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 2c9s_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 T N 2.010 116.595 114.554 0.051 0.000 2.882 2 T HA 0.623 4.969 4.350 -0.006 0.000 0.287 2 T C -0.505 174.240 174.700 0.074 0.000 0.992 2 T CA 0.013 62.143 62.100 0.050 0.000 1.076 2 T CB 1.280 70.170 68.868 0.037 0.000 0.961 2 T HN 0.426 nan 8.240 nan 0.000 0.490 3 K N 0.784 121.227 120.400 0.071 0.000 2.469 3 K HA 0.803 5.119 4.320 -0.006 0.000 0.254 3 K C -1.019 175.627 176.600 0.077 0.000 0.939 3 K CA -0.860 55.485 56.287 0.097 0.000 0.812 3 K CB 2.520 35.079 32.500 0.098 0.000 1.301 3 K HN 0.699 nan 8.250 nan 0.000 0.433 4 A N 1.061 123.954 122.820 0.122 0.000 2.566 4 A HA 0.868 5.184 4.320 -0.006 0.000 0.292 4 A C -1.681 176.023 177.584 0.201 0.000 1.112 4 A CA -0.750 51.347 52.037 0.099 0.000 0.707 4 A CB 2.014 20.990 19.000 -0.041 0.000 1.302 4 A HN 0.399 nan 8.150 nan 0.000 0.409 5 V N -0.840 119.165 119.914 0.150 0.000 3.087 5 V HA 0.703 4.819 4.120 -0.006 0.000 0.306 5 V C -1.510 174.656 176.094 0.119 0.000 1.187 5 V CA -0.225 62.146 62.300 0.117 0.000 0.999 5 V CB 1.906 33.731 31.823 0.005 0.000 1.049 5 V HN 1.758 nan 8.190 nan 0.000 0.431 6 C N 4.866 124.227 119.300 0.102 0.000 2.642 6 C HA 0.748 5.204 4.460 -0.006 0.000 0.344 6 C C -0.975 174.028 174.990 0.022 0.000 1.110 6 C CA -0.348 58.718 59.018 0.081 0.000 1.298 6 C CB 0.877 28.720 27.740 0.172 0.000 1.827 6 C HN 0.811 nan 8.230 nan 0.000 0.467 7 V N 7.299 127.216 119.914 0.006 0.000 2.383 7 V HA 0.374 4.490 4.120 -0.006 0.000 0.275 7 V C 0.101 176.195 176.094 -0.001 0.000 1.036 7 V CA -0.186 62.110 62.300 -0.007 0.000 0.889 7 V CB 1.233 33.049 31.823 -0.012 0.000 0.985 7 V HN 0.737 nan 8.190 nan 0.000 0.459 8 L N 5.783 127.007 121.223 0.001 0.000 2.276 8 L HA 0.556 4.893 4.340 -0.006 0.000 0.286 8 L C 0.174 177.035 176.870 -0.014 0.000 1.061 8 L CA -0.097 54.743 54.840 0.000 0.000 0.807 8 L CB 0.916 42.987 42.059 0.019 0.000 1.177 8 L HN 0.535 nan 8.230 nan 0.000 0.429 9 K N 2.185 122.572 120.400 -0.021 0.000 2.507 9 K HA 0.723 5.039 4.320 -0.006 0.000 0.251 9 K C -0.689 175.893 176.600 -0.031 0.000 0.943 9 K CA -0.457 55.815 56.287 -0.025 0.000 0.794 9 K CB 2.424 34.911 32.500 -0.021 0.000 1.188 9 K HN 0.769 nan 8.250 nan 0.000 0.428 10 G N 1.799 110.579 108.800 -0.033 0.000 2.682 10 G HA2 0.259 4.215 3.960 -0.006 0.000 0.290 10 G HA3 0.259 4.215 3.960 -0.006 0.000 0.290 10 G C -1.368 173.514 174.900 -0.029 0.000 1.425 10 G CA -0.644 44.435 45.100 -0.035 0.000 0.807 10 G HN 0.459 nan 8.290 nan 0.000 0.482 11 D N -0.273 120.111 120.400 -0.025 0.000 2.423 11 D HA 0.447 5.083 4.640 -0.006 0.000 0.238 11 D C 0.979 177.266 176.300 -0.021 0.000 1.142 11 D CA 1.789 55.778 54.000 -0.019 0.000 0.884 11 D CB 1.021 41.812 40.800 -0.014 0.000 1.199 11 D