.350 0.000 0.000 0.288 3 T C 0.560 175.271 174.700 0.019 0.000 1.030 3 T CA -0.623 61.486 62.100 0.016 0.000 1.020 3 T CB 2.586 71.460 68.868 0.010 0.000 1.056 3 T HN 0.744 nan 8.240 nan 0.000 0.480 4 E N 1.478 121.689 120.200 0.019 0.000 2.065 4 E HA -0.182 4.168 4.350 0.000 0.000 0.201 4 E C 1.803 178.411 176.600 0.015 0.000 1.016 4 E CA 2.238 58.651 56.400 0.022 0.000 0.818 4 E CB -0.728 28.983 29.700 0.018 0.000 0.749 4 E HN 0.789 nan 8.360 nan 0.000 0.453 5 T N -0.041 114.517 114.554 0.007 0.000 3.160 5 T HA -0.022 4.328 4.350 0.000 0.000 0.257 5 T C 1.419 176.116 174.700 -0.006 0.000 1.147 5 T CA 0.697 62.796 62.100 -0.001 0.000 1.064 5 T CB -0.047 68.819 68.868 -0.003 0.000 0.949 5 T HN 0.213 nan 8.240 nan 0.000 0.526 6 Q N -0.227 119.573 119.800 -0.000 0.000 2.324 6 Q HA 0.271 4.611 4.340 0.000 0.000 0.207 6 Q C 2.109 178.108 176.000 -0.002 0.000 0.928 6 Q CA 0.129 55.930 55.803 -0.003 0.000 0.890 6 Q CB 0.079 28.819 28.738 0.003 0.000 1.001 6 Q HN 0.405 nan 8.270 nan 0.000 0.517 7 L N 0.627 121.858 121.223 0.014 0.000 1.970 7 L HA -0.225 4.115 4.340 0.000 0.000 0.212 7 L C 2.526 179.382 176.870 -0.023 0.000 1.071 7 L CA 2.064 56.923 54.840 0.032 0.000 0.751 7 L CB -0.644 41.457 42.059 0.070 0.000 0.889 7 L HN 0.455 nan 8.230 nan 0.000 0.432 8 T N -2.728 111.805 114.554 -0.035 0.000 2.803 8 T HA -0.196 4.154 4.350 0.000 0.000 0.269 8 T C 1.762 176.393 174.700 -0.114 0.000 1.052 8 T CA 1.051 63.095 62.100 -0.093 0.000 1.136 8 T CB -0.542 68.291 68.868 -0.058 0.000 0.864 8 T HN 0.412 nan 8.240 nan 0.000 0.467 9 A N 1.449 124.231 122.820 -0.065 0.000 1.933 9 A HA 0.149 4.469 4.320 0.000 0.000 0.218 9 A C 2.387 179.945 177.584 -0.044 0.000 1.175 9 A CA 1.289 53.298 52.037 -0.048 0.000 0.628 9 A CB -0.726 18.255 19.000 -0.032 0.000 0.814 9 A HN 0.604 nan 8.150 nan 0.000 0.444 10 I N -0.832 119.706 120.570 -0.054 0.000 2.353 10 I HA -0.241 3.929 4.170 0.000 0.000 0.248 10 I C 2.758 178.788 176.117 -0.145 0.000 1.119 10 I CA 1.495 62.780 61.300 -0.024 0.000 1.417 10 I CB -0.274 37.735 38.000 0.016 0.000 1.078 10 I HN 0.535 nan 8.210 nan 0.000 0.421 11 Q N 0.711 120.277 119.800 -0.389 0.000 2.020 11 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 11 Q C 2.136 177.791 176.000 -0.576 0.000 0.982 11 Q CA 2.379 57.633 55.803 -0.915 0.000 0.838 11 Q CB -0.038 28.093 28.738 -1.012 0.000 0.899 11 Q HN 0.375 nan 8.270 nan 0.000 0.423 12 T N 0.230 114.589 114.554 -0.325 0.000 2.665 12 T HA -0.230 4.120 4.350 0.000 0.000 0.268 12 T C 1.400 176.017 174.700 -0.139 0.000 1.035 12 T CA 1.630 63.608 62.100 -0.204 0.000 1.151 12 T CB -0.588 68.214 68.868 -0.110 0.000 0.862 12 T HN 0.462 nan 8.240 nan 0.000 0.438 13 Y N 1.846 122.040 120.300 -0.176 0.000 2.224 13 Y HA -0.000 4.550 4.550 0.000 0.000 0.289 13 Y C 2.458 178.292 175.900 -0.111 0.000 1.146 13 Y CA 0.864 58.894 58.100 -0.116 0.000 1.182 13 Y CB -0.631 37.781 38.460 -0.081 0.000 0.983 13 Y HN 0.180 nan 8.280 nan 0.000 0.524 14 A N 0.228 122.951 122.820 -0.163 0.000 1.898 14 A HA -0.099 4.221 4.320 0.000 0.000 0.216 14 A C 2.295 179.762 177.584 -0.195 0.000 1.181 14 A CA 1.606 53.547 52.037 -0.161 0.000 0.620 14 A CB -1.017 18.004 19.000 0.035 0.000 0.819 14 A HN 0.533 nan 8.150 nan 0.000 0.442 15 L N -1.148 119.935 121.223 -0.233 0.000 2.017 15 L HA -0.244 4.096 4.340 0.000 0.000 0.208 15 L C 2.916 179.665 176.870 -0.202 0.000 1.073 15 L CA 1.614 56.345 54.840 -0.181 0.000 0.745 15 L CB -0.621 41.311 42.059 -0.211 0.000 0.894 15 L HN 0.351 nan 8.230 nan 0.000 0.432 16 Q N -0.011 119.647 119.800 -0.236 0.000 2.061 16 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 16 Q C 2.157 178.002 176.000 -0.258 0.000 0.984 16 Q CA 1.313 56.977 55.803 -0.231 0.000 0.846 16 Q CB -0.145 28.476 28.738 -0.195 0.000 0.902 16 Q HN 0.138 nan 8.270 nan 0.000 0.421 17 K N -0.045 120.151 120.400 -0.339 0.000 2.281 17 K HA -0.069 4.251 4.320 0.000 0.000 0.203 17 K C 0.721 177.202 176.600 -0.199 0.000 1.046 17 K CA 0.885 56.988 56.287 -0.307 0.000 0.938 17 K CB 0.051 32.277 32.500 -0.456 0.000 0.737 17 K HN 0.272 nan 8.250 nan 0.000 0.458 18 L N 0.150 121.260 121.223 -0.187 0.000 3.110 18 L HA 0.266 4.607 4.340 0.000 0.000 0.266 18 L C 0.119 176.874 176.870 -0.192 0.000 1.257 18 L CA -0.480 54.278 54.840 -0.137 0.000 1.038 18 L CB 0.794 42.820 42.059 -0.054 0.000 1.395 18 L HN -0.156 nan 8.230 nan 0.000 0.566 19 A N -1.155 121.474 122.820 -0.319 0.000 2.304 19 A HA 0.522 4.842 4.320 0.000 0.000 0.301 19 A C 0.407 177.611 177.584 -0.634 0.000 1.132 19 A CA -0.192 51.529 52.037 -0.527 0.000 0.819 19 A CB 0.069 18.617 19.000 -0.753 0.000 1.094 19 A HN 0.582 nan 8.150 nan 0.000 0.492 20 H N 0.032 118.984 119.070 -0.197 0.000 2.899 20 H HA -0.189 4.367 4.556 0.000 0.000 0.282 20 H C 0.601 175.369 175.328 -0.933 0.000 1.198 20 H CA 1.147 56.912 56.048 -0.471 0.000 1.140 20 H CB -1.835 27.842 29.762 -0.141 0.000 1.317 20 H HN 0.951 nan 8.280 nan 0.000 0.375 21 D N 0.553 120.604 120.400 -0.582 0.000 2.077 21 D HA -0.150 4.490 4.640 0.000 0.000 0.193 21 D C 0.597 176.660 176.300 -0.395 0.000 0.989 21 D CA 1.990 55.779 54.000 -0.352 0.000 0.831 21 D CB 0.009 40.734 40.800 -0.124 0.000 0.979 21 D HN 0.585 nan 8.370 nan 0.000 0.449 22 H N -1.196 117.867 119.070 -0.010 0.000 2.750 22 H HA -0.103 4.454 4.556 0.000 0.000 0.327 22 H C 0.497 175.635 175.328 -0.316 0.000 1.199 22 H CA 0.908 56.938 56.048 -0.029 0.000 1.149 22 H CB -2.294 27.438 29.762 -0.051 0.000 1.543 22 H HN 0.288 nan 8.280 nan 0.000 0.427 23 S N -2.889 112.822 115.700 0.018 0.000 2.648 23 S HA 0.409 4.879 4.470 0.000 0.000 0.270 23 S C 1.506 176.230 174.600 0.208 0.000 1.034 23 S CA 0.589 58.841 58.200 0.087 0.000 1.376 23 S CB 1.121 64.467 63.200 0.244 0.000 1.227 23 S HN 1.425 nan 8.310 nan 0.000 0.676 24 G N 1.619 110.329 108.800 -0.150 0.000 2.168 24 G HA2 -0.107 3.853 3.960 0.000 0.000 0.197 24 G HA3 -0.107 3.853 3.960 0.000 0.000 0.197 24 G C -0.060 174.363 174.900 -0.795 0.000 0.997 24 G CA 0.061 44.835 45.100 -0.543 0.000 0.658 24 G HN 0.627 nan 8.290 nan 0.000 0.513 25 H N 0.274 119.260 119.070 -0.140 0.000 2.591 25 H HA 0.507 5.063 4.556 0.000 0.000 0.241 25 H C 1.087 176.441 175.328 0.043 0.000 1.292 25 H CA 0.179 56.166 56.048 -0.101 0.000 1.022 25 H CB 0.426 30.130 29.762 -0.096 0.000 1.875 25 H HN 0.449 nan 8.280 nan 0.000 0.570 26 G N 0.341 109.187 108.800 0.077 0.000 2.543 26 G HA2 0.145 4.106 3.960 0.000 0.000 0.267 26 G HA3 0.145 4.106 3.960 0.000 0.000 0.267 26 G C 1.085 176.043 174.900 0.097 0.000 1.406 26 G CA -0.691 44.443 45.100 0.057 0.000 1.048 26 G HN 0.204 nan 8.290 nan 0.000 0.548 27 R N -0.251 120.285 120.500 0.060 0.000 2.122 27 R HA -0.143 4.197 4.340 0.000 0.000 0.236 27 R C 2.043 178.393 176.300 0.083 0.000 1.129 27 R CA 2.022 58.173 56.100 0.086 0.000 0.925 27 R CB -0.616 