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 1up5_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EXLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTAK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.889 176.870 0.031 0.000 1.165 4 L CA 0.000 54.866 54.840 0.044 0.000 0.813 4 L CB 0.000 42.076 42.059 0.029 0.000 0.961 5 T N 1.244 115.806 114.554 0.013 0.000 2.926 5 T HA 0.048 4.397 4.350 -0.002 0.000 0.307 5 T C 1.326 176.032 174.700 0.009 0.000 1.059 5 T CA 0.260 62.361 62.100 0.001 0.000 1.122 5 T CB 1.212 70.068 68.868 -0.020 0.000 0.972 5 T HN 0.146 nan 8.240 nan 0.000 0.545 6 E N 0.997 121.206 120.200 0.015 0.000 2.118 6 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 6 E C 2.070 178.679 176.600 0.016 0.000 0.992 6 E CA 1.244 57.660 56.400 0.027 0.000 0.804 6 E CB 0.083 29.796 29.700 0.023 0.000 0.741 6 E HN 0.758 nan 8.360 nan 0.000 0.458 7 E N 0.642 120.836 120.200 -0.011 0.000 2.077 7 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 7 E C 2.024 178.572 176.600 -0.087 0.000 0.989 7 E CA 1.110 57.489 56.400 -0.034 0.000 0.800 7 E CB 0.106 29.784 29.700 -0.037 0.000 0.746 7 E HN 0.265 nan 8.360 nan 0.000 0.452 8 Q N -0.011 119.711 119.800 -0.130 0.000 2.119 8 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 8 Q C 2.299 178.111 176.000 -0.313 0.000 0.972 8 Q CA 1.309 56.915 55.803 -0.329 0.000 0.847 8 Q CB 0.008 28.574 28.738 -0.287 0.000 0.903 8 Q HN 0.430 nan 8.270 nan 0.000 0.433 9 I N 0.320 120.892 120.570 0.002 0.000 2.353 9 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 9 I C 2.364 178.653 176.117 0.286 0.000 1.119 9 I CA 0.720 62.168 61.300 0.247 0.000 1.417 9 I CB -0.296 37.837 38.000 0.222 0.000 1.078 9 I HN 0.133 nan 8.210 nan 0.000 0.421 10 A N 0.633 123.527 122.820 0.125 0.000 1.902 10 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 10 A C 2.183 179.826 177.584 0.099 0.000 1.181 10 A CA 1.726 53.817 52.037 0.090 0.000 0.623 10 A CB -0.550 18.471 19.000 0.034 0.000 0.818 10 A HN 0.452 nan 8.150 nan 0.000 0.443 11 E N -1.266 118.952 120.200 0.029 0.000 2.106 11 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 11 E C 1.594 178.338 176.600 0.239 0.000 0.984 11 E CA 0.975 57.391 56.400 0.028 0.000 0.806 11 E CB -0.228 29.375 29.700 -0.161 0.000 0.750 11 E HN 0.636 nan 8.360 nan 0.000 0.458 12 F N 1.326 121.446 119.950 0.284 0.000 2.259 12 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 12 F C 2.290 178.465 175.800 0.626 0.000 1.088 12 F CA 0.768 59.041 58.000 0.456 0.000 1.358 12 F CB -0.388 38.844 39.000 0.388 0.000 1.040 12 F HN -0.125 nan 8.300 nan 0.000 0.505 13 K N 0.812 121.577 120.400 0.610 0.000 2.148 13 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 13 K C 1.926 178.610 176.600 0.139 0.000 1.050 13 K CA 1.340 57.665 56.287 0.064 0.000 0.942 13 K CB -0.290 32.066 32.500 -0.241 0.000 0.724 13 K HN 0.232 nan 8.250 nan 0.000 0.446 14 E N -0.696 119.621 120.200 0.195 0.000 2.051 14 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 14 E C 1.820 178.541 176.600 0.200 0.000 0.991 14 E CA 1.052 57.541 56.400 0.149 0.000 0.799 14 E CB -0.141 29.634 29.700 0.125 0.000 0.748 14 E HN 0.427 nan 8.360 nan 0.000 0.449 15 A N 0.719 123.751 122.820 0.353 0.000 1.902 15 A HA -0.200 4.120 4.320 -0.002 0.000 0.217 15 A C 1.958 179.782 177.584 0.401 0.000 1.181 15 A CA 1.164 53.468 52.037 0.446 0.000 0.623 15 A CB -0.809 18.609 19.000 0.696 0.000 0.818 15 A HN 0.399 nan 8.150 nan 0.000 0.443 16 F N 1.566 121.535 119.950 0.031 0.000 2.095 16 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 16 F C 2.576 178.296 175.800 -0.134 0.000 1.104 16 F CA 1.996 59.711 58.000 -0.475 0.000 1.232 16 F CB -0.463 38.256 39.000 -0.468 0.000 0.987 16 F HN 0.208 nan 8.300 nan 0.000 0.475 17 S N 0.692 116.389 115.700 -0.004 0.000 2.387 17 S HA -0.236 4.233 4.470 -0.002 0.000 0.230 17 S C 1.903 176.417 174.600 -0.144 0.000 1.035 17 S CA 1.444 59.590 58.200 -0.090 0.000 1.014 17 S CB -0.807 62.384 63.200 -0.016 0.000 0.836 17 S HN 0.474 nan 8.310 nan 0.000 0.466 18 L N 0.621 121.768 121.223 -0.126 0.000 2.131 18 L HA 0.017 4.356 4.340 -0.002 0.000 0.210 18 L C 1.654 178.318 176.870 -0.343 0.000 1.092 18 L CA 1.719 56.419 54.840 -0.232 0.000 0.759 18 L CB -0.594 41.294 42.059 -0.284 0.000 0.903 18 L HN 0.201 nan 8.230 nan 0.000 0.435 19 F N -0.654 119.146 119.950 -0.250 0.000 2.234 19 F HA 0.022 4.548 4.527 -0.002 0.000 0.296 19 F C 1.230 176.833 175.800 -0.328 0.000 1.089 19 F CA 0.729 58.567 58.000 -0.269 0.000 1.343 19 F CB -0.388 38.426 39.000 -0.311 0.000 1.040 19 F HN 0.064 nan 8.300 nan 0.000 0.498 20 D N 0.797 121.012 120.400 -0.308 0.000 2.558 20 D HA 0.035 4.674 4.640 -0.002 0.000 0.221 20 D C 1.188 177.386 176.300 -0.170 0.000 1.143 20 D CA 0.143 53.952 54.000 -0.318 0.000 1.010 20 D CB 0.152 40.654 40.800 -0.495 0.000 1.068 20 D HN -0.100 nan 8.370 nan 0.000 0.511 21 K N 1.137 121.467 120.400 -0.116 0.000 2.097 21 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 21 K C 1.068 177.630 176.600 -0.063 0.000 1.049 21 K CA 0.982 57.218 56.287 -0.085 0.000 0.933 21 K CB 0.048 32.509 32.500 -0.065 0.000 0.717 21 K HN 0.516 nan 8.250 nan 0.000 0.442 22 D N -0.926 119.442 120.400 -0.053 0.000 2.340 22 D HA 0.036 4.675 4.640 -0.002 0.000 0.217 22 D C 0.925 177.208 176.300 -0.029 0.000 1.081 22 D CA 0.584 54.564 54.000 -0.035 0.000 0.842 22 D CB -0.090 40.696 40.800 -0.023 0.000 0.934 22 D HN 0.187 nan 8.370 nan 0.000 0.511 23 G N 2.225 111.002 108.800 -0.039 0.000 2.179 23 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.257 23 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.257 23 G C 0.539 175.445 174.900 0.009 0.000 1.010 23 G CA 0.598 45.688 45.100 -0.017 0.000 0.736 23 G HN 0.574 nan 8.290 nan 0.000 0.513 24 D N -0.404 120.005 120.400 0.014 0.000 2.339 24 D HA 0.314 4.953 4.640 -0.002 0.000 0.217 24 D C 1.718 178.061 176.300 0.072 0.000 1.050 24 D CA 0.603 54.623 54.000 0.032 0.000 0.856 24 D CB -0.504 40.309 40.800 0.023 0.000 0.922 24 D HN 1.522 nan 8.370 nan 0.000 0.518 25 G N 0.394 109.270 108.800 0.126 0.000 2.157 25 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.248 25 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.248 25 G C 0.341 175.445 174.900 0.340 0.000 0.979 25 G CA 0.604 45.850 45.100 0.243 0.000 0.650 25 G HN 0.883 nan 8.290 nan 0.000 0.529 26 T N -1.690 112.987 114.554 0.206 0.000 2.903 26 T HA 0.751 5.100 4.350 -0.002 0.000 0.299 26 T C -0.457 174.254 174.700 0.018 0.000 1.093 26 T CA -0.884 61.324 62.100 0.179 0.000 1.002 26 T CB 2.433 71.368 68.868 0.113 0.000 1.127 26 T HN 0.642 nan 8.240 nan 0.000 0.488 27 I N 3.193 123.769 120.570 0.010 0.000 2.362 27 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 27 I C 0.998 177.119 176.117 0.006 0.000 0.994 27 I CA -0.781 60.488 61.300 -0.053 0.000 1.158 27 I CB 1.928 39.865 38.000 -0.105 0.000 1.315 27 I HN 0.937 nan 8.210 nan 0.000 0.451 28 T N 0.021 114.578 114.554 0.005 0.000 2.874 28 T HA 0.165 4.514 4.350 -0.002 0.000 0.281 28 T C 1.457 176.171 174.700 0.022 0.000 0.994 28 T CA -0.058 62.051 62.100 0.016 0.000 1.015 28 T CB 1.364 70.239 68.868 0.011 0.000 1.028 28 T HN 0.756 nan 8.240 nan 0.000 0.523 29 T N -0.067 114.500 114.554 0.022 0.000 2.665 29 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 29 T C 1.651 176.369 174.700 0.029 0.000 1.035 29 T CA 1.443 63.559 62.100 0.025 0.000 1.151 29 T CB -0.714 68.165 68.868 0.019 0.000 0.862 29 T HN 0.757 nan 8.240 nan 0.000 0.438 30 K N 1.487 121.899 120.400 0.021 0.000 2.015 30 K HA -0.188 4.131 4.320 -0.002 0.000 0.216 30 K C 2.561 179.175 176.600 0.023 0.000 1.052 30 K CA 2.110 58.407 56.287 0.017 0.000 0.937 30 K CB -0.332 32.174 32.500 0.009 0.000 0.719 30 K HN 0.552 nan 8.250 nan 0.000 0.446 31 E N 0.685 120.899 120.200 0.023 0.000 2.085 31 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 31 E C 2.056 178.702 176.600 0.077 0.000 0.994 31 E CA 1.032 57.448 56.400 0.028 0.000 0.801 31 E CB -0.170 29.535 29.700 0.009 0.000 0.743 31 E HN 0.135 nan 8.360 nan 0.000 0.453 32 L N 0.951 122.240 121.223 0.111 0.000 2.012 32 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 32 L C 2.201 179.148 176.870 0.128 0.000 1.073 32 L CA 2.398 57.347 54.840 0.181 0.000 0.748 32 L CB -1.071 41.057 42.059 0.116 0.000 0.891 32 L HN 0.109 nan 8.230 nan 0.000 0.431 33 G N -1.858 106.985 108.800 0.071 0.000 2.440 33 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 33 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 33 G C 1.441 176.359 174.900 0.031 0.000 1.154 33 G CA 1.314 46.442 45.100 0.046 0.000 0.767 33 G HN 0.459 nan 8.290 nan 0.000 0.552 34 T N 0.760 115.326 114.554 0.020 0.000 2.684 34 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 34 T C 2.530 177.218 174.700 -0.020 0.000 1.036 34 T CA 1.333 63.430 62.100 -0.005 0.000 1.148 34 T CB -0.328 68.530 68.868 -0.016 0.000 0.863 34 T HN 0.067 nan 8.240 nan 0.000 0.436 35 V N 1.590 121.492 119.914 -0.019 0.000 2.407 35 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 35 V C 2.537 178.616 176.094 -0.023 0.000 1.055 35 V CA 1.356 63.608 62.300 -0.080 0.000 1.049 35 V CB -0.548 31.174 31.823 -0.167 0.000 0.662 35 V HN 0.477 nan 8.190 nan 0.000 0.455 36 M N -0.816 118.806 119.600 0.038 0.000 2.156 36 M HA -0.084 4.395 4.480 -0.002 0.000 0.264 36 M C 2.401 178.712 176.300 0.019 0.000 1.067 36 M CA 1.564 56.893 55.300 0.048 0.000 1.131 36 M CB -0.830 31.811 32.600 0.068 0.000 1.368 36 M HN 0.275 nan 8.290 nan 0.000 0.416 37 R N 0.100 120.606 120.500 0.009 0.000 2.080 37 R HA -0.080 4.259 4.340 -0.002 0.000 0.236 37 R C 2.202 178.496 176.300 -0.010 0.000 1.137 37 R CA 1.728 57.828 56.100 0.000 0.000 0.943 37 R CB -0.589 29.710 30.300 -0.001 0.000 0.846 37 R HN 0.287 nan 8.270 nan 0.000 0.431 38 S N 1.034 116.721 115.700 -0.022 0.000 2.488 38 S HA -0.081 4.388 4.470 -0.002 0.000 0.246 38 S C 1.386 175.968 174.600 -0.029 0.000 0.992 38 S CA 0.843 59.024 58.200 -0.033 0.000 0.963 38 S CB -0.092 63.075 63.200 -0.055 0.000 0.754 38 S HN 0.263 nan 8.310 nan 0.000 0.519 39 L N 0.504 121.716 121.223 -0.019 0.000 2.818 39 L HA 0.293 4.632 4.340 -0.002 