HN 1.375 nan 8.370 nan 0.000 0.438 12 G N 2.423 111.213 108.800 -0.017 0.000 2.884 12 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.261 12 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.261 12 G C -2.567 172.319 174.900 -0.024 0.000 1.025 12 G CA -1.064 44.026 45.100 -0.018 0.000 1.228 12 G HN 0.363 nan 8.290 nan 0.000 0.558 13 P HA 0.167 nan 4.420 nan 0.000 0.255 13 P C 0.522 177.802 177.300 -0.033 0.000 1.173 13 P CA 0.260 63.346 63.100 -0.023 0.000 0.780 13 P CB 0.853 32.541 31.700 -0.019 0.000 0.758 14 V N 5.638 125.528 119.914 -0.040 0.000 2.408 14 V HA 0.176 4.292 4.120 -0.006 0.000 0.267 14 V C 0.650 176.718 176.094 -0.044 0.000 1.047 14 V CA 0.400 62.667 62.300 -0.055 0.000 0.937 14 V CB 0.131 31.911 31.823 -0.072 0.000 0.999 14 V HN 0.540 nan 8.190 nan 0.000 0.472 15 Q N 2.526 122.301 119.800 -0.042 0.000 2.345 15 Q HA 0.736 5.072 4.340 -0.006 0.000 0.275 15 Q C -0.383 175.597 176.000 -0.033 0.000 1.063 15 Q CA -0.401 55.383 55.803 -0.032 0.000 0.819 15 Q CB 2.624 31.347 28.738 -0.026 0.000 1.356 15 Q HN 0.899 nan 8.270 nan 0.000 0.418 16 G N 1.895 110.680 108.800 -0.026 0.000 2.692 16 G HA2 0.662 4.618 3.960 -0.006 0.000 0.291 16 G HA3 0.662 4.618 3.960 -0.006 0.000 0.291 16 G C -1.623 173.258 174.900 -0.032 0.000 1.423 16 G CA -0.384 44.700 45.100 -0.028 0.000 0.843 16 G HN 0.424 nan 8.290 nan 0.000 0.486 17 I N 1.367 121.904 120.570 -0.054 0.000 2.447 17 I HA 0.438 4.604 4.170 -0.006 0.000 0.287 17 I C -0.932 175.087 176.117 -0.163 0.000 1.023 17 I CA -0.714 60.531 61.300 -0.093 0.000 1.083 17 I CB 1.635 39.573 38.000 -0.103 0.000 1.245 17 I HN 0.208 nan 8.210 nan 0.000 0.434 18 I N 5.729 126.187 120.570 -0.186 0.000 2.466 18 I HA 0.375 4.541 4.170 -0.006 0.000 0.289 18 I C -0.186 175.635 176.117 -0.493 0.000 1.026 18 I CA -0.554 60.552 61.300 -0.324 0.000 1.078 18 I CB 1.875 39.774 38.000 -0.168 0.000 1.249 18 I HN 0.470 nan 8.210 nan 0.000 0.429 19 N N 5.929 124.124 118.700 -0.843 0.000 2.443 19 N HA 0.588 5.324 4.740 -0.006 0.000 0.295 19 N C -1.265 173.781 175.510 -0.773 0.000 1.076 19 N CA -0.302 52.250 53.050 -0.831 0.000 0.919 19 N CB 2.231 39.801 38.487 -1.527 0.000 1.176 19 N HN 0.234 nan 8.380 nan 0.000 0.487 20 F N 0.473 120.329 119.950 -0.157 0.000 2.507 20 F HA 0.376 4.899 4.527 -0.007 0.000 0.325 20 F C 0.167 175.998 175.800 0.051 0.000 1.116 20 F CA -0.752 57.238 58.000 -0.017 0.000 0.930 20 F CB 1.745 40.738 39.000 -0.012 0.000 1.146 20 F HN 0.245 nan 8.300 nan 0.000 0.447 21 E N 2.181 122.542 120.200 0.268 0.000 2.275 21 E HA 0.400 4.746 4.350 -0.006 0.000 0.270 21 E C -1.495 175.210 176.600 0.175 0.000 0.882 21 E CA -1.105 55.424 56.400 0.216 0.000 0.758 21 E CB 2.905 32.745 29.700 0.235 0.000 1.195 21 E HN 0.548 nan 8.360 nan 0.000 0.419 22 Q N 2.689 122.568 119.800 0.132 0.000 