29.713 30.300 0.049 0.000 0.850 27 R HN 0.496 nan 8.270 nan 0.000 0.431 28 D N -0.195 120.232 120.400 0.045 0.000 2.157 28 D HA -0.232 4.408 4.640 0.000 0.000 0.191 28 D C 1.906 178.213 176.300 0.010 0.000 1.004 28 D CA 1.926 55.937 54.000 0.018 0.000 0.854 28 D CB -0.584 40.213 40.800 -0.005 0.000 0.936 28 D HN 0.430 nan 8.370 nan 0.000 0.446 29 H N 0.719 119.759 119.070 -0.050 0.000 2.321 29 H HA -0.008 4.548 4.556 0.000 0.000 0.300 29 H C 2.323 177.624 175.328 -0.044 0.000 1.087 29 H CA 1.213 57.225 56.048 -0.059 0.000 1.319 29 H CB -0.560 29.164 29.762 -0.064 0.000 1.379 29 H HN 0.056 nan 8.280 nan 0.000 0.501 30 L N -0.013 121.103 121.223 -0.179 0.000 2.012 30 L HA -0.218 4.122 4.340 0.000 0.000 0.210 30 L C 2.736 179.381 176.870 -0.376 0.000 1.073 30 L CA 1.824 56.541 54.840 -0.206 0.000 0.748 30 L CB -0.487 41.717 42.059 0.242 0.000 0.891 30 L HN 0.436 nan 8.230 nan 0.000 0.431 31 Q N -0.697 119.026 119.800 -0.128 0.000 2.167 31 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 31 Q C 2.379 178.238 176.000 -0.233 0.000 0.970 31 Q CA 1.064 56.776 55.803 -0.150 0.000 0.855 31 Q CB 0.133 28.907 28.738 0.061 0.000 0.911 31 Q HN 0.407 nan 8.270 nan 0.000 0.438 32 R N -0.614 119.759 120.500 -0.212 0.000 2.090 32 R HA -0.046 4.294 4.340 0.000 0.000 0.228 32 R C 2.159 178.309 176.300 -0.250 0.000 1.110 32 R CA 1.028 57.017 56.100 -0.185 0.000 0.973 32 R CB -0.025 30.201 30.300 -0.124 0.000 0.869 32 R HN 0.110 nan 8.270 nan 0.000 0.440 33 V N 1.659 121.351 119.914 -0.371 0.000 2.626 33 V HA -0.195 3.925 4.120 0.000 0.000 0.252 33 V C 1.862 177.718 176.094 -0.396 0.000 1.067 33 V CA 1.707 63.789 62.300 -0.363 0.000 1.081 33 V CB -0.653 30.896 31.823 -0.457 0.000 0.686 33 V HN 0.366 nan 8.190 nan 0.000 0.468 34 N N 0.900 119.273 118.700 -0.546 0.000 2.171 34 N HA -0.175 4.566 4.740 0.000 0.000 0.184 34 N C 1.991 177.291 175.510 -0.351 0.000 1.021 34 N CA 1.366 54.028 53.050 -0.646 0.000 0.854 34 N CB -0.254 37.576 38.487 -1.094 0.000 0.994 34 N HN 0.348 nan 8.380 nan 0.000 0.426 35 R N -0.227 120.118 120.500 -0.259 0.000 2.148 35 R HA 0.063 4.403 4.340 0.000 0.000 0.227 35 R C 1.720 177.944 176.300 -0.126 0.000 1.103 35 R CA 0.793 56.805 56.100 -0.147 0.000 0.983 35 R CB -0.054 30.181 30.300 -0.107 0.000 0.874 35 R HN 0.302 nan 8.270 nan 0.000 0.451 36 L N -0.453 120.680 121.223 -0.149 0.000 2.127 36 L HA 0.078 4.418 4.340 0.000 0.000 0.203 36 L C 2.603 179.403 176.870 -0.117 0.000 1.080 36 L CA 0.832 55.603 54.840 -0.116 0.000 0.768 36 L CB -0.473 41.517 42.059 -0.115 0.000 0.924 36 L HN 0.239 nan 8.230 nan 0.000 0.444 37 A N 0.444 123.169 122.820 -0.158 0.000 1.917 37 A HA -0.243 4.077 4.320 0.000 0.000 0.219 37 A C 2.356 179.876 177.584 -0.107 0.000 1.182 37 A CA 1.677 53.628 52.037 -0.144 0.000 0.633 37 A CB -0.482 18.397 19.000 -0.201 0.000 0.819 37 A HN 0.309 nan 8.150 nan 0.000 0.448 38 R N -1.141 119.294 120.500 -0.108 0.000 2.075 38 R HA -0.135 4.205 4.340 0.000 0.000 0.230 38 R C 2.600 178.870 176.300 -0.051 0.000 1.140 38 R CA 1.662 57.721 56.100 -0.069 0.000 0.928 38 R CB -0.433 29.831 30.300 -0.060 0.000 0.834 38 R HN 0.587 nan 8.270 nan 0.000 0.429 39 R N 0.818 121.287 120.500 -0.051 0.000 2.096 39 R HA -0.212 4.128 4.340 0.000 0.000 0.240 39 R C 2.180 178.458 176.300 -0.037 0.000 1.139 39 R CA 1.694 57.771 56.100 -0.038 0.000 0.952 39 R CB -0.394 29.883 30.300 -0.037 0.000 0.854 39 R HN 0.074 nan 8.270 nan 0.000 0.436 40 L N 0.849 122.045 121.223 -0.046 0.000 1.990 40 L HA -0.200 4.140 4.340 0.000 0.000 0.213 40 L C 2.676 179.525 176.870 -0.036 0.000 1.072 40 L CA 2.246 57.061 54.840 -0.042 0.000 0.755 40 L CB -1.011 41.016 42.059 -0.053 0.000 0.889 40 L HN 0.353 nan 8.230 nan 0.000 0.432 41 A N -0.679 122.117 122.820 -0.039 0.000 1.915 41 A HA -0.344 3.976 4.320 0.000 0.000 0.220 41 A C 2.326 179.897 177.584 -0.021 0.000 1.198 41 A CA 2.505 54.525 52.037 -0.029 0.000 0.647 41 A CB -0.601 18.382 19.000 -0.028 0.000 0.825 41 A HN 0.485 nan 8.150 nan 0.000 0.456 42 K N -0.573 119.815 120.400 -0.020 0.000 2.026 42 K HA -0.154 4.166 4.320 0.000 0.000 0.208 42 K C 1.511 178.103 176.600 -0.014 0.000 1.048 42 K CA 1.571 57.849 56.287 -0.014 0.000 0.929 42 K CB -0.439 32.053 32.500 -0.013 0.000 0.713 42 K HN 0.458 nan 8.250 nan 0.000 0.439 43 D N 0.686 121.076 120.400 -0.016 0.000 2.315 43 D HA -0.147 4.493 4.640 0.000 0.000 0.211 43 D C 1.213 177.505 176.300 -0.013 0.000 0.977 43 D CA 1.065 55.057 54.000 -0.014 0.000 0.894 43 D CB 0.101 40.892 40.800 -0.016 0.000 0.910 43 D HN 0.230 nan 8.370 nan 0.000 0.490 44 E N -1.381 118.811 120.200 -0.014 0.000 2.572 44 E HA 0.188 4.538 4.350 0.000 0.000 0.220 44 E C 1.099 177.693 176.600 -0.010 0.000 0.945 44 E CA 0.358 56.751 56.400 -0.012 0.000 1.070 44 E CB 0.746 30.437 29.700 -0.014 0.000 1.090 44 E HN 0.130 nan 8.360 nan 0.000 0.506 45 G N 2.367 111.161 108.800 -0.010 0.000 2.350 45 G HA2 -0.224 3.736 3.960 0.000 0.000 0.298 45 G HA3 -0.224 3.736 3.960 0.000 0.000 0.298 45 G C 0.340 175.236 174.900 -0.006 0.000 1.037 45 G CA 0.489 45.585 45.100 -0.007 0.000 1.074 45 G HN 0.432 nan 8.290 nan 0.000 0.511 46 A N -0.331 122.484 122.820 -0.009 0.000 2.256 46 A HA 0.764 5.084 4.320 0.000 0.000 0.318 46 A C 0.554 178.136 177.584 -0.005 0.000 1.103 46 A CA -0.177 51.856 52.037 -0.007 0.000 0.860 46 A CB 0.601 19.595 19.000 -0.011 0.000 1.182 46 A HN 0.854 nan 8.150 nan 0.000 0.501 47 N N 0.477 119.176 118.700 -0.001 0.000 2.406 47 N HA 0.102 4.842 4.740 0.000 0.000 0.274 47 N C 0.774 176.286 175.510 0.003 0.000 1.249 47 N CA -0.121 52.931 53.050 0.004 0.000 0.951 47 N CB -0.238 38.254 38.487 0.008 0.000 1.241 47 N HN 0.610 nan 8.380 nan 0.000 0.485 48 L N 4.513 125.738 121.223 0.003 0.000 1.929 48 L HA -0.307 4.033 4.340 0.000 0.000 0.229 48 L C 1.530 178.409 176.870 0.015 0.000 1.086 48 L CA 1.857 56.699 54.840 0.004 0.000 0.798 48 L CB -0.856 41.208 42.059 0.008 0.000 0.898 48 L HN 0.632 nan 8.230 nan 0.000 0.436 49 N N -0.802 117.914 118.700 0.027 0.000 2.202 49 N HA -0.271 4.469 4.740 0.000 0.000 0.197 49 N C 1.676 177.213 175.510 0.045 0.000 0.995 49 N CA 1.714 54.789 53.050 0.043 0.000 0.894 49 N CB -0.488 38.022 38.487 0.038 0.000 1.010 49 N HN 0.397 nan 8.380 nan 0.000 0.453 50 L N 0.030 121.271 121.223 0.030 0.000 2.209 50 L HA -0.040 4.300 4.340 0.000 0.000 0.207 50 L C 1.337 178.220 176.870 0.021 0.000 1.094 50 L CA 1.293 56.150 54.840 0.030 0.000 0.790 50 L CB -0.704 41.369 42.059 0.024 0.000 0.932 50 L HN 0.204 nan 8.230 nan 0.000 0.447 51 T N 0.763 115.321 114.554 0.006 0.000 2.701 51 T HA -0.143 4.207 4.350 0.000 0.000 0.263 51 T C 2.007 176.690 174.700 -0.030 0.000 1.040 51 T CA 1.217 63.306 62.100 -0.018 0.000 1.147 51 T CB -0.261 68.589 68.868 -0.030 0.000 0.865 51 T HN 0.255 nan 8.240 nan 0.000 0.426 52 L N 0.858 122.073 121.223 -0.013 0.000 2.191 52 L HA -0.043 4.297 4.340 0.000 0.000 0.212 52 L C 3.018 179.951 176.870 0.105 0.000 1.103 52 L CA 0.910 55.735 54.840 -0.024 0.000 0.769 52 L CB -0.827 41.259 42.059 0.045 0.000 0.908 52 L HN 0.257 nan 8.230 nan 0.000 0.438 53 A N 0.508 123.403 122.820 0.125 0.000 1.855 53 A HA -0.123 4.197 4.320 0.000 0.000 0.215 53 A C 2.568 180.224 177.584 0.120 0.000 1.191 53 A CA 1.699 53.832 52.037 0.161 0.000 0.613 53 A CB -0.634 18.421 19.000 0.092 0.000 0.829 53 A HN 0.368 nan 8.150 nan 0.000 0.442 54 A N -0.299 122.545 122.820 0.041 0.000 1.969 54 A HA 0.232 4.552 4.320 0.000 0.000 0.218 54 A C 2.467 180.058 177.584 0.012 0.000 1.169 54 A CA 1.858 53.896 52.037 0.002 0.000 0.635 54 A CB -0.946 18.036 19.000 -0.031 0.000 0.810 54 A HN 1.027 nan 8.150 nan 0.000 0.445 55 A N -0.941 121.857 122.820 -0.036 0.000 1.883 55 A HA -0.208 4.112 4.320 0.000 0.000 0.217 55 A C 1.975 179.516 177.584 -0.070 0.000 1.186 55 A CA 1.445 53.405 52.037 -0.127 0.000 0.624 55 A CB -1.010 17.817 19.000 -0.287 0.000 0.822 55 A HN 0.766 nan 8.150 nan 0.000 0.444 56 W N -0.462 120.828 121.300 -0.016 0.000 2.465 56 W HA 0.114 4.774 4.660 0.000 0.000 0.268 56 W C 1.451 177.971 176.519 0.002 0.000 1.242 56 W CA 0.524 57.861 57.345 -0.013 0.000 1.248 56 W CB -0.090 29.367 29.460 -0.005 0.000 1.118 56 W HN 0.206 nan 8.180 nan 0.000 0.587 57 L N -0.732 120.625 121.223 0.224 0.000 2.693 57 L HA 0.102 4.442 4.340 0.000 0.000 0.235 57 L C 2.154 179.055 176.870 0.052 0.000 1.127 57 L CA 0.155 55.068 54.840 0.120 0.000 0.914 57 L CB -0.753 41.337 42.059 0.051 0.000 1.193 57 L HN 0.192 nan 8.230 nan 0.000 0.502 58 H N 0.149 119.201 119.070 -0.030 0.000 2.559 58 H HA -0.085 4.472 4.556 0.000 0.000 0.273 58 H C 0.820 176.121 175.328 -0.046 0.000 1.000 58 H CA 0.917 56.925 56.048 -0.068 0.000 1.195 58 H CB 0.586 30.320 29.762 -0.046 0.000 1.368 58 H HN 0.375 nan 8.280 nan 0.000 0.592 59 D N 0.212 120.488 120.400 -0.205 0.000 2.454 59 D HA 0.009 4.649 4.640 0.000 0.000 0.219 59 D C 1.541 177.723 176.300 -0.196 0.000 1.081 59 D CA 0.064 53.867 54.000 -0.328 0.000 0.867 59 D CB 0.809 41.557 40.800 -0.087 0.000 1.054 59 D HN 0.186 nan 8.370 nan 0.000 0.500 60 V N 2.783 122.641 119.914 -0.093 0.000 3.504 60 V HA -0.090 4.030 4.120 0.000 0.000 0.273 60 V C 1.549 177.603 176.094 -0.066 0.000 1.228 60 V CA 0.872 63.138 62.300 -0.057 0.000 1.189 60 V CB -0.917 30.900 31.823 -0.009 0.000 0.881 60 V HN 0.329 nan 8.190 nan 0.000 0.529 61 I N -3.463 117.026 120.570 -0.136 0.000 2.412 61 I HA 0.437 4.607 4.170 0.000 0.000 0.300 61 I C -0.204 175.855 176.117 -0.097 0.000 0.466 61 I CA -0.116 61.135 61.300 -0.083 0.000 3.225 61 I CB 0.627 38.614 38.000 -0.023 0.000 1.540 61 I HN 0.158 nan 8.210 nan 0.000 0.543 68 N N 1.133 119.851 118.700 0.030 0.000 2.707 68 N HA 0.394 5.134 4.740 0.000 0.000 0.235 68 N C -2.308 173.225 175.510 0.039 0.000 1.028 68 N CA -1.557 51.510 53.050 0.029 0.000 0.906 68 N CB 1.439 39.942 38.487 0.027 0.000 1.131 68 N HN -0.012 nan 8.380 nan 0.000 0.509 69 P HA -0.171 nan 4.420 nan 0.000 0.218 69 P C 1.009 178.336 177.300 0.044 0.000 1.152 69 P CA 1.436 64.567 63.100 0.052 0.000 0.857 69 P CB 0.382 32.095 31.700 0.022 0.000 0.787 70 A N -0.110 122.703 122.820 -0.011 0.000 1.845 70 A HA -0.248 4.072 4.320 0.000 0.000 0.215 70 A C 2.282 179.905 177.584 0.065 0.000 1.195 70 A CA 2.370 54.391 52.037 -0.026 0.000 0.616 70 A CB -1.286 17.697 19.000 -0.028 0.000 0.832 70 A HN 0.100 nan 8.150 nan 0.000 0.443 71 K N 0.284 120.721 120.400 0.062 0.000 2.107 71 K HA -0.191 4.129 4.320 0.000 0.000 0.211 71 K C 1.920 178.594 176.600 0.123 0.000 1.049 71 K CA 2.158 58.492 56.287 0.079 0.000 0.927 71 K CB -0.645 31.892 32.500 0.061 0.000 0.714 71 K HN 0.378 nan 8.250 nan 0.000 0.452 72 A N 0.668 123.575 122.820 0.145 0.000 1.849 72 A HA -0.250 4.070 4.320 0.000 0.000 0.217 72 A C 2.109 179.846 177.584 0.256 0.000 1.202 72 A CA 1.993 54.141 52.037 0.185 0.000 0.629 72 A CB -1.264 17.844 19.000 0.180 0.000 0.834 72 A HN 0.611 nan 8.150 nan 0.000 0.447 73 H N -0.896 118.255 119.070 0.135 0.000 2.257 73 H HA -0.264 4.292 4.556 0.000 0.000 0.292 73 H C 2.400 177.828 175.328 0.167 0.000 1.075 73 H CA 2.031 58.206 56.048 0.211 0.000 1.212 73 H CB -0.388 29.498 29.762 0.207 0.000 1.354 73 H HN 0.766 nan 8.280 nan 0.000 0.497 74 Q N 0.886 120.837 119.800 0.252 0.000 1.968 74 Q HA -0.268 4.072 4.340 0.000 0.000 0.216 74 Q C 1.775 177.839 176.000 0.107 0.000 1.037 74 Q CA 2.511 58.394 55.803 0.133 0.000 0.889 74 Q CB -0.276 28.518 28.738 0.093 0.000 0.998 74 Q HN 0.475 nan 8.270 nan 0.000 0.417 75 D N 0.194 120.664 120.400 0.116 0.000 2.191 75 D HA -0.212 4.428 4.640 0.000 0.000 0.195 75 D C 2.028 178.357 176.300 0.047 0.000 1.003 75 D CA 1.522 55.585 54.000 0.106 0.000 0.867 75 D CB -0.250 40.650 40.800 0.167 0.000 0.926 75 D HN 0.315 nan 8.370 nan 0.000 0.450 76 L N 1.026 122.300 121.223 0.086 0.000 2.093 76 L HA -0.088 4.252 4.340 0.000 0.000 0.208 76 L C 2.241 179.094 176.870 -0.027 0.000 1.085 76 L CA 1.170 55.990 54.840 -0.032 0.000 0.755 76 L CB -0.353 41.765 42.059 0.097 0.000 0.904 76 L HN -0.016 nan 8.230 nan 0.000 0.435 77 I N -1.764 118.850 120.570 0.074 0.000 2.226 77 I HA -0.255 3.915 4.170 0.000 0.000 0.245 77 I C 2.305 178.404 176.117 -0.030 0.000 1.100 77 I CA 1.124 62.441 61.300 0.027 0.000 1.374 77 I CB -0.640 37.357 38.000 -0.006 0.000 1.057 77 I HN 0.073 nan 8.210 nan 0.000 0.413 78 V N 0.798 120.693 119.914 -0.032 0.000 2.220 78 V HA -0.338 3.782 4.120 0.000 0.000 0.246 78 V C 2.569 178.609 176.094 -0.092 0.000 1.049 78 V CA 2.370 64.644 62.300 -0.043 0.000 1.003 78 V CB -0.906 30.907 31.823 -0.018 0.000 0.634 78 V HN 0.425 nan 8.190 nan 0.000 0.444 79 Q N 0.218 119.908 119.800 -0.183 0.000 2.077 79 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 79 Q C 2.009 177.877 176.000 -0.220 0.000 0.989 79 Q CA 2.020 57.650 55.803 -0.289 0.000 0.853 79 Q CB -0.733 27.549 28.738 -0.761 0.000 0.907 79 Q HN 0.629 nan 8.270 nan 0.000 0.418 80 L N 0.300 121.408 121.223 -0.192 0.000 2.013 80 L HA -0.284 4.056 4.340 0.000 0.000 0.212 80 L C 2.299 179.133 176.870 -0.060 0.000 1.073 80 L CA 1.556 56.339 54.840 -0.094 0.000 0.753 80 L CB -0.746 41.306 42.059 -0.010 0.000 0.890 80 L HN 0.371 nan 8.230 nan 0.000 0.432 81 N N 0.478 119.145 118.700 -0.054 0.000 2.006 81 N HA -0.176 4.564 4.740 0.000 0.000 0.196 81 N C 1.638 177.126 175.510 -0.037 0.000 1.057 81 N CA 1.702 54.729 53.050 -0.038 0.000 0.853 81 N CB -0.423 38.043 38.487 -0.034 0.000 1.051 81 N HN 0.295 nan 8.380 nan 0.000 0.423 82 A N 0.619 123.413 122.820 -0.042 0.000 2.310 82 A HA -0.112 4.208 4.320 0.000 0.000 0.206 82 A C 0.713 178.278 177.584 -0.032 0.000 1.253 82 A CA 1.015 53.032 52.037 -0.033 0.000 0.768 82 A CB -0.160 18.820 19.000 -0.032 0.000 0.755 82 A