0.000 0.243 39 L C 1.190 178.059 176.870 -0.002 0.000 1.185 39 L CA -0.172 54.662 54.840 -0.010 0.000 0.988 39 L CB -0.286 41.773 42.059 -0.001 0.000 1.292 39 L HN 0.360 nan 8.230 nan 0.000 0.519 40 G N 1.022 109.820 108.800 -0.003 0.000 2.314 40 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.292 40 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.292 40 G C -0.107 174.795 174.900 0.004 0.000 1.059 40 G CA 0.094 45.193 45.100 -0.001 0.000 0.982 40 G HN 0.500 nan 8.290 nan 0.000 0.505 41 Q N -1.061 118.744 119.800 0.007 0.000 2.359 41 Q HA 0.513 4.852 4.340 -0.002 0.000 0.274 41 Q C -0.755 175.252 176.000 0.012 0.000 1.074 41 Q CA -1.004 54.806 55.803 0.012 0.000 0.810 41 Q CB 1.848 30.598 28.738 0.020 0.000 1.342 41 Q HN 0.173 nan 8.270 nan 0.000 0.427 42 N N 2.353 121.060 118.700 0.011 0.000 2.851 42 N HA 0.282 5.021 4.740 -0.002 0.000 0.248 42 N C -2.530 172.988 175.510 0.012 0.000 1.221 42 N CA -1.293 51.763 53.050 0.010 0.000 0.847 42 N CB 0.881 39.372 38.487 0.007 0.000 1.150 42 N HN 0.327 nan 8.380 nan 0.000 0.507 43 P HA 0.232 nan 4.420 nan 0.000 0.277 43 P C -0.148 177.161 177.300 0.015 0.000 1.240 43 P CA -0.332 62.778 63.100 0.017 0.000 0.798 43 P CB 0.861 32.576 31.700 0.024 0.000 0.979 44 T N -1.785 112.776 114.554 0.012 0.000 2.828 44 T HA 0.062 4.411 4.350 -0.002 0.000 0.290 44 T C 1.186 175.893 174.700 0.011 0.000 1.019 44 T CA -0.294 61.812 62.100 0.010 0.000 1.031 44 T CB 0.827 69.700 68.868 0.008 0.000 1.001 44 T HN 0.403 nan 8.240 nan 0.000 0.531 45 E N 0.835 121.041 120.200 0.010 0.000 2.209 45 E HA -0.093 4.256 4.350 -0.002 0.000 0.196 45 E C 2.041 178.647 176.600 0.010 0.000 0.993 45 E CA 1.663 58.069 56.400 0.010 0.000 0.819 45 E CB -0.854 28.851 29.700 0.008 0.000 0.745 45 E HN 0.786 nan 8.360 nan 0.000 0.477 46 A N 0.124 122.949 122.820 0.008 0.000 1.935 46 A HA -0.034 4.285 4.320 -0.002 0.000 0.214 46 A C 2.054 179.643 177.584 0.008 0.000 1.178 46 A CA 1.156 53.197 52.037 0.007 0.000 0.640 46 A CB -0.355 18.648 19.000 0.006 0.000 0.825 46 A HN 0.283 nan 8.150 nan 0.000 0.447 47 E N -0.054 120.151 120.200 0.009 0.000 2.077 47 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 47 E C 1.910 178.518 176.600 0.013 0.000 0.989 47 E CA 1.046 57.452 56.400 0.010 0.000 0.800 47 E CB -0.214 29.493 29.700 0.012 0.000 0.746 47 E HN 0.604 nan 8.360 nan 0.000 0.452 48 L N 0.437 121.669 121.223 0.016 0.000 2.005 48 L HA -0.234 4.106 4.340 -0.002 0.000 0.207 48 L C 2.695 179.574 176.870 0.015 0.000 1.072 48 L CA 1.080 55.932 54.840 0.020 0.000 0.744 48 L CB -0.384 41.688 42.059 0.023 0.000 0.895 48 L HN 0.141 nan 8.230 nan 0.000 0.433 49 Q N 0.420 120.228 119.800 0.012 0.000 2.077 49 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 49 Q C 1.763 177.766 176.000 0.005 0.000 0.989 49 Q CA 2.064 57.873 55.803 0.009 0.000 0.853 49 Q CB -0.284 28.459 28.738 0.008 0.000 0.907 49 Q HN 0.389 nan 8.270 nan 0.000 0.418 50 D N -0.929 119.473 120.400 0.004 0.000 2.123 50 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 50 D C 1.846 178.144 176.300 -0.003 0.000 0.992 50 D CA 1.435 55.435 54.000 0.000 0.000 0.833 50 D CB -0.191 40.609 40.800 -0.000 0.000 0.954 50 D HN 0.392 nan 8.370 nan 0.000 0.455 51 M N -0.171 119.429 119.600 -0.000 0.000 2.132 51 M HA -0.086 4.393 4.480 -0.002 0.000 0.263 51 M C 2.108 178.401 176.300 -0.011 0.000 1.065 51 M CA 0.794 56.090 55.300 -0.007 0.000 1.122 51 M CB 0.058 32.659 32.600 0.002 0.000 1.365 51 M HN -0.010 nan 8.290 nan 0.000 0.411 52 I N 0.689 121.258 120.570 -0.002 0.000 2.202 52 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 52 I C 1.815 177.932 176.117 -0.001 0.000 1.091 52 I CA 1.692 62.993 61.300 0.001 0.000 1.368 52 I CB -1.392 36.615 38.000 0.010 0.000 1.058 52 I HN 0.457 nan 8.210 nan 0.000 0.410 53 N N 0.494 119.193 118.700 -0.002 0.000 2.149 53 N HA -0.253 4.486 4.740 -0.002 0.000 0.188 53 N C 1.798 177.302 175.510 -0.011 0.000 1.019 53 N CA 1.035 54.083 53.050 -0.004 0.000 0.857 53 N CB -0.108 38.377 38.487 -0.003 0.000 0.997 53 N HN 0.422 nan 8.380 nan 0.000 0.426 54 E N 0.678 120.868 120.200 -0.017 0.000 2.204 54 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 54 E C 1.316 177.895 176.600 -0.036 0.000 0.989 54 E CA 0.727 57.112 56.400 -0.026 0.000 0.824 54 E CB 0.353 30.035 29.700 -0.029 0.000 0.756 54 E HN 0.157 nan 8.360 nan 0.000 0.477 55 V N 0.464 120.358 119.914 -0.034 0.000 3.565 55 V HA -0.037 4.082 4.120 -0.002 0.000 0.260 55 V C 0.593 176.675 176.094 -0.020 0.000 1.231 55 V CA 0.538 62.813 62.300 -0.041 0.000 1.100 55 V CB 0.343 32.138 31.823 -0.047 0.000 0.807 55 V HN 0.125 nan 8.190 nan 0.000 0.454 56 D N 1.182 121.578 120.400 -0.008 0.000 2.551 56 D HA 0.331 4.970 4.640 -0.002 0.000 0.223 56 D C 1.378 177.676 176.300 -0.003 0.000 1.144 56 D CA 0.570 54.573 54.000 0.004 0.000 1.025 56 D CB 0.905 41.712 40.800 0.010 0.000 1.085 56 D HN 0.223 nan 8.370 nan 0.000 0.506 57 A N 3.275 126.090 122.820 -0.009 0.000 1.940 57 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 57 A C 1.760 179.339 177.584 -0.008 0.000 