2.303 22 Q HA 0.223 4.560 4.340 -0.006 0.000 0.267 22 Q C -0.127 175.918 176.000 0.076 0.000 1.011 22 Q CA -0.406 55.458 55.803 0.101 0.000 0.740 22 Q CB 1.132 29.923 28.738 0.089 0.000 1.250 22 Q HN 0.481 nan 8.270 nan 0.000 0.458 23 K N 1.516 121.956 120.400 0.066 0.000 2.155 23 K HA -0.055 4.261 4.320 -0.006 0.000 0.203 23 K C 0.292 176.916 176.600 0.039 0.000 1.052 23 K CA 1.059 57.377 56.287 0.051 0.000 0.948 23 K CB 0.319 32.845 32.500 0.044 0.000 0.728 23 K HN 0.599 nan 8.250 nan 0.000 0.448 24 E N -0.637 119.585 120.200 0.036 0.000 2.413 24 E HA 0.083 4.430 4.350 -0.006 0.000 0.277 24 E C 0.008 176.623 176.600 0.025 0.000 0.958 24 E CA -0.368 56.047 56.400 0.026 0.000 0.779 24 E CB 1.447 31.159 29.700 0.020 0.000 1.278 24 E HN -0.051 nan 8.360 nan 0.000 0.456 25 S N 1.036 116.745 115.700 0.016 0.000 2.447 25 S HA -0.210 4.257 4.470 -0.006 0.000 0.233 25 S C 0.984 175.585 174.600 0.001 0.000 1.006 25 S CA 1.412 59.618 58.200 0.009 0.000 0.957 25 S CB -0.913 62.288 63.200 0.001 0.000 0.773 25 S HN 0.681 nan 8.310 nan 0.000 0.507 26 N N 0.577 119.278 118.700 0.002 0.000 2.313 26 N HA 0.352 5.088 4.740 -0.006 0.000 0.207 26 N C 0.525 176.041 175.510 0.010 0.000 1.141 26 N CA -0.009 53.040 53.050 -0.003 0.000 0.830 26 N CB 0.246 38.730 38.487 -0.005 0.000 1.008 26 N HN 0.398 nan 8.380 nan 0.000 0.481 27 G N 0.609 109.422 108.800 0.022 0.000 2.644 27 G HA2 0.519 4.475 3.960 -0.006 0.000 0.307 27 G HA3 0.519 4.475 3.960 -0.006 0.000 0.307 27 G C -2.781 172.148 174.900 0.047 0.000 1.250 27 G CA -1.733 43.387 45.100 0.032 0.000 0.996 27 G HN -0.015 nan 8.290 nan 0.000 0.489 28 P HA 0.299 nan 4.420 nan 0.000 0.274 28 P C -0.561 176.796 177.300 0.095 0.000 1.246 28 P CA -0.311 62.833 63.100 0.074 0.000 0.795 28 P CB 1.441 33.183 31.700 0.069 0.000 1.006 29 V N 1.875 121.863 119.914 0.123 0.000 2.370 29 V HA 0.251 4.367 4.120 -0.006 0.000 0.279 29 V C 0.743 176.941 176.094 0.174 0.000 1.029 29 V CA -0.601 61.798 62.300 0.164 0.000 0.870 29 V CB 0.873 32.821 31.823 0.208 0.000 0.984 29 V HN 0.498 nan 8.190 nan 0.000 0.451 30 K N 3.911 124.418 120.400 0.178 0.000 2.276 30 K HA 0.545 4.861 4.320 -0.006 0.000 0.283 30 K C -1.146 175.571 176.600 0.196 0.000 1.044 30 K CA -0.332 56.067 56.287 0.187 0.000 0.944 30 K CB 1.207 33.825 32.500 0.196 0.000 1.012 30 K HN 0.516 nan 8.250 nan 0.000 0.472 31 V N 6.695 126.689 119.914 0.134 0.000 2.378 31 V HA 0.493 4.610 4.120 -0.006 0.000 0.288 31 V C -0.657 175.475 176.094 0.064 0.000 1.016 31 V CA -0.761 61.499 62.300 -0.067 0.000 0.840 31 V CB 0.671 32.465 31.823 -0.048 0.000 0.994 31 V HN 0.808 nan 8.190 nan 0.000 0.431 32 W N 3.622 124.821 121.300 -0.169 0.000 3.107 32 W HA 0.913 5.569 4.660 -0.006 0.000 0.331 32 W C -0.115 176.338 176.519 -0.110 0.000 1.204 32 W CA -0.497 56.784 57.345 -0.106 0.000 1.184 32 W CB 1.568 30.989 29.460 -0.065 0.000 1.421 32 W HN 0.933 nan 8.180 nan 0.000 0.544 33 G N 0.647 109.506 108.800 0.098 0.000 2.398 33 G HA2 0.376 4.332 3.960 -0.006 0.000 0.251 33 G HA3 0.376 4.332 3.960 -0.006 0.000 0.251 33 G C -1.882 173.029 174.900 0.018 0.000 1.277 33 G CA -0.169 44.918 45.100 -0.022 0.000 0.927 33 G HN 0.804 nan 8.290 nan 0.000 0.477 34 S N -1.197 114.486 115.700 -0.029 0.000 2.541 34 S HA 0.775 5.242 4.470 -0.006 0.000 0.271 34 S C -1.420 173.150 174.600 -0.051 0.000 1.133 34 S CA -0.614 57.569 58.200 -0.029 0.000 0.876 34 S CB 1.225 64.427 63.200 0.004 0.000 1.105 34 S HN 0.791 nan 8.310 nan 0.000 0.470 35 I N 3.761 124.292 120.570 -0.065 0.000 2.499 35 I HA 0.472 4.638 4.170 -0.006 0.000 0.288 35 I C -0.359 175.715 176.117 -0.071 0.000 1.048 35 I CA -0.739 60.519 61.300 -0.070 0.000 1.062 35 I CB 2.102 40.046 38.000 -0.094 0.000 1.238 35 I HN 0.602 nan 8.210 nan 0.000 0.426 36 K N 3.373 123.738 120.400 -0.060 0.000 2.295 36 K HA 0.846 5.162 4.320 -0.006 0.000 0.239 36 K C 0.555 177.116 176.600 -0.065 0.000 0.991 36 K CA -0.407 55.847 56.287 -0.055 0.000 0.845 36 K CB 1.949 34.428 32.500 -0.035 0.000 1.197 36 K HN 0.752 nan 8.250 nan 0.000 0.441 37 G N 0.411 109.177 108.800 -0.057 0.000 2.132 37 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.234 37 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.234 37 G C -0.337 174.514 174.900 -0.081 0.000 0.989 37 G CA 0.140 45.207 45.100 -0.056 0.000 0.676 37 G HN 0.374 nan 8.290 nan 0.000 0.522 38 L N 1.257 122.411 121.223 -0.115 0.000 2.360 38 L HA 0.626 4.962 4.340 -0.006 0.000 0.271 38 L C 1.498 178.343 176.870 -0.042 0.000 1.057 38 L CA -0.403 54.319 54.840 -0.197 0.000 0.803 38 L CB 1.353 43.181 42.059 -0.384 0.000 1.207 38 L HN 0.348 nan 8.230 nan 0.000 0.445 39 T N -1.809 112.782 114.554 0.061 0.000 2.918 39 T HA 0.065 4.411 4.350 -0.006 0.000 0.302 39 T C 0.138 174.975 174.700 0.228 0.000 1.045 39 T CA -0.745 61.443 62.100 0.146 0.000 1.114 39 T CB 0.980 69.945 68.868 0.162 0.000 0.965 39 T HN 0.540 nan 8.240 nan 0.000 0.540 40 E N 1.257 121.527 120.200 0.116 0.000 2.465 40 E HA 0.374 4.721 4.350 -0.006 0.000 0.260 40 E C 0.711 177.356 176.600 0.075 0.000 0.980 40 E CA 1.330 57.782 56.400 0.088 0.000 0.927 40 E CB -0.166 29.560 29.700 0.043 0.000 0.934 40 E HN 1.087 nan 8.360 nan 0.000 0.459 41 G N 2.902 111.738 108.800 0.061 0.000 2.298 41 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.309 41 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.309 41 G C -1.069 173.791 174.900 -0.066 0.000 1.279 41 G CA -0.638 44.447 45.100 -0.026 0.000 1.042 41 G HN 0.488 nan 8.290 nan 0.000 0.480 42 L N 1.378 122.494 121.223 -0.177 0.000 2.326 42 L HA 0.571 4.907 4.340 -0.006 0.000 0.278 42 L C -0.089 176.530 176.870 -0.418 