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 3pcq_1_F DATA FIRST_RESID 1 DATA SEQUENCE DVAGLVPCKD SPAFQKRAAA AVNTTADPAS GQKRFERYSQ ALCGEDGLPH DATA SEQUENCE LVVDGRLSRA GDFLIPSVLF LYIAGWIGWV GRAYLIAVRN SGEANEKEII DATA SEQUENCE IDVPLAIKCM LTGFAWPLAA LKELASGELT AKDNEITVSP R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 2 V N 1.529 121.436 119.914 -0.012 0.000 2.584 2 V HA 0.332 4.452 4.120 0.000 0.000 0.303 2 V C 1.418 177.510 176.094 -0.003 0.000 1.035 2 V CA 1.158 63.454 62.300 -0.006 0.000 1.172 2 V CB 0.039 31.859 31.823 -0.004 0.000 0.896 2 V HN 1.038 nan 8.190 nan 0.000 0.486 3 A N 3.938 126.758 122.820 -0.000 0.000 2.816 3 A HA -0.057 4.263 4.320 0.000 0.000 0.270 3 A C 1.825 179.411 177.584 0.004 0.000 1.413 3 A CA 1.313 53.353 52.037 0.004 0.000 0.866 3 A CB -1.778 17.229 19.000 0.011 0.000 1.032 3 A HN 2.822 nan 8.150 nan 0.000 0.642 4 G N -2.988 105.811 108.800 -0.003 0.000 2.143 4 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 4 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 4 G C 0.186 175.076 174.900 -0.018 0.000 0.981 4 G CA 0.535 45.631 45.100 -0.007 0.000 0.665 4 G HN 1.382 nan 8.290 nan 0.000 0.528 5 L N -0.280 120.929 121.223 -0.024 0.000 2.479 5 L HA 0.716 5.056 4.340 0.000 0.000 0.248 5 L C 1.037 177.874 176.870 -0.055 0.000 1.205 5 L CA -0.449 54.358 54.840 -0.054 0.000 0.817 5 L CB 1.192 43.218 42.059 -0.054 0.000 1.162 5 L HN 0.474 nan 8.230 nan 0.000 0.486 6 V N -1.935 117.933 119.914 -0.077 0.000 2.971 6 V HA 0.510 4.630 4.120 0.000 0.000 0.309 6 V C -2.758 173.282 176.094 -0.090 0.000 1.130 6 V CA -2.506 59.756 62.300 -0.064 0.000 0.964 6 V CB 1.717 33.513 31.823 -0.046 0.000 1.029 6 V HN 0.457 nan 8.190 nan 0.000 0.427 7 P HA 0.199 nan 4.420 nan 0.000 0.263 7 P C 0.958 178.153 177.300 -0.175 0.000 1.195 7 P CA 0.149 63.180 63.100 -0.116 0.000 0.762 7 P CB 0.527 32.181 31.700 -0.078 0.000 0.799 8 C N 4.010 123.115 119.300 -0.324 0.000 2.385 8 C HA -0.212 4.248 4.460 0.000 0.000 0.275 8 C C 2.529 177.262 174.990 -0.428 0.000 1.207 8 C CA 1.097 59.727 59.018 -0.646 0.000 1.760 8 C CB -1.190 25.725 27.740 -1.376 0.000 2.051 8 C HN 0.696 nan 8.230 nan 0.000 0.467 9 K N 0.501 120.741 120.400 -0.268 0.000 2.160 9 K HA -0.200 4.120 4.320 0.000 0.000 0.206 9 K C 0.738 177.360 176.600 0.038 0.000 1.047 9 K CA 2.019 58.291 56.287 -0.026 0.000 0.930 9 K CB -0.194 32.297 32.500 -0.014 0.000 0.720 9 K HN 0.477 nan 8.250 nan 0.000 0.450 10 D N 0.061 120.458 120.400 -0.005 0.000 2.328 10 D HA -0.010 4.630 4.640 0.000 0.000 0.221 10 D C -0.082 176.240 176.300 0.037 0.000 1.072 10 D CA 0.255 54.265 54.000 0.018 0.000 0.850 10 D CB 0.654 41.451 40.800 -0.004 0.000 0.922 10 D HN 0.007 nan 8.370 nan 0.000 0.516 11 S N 1.005 116.747 115.700 0.069 0.000 2.430 11 S HA 0.253 4.723 4.470 0.000 0.000 0.289 11 S C -1.700 172.991 174.600 0.151 0.000 1.143 11 S CA -1.571 56.691 58.200 0.105 0.000 1.067 11 S CB 1.522 64.797 63.200 0.125 0.000 0.964 11 S HN -0.248 nan 8.310 nan 0.000 0.485 12 P HA -0.097 nan 4.420 nan 0.000 0.214 12 P C 1.462 178.811 177.300 0.082 0.000 1.163 12 P CA 1.725 64.869 63.100 0.074 0.000 0.889 12 P CB 0.029 31.755 31.700 0.044 0.000 0.790 13 A N -1.201 121.673 122.820 0.090 0.000 1.908 13 A HA -0.227 4.093 4.320 0.000 0.000 0.218 13 A C 2.160 179.818 177.584 0.124 0.000 1.181 13 A CA 1.609 53.698 52.037 0.087 0.000 0.627 13 A CB -1.882 17.169 19.000 0.085 0.000 0.818 13 A HN 0.173 nan 8.150 nan 0.000 0.445 14 F N 0.554 120.545 119.950 0.068 0.000 2.102 14 F HA -0.217 4.310 4.527 0.000 0.000 0.298 14 F C 2.504 178.373 175.800 0.115 0.000 1.105 14 F CA 2.188 60.272 58.000 0.139 0.000 1.239 14 F CB -0.198 38.884 39.000 0.136 0.000 0.991 14 F HN 0.190 nan 8.300 nan 0.000 0.474 15 Q N 0.814 120.691 119.800 0.129 0.000 2.061 15 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 15 Q C 2.304 178.205 176.000 -0.164 0.000 0.984 15 Q CA 1.899 57.692 55.803 -0.016 0.000 0.846 15 Q CB -0.762 28.021 28.738 0.075 0.000 0.902 15 Q HN 0.492 nan 8.270 nan 0.000 0.421 16 K N 0.622 120.962 120.400 -0.098 0.000 2.152 16 K HA -0.129 4.191 4.320 0.000 0.000 0.206 16 K C 2.101 178.577 176.600 -0.207 0.000 1.048 16 K CA 1.007 57.223 56.287 -0.119 0.000 0.933 16 K CB 0.101 32.568 32.500 -0.055 0.000 0.721 16 K HN 0.054 nan 8.250 nan 0.000 0.447 17 R N -0.244 120.104 120.500 -0.253 0.000 2.073 17 R HA -0.038 4.302 4.340 0.000 0.000 0.229 17 R C 2.374 178.172 176.300 -0.837 0.000 1.120 17 R CA 1.054 56.956 56.100 -0.329 0.000 0.967 17 R CB -0.320 29.926 30.300 -0.090 0.000 0.862 17 R HN 0.195 nan 8.270 nan 0.000 0.436 18 A N 1.509 123.627 122.820 -1.171 0.000 1.948 18 A HA -0.228 4.092 4.320 0.000 0.000 0.220 18 A C 2.381 179.490 177.584 -0.792 0.000 1.177 18 A CA 1.925 53.065 52.037 -1.495 0.000 0.636 18 A CB -0.753 17.769 19.000 -0.796 0.000 0.815 18 A HN 0.425 