1.176 57 A CA 1.768 53.797 52.037 -0.015 0.000 0.631 57 A CB -0.302 18.684 19.000 -0.023 0.000 0.814 57 A HN 0.612 nan 8.150 nan 0.000 0.446 58 D N -2.101 118.299 120.400 -0.001 0.000 2.355 58 D HA 0.244 4.883 4.640 -0.002 0.000 0.218 58 D C 1.211 177.513 176.300 0.004 0.000 1.004 58 D CA 0.897 54.898 54.000 0.002 0.000 0.880 58 D CB -0.822 39.981 40.800 0.006 0.000 0.911 58 D HN 0.816 nan 8.370 nan 0.000 0.528 59 G N 1.709 110.512 108.800 0.005 0.000 2.168 59 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.257 59 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.257 59 G C 0.827 175.733 174.900 0.010 0.000 0.997 59 G CA 0.637 45.741 45.100 0.006 0.000 0.708 59 G HN 0.599 nan 8.290 nan 0.000 0.520 60 N N 0.140 118.849 118.700 0.014 0.000 2.461 60 N HA 0.321 5.060 4.740 -0.002 0.000 0.188 60 N C 1.726 177.247 175.510 0.019 0.000 1.134 60 N CA 1.234 54.294 53.050 0.017 0.000 0.878 60 N CB -0.204 38.296 38.487 0.020 0.000 0.972 60 N HN 1.623 nan 8.380 nan 0.000 0.456 61 G N -0.971 107.840 108.800 0.019 0.000 2.213 61 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.226 61 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.226 61 G C 0.131 175.046 174.900 0.025 0.000 0.992 61 G CA 0.442 45.554 45.100 0.019 0.000 0.632 61 G HN 0.868 nan 8.290 nan 0.000 0.511 62 T N -1.656 112.919 114.554 0.034 0.000 2.888 62 T HA 0.743 5.092 4.350 -0.002 0.000 0.288 62 T C -0.242 174.498 174.700 0.067 0.000 1.063 62 T CA -0.260 61.868 62.100 0.047 0.000 1.010 62 T CB 2.621 71.520 68.868 0.052 0.000 1.214 62 T HN 1.440 nan 8.240 nan 0.000 0.533 63 I N 1.368 121.995 120.570 0.095 0.000 2.354 63 I HA 0.595 4.764 4.170 -0.002 0.000 0.292 63 I C -0.911 175.364 176.117 0.262 0.000 0.989 63 I CA -0.674 60.715 61.300 0.148 0.000 1.188 63 I CB 1.091 39.179 38.000 0.147 0.000 1.342 63 I HN 0.864 nan 8.210 nan 0.000 0.457 64 D N 5.183 125.715 120.400 0.220 0.000 2.437 64 D HA 0.130 4.769 4.640 -0.002 0.000 0.259 64 D C 0.629 176.999 176.300 0.117 0.000 1.118 64 D CA -0.488 53.647 54.000 0.226 0.000 1.017 64 D CB 0.566 41.436 40.800 0.117 0.000 1.120 64 D HN 0.512 nan 8.370 nan 0.000 0.541 65 F N 0.646 120.319 119.950 -0.461 0.000 2.102 65 F HA 0.036 4.562 4.527 -0.001 0.000 0.298 65 F C -1.127 174.545 175.800 -0.214 0.000 1.105 65 F CA 0.574 58.124 58.000 -0.751 0.000 1.239 65 F CB -1.521 36.954 39.000 -0.875 0.000 0.991 65 F HN 0.269 nan 8.300 nan 0.000 0.474 66 P HA -0.208 nan 4.420 nan 0.000 0.216 66 P C 1.338 178.529 177.300 -0.181 0.000 1.153 66 P CA 2.334 65.288 63.100 -0.243 0.000 0.858 66 P CB -0.148 31.489 31.700 -0.104 0.000 0.789 67 E N -1.855 118.301 120.200 -0.074 0.000 2.106 67 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 67 E C 1.848 178.425 176.600 -0.039 0.000 0.984 67 E CA 0.702 57.078 56.400 -0.039 0.000 0.806 67 E CB -0.635 29.076 29.700 0.020 0.000 0.750 67 E HN 0.228 nan 8.360 nan 0.000 0.458 68 F N 1.295 121.155 119.950 -0.149 0.000 2.186 68 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 68 F C 1.859 177.471 175.800 -0.313 0.000 1.090 68 F CA 1.018 58.938 58.000 -0.134 0.000 1.307 68 F CB 0.079 39.158 39.000 0.132 0.000 1.019 68 F HN -0.083 nan 8.300 nan 0.000 0.489 69 L N -0.636 120.382 121.223 -0.342 0.000 2.046 69 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 69 L C 2.366 178.993 176.870 -0.405 0.000 1.077 69 L CA 1.788 56.340 54.840 -0.480 0.000 0.747 69 L CB -1.132 40.624 42.059 -0.504 0.000 0.896 69 L HN 0.105 nan 8.230 nan 0.000 0.432 70 T N -0.152 114.228 114.554 -0.289 0.000 2.684 70 T HA -0.272 4.077 4.350 -0.002 0.000 0.267 70 T C 1.894 176.440 174.700 -0.257 0.000 1.036 70 T CA 1.723 63.691 62.100 -0.219 0.000 1.148 70 T CB -0.220 68.556 68.868 -0.153 0.000 0.863 70 T HN 0.240 nan 8.240 nan 0.000 0.436 71 M N 0.261 119.675 119.600 -0.310 0.000 2.132 71 M HA 0.019 4.498 4.480 -0.002 0.000 0.263 71 M C 2.150 178.197 176.300 -0.422 0.000 1.065 71 M CA 1.772 56.876 55.300 -0.327 0.000 1.122 71 M CB -0.753 31.642 32.600 -0.343 0.000 1.365 71 M HN 0.211 nan 8.290 nan 0.000 0.411 72 M N 0.678 119.892 119.600 -0.645 0.000 2.200 72 M HA 0.048 4.527 4.480 -0.002 0.000 0.265 72 M C 2.166 178.139 176.300 -0.545 0.000 1.066 72 M CA 1.798 56.632 55.300 -0.776 0.000 1.127 72 M CB -0.837 30.953 32.600 -1.350 0.000 1.379 72 M HN 0.380 nan 8.290 nan 0.000 0.420 73 A N -0.565 121.997 122.820 -0.431 0.000 1.969 73 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 73 A C 2.309 179.839 177.584 -0.090 0.000 1.169 73 A CA 1.659 53.606 52.037 -0.150 0.000 0.635 73 A CB -0.644 18.302 19.000 -0.089 0.000 0.810 73 A HN 0.518 nan 8.150 nan 0.000 0.445 74 R N -0.107 120.314 120.500 -0.132 0.000 2.057 74 R HA -0.090 4.249 4.340 -0.002 0.000 0.229 74 R C 2.256 178.508 176.300 -0.081 0.000 1.136 74 R CA 1.639 57.684 56.100 -0.092 0.000 0.952 74 R CB -0.318 29.921 30.300 -0.102 0.000 0.848 74 R HN 0.473 nan 8.270 nan 0.000 0.430 75 K N 0.501 120.828 120.400 -0.121 0.000 2.152 75 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 75 K C 2.116 178.696 176.600 -0.034 0.000 1.048 75 K CA 1.702 