HN 0.259 nan 8.150 nan 0.000 0.505 83 Q N 0.058 119.836 119.800 -0.036 0.000 2.217 83 Q HA 0.121 4.461 4.340 0.000 0.000 0.340 83 Q C -0.408 175.581 176.000 -0.019 0.000 0.893 83 Q CA -0.434 55.351 55.803 -0.030 0.000 1.142 83 Q CB -0.033 28.681 28.738 -0.040 0.000 1.288 83 Q HN 0.592 nan 8.270 nan 0.000 0.426 84 N N 0.185 118.875 118.700 -0.016 0.000 2.701 84 N HA -0.178 4.562 4.740 0.000 0.000 0.250 84 N C -0.124 175.381 175.510 -0.007 0.000 1.046 84 N CA 0.521 53.565 53.050 -0.010 0.000 0.733 84 N CB -1.033 37.450 38.487 -0.007 0.000 0.973 84 N HN 0.221 nan 8.380 nan 0.000 0.541 85 V N 0.978 120.886 119.914 -0.010 0.000 2.686 85 V HA 0.250 4.370 4.120 0.000 0.000 0.295 85 V C 1.113 177.208 176.094 0.001 0.000 1.055 85 V CA 0.134 62.432 62.300 -0.002 0.000 1.050 85 V CB 1.363 33.185 31.823 -0.002 0.000 0.984 85 V HN 0.451 nan 8.190 nan 0.000 0.482 86 T N 4.158 118.716 114.554 0.008 0.000 2.882 86 T HA 0.544 4.894 4.350 0.000 0.000 0.287 86 T C 1.066 175.771 174.700 0.008 0.000 0.992 86 T CA -0.060 62.044 62.100 0.006 0.000 1.076 86 T CB 1.607 70.481 68.868 0.009 0.000 0.961 86 T HN 1.074 nan 8.240 nan 0.000 0.490 87 A N 2.071 124.891 122.820 0.000 0.000 2.070 87 A HA -0.014 4.306 4.320 0.000 0.000 0.220 87 A C 1.911 179.499 177.584 0.006 0.000 1.159 87 A CA 1.220 53.254 52.037 -0.006 0.000 0.656 87 A CB -0.577 18.414 19.000 -0.016 0.000 0.800 87 A HN 0.906 nan 8.150 nan 0.000 0.453 88 D N -0.342 120.066 120.400 0.013 0.000 2.271 88 D HA -0.050 4.590 4.640 0.000 0.000 0.206 88 D C 0.891 177.212 176.300 0.035 0.000 0.967 88 D CA 0.635 54.648 54.000 0.021 0.000 0.867 88 D CB -0.158 40.652 40.800 0.017 0.000 0.960 88 D HN 0.372 nan 8.370 nan 0.000 0.509 89 D N 0.517 120.938 120.400 0.035 0.000 2.249 89 D HA -0.035 4.605 4.640 0.000 0.000 0.205 89 D C 1.990 178.334 176.300 0.073 0.000 0.962 89 D CA 0.443 54.470 54.000 0.046 0.000 0.860 89 D CB 0.355 41.176 40.800 0.036 0.000 0.955 89 D HN 0.294 nan 8.370 nan 0.000 0.505 90 Q N 0.240 120.085 119.800 0.075 0.000 1.969 90 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 90 Q C 2.166 178.279 176.000 0.189 0.000 0.978 90 Q CA 1.230 57.112 55.803 0.132 0.000 0.830 90 Q CB -0.241 28.528 28.738 0.053 0.000 0.896 90 Q HN 0.173 nan 8.270 nan 0.000 0.431 91 T N 1.671 116.279 114.554 0.090 0.000 2.653 91 T HA -0.271 4.079 4.350 0.000 0.000 0.268 91 T C 1.928 176.722 174.700 0.156 0.000 1.035 91 T CA 1.623 63.781 62.100 0.096 0.000 1.154 91 T CB -0.514 68.384 68.868 0.049 0.000 0.862 91 T HN 0.435 nan 8.240 nan 0.000 0.441 92 A N 1.093 123.982 122.820 0.116 0.000 1.892 92 A HA -0.122 4.198 4.320 0.000 0.000 0.218 92 A C 2.308 179.957 177.584 0.109 0.000 1.188 92 A CA 1.630 53.727 52.037 0.099 0.000 0.631 92 A CB -0.935 18.105 19.000 0.067 0.000 0.822 92 A HN 0.541 nan 8.150 nan 0.000 0.447 93 I N -1.769 118.878 120.570 0.128 0.000 2.052 93 I HA -0.296 3.874 4.170 0.000 0.000 0.235 93 I C 2.233 178.368 176.117 0.029 0.000 1.046 93 I CA 1.877 63.218 61.300 0.069 0.000 1.308 93 I CB -0.547 37.505 38.000 0.086 0.000 1.031 93 I HN 0.333 nan 8.210 nan 0.000 0.395 94 F N 0.889 120.821 119.950 -0.029 0.000 2.373 94 F HA -0.176 4.351 4.527 0.000 0.000 0.300 94 F C 2.415 178.172 175.800 -0.070 0.000 1.080 94 F CA 1.025 58.987 58.000 -0.062 0.000 1.417 94 F CB -0.944 38.020 39.000 -0.059 0.000 1.070 94 F HN 0.058 nan 8.300 nan 0.000 0.546 95 A N 0.310 123.233 122.820 0.171 0.000 1.873 95 A HA -0.079 4.241 4.320 0.000 0.000 0.215 95 A C 2.258 179.926 177.584 0.139 0.000 1.186 95 A CA 1.328 53.485 52.037 0.200 0.000 0.616 95 A CB -0.765 18.348 19.000 0.188 0.000 0.823 95 A HN 0.314 nan 8.150 nan 0.000 0.442 96 I N -0.238 120.368 120.570 0.061 0.000 2.086 96 I HA -0.197 3.973 4.170 0.000 0.000 0.233 96 I C 2.110 178.205 176.117 -0.037 0.000 1.060 96 I CA 1.328 62.637 61.300 0.016 0.000 1.326 96 I CB -0.503 37.489 38.000 -0.012 0.000 1.067 96 I HN 0.206 nan 8.210 nan 0.000 0.398 97 I N 0.794 121.316 120.570 -0.080 0.000 2.761 97 I HA -0.279 3.891 4.170 0.000 0.000 0.266 97 I C 0.677 176.756 176.117 -0.063 0.000 1.239 97 I CA 1.235 62.488 61.300 -0.079 0.000 1.451 97 I CB -0.480 37.415 38.000 -0.174 0.000 1.096 97 I HN 0.354 nan 8.210 nan 0.000 0.465 98 D N -0.986 119.321 120.400 -0.154 0.000 2.538 98 D HA 0.203 4.843 4.640 0.000 0.000 0.231 98 D C 0.166 176.168 176.300 -0.497 0.000 1.229 98 D CA 0.204 54.053 54.000 -0.252 0.000 0.828 98 D CB 0.494 41.147 40.800 -0.246 0.000 1.035 98 D HN 0.282 nan 8.370 nan 0.000 0.495 102 F N 3.510 123.480 119.950 0.033 0.000 2.043 102 F HA -0.194 4.334 4.527 0.000 0.000 0.297 102 F C 2.868 178.650 175.800 -0.030 0.000 1.118 102 F CA 3.101 61.072 58.000 -0.049 0.000 1.202 102 F CB -1.024 37.930 39.000 -0.075 0.000 0.965 102 F HN 0.941 nan 8.300 nan 0.000 0.482 103 S N -0.068 115.632 115.700 0.001 0.000 2.422 103 S HA -0.357 4.113 4.470 0.000 0.000 0.241 103 S C 2.042 176.712 174.600 0.116 0.000 1.076 103 S CA 1.778 59.979 58.200 0.001 0.000 1.066 103 S CB -0.819 62.544 63.200 0.272 0.000 0.890 103 S HN 0.401 nan 8.310 nan 0.000 0.465 104 K N 1.677 122.104 120.400 0.046 0.000 2.148 104 K HA 0.021 4.341 4.320 0.000 0.000 0.204 104 K C 2.690 179.248 176.600 -0.069 0.000 1.050 104 K CA 1.268 57.579 56.287 0.040 0.000 0.942 104 K CB -0.964 31.582 32.500 0.077 0.000 0.724 104 K HN 0.767 nan 8.250 nan 0.000 0.446 105 S N 0.404 115.936 115.700 -0.281 0.000 2.440 105 S HA -0.138 4.332 4.470 0.000 0.000 0.240 105 S C 1.707 176.019 174.600 -0.480 0.000 1.014 105 S CA 0.919 58.849 58.200 -0.450 0.000 0.980 105 S CB -0.678 62.064 63.200 -0.763 0.000 0.775 105 S HN 0.194 nan 8.310 nan 0.000 0.499 106 F N 1.850 121.608 119.950 -0.319 0.000 2.802 106 F HA 0.282 4.809 4.527 0.000 0.000 0.300 106 F C 1.337 177.075 175.800 -0.104 0.000 1.168 106 F CA 0.061 57.938 58.000 -0.205 0.000 1.433 106 F CB -0.433 38.450 39.000 -0.195 0.000 1.115 106 F HN 0.207 nan 8.300 nan 0.000 0.582 107 N N -0.052 118.670 118.700 0.037 0.000 2.235 107 N HA 0.338 5.078 4.740 0.000 0.000 0.231 107 N C -0.148 175.356 175.510 -0.010 0.000 1.177 107 N CA 0.377 53.445 53.050 0.031 0.000 0.874 107 N CB 0.977 39.493 38.487 0.048 0.000 1.097 107 N HN 0.124 nan 8.380 nan 0.000 0.518 108 G N 1.744 110.514 108.800 -0.050 0.000 3.225 108 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 108 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 108 G C -2.953 171.902 174.900 -0.075 0.000 1.105 108 G CA -1.185 43.879 45.100 -0.059 0.000 0.831 108 G HN -0.037 nan 8.290 nan 0.000 0.578 109 P HA 0.118 nan 4.420 nan 0.000 0.257 109 P C -0.107 177.158 177.300 -0.058 0.000 1.227 109 P CA 0.438 63.492 63.100 -0.078 0.000 0.981 109 P CB 0.253 31.911 31.700 -0.070 0.000 1.044 110 Q N 2.574 122.341 119.800 -0.055 0.000 2.307 110 Q HA 0.191 4.531 4.340 0.000 0.000 0.261 110 Q C 0.524 176.493 