nan 8.150 nan 0.000 0.449 19 A N -0.613 121.924 122.820 -0.472 0.000 1.940 19 A HA 0.173 4.493 4.320 0.000 0.000 0.219 19 A C 2.142 179.570 177.584 -0.259 0.000 1.176 19 A CA 2.011 53.878 52.037 -0.283 0.000 0.631 19 A CB -0.673 18.214 19.000 -0.188 0.000 0.814 19 A HN 1.264 nan 8.150 nan 0.000 0.446 20 A N -1.011 121.635 122.820 -0.289 0.000 2.460 20 A HA 0.653 4.973 4.320 0.000 0.000 0.258 20 A C 1.020 178.494 177.584 -0.183 0.000 1.300 20 A CA 0.497 52.420 52.037 -0.190 0.000 0.913 20 A CB -1.033 17.891 19.000 -0.127 0.000 1.031 20 A HN 1.201 nan 8.150 nan 0.000 0.512 21 A N -0.125 122.501 122.820 -0.323 0.000 2.616 21 A HA 0.329 4.649 4.320 0.000 0.000 0.234 21 A C 0.316 177.913 177.584 0.022 0.000 1.024 21 A CA 0.568 52.533 52.037 -0.120 0.000 0.758 21 A CB -0.124 18.813 19.000 -0.105 0.000 0.939 21 A HN 0.575 nan 8.150 nan 0.000 0.510 22 V N 4.000 123.980 119.914 0.110 0.000 2.532 22 V HA 0.172 4.292 4.120 0.000 0.000 0.295 22 V C 0.238 176.368 176.094 0.059 0.000 1.041 22 V CA -0.926 61.412 62.300 0.063 0.000 0.926 22 V CB 1.549 33.410 31.823 0.063 0.000 0.992 22 V HN 0.887 nan 8.190 nan 0.000 0.457 23 N N 2.860 121.580 118.700 0.032 0.000 2.420 23 N HA 0.154 4.894 4.740 0.000 0.000 0.262 23 N C 1.071 176.594 175.510 0.021 0.000 1.144 23 N CA 0.050 53.115 53.050 0.024 0.000 0.952 23 N CB 1.655 40.150 38.487 0.013 0.000 1.081 23 N HN 0.705 nan 8.380 nan 0.000 0.480 24 T N -0.234 114.331 114.554 0.018 0.000 2.812 24 T HA -0.055 4.295 4.350 0.000 0.000 0.264 24 T C 1.228 175.935 174.700 0.012 0.000 1.042 24 T CA 1.193 63.303 62.100 0.016 0.000 1.140 24 T CB 0.063 68.937 68.868 0.010 0.000 0.870 24 T HN 0.680 nan 8.240 nan 0.000 0.445 25 T N -1.427 113.132 114.554 0.009 0.000 2.762 25 T HA 0.770 5.120 4.350 0.000 0.000 0.272 25 T C 1.619 176.323 174.700 0.006 0.000 0.982 25 T CA -0.234 61.870 62.100 0.007 0.000 1.013 25 T CB 1.216 70.088 68.868 0.006 0.000 1.309 25 T HN -0.065 nan 8.240 nan 0.000 0.572 26 A N 0.182 123.005 122.820 0.005 0.000 1.978 26 A HA 0.053 4.373 4.320 0.000 0.000 0.220 26 A C 1.095 178.680 177.584 0.003 0.000 1.170 26 A CA 1.506 53.546 52.037 0.004 0.000 0.636 26 A CB -1.332 17.670 19.000 0.003 0.000 0.810 26 A HN 0.915 nan 8.150 nan 0.000 0.448 27 D N -0.331 120.071 120.400 0.003 0.000 2.487 27 D HA 0.149 4.789 4.640 0.000 0.000 0.243 27 D C -2.011 174.291 176.300 0.002 0.000 1.154 27 D CA -1.645 52.357 54.000 0.002 0.000 0.876 27 D CB 0.813 41.614 40.800 0.002 0.000 1.161 27 D HN 0.049 nan 8.370 nan 0.000 0.478 28 P HA 0.104 nan 4.420 nan 0.000 0.242 28 P C -0.073 177.227 177.300 0.000 0.000 1.197 28 P CA 0.472 63.572 63.100 0.000 0.000 0.765 28 P CB 0.420 32.119 31.700 -0.002 0.000 0.936 29 A N -1.527 121.294 122.820 0.002 0.000 2.508 29 A HA 0.204 4.524 4.320 0.000 0.000 0.257 29 A C 1.886 179.474 177.584 0.007 0.000 1.226 29 A CA 0.093 52.132 52.037 0.003 0.000 0.947 29 A CB -0.490 18.511 19.000 0.003 0.000 1.079 29 A HN -0.025 nan 8.150 nan 0.000 0.531 30 S N 0.585 116.289 115.700 0.006 0.000 2.365 30 S HA -0.169 4.301 4.470 0.000 0.000 0.225 30 S C 2.114 176.722 174.600 0.012 0.000 1.039 30 S CA 1.756 59.957 58.200 0.002 0.000 1.033 30 S CB -0.644 62.558 63.200 0.003 0.000 0.887 30 S HN 0.770 nan 8.310 nan 0.000 0.447 31 G N 1.979 110.802 108.800 0.038 0.000 2.545 31 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 31 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 31 G C 1.376 176.368 174.900 0.152 0.000 1.218 31 G CA 1.011 46.172 45.100 0.102 0.000 0.787 31 G HN 0.367 nan 8.290 nan 0.000 0.571 32 Q N 0.529 120.372 119.800 0.071 0.000 2.061 32 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 32 Q C 2.604 178.651 176.000 0.078 0.000 0.984 32 Q CA 1.423 57.267 55.803 0.068 0.000 0.846 32 Q CB -0.421 28.328 28.738 0.018 0.000 0.902 32 Q HN 0.539 nan 8.270 nan 0.000 0.421 33 K N 0.423 120.841 120.400 0.031 0.000 2.032 33 K HA -0.172 4.148 4.320 0.000 0.000 0.209 33 K C 2.239 178.805 176.600 -0.057 0.000 1.048 33 K CA 1.333 57.620 56.287 -0.000 0.000 0.927 33 K CB -0.228 32.264 32.500 -0.013 0.000 0.712 33 K HN 0.091 nan 8.250 nan 0.000 0.441 34 R N 0.532 120.958 120.500 -0.123 0.000 2.080 34 R HA -0.169 4.171 4.340 0.000 0.000 0.236 34 R C 2.136 178.127 176.300 -0.516 0.000 1.137 34 R CA 1.776 57.629 56.100 -0.412 0.000 0.943 34 R CB -0.389 29.643 30.300 -0.446 0.000 0.846 34 R HN 0.091 nan 8.270 nan 0.000 0.431 35 F N 1.234 121.051 119.950 -0.221 0.000 2.216 35 F HA -0.130 4.397 4.527 0.000 0.000 0.300 35 F C 2.352 178.243 175.800 0.152 0.000 1.085 35 F CA 1.666 59.660 58.000 -0.010 0.000 1.326 35 F CB -0.104 38.837 39.000 -0.097 0.000 1.027 35 F HN 0.220 nan 8.300 nan 0.000 0.497 36 E N -0.253 120.066 120.200 0.199 0.000 2.051 36 E HA -0.258 4.092 4.350 0.000 0.000 0.192 36 E C 2.293 178.968 176.600 0.124 0.000 0.991 36 E CA 1.233 57.728 