57.937 56.287 -0.087 0.000 0.933 75 K CB -0.101 32.322 32.500 -0.127 0.000 0.721 75 K HN 0.248 nan 8.250 nan 0.000 0.447 76 M N 0.523 120.113 119.600 -0.016 0.000 2.200 76 M HA -0.154 4.325 4.480 -0.002 0.000 0.265 76 M C 1.548 177.874 176.300 0.042 0.000 1.066 76 M CA 1.569 56.901 55.300 0.054 0.000 1.127 76 M CB 0.089 32.778 32.600 0.148 0.000 1.379 76 M HN -0.007 nan 8.290 nan 0.000 0.420 77 K N 0.112 120.526 120.400 0.023 0.000 2.148 77 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 77 K C 1.363 177.972 176.600 0.015 0.000 1.050 77 K CA 1.461 57.760 56.287 0.019 0.000 0.942 77 K CB -0.102 32.402 32.500 0.007 0.000 0.724 77 K HN 0.366 nan 8.250 nan 0.000 0.446 78 D N -0.015 120.388 120.400 0.006 0.000 2.123 78 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 78 D C 1.811 178.126 176.300 0.025 0.000 0.976 78 D CA 1.201 55.207 54.000 0.010 0.000 0.831 78 D CB -0.268 40.530 40.800 -0.004 0.000 0.974 78 D HN 0.049 nan 8.370 nan 0.000 0.469 79 T N 0.839 115.408 114.554 0.026 0.000 2.777 79 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 79 T C 1.215 175.940 174.700 0.043 0.000 1.040 79 T CA 1.106 63.226 62.100 0.034 0.000 1.141 79 T CB -0.232 68.657 68.868 0.035 0.000 0.868 79 T HN 0.047 nan 8.240 nan 0.000 0.444 80 D N 0.696 121.122 120.400 0.043 0.000 2.149 80 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 80 D C 2.337 178.669 176.300 0.053 0.000 0.990 80 D CA 0.957 54.984 54.000 0.046 0.000 0.839 80 D CB -0.400 40.425 40.800 0.043 0.000 0.948 80 D HN 0.268 nan 8.370 nan 0.000 0.460 81 S N -0.204 115.526 115.700 0.050 0.000 2.357 81 S HA -0.148 4.321 4.470 -0.002 0.000 0.221 81 S C 1.799 176.451 174.600 0.087 0.000 1.031 81 S CA 1.045 59.279 58.200 0.057 0.000 0.982 81 S CB -0.076 63.148 63.200 0.039 0.000 0.853 81 S HN 0.219 nan 8.310 nan 0.000 0.458 82 E N 0.424 120.678 120.200 0.091 0.000 2.118 82 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 82 E C 1.813 178.489 176.600 0.126 0.000 0.992 82 E CA 1.304 57.786 56.400 0.137 0.000 0.804 82 E CB -0.132 29.630 29.700 0.103 0.000 0.741 82 E HN 0.650 nan 8.360 nan 0.000 0.458 83 E N -0.005 120.243 120.200 0.081 0.000 2.208 83 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 83 E C 1.951 178.607 176.600 0.093 0.000 0.988 83 E CA 0.750 57.189 56.400 0.064 0.000 0.828 83 E CB 0.080 29.808 29.700 0.046 0.000 0.763 83 E HN 0.305 nan 8.360 nan 0.000 0.478 84 E N 0.439 120.704 120.200 0.108 0.000 2.076 84 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 84 E C 1.991 178.702 176.600 0.185 0.000 0.979 84 E CA 0.552 57.025 56.400 0.122 0.000 0.807 84 E CB 0.146 29.905 29.700 0.098 0.000 0.761 84 E HN 0.207 nan 8.360 nan 0.000 0.454 85 I N 0.506 121.211 120.570 0.224 0.000 2.315 85 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 85 I C 2.546 178.948 176.117 0.475 0.000 1.117 85 I CA 0.763 62.274 61.300 0.352 0.000 1.404 85 I CB -0.159 38.022 38.000 0.302 0.000 1.071 85 I HN 0.032 nan 8.210 nan 0.000 0.419 86 R N 1.122 121.834 120.500 0.354 0.000 2.075 86 R HA -0.176 4.163 4.340 -0.002 0.000 0.232 86 R C 2.219 178.626 176.300 0.178 0.000 1.126 86 R CA 1.731 57.963 56.100 0.220 0.000 0.963 86 R CB -0.167 30.116 30.300 -0.029 0.000 0.858 86 R HN 0.568 nan 8.270 nan 0.000 0.435 87 E N -0.021 120.271 120.200 0.153 0.000 2.150 87 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 87 E C 1.746 178.446 176.600 0.167 0.000 0.985 87 E CA 1.160 57.635 56.400 0.125 0.000 0.814 87 E CB -0.162 29.595 29.700 0.095 0.000 0.752 87 E HN 0.223 nan 8.360 nan 0.000 0.466 88 A N 0.745 123.711 122.820 0.243 0.000 1.969 88 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 88 A C 1.924 179.654 177.584 0.243 0.000 1.169 88 A CA 0.935 53.167 52.037 0.325 0.000 0.635 88 A CB -0.745 18.523 19.000 0.446 0.000 0.810 88 A HN 0.436 nan 8.150 nan 0.000 0.445 89 F N 0.493 120.381 119.950 -0.104 0.000 2.206 89 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 89 F C 2.373 178.083 175.800 -0.150 0.000 1.090 89 F CA 1.354 59.071 58.000 -0.471 0.000 1.323 89 F CB -0.071 38.694 39.000 -0.393 0.000 1.028 89 F HN 0.081 nan 8.300 nan 0.000 0.492 90 R N -0.300 120.272 120.500 0.120 0.000 2.120 90 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 90 R C 2.063 178.353 176.300 -0.016 0.000 1.123 90 R CA 1.480 57.612 56.100 0.053 0.000 0.975 90 R CB -0.683 29.655 30.300 0.063 0.000 0.866 90 R HN 0.255 nan 8.270 nan 0.000 0.446 91 V N 0.259 120.188 119.914 0.025 0.000 2.453 91 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 91 V C 1.823 177.868 176.094 -0.082 0.000 1.048 91 V CA 1.590 63.884 62.300 -0.010 0.000 1.049 91 V CB -0.469 31.369 31.823 0.027 0.000 0.672 91 V HN 0.126 nan 8.190 nan 0.000 0.457 92 F N 0.493 120.299 119.950 -0.241 0.000 2.186 92 F HA -0.023 4.502 4.527 -0.003 0.000 0.299 92 F C 1.407 177.023 175.800 -0.306 0.000 1.090 92 F CA 1.202 59.038 58.000 -0.273 0.000 1.307 92 F CB -0.183 38.585 39.000 -0.385 0.000 1.019 92 F HN 0.206 nan 8.300 nan 0.000 0.489 93 D N 0.293 120.554 120.400 -0.232 0.000 2.522 93 D HA 0.062 4.701 4.640 -0.002 