176.000 -0.051 0.000 1.051 110 Q CA -0.062 55.700 55.803 -0.068 0.000 0.911 110 Q CB 0.458 29.140 28.738 -0.094 0.000 1.227 110 Q HN 0.314 nan 8.270 nan 0.000 0.418 111 K N 1.697 122.066 120.400 -0.051 0.000 2.455 111 K HA 0.134 4.454 4.320 0.000 0.000 0.269 111 K C -0.622 175.963 176.600 -0.024 0.000 0.972 111 K CA 0.062 56.328 56.287 -0.034 0.000 0.938 111 K CB 0.360 32.841 32.500 -0.032 0.000 0.931 111 K HN 0.488 nan 8.250 nan 0.000 0.507 112 L N 0.412 121.630 121.223 -0.009 0.000 2.322 112 L HA 0.379 4.720 4.340 0.000 0.000 0.252 112 L C -0.875 175.999 176.870 0.007 0.000 1.055 112 L CA -0.308 54.537 54.840 0.009 0.000 0.849 112 L CB 2.150 44.218 42.059 0.015 0.000 1.446 112 L HN 0.702 nan 8.230 nan 0.000 0.416 113 S N 0.841 116.551 115.700 0.017 0.000 2.600 113 S HA 0.219 4.689 4.470 0.000 0.000 0.265 113 S C 0.815 175.417 174.600 0.002 0.000 1.325 113 S CA -0.197 58.010 58.200 0.012 0.000 1.002 113 S CB 0.656 63.869 63.200 0.021 0.000 0.921 113 S HN 0.666 nan 8.310 nan 0.000 0.554 114 L N 1.835 123.058 121.223 -0.000 0.000 1.948 114 L HA -0.133 4.207 4.340 0.000 0.000 0.212 114 L C 2.408 179.271 176.870 -0.011 0.000 1.074 114 L CA 1.868 56.704 54.840 -0.006 0.000 0.753 114 L CB -1.054 41.002 42.059 -0.005 0.000 0.888 114 L HN 0.773 nan 8.230 nan 0.000 0.432 115 E N -0.257 119.938 120.200 -0.009 0.000 2.273 115 E HA -0.174 4.176 4.350 0.000 0.000 0.198 115 E C 2.060 178.647 176.600 -0.022 0.000 1.002 115 E CA 1.183 57.574 56.400 -0.015 0.000 0.828 115 E CB -1.135 28.560 29.700 -0.008 0.000 0.747 115 E HN 0.661 nan 8.360 nan 0.000 0.491 116 G N 1.355 110.147 108.800 -0.013 0.000 2.394 116 G HA2 -0.269 3.691 3.960 0.000 0.000 0.214 116 G HA3 -0.269 3.691 3.960 0.000 0.000 0.214 116 G C 1.610 176.490 174.900 -0.032 0.000 1.176 116 G CA 0.464 45.553 45.100 -0.018 0.000 0.786 116 G HN 0.245 nan 8.290 nan 0.000 0.533 117 Q N -0.126 119.660 119.800 -0.023 0.000 2.181 117 Q HA -0.063 4.277 4.340 0.000 0.000 0.205 117 Q C 2.746 178.723 176.000 -0.038 0.000 0.980 117 Q CA 1.135 56.922 55.803 -0.027 0.000 0.862 117 Q CB -0.158 28.569 28.738 -0.019 0.000 0.905 117 Q HN 0.397 nan 8.270 nan 0.000 0.429 118 V N -0.081 119.810 119.914 -0.039 0.000 2.626 118 V HA -0.175 3.945 4.120 0.000 0.000 0.252 118 V C 2.034 178.087 176.094 -0.068 0.000 1.067 118 V CA 1.062 63.333 62.300 -0.048 0.000 1.081 118 V CB -0.174 31.623 31.823 -0.043 0.000 0.686 118 V HN 0.161 nan 8.190 nan 0.000 0.468 119 V N -0.297 119.570 119.914 -0.077 0.000 2.256 119 V HA -0.267 3.854 4.120 0.000 0.000 0.240 119 V C 2.400 178.423 176.094 -0.119 0.000 1.036 119 V CA 2.099 64.334 62.300 -0.108 0.000 1.008 119 V CB -0.693 31.059 31.823 -0.118 0.000 0.648 119 V HN 0.584 nan 8.190 nan 0.000 0.453 120 Q N 0.046 119.777 119.800 -0.115 0.000 2.182 120 Q HA -0.352 3.988 4.340 0.000 0.000 0.213 120 Q C 1.768 177.723 176.000 -0.075 0.000 1.000 120 Q CA 2.790 58.530 55.803 -0.105 0.000 0.889 120 Q CB -0.252 28.448 28.738 -0.065 0.000 0.932 120 Q HN 0.692 nan 8.270 nan 0.000 0.415 121 D N -0.261 120.101 120.400 -0.064 0.000 2.081 121 D HA -0.110 4.531 4.640 0.000 0.000 0.194 121 D C 1.826 178.089 176.300 -0.062 0.000 0.986 121 D CA 1.878 55.846 54.000 -0.053 0.000 0.837 121 D CB -0.521 40.251 40.800 -0.046 0.000 0.985 121 D HN 0.437 nan 8.370 nan 0.000 0.448 122 A N 0.352 123.126 122.820 -0.077 0.000 1.986 122 A HA -0.259 4.061 4.320 0.000 0.000 0.220 122 A C 1.893 179.426 177.584 -0.086 0.000 1.171 122 A CA 2.362 54.345 52.037 -0.091 0.000 0.640 122 A CB -0.760 18.167 19.000 -0.121 0.000 0.811 122 A HN 0.299 nan 8.150 nan 0.000 0.451 123 D N -1.137 119.217 120.400 -0.077 0.000 2.149 123 D HA -0.073 4.567 4.640 0.000 0.000 0.201 123 D C 2.175 178.487 176.300 0.021 0.000 0.972 123 D CA 1.049 55.037 54.000 -0.019 0.000 0.835 123 D CB -0.077 40.697 40.800 -0.043 0.000 0.966 123 D HN 0.434 nan 8.370 nan 0.000 0.476 124 R N -0.326 120.161 120.500 -0.023 0.000 2.153 124 R HA 0.101 4.441 4.340 0.000 0.000 0.218 124 R C 2.295 178.567 176.300 -0.047 0.000 1.072 124 R CA 0.249 56.327 56.100 -0.036 0.000 0.990 124 R CB -0.104 30.165 30.300 -0.052 0.000 0.889 124 R HN 0.286 nan 8.270 nan 0.000 0.452 125 L N 0.377 121.575 121.223 -0.042 0.000 2.201 125 L HA -0.154 4.186 4.340 0.000 0.000 0.212 125 L C 1.070 177.915 176.870 -0.042 0.000 1.105 125 L CA 1.154 55.967 54.840 -0.045 0.000 0.775 125 L CB -0.079 41.952 42.059 -0.046 0.000 0.913 125 L HN 0.102 nan 8.230 nan 0.000 0.440 126 D N -1.157 119.232 120.400 -0.019 0.000 2.358 126 D HA 0.127 4.767 4.640 0.000 0.000 0.224 126 D C 1.136 177.434 176.300 -0.005 0.000 1.123 126 D CA 0.397 54.400 54.000 0.004 0.000 0.833 126 D CB 0.510 41.344 40.800 0.058 0.000 0.946 126 D HN 0.208 nan 8.370 nan 0.000 0.505 127 A N -0.155 122.634 122.820 -0.052 0.000 2.390 127 A HA 0.293 4.613 4.320 0.000 0.000 0.225 127 A C 0.753 178.238 177.584 -0.165 0.000 1.232 127 A CA -0.244 51.727 52.037 -0.111 0.000 0.964 127 A CB -0.017 18.919 19.000 -0.105 0.000 1.064 127 A HN 0.350 nan 8.150 nan 0.000 0.525 128 I N -4.631 115.861 120.570 -0.130 0.000 3.100 128 I HA 0.875 5.045 4.170 0.000 0.000 0.312 128 I C 0.650 176.710 176.117 -0.094 0.000 1.063 128 I CA -0.441 60.783 61.300 -0.127 0.000 1.031 128 I CB 1.471 39.413 38.000 -0.097 0.000 1.243 128 I HN 0.568 nan 8.210 nan 0.000 0.483 129 G N 1.394 110.149 108.800 -0.074 0.000 2.587 129 G HA2 -0.041 3.919 3.960 0.000 0.000 0.212 129 G HA3 -0.041 3.919 3.960 0.000 0.000 0.212 129 G C 0.380 175.226 174.900 -0.090 0.000 1.327 129 G CA 0.259 45.310 45.100 -0.082 0.000 0.898 129 G HN 1.387 nan 8.290 nan 0.000 0.551 130 A N -0.776 121.983 122.820 -0.100 0.000 1.929 130 A HA 0.303 4.623 4.320 0.000 0.000 0.216 130 A C 2.575 180.095 177.584 -0.105 0.000 1.176 130 A CA 2.141 54.117 52.037 -0.102 0.000 0.628 130 A CB -0.351 18.598 19.000 -0.084 0.000 0.816 130 A HN 0.940 nan 8.150 nan 0.000 0.444 131 I N -0.247 120.268 120.570 -0.093 0.000 2.394 131 I HA -0.170 4.000 4.170 0.000 0.000 0.251 131 I C 2.612 178.663 176.117 -0.110 0.000 1.136 131 I CA 0.950 62.196 61.300 -0.091 0.000 1.425 131 I CB -0.429 37.527 38.000 -0.075 0.000 1.079 131 I HN 0.404 nan 8.210 nan 0.000 0.425 132 G N 1.281 110.011 108.800 -0.116 0.000 2.418 132 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 132 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 132 G C 1.661 176.462 174.900 -0.166 0.000 1.158 132 G CA 0.555 45.566 45.100 -0.149 0.000 0.771 132 G HN 0.302 nan 8.290 nan 0.000 0.545 133 I N 1.457 121.944 120.570 -0.139 0.000 2.142 133 I HA -0.196 3.974 4.170 0.000 0.000 0.240 133 I C 3.341 179.386 176.117 -0.120 0.000 1.078 133 I CA 1.053 62.264 61.300 -0.147 0.000 1.343 133 I CB -0.421 37.349 38.000 -0.383 0.000 1.046 133 I HN 0.241 nan 8.210 nan 0.000 0.405 134 A N 1.167 123.919 122.820 -0.113 0.000 1.859 134 