56.400 0.158 0.000 0.799 36 E CB -0.149 29.603 29.700 0.086 0.000 0.748 36 E HN 0.268 nan 8.360 nan 0.000 0.449 37 R N -0.211 120.316 120.500 0.044 0.000 2.075 37 R HA -0.148 4.192 4.340 0.000 0.000 0.232 37 R C 1.828 178.242 176.300 0.191 0.000 1.126 37 R CA 1.248 57.388 56.100 0.067 0.000 0.963 37 R CB -0.155 30.154 30.300 0.015 0.000 0.858 37 R HN 0.193 nan 8.270 nan 0.000 0.435 38 Y N 1.029 121.362 120.300 0.056 0.000 2.574 38 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 38 Y C 2.302 178.117 175.900 -0.141 0.000 1.142 38 Y CA 0.524 58.623 58.100 -0.001 0.000 1.314 38 Y CB -0.469 38.020 38.460 0.050 0.000 0.991 38 Y HN 0.119 nan 8.280 nan 0.000 0.555 39 S N 0.110 115.866 115.700 0.093 0.000 2.419 39 S HA -0.239 4.231 4.470 0.000 0.000 0.233 39 S C 1.841 176.362 174.600 -0.133 0.000 1.016 39 S CA 1.405 59.534 58.200 -0.118 0.000 0.974 39 S CB -0.346 62.908 63.200 0.089 0.000 0.786 39 S HN 0.745 nan 8.310 nan 0.000 0.492 40 Q N 0.949 120.725 119.800 -0.040 0.000 2.472 40 Q HA 0.389 4.729 4.340 0.000 0.000 0.208 40 Q C 0.765 176.726 176.000 -0.066 0.000 0.958 40 Q CA 0.511 56.291 55.803 -0.038 0.000 0.932 40 Q CB -0.176 28.564 28.738 0.004 0.000 1.007 40 Q HN 0.427 nan 8.270 nan 0.000 0.508 41 A N 1.076 123.834 122.820 -0.104 0.000 2.246 41 A HA 0.548 4.868 4.320 0.000 0.000 0.291 41 A C -0.350 177.140 177.584 -0.157 0.000 1.103 41 A CA -0.724 51.242 52.037 -0.119 0.000 0.844 41 A CB 0.481 19.396 19.000 -0.142 0.000 1.136 41 A HN 0.352 nan 8.150 nan 0.000 0.500 42 L N -0.419 120.732 121.223 -0.120 0.000 2.357 42 L HA 0.419 4.759 4.340 0.000 0.000 0.273 42 L C -0.455 176.318 176.870 -0.160 0.000 1.080 42 L CA -0.479 54.289 54.840 -0.121 0.000 0.803 42 L CB 1.262 43.279 42.059 -0.071 0.000 1.174 42 L HN 0.654 nan 8.230 nan 0.000 0.443 43 C N 1.047 120.229 119.300 -0.196 0.000 2.779 43 C HA 0.803 5.263 4.460 0.000 0.000 0.314 43 C C 0.686 175.451 174.990 -0.374 0.000 1.231 43 C CA -0.515 58.343 59.018 -0.267 0.000 1.652 43 C CB 1.681 29.329 27.740 -0.153 0.000 2.198 43 C HN 0.935 nan 8.230 nan 0.000 0.483 44 G N 0.473 108.889 108.800 -0.640 0.000 2.552 44 G HA2 0.399 4.359 3.960 0.000 0.000 0.318 44 G HA3 0.399 4.359 3.960 0.000 0.000 0.318 44 G C 0.516 175.312 174.900 -0.173 0.000 1.240 44 G CA -0.080 44.718 45.100 -0.504 0.000 1.002 44 G HN 0.750 nan 8.290 nan 0.000 0.493 45 E N 0.225 120.388 120.200 -0.061 0.000 2.273 45 E HA -0.170 4.180 4.350 0.000 0.000 0.198 45 E C 1.890 178.504 176.600 0.023 0.000 1.002 45 E CA 1.561 57.959 56.400 -0.004 0.000 0.828 45 E CB -0.065 29.645 29.700 0.016 0.000 0.747 45 E HN 0.678 nan 8.360 nan 0.000 0.491 46 D N -0.532 119.889 120.400 0.035 0.000 2.348 46 D HA -0.007 4.633 4.640 0.000 0.000 0.216 46 D C 1.308 177.666 176.300 0.096 0.000 0.970 46 D CA 0.886 54.932 54.000 0.077 0.000 0.889 46 D CB -0.348 40.529 40.800 0.128 0.000 0.912 46 D HN 0.160 nan 8.370 nan 0.000 0.524 47 G N -0.187 108.666 108.800 0.088 0.000 2.176 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 47 G C -0.196 174.883 174.900 0.298 0.000 1.024 47 G CA 0.325 45.544 45.100 0.199 0.000 0.755 47 G HN 0.407 nan 8.290 nan 0.000 0.507 48 L N -0.322 121.007 121.223 0.177 0.000 2.354 48 L HA 0.523 4.863 4.340 0.000 0.000 0.269 48 L C -2.223 174.719 176.870 0.120 0.000 1.005 48 L CA -2.701 52.265 54.840 0.210 0.000 0.819 48 L CB 2.289 44.471 42.059 0.205 0.000 1.311 48 L HN -0.183 nan 8.230 nan 0.000 0.423 49 P HA 0.065 nan 4.420 nan 0.000 0.267 49 P C -1.241 176.157 177.300 0.163 0.000 1.205 49 P CA 0.273 63.362 63.100 -0.018 0.000 0.765 49 P CB 0.181 31.753 31.700 -0.213 0.000 0.828 50 H N 2.422 121.441 119.070 -0.085 0.000 2.646 50 H HA 0.290 4.846 4.556 0.000 0.000 0.328 50 H C 0.035 175.316 175.328 -0.079 0.000 0.998 50 H CA -1.055 54.950 56.048 -0.072 0.000 1.225 50 H CB 0.944 30.676 29.762 -0.050 0.000 1.457 50 H HN 0.230 nan 8.280 nan 0.000 0.505 51 L N 3.422 124.655 121.223 0.016 0.000 2.461 51 L HA 0.119 4.459 4.340 0.000 0.000 0.272 51 L C -0.001 176.857 176.870 -0.019 0.000 1.197 51 L CA -0.374 54.456 54.840 -0.017 0.000 0.836 51 L CB 0.566 42.602 42.059 -0.039 0.000 1.105 51 L HN 0.318 nan 8.230 nan 0.000 0.477 52 V N 3.418 123.327 119.914 -0.008 0.000 2.350 52 V HA 0.125 4.245 4.120 0.000 0.000 0.285 52 V C 0.505 176.600 176.094 0.002 0.000 1.014 52 V CA -0.474 61.820 62.300 -0.010 0.000 0.831 52 V CB 1.608 33.432 31.823 0.003 0.000 1.000 52 V HN 0.632 nan 8.190 nan 0.000 0.433 53 V N -0.201 119.687 119.914 -0.044 0.000 3.177 53 V HA 0.269 4.389 4.120 0.000 0.000 0.342 53 V C 1.248 177.352 176.094 0.017 0.000 1.379 53 V CA 0.224 62.507 62.300 -0.028 0.000 1.191 53 V CB 0.211 31.821 31.823 -0.355 0.000 1.167 53 V HN 0.721 nan 8.190 nan 0.000 0.471 54 D N 2.510 122.919 120.400 0.016 0.000 2.190 54 D HA -0.012 4.628 4.640 0.000 0.000 0.200 54 D C 1.946 178.272 176.300 