0.000 0.218 93 D C 1.253 177.486 176.300 -0.112 0.000 1.149 93 D CA 0.036 53.899 54.000 -0.228 0.000 0.981 93 D CB 0.332 40.907 40.800 -0.374 0.000 1.041 93 D HN 0.024 nan 8.370 nan 0.000 0.518 94 K N 1.662 122.001 120.400 -0.101 0.000 2.044 94 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 94 K C 1.132 177.692 176.600 -0.066 0.000 1.049 94 K CA 1.987 58.214 56.287 -0.100 0.000 0.927 94 K CB 0.174 32.589 32.500 -0.141 0.000 0.713 94 K HN 0.423 nan 8.250 nan 0.000 0.443 95 D N -1.813 118.561 120.400 -0.042 0.000 2.339 95 D HA 0.056 4.695 4.640 -0.002 0.000 0.217 95 D C 0.957 177.257 176.300 -0.001 0.000 1.050 95 D CA 0.731 54.720 54.000 -0.018 0.000 0.856 95 D CB 0.181 40.978 40.800 -0.004 0.000 0.922 95 D HN 0.371 nan 8.370 nan 0.000 0.518 96 G N 1.854 110.653 108.800 -0.001 0.000 2.153 96 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.252 96 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.252 96 G C 0.761 175.675 174.900 0.023 0.000 0.994 96 G CA 0.479 45.585 45.100 0.009 0.000 0.698 96 G HN 0.581 nan 8.290 nan 0.000 0.521 97 N N 0.661 119.392 118.700 0.051 0.000 2.515 97 N HA 0.304 5.043 4.740 -0.002 0.000 0.191 97 N C 1.650 177.158 175.510 -0.002 0.000 1.182 97 N CA 0.927 54.027 53.050 0.083 0.000 0.879 97 N CB -0.493 38.099 38.487 0.175 0.000 0.984 97 N HN 1.698 nan 8.380 nan 0.000 0.453 98 G N -1.149 107.615 108.800 -0.060 0.000 2.148 98 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 98 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 98 G C -0.700 173.940 174.900 -0.433 0.000 0.981 98 G CA 0.492 45.438 45.100 -0.256 0.000 0.670 98 G HN 0.507 nan 8.290 nan 0.000 0.528 99 Y N -0.979 119.462 120.300 0.235 0.000 2.470 99 Y HA 0.594 5.143 4.550 -0.002 0.000 0.341 99 Y C 0.503 176.442 175.900 0.064 0.000 1.021 99 Y CA -1.317 56.907 58.100 0.206 0.000 1.025 99 Y CB 1.428 39.960 38.460 0.119 0.000 1.266 99 Y HN 0.078 nan 8.280 nan 0.000 0.448 100 I N 3.465 124.130 120.570 0.158 0.000 2.337 100 I HA 0.242 4.411 4.170 -0.002 0.000 0.291 100 I C 0.348 176.527 176.117 0.102 0.000 1.046 100 I CA -0.251 61.058 61.300 0.014 0.000 1.324 100 I CB 0.822 38.770 38.000 -0.086 0.000 1.409 100 I HN 0.667 nan 8.210 nan 0.000 0.494 101 S N 4.956 120.704 115.700 0.081 0.000 2.693 101 S HA 0.515 4.984 4.470 -0.002 0.000 0.276 101 S C 1.153 175.797 174.600 0.073 0.000 1.192 101 S CA -0.186 58.058 58.200 0.074 0.000 0.994 101 S CB 1.846 65.080 63.200 0.057 0.000 1.012 101 S HN 0.681 nan 8.310 nan 0.000 0.550 102 A N 1.131 123.988 122.820 0.061 0.000 1.933 102 A HA 0.171 4.490 4.320 -0.002 0.000 0.218 102 A C 2.295 179.917 177.584 0.064 0.000 1.175 102 A CA 1.745 53.819 52.037 0.062 0.000 0.628 102 A CB -1.583 17.445 19.000 0.046 0.000 0.814 102 A HN 1.339 nan 8.150 nan 0.000 0.444 103 A N -0.373 122.482 122.820 0.059 0.000 1.968 103 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 103 A C 1.879 179.516 177.584 0.088 0.000 1.169 103 A CA 1.345 53.424 52.037 0.069 0.000 0.638 103 A CB -0.343 18.694 19.000 0.062 0.000 0.812 103 A HN 0.628 nan 8.150 nan 0.000 0.446 104 E N -0.611 119.628 120.200 0.064 0.000 2.072 104 E HA -0.143 4.206 4.350 -0.002 0.000 0.190 104 E C 1.918 178.561 176.600 0.070 0.000 0.982 104 E CA 1.051 57.476 56.400 0.043 0.000 0.803 104 E CB -0.244 29.462 29.700 0.010 0.000 0.755 104 E HN 0.470 nan 8.360 nan 0.000 0.453 105 L N 1.566 122.857 121.223 0.113 0.000 2.012 105 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 105 L C 2.385 179.313 176.870 0.097 0.000 1.073 105 L CA 1.797 56.732 54.840 0.158 0.000 0.748 105 L CB -0.314 41.855 42.059 0.182 0.000 0.891 105 L HN -0.063 nan 8.230 nan 0.000 0.431 106 R N -1.784 118.766 120.500 0.083 0.000 2.081 106 R HA -0.239 4.100 4.340 -0.002 0.000 0.235 106 R C 2.418 178.739 176.300 0.035 0.000 1.131 106 R CA 1.856 57.986 56.100 0.050 0.000 0.960 106 R CB -0.412 29.910 30.300 0.037 0.000 0.856 106 R HN 0.587 nan 8.270 nan 0.000 0.436 107 H N -0.806 118.248 119.070 -0.028 0.000 2.353 107 H HA -0.067 4.488 4.556 -0.002 0.000 0.300 107 H C 1.950 177.229 175.328 -0.082 0.000 1.090 107 H CA 1.686 57.706 56.048 -0.047 0.000 1.327 107 H CB 0.234 29.969 29.762 -0.046 0.000 1.383 107 H HN 0.001 nan 8.280 nan 0.000 0.508 108 V N 0.160 120.097 119.914 0.039 0.000 2.307 108 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 108 V C 2.254 178.280 176.094 -0.112 0.000 1.045 108 V CA 1.493 63.715 62.300 -0.130 0.000 1.024 108 V CB -0.296 31.266 31.823 -0.435 0.000 0.651 108 V HN 0.495 nan 8.190 nan 0.000 0.449 109 M N -0.524 119.041 119.600 -0.058 0.000 2.149 109 M HA -0.148 4.331 4.480 -0.002 0.000 0.261 109 M C 2.203 178.486 176.300 -0.029 0.000 1.064 109 M CA 1.922 57.209 55.300 -0.022 0.000 1.102 109 M CB -1.785 30.827 32.600 0.019 0.000 1.369 109 M HN 0.354 nan 8.290 nan 0.000 0.408 110 T N 0.340 114.868 114.554 -0.043 0.000 2.812 110 T HA -0.073 4.276 4.350 -0.002 0.000 0.264 110 T C 1.645 176.306 174.700 -0.063 0.000 1.042 110 T CA 1.407 63.467 62.100 -0.067 0.000 1.140 110 T CB -0.274 68.520 68.868 -0.124 0.000 0.870 110 T HN 0.379 