A HA -0.253 4.067 4.320 0.000 0.000 0.217 134 A C 2.432 180.012 177.584 -0.006 0.000 1.198 134 A CA 1.944 53.955 52.037 -0.044 0.000 0.629 134 A CB -0.773 18.193 19.000 -0.056 0.000 0.830 134 A HN 0.332 nan 8.150 nan 0.000 0.446 135 R N -0.659 119.788 120.500 -0.089 0.000 2.091 135 R HA -0.106 4.234 4.340 0.000 0.000 0.238 135 R C 2.525 178.815 176.300 -0.018 0.000 1.136 135 R CA 1.160 57.185 56.100 -0.125 0.000 0.959 135 R CB -0.612 29.543 30.300 -0.241 0.000 0.856 135 R HN 0.548 nan 8.270 nan 0.000 0.437 136 A N 1.399 124.186 122.820 -0.054 0.000 1.859 136 A HA -0.211 4.109 4.320 0.000 0.000 0.218 136 A C 2.162 179.824 177.584 0.130 0.000 1.209 136 A CA 1.615 53.636 52.037 -0.026 0.000 0.639 136 A CB -0.658 18.229 19.000 -0.187 0.000 0.835 136 A HN 0.191 nan 8.150 nan 0.000 0.450 137 L N -2.692 118.629 121.223 0.163 0.000 2.179 137 L HA -0.047 4.293 4.340 0.000 0.000 0.208 137 L C 2.421 179.413 176.870 0.203 0.000 1.096 137 L CA 1.208 56.170 54.840 0.202 0.000 0.779 137 L CB -0.576 41.617 42.059 0.223 0.000 0.922 137 L HN 0.569 nan 8.230 nan 0.000 0.443 138 Y N -0.377 119.965 120.300 0.070 0.000 2.053 138 Y HA -0.428 4.122 4.550 0.000 0.000 0.277 138 Y C 2.677 178.627 175.900 0.085 0.000 1.159 138 Y CA 2.039 60.172 58.100 0.055 0.000 1.125 138 Y CB -0.705 37.764 38.460 0.015 0.000 0.969 138 Y HN 0.196 nan 8.280 nan 0.000 0.492 139 Y N 0.568 121.041 120.300 0.289 0.000 2.102 139 Y HA -0.345 4.205 4.550 0.000 0.000 0.280 139 Y C 2.649 178.627 175.900 0.130 0.000 1.178 139 Y CA 2.281 60.507 58.100 0.210 0.000 1.146 139 Y CB -0.885 37.636 38.460 0.101 0.000 0.968 139 Y HN 0.196 nan 8.280 nan 0.000 0.504 140 S N -0.221 115.536 115.700 0.096 0.000 2.359 140 S HA -0.179 4.291 4.470 0.000 0.000 0.224 140 S C 2.180 176.722 174.600 -0.097 0.000 1.035 140 S CA 1.246 59.433 58.200 -0.022 0.000 1.018 140 S CB -1.138 62.114 63.200 0.086 0.000 0.876 140 S HN 0.732 nan 8.310 nan 0.000 0.448 141 G N 0.250 109.021 108.800 -0.048 0.000 2.471 141 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 141 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 141 G C 1.082 175.906 174.900 -0.127 0.000 1.125 141 G CA 0.954 46.005 45.100 -0.082 0.000 0.775 141 G HN 0.664 nan 8.290 nan 0.000 0.548 142 H N -0.526 118.379 119.070 -0.275 0.000 2.547 142 H HA 0.299 4.855 4.556 0.000 0.000 0.266 142 H C 1.430 176.590 175.328 -0.279 0.000 0.988 142 H CA 0.599 56.487 56.048 -0.268 0.000 1.147 142 H CB 0.365 29.990 29.762 -0.229 0.000 1.365 142 H HN 0.103 nan 8.280 nan 0.000 0.589 143 V N -0.998 118.658 119.914 -0.430 0.000 3.398 143 V HA 0.269 4.389 4.120 0.000 0.000 0.298 143 V C 1.463 177.411 176.094 -0.244 0.000 1.496 143 V CA 0.389 62.426 62.300 -0.438 0.000 1.044 143 V CB 0.479 31.999 31.823 -0.505 0.000 0.880 143 V HN 0.621 nan 8.190 nan 0.000 0.443 144 G N 1.863 110.560 108.800 -0.171 0.000 2.273 144 G HA2 -0.303 3.657 3.960 0.000 0.000 0.280 144 G HA3 -0.303 3.657 3.960 0.000 0.000 0.280 144 G C 0.005 174.862 174.900 -0.072 0.000 1.047 144 G CA 0.760 45.801 45.100 -0.099 0.000 0.869 144 G HN 0.615 nan 8.290 nan 0.000 0.502 145 E N 0.080 120.238 120.200 -0.070 0.000 2.259 145 E HA 0.345 4.695 4.350 0.000 0.000 0.281 145 E C 0.708 177.319 176.600 0.018 0.000 1.027 145 E CA -0.826 55.552 56.400 -0.036 0.000 0.838 145 E CB 0.402 30.076 29.700 -0.045 0.000 1.066 145 E HN 0.266 nan 8.360 nan 0.000 0.401 146 K N 5.155 125.574 120.400 0.031 0.000 2.430 146 K HA -0.032 4.288 4.320 0.000 0.000 0.280 146 K C 1.086 177.754 176.600 0.113 0.000 1.063 146 K CA -0.063 56.268 56.287 0.073 0.000 1.071 146 K CB 0.320 32.857 32.500 0.061 0.000 0.899 146 K HN 0.643 nan 8.250 nan 0.000 0.473 147 I N 3.932 124.603 120.570 0.167 0.000 2.208 147 I HA -0.232 3.938 4.170 0.000 0.000 0.245 147 I C 0.550 176.806 176.117 0.231 0.000 1.097 147 I CA 1.195 62.622 61.300 0.210 0.000 1.363 147 I CB -0.166 38.014 38.000 0.299 0.000 1.051 147 I HN 0.619 nan 8.210 nan 0.000 0.413 148 Y N -0.366 119.972 120.300 0.064 0.000 2.662 148 Y HA 0.395 4.945 4.550 0.000 0.000 0.334 148 Y C -1.965 173.889 175.900 -0.077 0.000 1.185 148 Y CA -1.909 56.136 58.100 -0.091 0.000 1.074 148 Y CB 1.415 39.721 38.460 -0.258 0.000 1.330 148 Y HN -0.096 nan 8.280 nan 0.000 0.458 149 D N 5.297 125.143 120.400 -0.923 0.000 2.419 149 D HA 0.254 4.894 4.640 0.000 0.000 0.219 149 D C -2.507 173.219 176.300 -0.957 0.000 1.349 149 D CA -1.273 52.306 54.000 -0.702 0.000 0.964 149 D CB 2.545 43.195 40.800 -0.251 0.000 1.463 149 D HN 0.382 nan 8.370 nan 0.000 0.573 150 P HA -0.024 nan 4.420 nan 0.000 0.236 150 P C 0.780 177.905 177.300 -0.292 0.000 1.172 150 P CA 0.322 63.036 63.100 -0.642 0.000 0.759 150 P CB 0.283 31.733 31.700 -0.417 0.000 0.843 151 A N -0.534 122.143 122.820 -0.239 0.000 2.267 151 A HA 0.231 4.551 4.320 0.000 0.000 0.213 151 A C 1.139 178.664 177.584 -0.098 0.000 1.192 151 A CA 0.063 52.029 52.037 -0.119 0.000 0.851 151 A CB -0.202 18.755 19.000 -0.072 0.000 0.881 151 A HN 0.161 nan 8.150 nan 0.000 0.494 152 I N 0.888 121.381 120.570 -0.128 0.000 2.420 152 I HA 0.454 4.625 4.170 0.000 0.000 0.282 152 I C 0.410 176.493 176.117 -0.056 0.000 1.019 152 I CA -0.627 60.631 61.300 -0.070 0.000 1.130 152 I CB 1.549 39.519 38.000 -0.050 0.000 1.262 152 I HN 0.149 nan 8.210 nan 0.000 0.454 153 A N 8.705 131.503 122.820 -0.036 0.000 2.366 153 A HA 0.541 4.861 4.320 0.000 0.000 0.249 153 A C -2.276 175.315 177.584 0.010 0.000 1.084 153 A CA -1.074 50.946 52.037 -0.028 0.000 0.794 153 A CB -0.292 18.686 19.000 -0.036 0.000 1.034 153 A HN 0.484 nan 8.150 nan 0.000 0.491 154 P HA 0.209 nan 4.420 nan 0.000 0.276 154 P C -0.906 176.440 177.300 0.076 0.000 1.253 154 P CA -0.182 62.971 63.100 0.088 0.000 0.766 154 P CB 0.399 32.172 31.700 0.122 0.000 0.845 155 R N 2.848 123.409 120.500 0.101 0.000 2.488 155 R HA 0.008 4.348 4.340 0.000 0.000 0.317 155 R C 1.560 177.912 176.300 0.088 0.000 0.941 155 R CA 0.267 56.419 56.100 0.087 0.000 1.076 155 R CB -0.111 30.256 30.300 0.111 0.000 0.917 155 R HN 0.474 nan 8.270 nan 0.000 0.407 156 E N 2.892 123.078 120.200 -0.024 0.000 2.086 156 E HA -0.072 4.278 4.350 0.000 0.000 0.223 156 E C 0.354 176.945 176.600 -0.016 0.000 0.881 156 E CA 0.970 57.304 56.400 -0.109 0.000 1.137 156 E CB -0.468 28.991 29.700 -0.401 0.000 0.985 156 E HN 0.660 nan 8.360 nan 0.000 0.559 160 R N 0.937 121.380 120.500 -0.094 0.000 2.119 160 R HA -0.158 4.182 4.340 0.000 0.000 0.246 160 R C 1.836 178.146 176.300 0.015 0.000 1.146 160 R CA 2.417 58.486 56.100 -0.053 0.000 0.962 160 R CB -0.292 30.051 30.300 0.071 0.000 0.863 160 R HN 0.831 nan 8.270 nan 0.000 0.442 161 E N 0.106 120.313 120.200 0.011 0.000 2.058 161 E HA -0.246 4.104 4.350 0.000 0.000 0.194 161 E C 2.210 178.828 176.600 0.031 0.000 0.997 161 E CA 1.675 58.090 56.400 0.025 0.000 0.801 161 E CB -0.054 29.641 29.700 -0.007 0.000 0.746 161 E HN 0.558 nan 8.360 nan 0.000 0.450 162 Q N -0.106 119.691 119.800 -0.006 0.000 2.002 162 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 162 Q C 2.141 178.156 176.000 0.025 0.000 0.988 162 Q CA 1.808 57.617 55.803 0.011 0.000 0.843 162 Q CB -0.491 28.242 28.738 -0.008 0.000 0.908 162 Q HN 0.356 nan 8.270 nan 0.000 0.420 163 Y N 1.415 121.608 120.300 -0.177 0.000 2.181 163 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 163 Y C 2.379 178.258 175.900 -0.034 0.000 1.179 163 Y CA 2.188 60.191 58.100 -0.163 0.000 1.179 163 Y CB -0.064 38.144 38.460 -0.421 0.000 0.973 163 Y HN -0.051 nan 8.280 nan 0.000 0.519 164 R N -1.725 118.765 120.500 -0.017 0.000 2.173 164 R HA -0.096 4.244 4.340 0.000 0.000 0.208 164 R C 2.344 178.635 176.300 -0.016 0.000 1.035 164 R CA 1.235 57.309 56.100 -0.044 0.000 1.004 164 R CB -0.397 29.965 30.300 0.103 0.000 0.917 164 R HN 0.504 nan 8.270 nan 0.000 0.462 165 H N -0.230 118.803 119.070 -0.062 0.000 2.430 165 H HA 0.136 4.692 4.556 0.000 0.000 0.297 165 H C -0.188 175.109 175.328 -0.052 0.000 1.016 165 H CA 0.165 56.186 56.048 -0.045 0.000 1.294 165 H CB 0.144 29.893 29.762 -0.023 0.000 1.465 165 H HN 0.150 nan 8.280 nan 0.000 0.547 166 Q N 2.637 122.596 119.800 0.265 0.000 2.313 166 Q HA 0.200 4.540 4.340 0.000 0.000 0.266 166 Q C -2.347 173.662 176.000 0.015 0.000 0.989 166 Q CA -1.796 54.112 55.803 0.174 0.000 0.890 166 Q CB 1.082 29.891 28.738 0.118 0.000 1.200 166 Q HN 0.226 nan 8.270 nan 0.000 0.396 167 P HA 0.285 nan 4.420 nan 0.000 0.292 167 P C -0.807 176.488 177.300 -0.007 0.000 1.287 167 P CA -0.306 62.772 63.100 -0.037 0.000 0.800 167 P CB 1.659 33.331 31.700 -0.047 0.000 0.945 168 G N 1.229 110.024 108.800 -0.008 0.000 3.119 168 G HA2 0.656 4.616 3.960 0.000 0.000 0.206 168 G HA3 0.656 4.616 3.960 0.000 0.000 0.206 168 G C -0.837 174.086 174.900 0.039 0.000 1.313 168 G CA -0.521 44.598 45.100 0.031 0.000 1.010 168 G HN 0.516 nan 8.290 nan 0.000 0.578 169 T N -3.059 111.543 114.554 0.080 0.000 2.888 169 T HA 0.572 4.922 4.350 0.000 0.000 0.284 169 T C 1.403 176.185 174.700 0.137 0.000 1.017 169 T CA 0.553 62.714 62.100 0.102 0.000 1.022 169 T CB 1.676 70.620 68.868 0.126 0.000 1.013 169 T HN 0.996 nan 8.240 nan 0.000 0.465 170 A N 3.124 126.025 122.820 0.135 0.000 1.917 170 A HA -0.033 4.287 4.320 0.000 0.000 0.219 170 A C 2.250 180.021 177.584 0.313 0.000 1.182 170 A CA 1.284 53.432 52.037 0.185 0.000 0.633 170 A CB -0.904 18.213 19.000 0.196 0.000 0.819 170 A HN 0.827 nan 8.150 nan 0.000 0.448 171 I N 0.632 121.306 120.570 0.172 0.000 2.127 171 I HA -0.226 3.944 4.170 0.000 0.000 0.241 171 I C 1.748 178.042 176.117 0.294 0.000 1.075 171 I CA 1.618 62.945 61.300 0.046 0.000 1.334 171 I CB -1.745 36.015 38.000 -0.400 0.000 1.040 171 I HN 0.303 nan 8.210 nan 0.000 0.405 172 N N 0.025 118.903 118.700 0.297 0.000 2.513 172 N HA -0.223 4.517 4.740 0.000 0.000 0.187 172 N C 1.758 177.474 175.510 0.344 0.000 1.056 172 N CA 0.793 54.057 53.050 0.357 0.000 0.907 172 N CB -0.643 37.998 38.487 0.257 0.000 0.954 172 N HN 0.444 nan 8.380 nan 0.000 0.445 173 H N -0.293 118.869 119.070 0.154 0.000 2.389 173 H HA 0.012 4.568 4.556 0.000 0.000 0.299 173 H C 1.325 176.540 175.328 -0.188 0.000 1.081 173 H CA 1.236 57.278 56.048 -0.010 0.000 1.345 173 H CB -0.285 29.401 29.762 -0.126 0.000 1.393 173 H HN 0.107 nan 8.280 nan 0.000 0.520 174 F N -0.789 118.951 119.950 -0.350 0.000 2.095 174 F HA -0.213 4.314 4.527 0.000 0.000 0.298 174 F C 1.957 177.249 175.800 -0.846 0.000 1.104 174 F CA 1.217 58.651 58.000 -0.943 0.000 1.232 174 F CB -1.006 37.130 39.000 -1.440 0.000 0.987 174 F HN 0.205 nan 8.300 nan 0.000 0.475 175 Y N -0.227 120.051 120.300 -0.037 0.000 2.509 175 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 175 Y C 2.008 178.003 175.900 0.159 0.000 1.133 175 Y CA 0.864 59.099 58.100 0.226 0.000 1.283 175 Y CB -0.719 37.895 38.460 0.257 0.000 1.001 175 Y HN 0.196 nan 8.280 nan 0.000 0.555 176 E N -0.675 119.664 120.200 0.232 0.000 2.452 176 E HA -0.001 4.349 4.350 0.000 0.000 0.197 176 E C 1.719 178.417 176.600 0.164 0.000 1.022 176 E CA 0.440 57.001 56.400 0.269 0.000 0.890 176 E CB 0.420 30.337 29.700 0.361 0.000 0.918 176 E HN 0.329 nan 8.360 nan 0.000 0.496 177 K N -0.450 119.835 120.400 -0.191 0.000 2.907 177 K HA 0.085 4.405 4.320 0.000 0.000 0.175 177 K C 1.377 177.592 176.600 -0.641 0.000 1.860 177 K CA -0.007 55.896 56.287 -0.640 0.000 1.404 177 K CB -0.223 31.775 32.500 -0.836 0.000 2.100 177 K HN -0.039 nan 8.250 nan 0.000 0.616 178 L N 1.265 122.078 121.223 -0.682 0.000 2.265 178 L HA -0.019 4.321 4.340 0.000 0.000 0.215 178 L C 1.438 178.103 176.870 -0.342 0.000 1.117 178 L CA 1.053 55.520 54.840 -0.623 0.000 0.782 178 L CB -0.230 41.276 42.059 -0.922 0.000 0.914 178 L HN 0.171 nan 8.230 nan 0.000 0.441 179 F N -0.097 119.728 119.950 -0.210 0.000 2.765 179 F HA 0.020 4.547 4.527 0.000 0.000 0.302 179 F C 2.006 177.770 175.800 -0.060 0.000 1.111 179 F CA 0.383 58.316 58.000 -0.112 0.000 1.359 179 F CB -0.228 38.747 39.000 -0.041 0.000 1.097 179 F HN -0.027 nan 8.300 nan 0.000 0.577 180 K N -0.475 119.950 120.400 0.041 0.000 2.348 180 K HA 0.183 4.503 4.320 0.000 0.000 0.194 180 K C 1.761 178.340 176.600 -0.035 0.000 1.052 180 K CA 0.222 56.517 56.287 0.014 0.000 1.004 180 K CB 0.112 32.612 32.500 -0.000 0.000 0.873 180 K HN 0.176 nan 8.250 nan 0.000 0.523 181 L N 0.987 122.139 121.223 -0.118 0.000 2.261 181 L HA -0.145 4.195 4.340 0.000 0.000 0.216 181 L C 2.370 179.216 176.870 -0.040 0.000 1.114 181 L CA 0.958 55.736 54.840 -0.103 0.000 0.777 181 L CB -0.572 41.387 42.059 -0.166 0.000 0.910 181 L HN 0.199 nan 8.230 nan 0.000 0.440 182 A N -0.120 122.694 122.820 -0.009 0.000 2.016 182 A HA 0.161 4.481 4.320 0.000 0.000 0.217 182 A C 2.217 179.810 177.584 0.014 0.000 1.162 182 A CA 1.137 53.180 52.037 0.010 0.000 0.662 182 A CB -0.261 18.761 19.000 0.035 0.000 0.812 182 A HN 0.337 nan 8.150 nan 0.000 0.450 183 A N -1.077 121.755 122.820 0.019 0.000 2.379 183 A HA 0.631 4.951 4.320 0.000 0.000 0.236 183 A C 0.516 178.109 177.584 0.014 0.000 1.272 183 A CA -0.094 51.955 52.037 0.019 0.000 0.886 183 A CB -0.168 18.849 19.000 0.028 0.000 0.962 183 A HN 0.381 nan 8.150 nan 0.000 0.504 187 T N 1.495 116.039 114.554 -0.018 0.000 3.871 187 T HA -0.011 4.339 4.350 0.000 0.000 0.451 187 T C 0.591 175.284 174.700 -0.012 0.000 1.085 187 T CA 1.131 63.221 62.100 -0.017 0.000 1.121 187 T CB 0.183 69.039 68.868 -0.021 0.000 1.364 187 T HN 0.160 nan 8.240 nan 0.000 0.491 188 D N -1.753 118.640 120.400 -0.011 0.000 2.272 188 D HA 0.165 4.805 4.640 0.000 0.000 0.308 188 D C 2.219 178.515 176.300 -0.007 0.000 1.104 188 D CA 0.130 54.126 54.000 -0.008 0.000 0.939 188 D CB -0.175 40.621 40.800 -0.007 0.000 1.733 188 D