0.042 0.000 0.992 54 D CA 2.523 56.535 54.000 0.019 0.000 0.854 54 D CB 0.075 40.884 40.800 0.014 0.000 0.936 54 D HN 0.814 nan 8.370 nan 0.000 0.462 55 G N -0.464 108.375 108.800 0.066 0.000 2.284 55 G HA2 -0.265 3.695 3.960 0.000 0.000 0.201 55 G HA3 -0.265 3.695 3.960 0.000 0.000 0.201 55 G C 0.478 175.407 174.900 0.048 0.000 0.998 55 G CA 0.047 45.187 45.100 0.067 0.000 0.651 55 G HN 0.377 nan 8.290 nan 0.000 0.489 56 R N 0.932 121.454 120.500 0.038 0.000 2.526 56 R HA 0.194 4.534 4.340 0.000 0.000 0.319 56 R C 1.856 178.173 176.300 0.029 0.000 0.888 56 R CA 0.151 56.267 56.100 0.027 0.000 1.127 56 R CB 0.001 30.313 30.300 0.021 0.000 0.888 56 R HN 0.394 nan 8.270 nan 0.000 0.410 57 L N 2.427 123.663 121.223 0.021 0.000 2.201 57 L HA -0.185 4.155 4.340 0.000 0.000 0.212 57 L C 2.245 179.125 176.870 0.016 0.000 1.105 57 L CA 1.415 56.266 54.840 0.019 0.000 0.775 57 L CB -0.324 41.743 42.059 0.012 0.000 0.913 57 L HN 0.747 nan 8.230 nan 0.000 0.440 58 S N -0.509 115.199 115.700 0.013 0.000 2.442 58 S HA -0.093 4.377 4.470 0.000 0.000 0.236 58 S C 1.779 176.386 174.600 0.011 0.000 1.007 58 S CA 0.561 58.767 58.200 0.009 0.000 0.965 58 S CB -0.127 63.076 63.200 0.005 0.000 0.773 58 S HN 0.377 nan 8.310 nan 0.000 0.504 59 R N 0.599 121.110 120.500 0.019 0.000 2.437 59 R HA 0.491 4.831 4.340 0.000 0.000 0.257 59 R C 2.057 178.381 176.300 0.039 0.000 0.927 59 R CA 0.579 56.694 56.100 0.024 0.000 1.078 59 R CB -1.193 29.122 30.300 0.025 0.000 1.161 59 R HN 0.461 nan 8.270 nan 0.000 0.529 60 A N 1.059 123.901 122.820 0.037 0.000 2.067 60 A HA -0.198 4.122 4.320 0.000 0.000 0.224 60 A C 2.055 179.663 177.584 0.038 0.000 1.172 60 A CA 2.098 54.159 52.037 0.040 0.000 0.662 60 A CB -0.875 18.139 19.000 0.024 0.000 0.814 60 A HN 0.392 nan 8.150 nan 0.000 0.468 61 G N -1.660 107.161 108.800 0.034 0.000 2.813 61 G HA2 0.064 4.024 3.960 0.000 0.000 0.209 61 G HA3 0.064 4.024 3.960 0.000 0.000 0.209 61 G C 0.873 175.801 174.900 0.048 0.000 1.150 61 G CA 0.891 46.011 45.100 0.033 0.000 0.785 61 G HN 0.465 nan 8.290 nan 0.000 0.535 62 D N -0.424 120.016 120.400 0.066 0.000 2.103 62 D HA 0.023 4.663 4.640 0.000 0.000 0.199 62 D C 1.423 177.837 176.300 0.191 0.000 0.978 62 D CA 0.720 54.774 54.000 0.091 0.000 0.829 62 D CB 0.040 40.887 40.800 0.078 0.000 0.981 62 D HN 0.320 nan 8.370 nan 0.000 0.464 63 F N -0.796 119.154 119.950 -0.000 0.000 2.411 63 F HA 0.257 4.784 4.527 0.000 0.000 0.286 63 F C 1.610 177.424 175.800 0.025 0.000 0.858 63 F CA -0.251 57.752 58.000 0.006 0.000 1.080 63 F CB -0.541 38.458 39.000 -0.002 0.000 0.961 63 F HN -0.194 nan 8.300 nan 0.000 0.742 64 L N 0.830 122.040 121.223 -0.021 0.000 1.997 64 L HA -0.277 4.063 4.340 0.000 0.000 0.216 64 L C 2.188 178.989 176.870 -0.116 0.000 1.074 64 L CA 1.757 56.539 54.840 -0.098 0.000 0.763 64 L CB -0.491 41.576 42.059 0.013 0.000 0.890 64 L HN 0.173 nan 8.230 nan 0.000 0.434 65 I N -0.218 120.320 120.570 -0.054 0.000 2.142 65 I HA -0.180 3.990 4.170 0.000 0.000 0.240 65 I C -0.025 176.067 176.117 -0.042 0.000 1.078 65 I CA 1.593 62.873 61.300 -0.033 0.000 1.343 65 I CB -2.808 35.190 38.000 -0.004 0.000 1.046 65 I HN 0.240 nan 8.210 nan 0.000 0.405 66 P HA -0.084 nan 4.420 nan 0.000 0.216 66 P C 2.063 179.328 177.300 -0.059 0.000 1.150 66 P CA 1.473 64.553 63.100 -0.034 0.000 0.837 66 P CB 0.055 31.741 31.700 -0.024 0.000 0.786 67 S N -0.641 114.906 115.700 -0.254 0.000 2.351 67 S HA -0.131 4.339 4.470 0.000 0.000 0.220 67 S C 2.011 176.612 174.600 0.003 0.000 1.035 67 S CA 1.453 59.505 58.200 -0.247 0.000 1.031 67 S CB -1.322 61.547 63.200 -0.552 0.000 0.928 67 S HN -0.057 nan 8.310 nan 0.000 0.433 68 V N 1.801 121.705 119.914 -0.016 0.000 2.332 68 V HA -0.153 3.967 4.120 0.000 0.000 0.248 68 V C 2.249 178.419 176.094 0.127 0.000 1.055 68 V CA 1.541 63.874 62.300 0.056 0.000 1.038 68 V CB -0.637 31.193 31.823 0.012 0.000 0.651 68 V HN 0.340 nan 8.190 nan 0.000 0.450 69 L N -0.675 120.614 121.223 0.110 0.000 2.141 69 L HA -0.104 4.236 4.340 0.000 0.000 0.209 69 L C 2.065 179.056 176.870 0.200 0.000 1.094 69 L CA 1.839 56.773 54.840 0.157 0.000 0.763 69 L CB -0.776 41.349 42.059 0.110 0.000 0.908 69 L HN 0.367 nan 8.230 nan 0.000 0.437 70 F N -0.470 119.527 119.950 0.078 0.000 2.084 70 F HA -0.161 4.366 4.527 0.000 0.000 0.296 70 F C 2.089 177.958 175.800 0.115 0.000 1.111 70 F CA 1.652 59.693 58.000 0.068 0.000 1.224 70 F CB -0.425 38.587 39.000 0.019 0.000 0.991 70 F HN -0.005 nan 8.300 nan 0.000 0.471 71 L N -0.743 120.501 121.223 0.033 0.000 2.043 71 L HA -0.291 4.049 4.340 0.000 0.000 0.212 71 L C 2.468 179.435 176.870 0.161 0.000 1.075 71 L CA 1.961 56.821 54.840 0.033 0.000 0.752 71 L CB -1.193 41.006 42.059 0.232 0.000 0.891 71 L HN 0.282 nan 8.230 nan 0.000 0.432 72 Y N 0.784 121.207 120.300 0.205 0.000 2.145 72 