nan 8.240 nan 0.000 0.445 111 N N 0.915 119.586 118.700 -0.049 0.000 2.309 111 N HA 0.033 4.772 4.740 -0.002 0.000 0.182 111 N C 1.658 177.154 175.510 -0.024 0.000 1.018 111 N CA 0.412 53.449 53.050 -0.021 0.000 0.876 111 N CB -0.202 38.305 38.487 0.033 0.000 0.972 111 N HN 0.293 nan 8.380 nan 0.000 0.434 112 L N -1.555 119.649 121.223 -0.032 0.000 2.156 112 L HA 0.120 4.459 4.340 -0.002 0.000 0.208 112 L C 1.324 178.184 176.870 -0.017 0.000 1.095 112 L CA 1.469 56.294 54.840 -0.025 0.000 0.770 112 L CB -0.007 42.035 42.059 -0.029 0.000 0.914 112 L HN 0.283 nan 8.230 nan 0.000 0.439 113 G N -0.783 108.005 108.800 -0.021 0.000 2.796 113 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.198 113 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.198 113 G C 0.297 175.188 174.900 -0.015 0.000 1.062 113 G CA 0.118 45.208 45.100 -0.017 0.000 0.752 113 G HN 0.452 nan 8.290 nan 0.000 0.487 117 T N -4.080 110.477 114.554 0.005 0.000 2.816 117 T HA 0.197 4.546 4.350 -0.002 0.000 0.282 117 T C 0.566 175.272 174.700 0.010 0.000 0.993 117 T CA -0.503 61.600 62.100 0.005 0.000 0.994 117 T CB 1.127 69.998 68.868 0.004 0.000 1.025 117 T HN 0.566 nan 8.240 nan 0.000 0.529 118 D N 0.283 120.688 120.400 0.009 0.000 2.116 118 D HA -0.134 4.505 4.640 -0.002 0.000 0.193 118 D C 1.855 178.165 176.300 0.016 0.000 0.998 118 D CA 1.706 55.715 54.000 0.014 0.000 0.836 118 D CB -0.364 40.443 40.800 0.012 0.000 0.951 118 D HN 0.854 nan 8.370 nan 0.000 0.449 119 E N 0.994 121.202 120.200 0.012 0.000 2.049 119 E HA -0.219 4.130 4.350 -0.002 0.000 0.198 119 E C 1.857 178.467 176.600 0.016 0.000 1.007 119 E CA 1.584 57.991 56.400 0.012 0.000 0.809 119 E CB -0.035 29.671 29.700 0.009 0.000 0.749 119 E HN 0.364 nan 8.360 nan 0.000 0.450 120 E N -0.687 119.523 120.200 0.016 0.000 2.072 120 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 120 E C 2.220 178.836 176.600 0.027 0.000 0.985 120 E CA 1.240 57.652 56.400 0.019 0.000 0.801 120 E CB 0.010 29.720 29.700 0.018 0.000 0.750 120 E HN 0.133 nan 8.360 nan 0.000 0.452 121 V N 2.138 122.070 119.914 0.031 0.000 2.343 121 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 121 V C 1.584 177.704 176.094 0.043 0.000 1.051 121 V CA 1.962 64.288 62.300 0.043 0.000 1.036 121 V CB -0.469 31.381 31.823 0.045 0.000 0.654 121 V HN 0.197 nan 8.190 nan 0.000 0.451 122 D N -0.081 120.339 120.400 0.033 0.000 2.149 122 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 122 D C 2.195 178.512 176.300 0.028 0.000 0.990 122 D CA 1.259 55.277 54.000 0.030 0.000 0.839 122 D CB -0.199 40.614 40.800 0.022 0.000 0.948 122 D HN 0.555 nan 8.370 nan 0.000 0.460 123 E N -0.182 120.033 120.200 0.025 0.000 2.077 123 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 123 E C 2.169 178.785 176.600 0.027 0.000 0.989 123 E CA 0.675 57.089 56.400 0.022 0.000 0.800 123 E CB -0.084 29.627 29.700 0.018 0.000 0.746 123 E HN 0.307 nan 8.360 nan 0.000 0.452 124 M N 0.154 119.775 119.600 0.035 0.000 2.229 124 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 124 M C 2.014 178.342 176.300 0.047 0.000 1.063 124 M CA 0.872 56.197 55.300 0.041 0.000 1.114 124 M CB 0.022 32.656 32.600 0.057 0.000 1.387 124 M HN 0.122 nan 8.290 nan 0.000 0.420 125 I N -0.235 120.366 120.570 0.051 0.000 2.333 125 I HA -0.155 4.014 4.170 -0.002 0.000 0.246 125 I C 2.381 178.525 176.117 0.046 0.000 1.106 125 I CA 1.340 62.675 61.300 0.059 0.000 1.411 125 I CB -1.045 36.990 38.000 0.059 0.000 1.082 125 I HN 0.281 nan 8.210 nan 0.000 0.420 126 R N 0.526 121.046 120.500 0.034 0.000 2.091 126 R HA -0.204 4.135 4.340 -0.002 0.000 0.238 126 R C 2.148 178.461 176.300 0.022 0.000 1.136 126 R CA 1.463 57.578 56.100 0.025 0.000 0.959 126 R CB -0.204 30.107 30.300 0.019 0.000 0.856 126 R HN 0.403 nan 8.270 nan 0.000 0.437 127 E N -0.326 119.886 120.200 0.020 0.000 2.118 127 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 127 E C 1.542 178.150 176.600 0.012 0.000 0.992 127 E CA 1.346 57.754 56.400 0.013 0.000 0.804 127 E CB 0.035 29.741 29.700 0.009 0.000 0.741 127 E HN 0.378 nan 8.360 nan 0.000 0.458 128 A N 0.375 123.209 122.820 0.024 0.000 2.195 128 A HA -0.029 4.290 4.320 -0.002 0.000 0.210 128 A C 0.738 178.349 177.584 0.044 0.000 1.165 128 A CA 0.073 52.127 52.037 0.028 0.000 0.806 128 A CB 0.329 19.355 19.000 0.043 0.000 0.847 128 A HN 0.046 nan 8.150 nan 0.000 0.482 129 D N 0.421 120.848 120.400 0.045 0.000 2.558 129 D HA 0.318 4.957 4.640 -0.002 0.000 0.221 129 D C 0.949 177.271 176.300 0.035 0.000 1.143 129 D CA -0.190 53.840 54.000 0.050 0.000 1.010 129 D CB -0.383 40.443 40.800 0.043 0.000 1.068 129 D HN 0.369 nan 8.370 nan 0.000 0.511 130 I N 1.020 121.611 120.570 0.035 0.000 2.226 130 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 130 I C 1.822 177.953 176.117 0.023 0.000 1.100 130 I CA 1.091 62.405 61.300 0.023 0.000 1.374 130 I CB -0.012 37.999 38.000 0.019 0.000 1.057 130 I HN 0.316 nan 8.210 nan 0.000 0.413 131 D N 0.520 120.939 120.400 0.032 0.000 2.339 131 D HA 0.046 4.685 4.640 -0.002 0.000 0.217 131 D C 1.506 177.817 