HN 0.385 nan 8.370 nan 0.000 0.517 189 T N 0.171 114.719 114.554 -0.010 0.000 2.867 189 T HA -0.015 4.335 4.350 0.000 0.000 0.268 189 T C 1.879 176.574 174.700 -0.008 0.000 1.057 189 T CA 1.271 63.365 62.100 -0.009 0.000 1.136 189 T CB -0.138 68.723 68.868 -0.012 0.000 0.874 189 T HN 0.179 nan 8.240 nan 0.000 0.466 190 A N 2.013 124.825 122.820 -0.013 0.000 1.877 190 A HA -0.122 4.198 4.320 0.000 0.000 0.216 190 A C 2.246 179.827 177.584 -0.006 0.000 1.186 190 A CA 1.516 53.544 52.037 -0.015 0.000 0.620 190 A CB -0.433 18.554 19.000 -0.022 0.000 0.822 190 A HN 0.440 nan 8.150 nan 0.000 0.443 191 K N -0.296 120.102 120.400 -0.003 0.000 2.001 191 K HA -0.172 4.148 4.320 0.000 0.000 0.214 191 K C 2.218 178.825 176.600 0.012 0.000 1.050 191 K CA 1.479 57.768 56.287 0.004 0.000 0.934 191 K CB -0.434 32.068 32.500 0.002 0.000 0.718 191 K HN 0.430 nan 8.250 nan 0.000 0.443 192 A N 0.782 123.609 122.820 0.011 0.000 2.131 192 A HA -0.133 4.187 4.320 0.000 0.000 0.220 192 A C 1.946 179.549 177.584 0.032 0.000 1.158 192 A CA 1.133 53.181 52.037 0.018 0.000 0.665 192 A CB -0.268 18.738 19.000 0.010 0.000 0.795 192 A HN 0.208 nan 8.150 nan 0.000 0.460 193 L N -1.573 119.665 121.223 0.025 0.000 2.416 193 L HA 0.290 4.630 4.340 0.000 0.000 0.216 193 L C 2.495 179.384 176.870 0.032 0.000 1.098 193 L CA 1.379 56.238 54.840 0.031 0.000 0.840 193 L CB -0.431 41.633 42.059 0.009 0.000 0.981 193 L HN 0.290 nan 8.230 nan 0.000 0.462 194 A N -0.881 121.953 122.820 0.024 0.000 2.016 194 A HA 0.125 4.445 4.320 0.000 0.000 0.217 194 A C 2.384 179.996 177.584 0.046 0.000 1.162 194 A CA 1.112 53.161 52.037 0.020 0.000 0.662 194 A CB -0.647 18.359 19.000 0.010 0.000 0.812 194 A HN 0.411 nan 8.150 nan 0.000 0.450 195 A N -0.488 122.368 122.820 0.061 0.000 1.845 195 A HA -0.229 4.091 4.320 0.000 0.000 0.215 195 A C 2.084 179.751 177.584 0.137 0.000 1.195 195 A CA 2.039 54.125 52.037 0.081 0.000 0.616 195 A CB -0.995 18.043 19.000 0.062 0.000 0.832 195 A HN 0.634 nan 8.150 nan 0.000 0.443 196 H N 0.025 119.106 119.070 0.019 0.000 2.518 196 H HA 0.066 4.622 4.556 0.000 0.000 0.289 196 H C 1.724 177.069 175.328 0.028 0.000 1.051 196 H CA 1.224 57.286 56.048 0.022 0.000 1.280 196 H CB -0.126 29.644 29.762 0.013 0.000 1.380 196 H HN 0.429 nan 8.280 nan 0.000 0.566 197 R N -1.219 119.292 120.500 0.019 0.000 2.317 197 R HA 0.077 4.417 4.340 0.000 0.000 0.208 197 R C 1.028 177.334 176.300 0.010 0.000 0.914 197 R CA 0.715 56.783 56.100 -0.054 0.000 1.060 197 R CB 0.490 30.761 30.300 -0.048 0.000 1.015 197 R HN 0.190 nan 8.270 nan 0.000 0.498 198 T N 0.045 114.644 114.554 0.074 0.000 3.034 198 T HA 0.125 4.475 4.350 0.000 0.000 0.248 198 T C 1.768 176.582 174.700 0.190 0.000 1.040 198 T CA 0.600 62.777 62.100 0.128 0.000 1.107 198 T CB 0.389 69.346 68.868 0.149 0.000 0.932 198 T HN 0.254 nan 8.240 nan 0.000 0.474 199 A N 1.379 124.304 122.820 0.176 0.000 1.972 199 A HA 0.100 4.420 4.320 0.000 0.000 0.219 199 A C 1.368 179.054 177.584 0.169 0.000 1.169 199 A CA 0.858 53.010 52.037 0.192 0.000 0.635 199 A CB -0.678 18.427 19.000 0.175 0.000 0.810 199 A HN 0.348 nan 8.150 nan 0.000 0.446 203 E N 0.609 120.943 120.200 0.223 0.000 2.265 203 E HA -0.120 4.231 4.350 0.000 0.000 0.196 203 E C 1.153 177.862 176.600 0.181 0.000 0.996 203 E CA 1.437 57.937 56.400 0.166 0.000 0.832 203 E CB 0.163 29.950 29.700 0.144 0.000 0.756 203 E HN 0.385 nan 8.360 nan 0.000 0.491 204 F N -0.781 119.183 119.950 0.023 0.000 2.374 204 F HA -0.006 4.521 4.527 0.000 0.000 0.291 204 F C 1.677 177.450 175.800 -0.045 0.000 1.084 204 F CA 0.467 58.460 58.000 -0.013 0.000 1.413 204 F CB 0.137 39.101 39.000 -0.060 0.000 1.099 204 F HN -0.179 nan 8.300 nan 0.000 0.534 205 V N 0.442 120.301 119.914 -0.093 0.000 2.346 205 V HA -0.195 3.925 4.120 0.000 0.000 0.244 205 V C 1.984 178.021 176.094 -0.095 0.000 1.037 205 V CA 2.035 64.176 62.300 -0.265 0.000 1.029 205 V CB -0.611 31.120 31.823 -0.154 0.000 0.663 205 V HN 0.243 nan 8.190 nan 0.000 0.454 206 D N -0.473 119.945 120.400 0.029 0.000 2.117 206 D HA -0.142 4.498 4.640 0.000 0.000 0.198 206 D C 2.342 178.655 176.300 0.021 0.000 0.982 206 D CA 0.933 54.965 54.000 0.053 0.000 0.828 206 D CB -0.160 40.684 40.800 0.074 0.000 0.967 206 D HN 0.302 nan 8.370 nan 0.000 0.464 207 Q N -0.087 119.714 119.800 0.001 0.000 2.096 207 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 207 Q C 2.147 178.109 176.000 -0.064 0.000 0.982 207 Q CA 0.722 56.512 55.803 -0.020 0.000 0.850 207 Q CB -0.590 28.142 28.738 -0.010 0.000 0.901 207 Q HN 0.315 nan 8.270 nan 0.000 0.422 208 F N 1.971 121.727 119.950 -0.324 0.000 2.069 208 F HA -0.218 4.309 4.527 0.000 0.000 0.298 208 F C 2.026 177.717 175.800 -0.182 0.000 1.113 208 F CA 1.613 59.388 58.000 -0.374 0.000 1.214 208 F CB -0.055 38.511 39.000 -0.722 0.000 0.978 208 F HN -0.009 nan 8.300 nan 0.000 0.474 209 K N 0.191 120.696 120.400 0.175 0.000 2.148 209 K HA -0.036 4.284 4.320 0.000 0.000 0.204 209 K C 2.281 178.973 176.600 0.153 0.000 1.050 209 K CA 1.022 57.400 56.287 0.151 0.000 0.942 209 K CB -0.683 31.843 32.500 0.044 0.000 0.724 209 K HN 0.346 nan 8.250 nan 0.000 0.446 210 A N 2.225 125.095 122.820 0.085 0.000 1.845 210 A HA -0.219 4.101 4.320 0.000 0.000 0.215 210 A C 2.076 179.703 177.584 0.072 0.000 1.195 210 A CA 1.587 53.666 52.037 0.070 0.000 0.616 210 A CB -0.556 18.466 19.000 0.037 0.000 0.832 210 A HN 0.303 nan 8.150 nan 0.000 0.443 211 E N -1.311 118.899 120.200 0.017 0.000 2.070 211 E HA -0.243 4.107 4.350 0.000 0.000 0.197 211 E C 1.868 178.486 176.600 0.030 0.000 1.004 211 E CA 1.428 57.811 56.400 -0.028 0.000 0.805 211 E CB -0.269 29.348 29.700 -0.137 0.000 0.744 211 E HN 0.836 nan 8.360 nan 0.000 0.451 212 W N 1.469 122.689 121.300 -0.133 0.000 2.335 212 W HA -0.176 4.484 4.660 0.000 0.000 0.311 212 W C 1.889 178.425 176.519 0.028 0.000 1.213 212 W CA 1.906 59.228 57.345 -0.039 0.000 1.274 212 W CB -0.698 28.828 29.460 0.112 0.000 1.148 212 W HN 0.030 nan 8.180 nan 0.000 0.498 213 T N 1.339 116.169 114.554 0.460 0.000 2.788 213 T HA -0.118 4.232 4.350 0.000 0.000 0.268 213 T C 2.110 176.901 174.700 0.152 0.000 1.044 213 T CA 2.159 64.451 62.100 0.321 0.000 1.139 213 T CB -0.703 68.296 68.868 0.219 0.000 0.867 213 T HN 0.201 nan 8.240 nan 0.000 0.454 214 A N 2.045 124.921 122.820 0.093 0.000 1.851 214 A HA -0.090 4.230 4.320 0.000 0.000 0.216 214 A C 1.250 178.834 177.584 0.001 0.000 1.195 214 A CA 1.151 53.209 52.037 0.035 0.000 0.622 214 A CB -0.701 18.307 19.000 0.013 0.000 0.831 214 A HN 0.383 nan 8.150 nan 0.000 0.444 215 D N 0.000 120.376 120.400 -0.041 0.000 6.856 215 D HA 0.000 4.640 4.640 0.000 0.000 0.175 215 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 215 D CB 0.000 40.681 40.800 -0.199 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683