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 72 Y C 2.402 178.566 175.900 0.439 0.000 1.145 72 Y CA 1.530 59.894 58.100 0.440 0.000 1.148 72 Y CB -0.171 38.449 38.460 0.265 0.000 0.981 72 Y HN 0.017 nan 8.280 nan 0.000 0.507 73 I N -0.359 120.224 120.570 0.021 0.000 2.286 73 I HA -0.246 3.924 4.170 0.000 0.000 0.245 73 I C 2.647 178.587 176.117 -0.294 0.000 1.104 73 I CA 1.012 62.211 61.300 -0.168 0.000 1.397 73 I CB -0.873 37.024 38.000 -0.171 0.000 1.072 73 I HN 0.279 nan 8.210 nan 0.000 0.417 74 A N 1.323 123.824 122.820 -0.532 0.000 1.858 74 A HA -0.140 4.180 4.320 0.000 0.000 0.216 74 A C 2.460 179.749 177.584 -0.492 0.000 1.190 74 A CA 2.004 53.686 52.037 -0.592 0.000 0.617 74 A CB -1.528 16.853 19.000 -1.032 0.000 0.827 74 A HN 0.444 nan 8.150 nan 0.000 0.443 75 G N -1.506 106.886 108.800 -0.681 0.000 2.450 75 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 75 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 75 G C 1.417 175.468 174.900 -1.416 0.000 1.130 75 G CA 1.061 45.332 45.100 -1.381 0.000 0.760 75 G HN 0.633 nan 8.290 nan 0.000 0.557 76 W N 1.552 122.163 121.300 -1.148 0.000 2.353 76 W HA -0.041 4.620 4.660 0.000 0.000 0.319 76 W C 2.336 178.678 176.519 -0.295 0.000 1.207 76 W CA 1.230 58.251 57.345 -0.540 0.000 1.291 76 W CB -0.820 28.485 29.460 -0.259 0.000 1.159 76 W HN 0.256 nan 8.180 nan 0.000 0.478 77 I N 1.009 121.642 120.570 0.105 0.000 2.208 77 I HA -0.259 3.911 4.170 0.000 0.000 0.245 77 I C 2.638 178.745 176.117 -0.016 0.000 1.097 77 I CA 1.709 63.032 61.300 0.038 0.000 1.363 77 I CB -1.415 36.534 38.000 -0.085 0.000 1.051 77 I HN 0.040 nan 8.210 nan 0.000 0.413 78 G N 0.459 109.189 108.800 -0.117 0.000 2.484 78 G HA2 -0.283 3.677 3.960 0.000 0.000 0.215 78 G HA3 -0.283 3.677 3.960 0.000 0.000 0.215 78 G C 1.515 176.387 174.900 -0.047 0.000 1.219 78 G CA 0.441 45.478 45.100 -0.106 0.000 0.791 78 G HN 0.518 nan 8.290 nan 0.000 0.550 79 W N 0.779 121.918 121.300 -0.270 0.000 2.325 79 W HA -0.141 4.519 4.660 0.000 0.000 0.299 79 W C 2.274 178.738 176.519 -0.092 0.000 1.215 79 W CA 1.593 58.832 57.345 -0.177 0.000 1.244 79 W CB -0.241 29.103 29.460 -0.193 0.000 1.140 79 W HN 0.113 nan 8.180 nan 0.000 0.523 80 V N 0.667 120.616 119.914 0.059 0.000 2.548 80 V HA -0.175 3.945 4.120 0.000 0.000 0.249 80 V C 2.567 178.657 176.094 -0.007 0.000 1.055 80 V CA 2.038 64.359 62.300 0.034 0.000 1.065 80 V CB -1.099 30.824 31.823 0.168 0.000 0.681 80 V HN 0.301 nan 8.190 nan 0.000 0.462 81 G N -0.456 108.333 108.800 -0.019 0.000 2.403 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 81 G C 1.680 176.560 174.900 -0.034 0.000 1.154 81 G CA 0.782 45.873 45.100 -0.017 0.000 0.784 81 G HN 0.445 nan 8.290 nan 0.000 0.538 82 R N 0.545 120.960 120.500 -0.141 0.000 2.096 82 R HA 0.074 4.414 4.340 0.000 0.000 0.235 82 R C 2.751 178.895 176.300 -0.260 0.000 1.127 82 R CA 1.468 57.434 56.100 -0.223 0.000 0.968 82 R CB -0.348 29.734 30.300 -0.363 0.000 0.861 82 R HN 0.260 nan 8.270 nan 0.000 0.440 83 A N 0.114 122.747 122.820 -0.312 0.000 1.873 83 A HA -0.217 4.103 4.320 0.000 0.000 0.215 83 A C 2.032 179.553 177.584 -0.105 0.000 1.186 83 A CA 1.304 53.187 52.037 -0.258 0.000 0.616 83 A CB -0.961 17.899 19.000 -0.234 0.000 0.823 83 A HN 0.616 nan 8.150 nan 0.000 0.442 84 Y N -0.338 119.882 120.300 -0.133 0.000 2.207 84 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 84 Y C 1.968 177.818 175.900 -0.084 0.000 1.156 84 Y CA 1.679 59.730 58.100 -0.083 0.000 1.182 84 Y CB -0.156 38.270 38.460 -0.056 0.000 0.979 84 Y HN 0.226 nan 8.280 nan 0.000 0.521 85 L N -0.010 121.227 121.223 0.024 0.000 2.027 85 L HA -0.216 4.124 4.340 0.000 0.000 0.206 85 L C 2.251 179.041 176.870 -0.132 0.000 1.074 85 L CA 1.385 56.201 54.840 -0.040 0.000 0.745 85 L CB -0.900 41.150 42.059 -0.015 0.000 0.898 85 L HN 0.280 nan 8.230 nan 0.000 0.433 86 I N -0.647 119.835 120.570 -0.147 0.000 2.226 86 I HA -0.275 3.895 4.170 0.000 0.000 0.245 86 I C 2.583 178.606 176.117 -0.157 0.000 1.100 86 I CA 1.421 62.633 61.300 -0.147 0.000 1.374 86 I CB -1.563 36.337 38.000 -0.166 0.000 1.057 86 I HN 0.250 nan 8.210 nan 0.000 0.413 87 A N 0.767 123.469 122.820 -0.197 0.000 1.877 87 A HA -0.118 4.202 4.320 0.000 0.000 0.216 87 A C 2.412 179.855 177.584 -0.235 0.000 1.186 87 A CA 1.822 53.734 52.037 -0.208 0.000 0.620 87 A CB -0.823 18.035 19.000 -0.237 0.000 0.822 87 A HN 0.273 nan 8.150 nan 0.000 0.443 88 V N -0.253 119.461 119.914 -0.334 0.000 2.951 88 V HA -0.106 4.014 4.120 0.000 0.000 0.255 88 V C 2.322 178.316 176.094 -0.166 0.000 1.088 88 V CA 1.446 63.573 62.300 -0.289 0.000 1.109 88 V CB -0.942 30.634 31.823 -0.412 0.000 0.724 88 V HN 0.628 nan 8.190 nan 0.000 0.471 89 R N 1.529 121.943 120.500 -0.143 0.000 2.235 89 R HA -0.175 4.165 4.340 0.000 0.000 0.222 89 R C 0.736 176.990 176.300 -0.077 0.000 1.095 89 R CA 2.043 