176.300 0.018 0.000 1.050 131 D CA 0.612 54.628 54.000 0.027 0.000 0.856 131 D CB -0.084 40.739 40.800 0.038 0.000 0.922 131 D HN 0.344 nan 8.370 nan 0.000 0.518 132 G N 2.219 111.030 108.800 0.018 0.000 2.179 132 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 132 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 132 G C 0.441 175.340 174.900 -0.002 0.000 1.010 132 G CA 0.537 45.643 45.100 0.009 0.000 0.736 132 G HN 0.570 nan 8.290 nan 0.000 0.513 133 D N -0.151 120.245 120.400 -0.007 0.000 2.323 133 D HA 0.342 4.981 4.640 -0.002 0.000 0.239 133 D C 1.758 178.027 176.300 -0.051 0.000 1.129 133 D CA 0.300 54.275 54.000 -0.041 0.000 0.865 133 D CB -0.752 40.001 40.800 -0.078 0.000 0.913 133 D HN 1.495 nan 8.370 nan 0.000 0.517 134 G N -0.321 108.468 108.800 -0.019 0.000 2.180 134 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.263 134 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.263 134 G C 0.117 175.019 174.900 0.004 0.000 0.989 134 G CA 0.750 45.845 45.100 -0.009 0.000 0.692 134 G HN 0.546 nan 8.290 nan 0.000 0.526 135 Q N -2.085 117.726 119.800 0.018 0.000 2.626 135 Q HA 0.621 4.960 4.340 -0.002 0.000 0.300 135 Q C -1.231 174.861 176.000 0.153 0.000 0.988 135 Q CA -0.975 54.873 55.803 0.075 0.000 0.761 135 Q CB 2.427 31.195 28.738 0.050 0.000 1.494 135 Q HN 0.243 nan 8.270 nan 0.000 0.439 136 V N 2.829 122.881 119.914 0.229 0.000 2.350 136 V HA 0.236 4.355 4.120 -0.002 0.000 0.285 136 V C -0.338 176.005 176.094 0.416 0.000 1.014 136 V CA -0.774 61.686 62.300 0.267 0.000 0.831 136 V CB 0.896 32.852 31.823 0.222 0.000 1.000 136 V HN 0.739 nan 8.190 nan 0.000 0.433 137 N N 3.441 122.368 118.700 0.378 0.000 2.405 137 N HA 0.103 4.842 4.740 -0.002 0.000 0.269 137 N C 0.918 176.531 175.510 0.172 0.000 1.249 137 N CA -0.520 52.716 53.050 0.309 0.000 0.974 137 N CB 0.460 39.090 38.487 0.238 0.000 1.204 137 N HN 0.441 nan 8.380 nan 0.000 0.565 138 Y N -0.637 119.439 120.300 -0.373 0.000 2.181 138 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 138 Y C 2.313 178.142 175.900 -0.118 0.000 1.146 138 Y CA 2.357 60.099 58.100 -0.597 0.000 1.164 138 Y CB -0.182 37.828 38.460 -0.750 0.000 0.982 138 Y HN 0.841 nan 8.280 nan 0.000 0.515 139 E N -0.079 120.059 120.200 -0.103 0.000 2.106 139 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 139 E C 1.869 178.410 176.600 -0.098 0.000 0.984 139 E CA 1.505 57.829 56.400 -0.128 0.000 0.806 139 E CB -0.197 29.495 29.700 -0.014 0.000 0.750 139 E HN 0.677 nan 8.360 nan 0.000 0.458 140 E N -0.190 120.010 120.200 -0.001 0.000 2.077 140 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 140 E C 1.829 178.449 176.600 0.034 0.000 0.989 140 E CA 1.164 57.584 56.400 0.034 0.000 0.800 140 E CB -0.255 29.506 29.700 0.101 0.000 0.746 140 E HN 0.324 nan 8.360 nan 0.000 0.452 141 F N 1.538 121.433 119.950 -0.092 0.000 2.134 141 F HA -0.216 4.312 4.527 0.002 0.000 0.299 141 F C 2.277 177.958 175.800 -0.198 0.000 1.097 141 F CA 1.455 59.399 58.000 -0.094 0.000 1.264 141 F CB -0.310 38.737 39.000 0.080 0.000 1.001 141 F HN -0.078 nan 8.300 nan 0.000 0.479 142 V N -0.602 119.165 119.914 -0.244 0.000 2.343 142 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 142 V C 2.174 178.121 176.094 -0.245 0.000 1.051 142 V CA 2.217 64.319 62.300 -0.329 0.000 1.036 142 V CB -1.432 30.151 31.823 -0.400 0.000 0.654 142 V HN 0.565 nan 8.190 nan 0.000 0.451 143 Q N -0.627 119.066 119.800 -0.177 0.000 2.050 143 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 143 Q C 2.227 178.147 176.000 -0.135 0.000 0.980 143 Q CA 2.395 58.123 55.803 -0.126 0.000 0.840 143 Q CB -0.341 28.349 28.738 -0.080 0.000 0.898 143 Q HN 0.626 nan 8.270 nan 0.000 0.424 144 M N -0.214 119.295 119.600 -0.152 0.000 2.267 144 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 144 M C 1.403 177.580 176.300 -0.205 0.000 1.063 144 M CA 1.413 56.619 55.300 -0.157 0.000 1.090 144 M CB 0.017 32.525 32.600 -0.154 0.000 1.392 144 M HN 0.319 nan 8.290 nan 0.000 0.422 145 M N -1.943 117.484 119.600 -0.288 0.000 2.476 145 M HA -0.026 4.453 4.480 -0.002 0.000 0.262 145 M C 1.401 177.607 176.300 -0.155 0.000 1.079 145 M CA 1.110 56.258 55.300 -0.254 0.000 1.104 145 M CB -1.615 30.798 32.600 -0.312 0.000 1.409 145 M HN 0.206 nan 8.290 nan 0.000 0.467 146 T N 0.318 114.792 114.554 -0.133 0.000 3.348 146 T HA 0.438 4.787 4.350 -0.002 0.000 0.233 146 T C 1.661 176.318 174.700 -0.071 0.000 0.960 146 T CA 1.176 63.221 62.100 -0.092 0.000 1.343 146 T CB -0.206 68.611 68.868 -0.085 0.000 1.068 146 T HN 0.329 nan 8.240 nan 0.000 0.410 147 A N 1.334 124.114 122.820 -0.067 0.000 2.654 147 A HA -0.332 3.987 4.320 -0.002 0.000 0.231 147 A C 0.833 178.394 177.584 -0.038 0.000 0.393 147 A CA 2.809 54.816 52.037 -0.049 0.000 1.102 147 A CB -1.387 17.585 19.000 -0.048 0.000 1.409 147 A HN 0.685 nan 8.150 nan 0.000 0.686 148 K N 0.000 120.378 120.400 -0.037 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 148 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 148 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543