58.087 56.100 -0.093 0.000 0.863 89 R CB -0.289 29.961 30.300 -0.084 0.000 0.824 89 R HN 0.468 nan 8.270 nan 0.000 0.432 90 N N 0.161 118.816 118.700 -0.075 0.000 2.401 90 N HA 0.007 4.747 4.740 0.000 0.000 0.255 90 N C -0.327 175.143 175.510 -0.066 0.000 1.110 90 N CA 0.813 53.827 53.050 -0.060 0.000 0.949 90 N CB 1.579 40.035 38.487 -0.052 0.000 1.110 90 N HN 0.532 nan 8.380 nan 0.000 0.490 91 S N -0.549 115.116 115.700 -0.057 0.000 2.210 91 S HA 0.072 4.542 4.470 0.000 0.000 0.182 91 S C 1.001 175.575 174.600 -0.043 0.000 0.786 91 S CA 0.368 58.534 58.200 -0.057 0.000 1.744 91 S CB -0.654 62.499 63.200 -0.078 0.000 1.206 91 S HN 0.691 nan 8.310 nan 0.000 0.528 92 G N 1.379 110.156 108.800 -0.039 0.000 2.148 92 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 92 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 92 G C 0.160 175.044 174.900 -0.026 0.000 0.981 92 G CA 0.606 45.689 45.100 -0.029 0.000 0.670 92 G HN 0.597 nan 8.290 nan 0.000 0.528 93 E N -1.463 118.717 120.200 -0.033 0.000 2.948 93 E HA 0.409 4.759 4.350 0.000 0.000 0.186 93 E C 1.793 178.376 176.600 -0.028 0.000 0.951 93 E CA 0.598 56.983 56.400 -0.025 0.000 1.308 93 E CB -0.028 29.659 29.700 -0.022 0.000 1.037 93 E HN 0.633 nan 8.360 nan 0.000 0.469 94 A N 1.622 124.420 122.820 -0.038 0.000 1.884 94 A HA -0.271 4.049 4.320 0.000 0.000 0.219 94 A C 1.948 179.526 177.584 -0.009 0.000 1.197 94 A CA 1.791 53.804 52.037 -0.040 0.000 0.637 94 A CB -0.477 18.497 19.000 -0.044 0.000 0.827 94 A HN 0.237 nan 8.150 nan 0.000 0.450 95 N N -0.729 117.967 118.700 -0.006 0.000 2.025 95 N HA -0.212 4.528 4.740 0.000 0.000 0.194 95 N C 1.887 177.405 175.510 0.014 0.000 1.044 95 N CA 1.722 54.775 53.050 0.005 0.000 0.851 95 N CB -0.358 38.129 38.487 -0.000 0.000 1.036 95 N HN 0.723 nan 8.380 nan 0.000 0.422 96 E N 1.148 121.355 120.200 0.011 0.000 2.204 96 E HA -0.103 4.247 4.350 0.000 0.000 0.195 96 E C 1.092 177.713 176.600 0.036 0.000 0.990 96 E CA 0.883 57.293 56.400 0.018 0.000 0.821 96 E CB 0.174 29.881 29.700 0.011 0.000 0.750 96 E HN 0.265 nan 8.360 nan 0.000 0.477 97 K N -0.009 120.416 120.400 0.043 0.000 2.487 97 K HA -0.006 4.314 4.320 0.000 0.000 0.192 97 K C 1.257 177.961 176.600 0.174 0.000 1.027 97 K CA 0.294 56.637 56.287 0.094 0.000 1.054 97 K CB 0.283 32.811 32.500 0.047 0.000 0.824 97 K HN 0.154 nan 8.250 nan 0.000 0.510 98 E N 0.348 120.616 120.200 0.114 0.000 2.364 98 E HA -0.007 4.343 4.350 0.000 0.000 0.196 98 E C 1.762 178.397 176.600 0.058 0.000 0.990 98 E CA 0.413 56.884 56.400 0.117 0.000 0.886 98 E CB 0.312 30.059 29.700 0.078 0.000 0.866 98 E HN 0.361 nan 8.360 nan 0.000 0.493 99 I N -2.347 118.249 120.570 0.043 0.000 3.339 99 I HA 0.194 4.364 4.170 0.000 0.000 0.285 99 I C 0.831 176.959 176.117 0.020 0.000 1.201 99 I CA 0.140 61.453 61.300 0.021 0.000 1.434 99 I CB 0.537 38.546 38.000 0.015 0.000 1.152 99 I HN -0.190 nan 8.210 nan 0.000 0.443 100 I N 4.432 125.022 120.570 0.033 0.000 2.412 100 I HA 0.300 4.470 4.170 0.000 0.000 0.279 100 I C -0.324 175.827 176.117 0.057 0.000 1.063 100 I CA -0.736 60.583 61.300 0.032 0.000 1.193 100 I CB 0.959 38.975 38.000 0.028 0.000 1.370 100 I HN 0.036 nan 8.210 nan 0.000 0.479 101 I N 3.698 124.293 120.570 0.042 0.000 2.710 101 I HA -0.062 4.108 4.170 0.000 0.000 0.286 101 I C 0.655 176.830 176.117 0.097 0.000 1.181 101 I CA 0.394 61.732 61.300 0.063 0.000 1.430 101 I CB 0.214 38.171 38.000 -0.071 0.000 1.367 101 I HN 0.544 nan 8.210 nan 0.000 0.577 102 D N 6.220 126.745 120.400 0.209 0.000 2.483 102 D HA 0.174 4.814 4.640 0.000 0.000 0.220 102 D C 1.126 177.519 176.300 0.155 0.000 1.173 102 D CA -0.284 53.816 54.000 0.168 0.000 0.964 102 D CB 0.650 41.557 40.800 0.179 0.000 1.046 102 D HN 0.287 nan 8.370 nan 0.000 0.517 103 V N 5.120 125.079 119.914 0.074 0.000 2.250 103 V HA -0.224 3.896 4.120 0.000 0.000 0.250 103 V C -0.580 175.554 176.094 0.067 0.000 1.060 103 V CA 1.808 64.135 62.300 0.045 0.000 1.030 103 V CB -1.425 30.413 31.823 0.025 0.000 0.643 103 V HN 0.518 nan 8.190 nan 0.000 0.445 104 P HA -0.179 nan 4.420 nan 0.000 0.214 104 P C 2.099 179.454 177.300 0.090 0.000 1.163 104 P CA 1.485 64.625 63.100 0.067 0.000 0.889 104 P CB -0.102 31.629 31.700 0.052 0.000 0.790 105 L N -1.104 120.189 121.223 0.116 0.000 2.042 105 L HA -0.237 4.103 4.340 0.000 0.000 0.210 105 L C 2.168 179.169 176.870 0.219 0.000 1.076 105 L CA 1.897 56.820 54.840 0.138 0.000 0.749 105 L CB -0.885 41.244 42.059 0.117 0.000 0.893 105 L HN -0.044 nan 8.230 nan 0.000 0.432 106 A N 0.497 123.471 122.820 0.258 0.000 1.865 106 A HA -0.259 4.061 4.320 0.000 0.000 0.217 106 A C 2.055 179.699 177.584 0.099 0.000 1.191 106 A CA 2.055 54.179 52.037 0.145 0.000 0.623 106 A CB -0.843 18.111 19.000 -0.076 0.000 0.826 106 A HN 0.486 nan 8.150 nan 0.000 0.444 107 I N -0.255 120.365 120.570 0.082 0.000 2.208 107 I HA -0.315 3.855 4.170 0.000 0.000 0.245 107 I C 2.537 178.718 176.117 0.107 0.000 1.097 107 I CA 2.009 63.362 61.300 0.088 0.000 1.363 107 I CB -0.353 37.691 38.000 0.074 0.000 1.051 107 I HN 0.449 nan 8.210 nan 0.000 0.413 108 K N 0.906 121.365 120.400 0.099 0.000 2.063 108 K HA -0.215 4.105 4.320 0.000 0.000 0.208 108 K C 2.274 178.926 176.600 0.086 0.000 1.048 108 K CA 2.075 58.415 56.287 0.088 0.000 0.928 108 K CB -0.180 32.362 32.500 0.071 0.000 0.713 108 K HN 0.380 nan 8.250 nan 0.000 0.442 109 C N 0.895 120.255 119.300 0.099 0.000 2.446 109 C HA -0.014 4.446 4.460 0.000 0.000 0.277 109 C C 2.662 177.705 174.990 0.089 0.000 1.275 109 C CA 0.571 59.638 59.018 0.081 0.000 1.727 109 C CB -0.724 27.084 27.740 0.113 0.000 2.010 109 C HN 0.563 nan 8.230 nan 0.000 0.486 110 M N 0.640 120.326 119.600 0.142 0.000 2.108 110 M HA -0.171 4.309 4.480 0.000 0.000 0.261 110 M C 2.056 178.525 176.300 0.282 0.000 1.066 110 M CA 1.830 57.279 55.300 0.249 0.000 1.107 110 M CB -0.593 32.150 32.600 0.237 0.000 1.356 110 M HN 0.388 nan 8.290 nan 0.000 0.406 111 L N -0.747 120.601 121.223 0.208 0.000 2.191 111 L HA -0.164 4.176 4.340 0.000 0.000 0.212 111 L C 2.296 179.182 176.870 0.027 0.000 1.103 111 L CA 1.011 55.992 54.840 0.236 0.000 0.769 111 L CB -1.073 41.113 42.059 0.213 0.000 0.908 111 L HN 0.312 nan 8.230 nan 0.000 0.438 112 T N -0.132 114.353 114.554 -0.116 0.000 3.007 112 T HA -0.083 4.267 4.350 0.000 0.000 0.270 112 T C 1.932 176.221 174.700 -0.684 0.000 1.107 112 T CA 0.913 62.807 62.100 -0.343 0.000 1.118 112 T CB -0.406 68.391 68.868 -0.117 0.000 0.889 112 T HN 0.593 nan 8.240 nan 0.000 0.506 113 G N 2.658 111.014 108.800 -0.740 0.000 2.719 113 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 113 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 113 G C 1.292 175.130 174.900 -1.770 0.000 1.234 113 G CA 1.497 45.591 45.100 -1.677 0.000 0.788 113 G HN 0.654 nan 8.290 nan 0.000 0.619 114 F N 1.491 120.344 119.950 -1.828 0.000 2.214 114 F HA 0.017 4.544 4.527 0.000 0.000 0.302 114 F C 2.361 177.962 175.800 -0.332 0.000 1.063 114 F CA 1.028 58.585 58.000 -0.738 0.000 1.319 114 F CB -0.790 38.104 39.000 -0.177 0.000 1.046 114 F HN 0.232 nan 8.300 nan 0.000 0.505 115 A N 1.509 123.720 122.820 -1.015 0.000 2.275 115 A HA 0.097 4.417 4.320 0.000 0.000 0.212 115 A C 1.843 179.093 177.584 -0.556 0.000 1.201 115 A CA 0.108 51.780 52.037 -0.609 0.000 0.843 115 A CB -1.599 17.001 19.000 -0.668 0.000 0.873 115 A HN 0.796 nan 8.150 nan 0.000 0.492 116 W N 0.900 121.824 121.300 -0.626 0.000 2.308 116 W HA -0.167 4.493 4.660 0.000 0.000 0.301 116 W C -1.758 174.315 176.519 -0.744 0.000 1.220 116 W CA 1.697 58.549 57.345 -0.822 0.000 1.240 116 W CB -2.115 26.941 29.460 -0.674 0.000 1.142 116 W HN 0.264 nan 8.180 nan 0.000 0.521 117 P HA -0.166 nan 4.420 nan 0.000 0.218 117 P C 2.114 179.112 177.300 -0.504 0.000 1.149 117 P CA 1.714 64.232 63.100 -0.970 0.000 0.817 117 P CB -0.357 30.692 31.700 -1.084 0.000 0.785 118 L N -0.539 120.421 121.223 -0.438 0.000 2.068 118 L HA 0.096 4.436 4.340 0.000 0.000 0.204 118 L C 2.252 178.958 176.870 -0.273 0.000 1.076 118 L CA 1.660 56.330 54.840 -0.283 0.000 0.753 118 L CB -1.387 40.544 42.059 -0.213 0.000 0.910 118 L HN -0.148 nan 8.230 nan 0.000 0.439 119 A N -0.206 122.402 122.820 -0.353 0.000 1.940 119 A HA -0.158 4.162 4.320 0.000 0.000 0.219 119 A C 2.399 179.759 177.584 -0.374 0.000 1.176 119 A CA 1.895 53.771 52.037 -0.268 0.000 0.631 119 A CB -1.111 17.761 19.000 -0.213 0.000 0.814 119 A HN 0.594 nan 8.150 nan 0.000 0.446 120 A N -0.609 121.724 122.820 -0.812 0.000 1.897 120 A HA 0.099 4.419 4.320 0.000 0.000 0.215 120 A C 2.152 179.635 177.584 -0.168 0.000 1.181 120 A CA 1.222 52.845 52.037 -0.689 0.000 0.620 120 A CB -0.500 18.126 19.000 -0.623 0.000 0.821 120 A HN 0.444 nan 8.150 nan 0.000 0.443 121 L N -0.473 120.648 121.223 -0.169 0.000 2.046 121 L HA -0.223 4.117 4.340 0.000 0.000 0.208 121 L C 2.624 179.473 176.870 -0.035 0.000 1.077 121 L CA 1.736 56.528 54.840 -0.080 0.000 0.747 121 L CB -0.351 41.647 42.059 -0.101 0.000 0.896 121 L HN 0.364 nan 8.230 nan 0.000 0.432 122 K N -0.313 120.062 120.400 -0.041 0.000 2.026 122 K HA -0.199 4.121 4.320 0.000 0.000 0.208 122 K C 2.006 178.632 176.600 0.045 0.000 1.048 122 K CA 1.480 57.767 56.287 -0.000 0.000 0.929 122 K CB -0.141 32.359 32.500 0.000 0.000 0.713 122 K HN 0.348 nan 8.250 nan 0.000 0.439 123 E N 0.731 120.991 120.200 0.098 0.000 2.110 123 E HA -0.202 4.148 4.350 0.000 0.000 0.193 123 E C 2.040 178.706 176.600 0.111 0.000 0.988 123 E CA 0.811 57.301 56.400 0.151 0.000 0.804 123 E CB -0.084 29.808 29.700 0.320 0.000 0.745 123 E HN 0.117 nan 8.360 nan 0.000 0.458 124 L N 1.228 122.507 121.223 0.094 0.000 1.976 124 L HA -0.129 4.211 4.340 0.000 0.000 0.209 124 L C 2.282 179.180 176.870 0.046 0.000 1.071 124 L CA 2.297 57.180 54.840 0.070 0.000 0.746 124 L CB -0.914 41.177 42.059 0.054 0.000 0.890 124 L HN 0.005 nan 8.230 nan 0.000 0.432 125 A N -0.731 122.108 122.820 0.031 0.000 1.948 125 A HA -0.225 4.095 4.320 0.000 0.000 0.220 125 A C 2.304 179.902 177.584 0.023 0.000 1.177 125 A CA 2.200 54.250 52.037 0.021 0.000 0.636 125 A CB -1.168 17.838 19.000 0.010 0.000 0.815 125 A HN 0.714 nan 8.150 nan 0.000 0.449 126 S N -1.696 114.022 115.700 0.029 0.000 2.631 126 S HA 0.389 4.859 4.470 0.000 0.000 0.217 126 S C 1.245 175.862 174.600 0.028 0.000 0.958 126 S CA 0.927 59.142 58.200 0.026 0.000 0.920 126 S CB -0.514 62.703 63.200 0.028 0.000 0.776 126 S HN 1.970 nan 8.310 nan 0.000 0.517 127 G N 1.274 110.094 108.800 0.033 0.000 2.221 127 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 127 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 127 G C 0.241 175.160 174.900 0.032 0.000 1.041 127 G CA 0.507 45.626 45.100 0.031 0.000 0.807 127 G HN 0.641 nan 8.290 nan 0.000 0.502 128 E N -1.372 118.855 120.200 0.045 0.000 2.498 128 E HA 0.264 4.614 4.350 0.000 0.000 0.203 128 E C 2.230 178.859 176.600 0.049 0.000 1.013 128 E CA -0.144 56.279 56.400 0.039 0.000 0.927 128 E CB 0.310 30.036 29.700 0.043 0.000 1.012 128 E HN 0.383 nan 8.360 nan 0.000 0.482 129 L N 1.413 122.682 121.223 0.078 0.000 2.023 129 L HA -0.013 4.327 4.340 0.000 0.000 0.205 129 L C 1.260 178.161 176.870 0.052 0.000 1.073 129 L CA 1.552 56.453 54.840 0.101 0.000 0.745 129 L CB -0.222 41.921 42.059 0.140 0.000 0.900 129 L HN 0.053 nan 8.230 nan 0.000 0.435 130 T N -2.358 112.221 114.554 0.042 0.000 2.923 130 T HA 0.780 5.130 4.350 0.000 0.000 0.281 130 T C -0.144 174.564 174.700 0.012 0.000 0.995 130 T CA -0.399 61.716 62.100 0.025 0.000 0.985 130 T CB 1.490 70.376 68.868 0.029 0.000 1.114 130 T HN 0.377 nan 8.240 nan 0.000 0.548 131 A N 0.737 123.560 122.820 0.006 0.000 2.322 131 A HA 0.709 5.029 4.320 0.000 0.000 0.327 131 A C -0.146 177.440 177.584 0.004 0.000 1.134 131 A CA -1.116 50.922 52.037 0.001 0.000 0.831 131 A CB 0.780 19.776 19.000 -0.006 0.000 1.288 131 A HN 0.876 nan 8.150 nan 0.000 0.472 132 K N 0.364 120.766 120.400 0.002 0.000 2.202 132 K HA 0.148 4.468 4.320 0.000 0.000 0.264 132 K C -0.299 176.303 176.600 0.003 0.000 1.010 132 K CA -0.486 55.804 56.287 0.004 0.000 0.940 132 K CB 0.617 33.118 32.500 0.003 0.000 0.983 132 K HN 0.597 nan 8.250 nan 0.000 0.475 133 D N 1.627 122.030 120.400 0.004 0.000 2.123 133 D HA -0.164 4.476 4.640 0.000 0.000 0.196 133 D C 1.111 177.412 176.300 0.002 0.000 0.992 133 D CA 1.531 55.533 54.000 0.004 0.000 0.833 133 D CB -0.233 40.570 40.800 0.005 0.000 0.954 133 D HN 0.600 nan 8.370 nan 0.000 0.455 134 N N 0.363 119.064 118.700 0.001 0.000 2.485 134 N HA -0.065 4.675 4.740 0.000 0.000 0.199 134 N C 0.371 175.880 175.510 -0.001 0.000 1.236 134 N CA 0.306 53.356 53.050 0.000 0.000 0.852 134 N CB -0.188 38.299 38.487 0.000 0.000 1.018 134 N HN 0.245 nan 8.380 nan 0.000 0.457 135 E N -0.367 119.832 120.200 -0.002 0.000 2.601 135 E HA 0.270 4.620 4.350 0.000 0.000 0.219 135 E C -0.300 176.297 176.600 -0.005 0.000 0.964 135 E CA -0.158 56.239 56.400 -0.004 0.000 1.050 135 E CB 0.763 30.460 29.700 -0.005 0.000 1.068 135 E HN 0.387 nan 8.360 nan 0.000 0.496 136 I N 0.946 121.514 120.570 -0.003 0.000 2.441 136 I HA 0.156 4.326 4.170 0.000 0.000 0.295 136 I C 0.401 176.516 176.117 -0.003 0.000 0.994 136 I CA -0.679 60.619 61.300 -0.004 0.000 1.144 136 I CB 2.006 40.005 38.000 -0.002 0.000 1.314 136 I HN -0.185 nan 8.210 nan 0.000 0.445 137 T N 5.361 119.913 114.554 -0.003 0.000 2.898 137 T HA 0.481 4.831 4.350 0.000 0.000 0.301 137 T C -0.390 174.309 174.700 -0.002 0.000 1.049 137 T CA -0.291 61.807 62.100 -0.003 0.000 1.095 137 T CB 0.498 69.364 68.868 -0.003 0.000 0.976 137 T HN 0.497 nan 8.240 nan 0.000 0.539 138 V N 1.314 121.227 119.914 -0.001 0.000 3.188 138 V HA 0.882 5.002 4.120 0.000 0.000 0.305 138 V C -0.202 175.892 176.094 -0.000 0.000 1.232 138 V CA -0.898 61.402 62.300 -0.000 0.000 1.043 138 V CB 1.609 33.432 31.823 0.001 0.000 1.068 138 V HN 0.988 nan 8.190 nan 0.000 0.439 139 S N 0.826 116.526 115.700 0.000 0.000 2.672 139 S HA 0.780 5.250 4.470 0.000 0.000 0.276 139 S C -2.543 172.058 174.600 0.000 0.000 1.207 139 S CA -1.149 57.051 58.200 -0.000 0.000 1.002 139 S CB 0.692 63.892 63.200 0.000 0.000 0.998 139 S HN 0.836 nan 8.310 nan 0.000 0.542 140 P HA 0.319 nan 4.420 nan 0.000 0.267 140 P C -0.303 176.997 177.300 0.001 0.000 1.200 140 P CA -0.163 62.937 63.100 0.000 0.000 0.772 140 P CB 0.389 32.089 31.700 0.000 0.000 0.855 141 R N 0.000 120.501 120.500 0.001 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.101 56.100 0.001 0.000 0.921 141 R CB 0.000 30.301 30.300 0.002 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535