0.000 1.092 42 L CA -0.721 54.020 54.840 -0.166 0.000 0.810 42 L CB 1.180 43.187 42.059 -0.087 0.000 1.153 42 L HN 0.528 nan 8.230 nan 0.000 0.439 43 H N 1.728 120.804 119.070 0.011 0.000 2.689 43 H HA 0.243 4.798 4.556 -0.001 0.000 0.346 43 H C -0.011 175.352 175.328 0.058 0.000 1.037 43 H CA -0.626 55.446 56.048 0.039 0.000 1.234 43 H CB 2.089 31.865 29.762 0.023 0.000 1.572 43 H HN 0.758 nan 8.280 nan 0.000 0.524 44 G N 1.563 110.457 108.800 0.157 0.000 2.491 44 G HA2 0.220 4.176 3.960 -0.006 0.000 0.238 44 G HA3 0.220 4.176 3.960 -0.006 0.000 0.238 44 G C -1.029 173.915 174.900 0.074 0.000 1.277 44 G CA 0.076 45.200 45.100 0.038 0.000 0.851 44 G HN 0.378 nan 8.290 nan 0.000 0.573 45 F N 1.874 121.672 119.950 -0.252 0.000 2.745 45 F HA 0.455 4.977 4.527 -0.009 0.000 0.343 45 F C -0.344 175.453 175.800 -0.005 0.000 1.196 45 F CA -0.937 57.009 58.000 -0.090 0.000 1.021 45 F CB 1.163 40.178 39.000 0.024 0.000 1.297 45 F HN 0.601 nan 8.300 nan 0.000 0.486 46 H N 3.239 122.305 119.070 -0.007 0.000 2.768 46 H HA 0.649 5.202 4.556 -0.005 0.000 0.371 46 H C -1.190 174.082 175.328 -0.094 0.000 1.151 46 H CA -1.463 54.541 56.048 -0.075 0.000 1.165 46 H CB 2.462 32.181 29.762 -0.072 0.000 1.722 46 H HN 0.215 nan 8.280 nan 0.000 0.543 47 V N 3.579 123.514 119.914 0.035 0.000 2.364 47 V HA 0.084 4.200 4.120 -0.006 0.000 0.272 47 V C 0.254 176.353 176.094 0.008 0.000 1.036 47 V CA -0.452 61.861 62.300 0.021 0.000 0.880 47 V CB 0.238 32.060 31.823 -0.001 0.000 0.991 47 V HN 0.728 nan 8.190 nan 0.000 0.460 48 H N 2.806 121.865 119.070 -0.018 0.000 2.488 48 H HA 0.210 4.763 4.556 -0.005 0.000 0.347 48 H C 0.912 176.158 175.328 -0.136 0.000 1.174 48 H CA -0.274 55.760 56.048 -0.022 0.000 1.307 48 H CB 2.145 31.920 29.762 0.022 0.000 1.517 48 H HN 0.745 nan 8.280 nan 0.000 0.554 49 E N 1.877 121.971 120.200 -0.177 0.000 2.077 49 E HA -0.099 4.247 4.350 -0.006 0.000 0.193 49 E C -0.434 175.879 176.600 -0.478 0.000 0.989 49 E CA 0.979 57.119 56.400 -0.433 0.000 0.800 49 E CB 0.278 29.491 29.700 -0.812 0.000 0.746 49 E HN 0.236 nan 8.360 nan 0.000 0.452 50 F N -0.691 119.267 119.950 0.014 0.000 2.450 50 F HA 0.423 4.945 4.527 -0.008 0.000 0.332 50 F C 0.983 176.762 175.800 -0.036 0.000 1.093 50 F CA -0.936 57.051 58.000 -0.021 0.000 1.003 50 F CB 1.671 40.672 39.000 0.002 0.000 1.151 50 F HN -0.153 nan 8.300 nan 0.000 0.474 51 G N 1.078 109.957 108.800 0.132 0.000 3.581 51 G HA2 0.079 4.035 3.960 -0.006 0.000 0.255 51 G HA3 0.079 4.035 3.960 -0.006 0.000 0.255 51 G C -0.696 174.236 174.900 0.053 0.000 1.121 51 G CA -0.093 45.034 45.100 0.046 0.000 1.739 51 G HN 0.498 nan 8.290 nan 0.000 0.646 52 D N 0.487 120.941 120.400 0.090 0.000 2.453 52 D HA 0.192 4.828 4.640 -0.006 0.000 0.238 52 D C -0.080 176.241 176.300 0.035 0.000 1.088 52 D CA -0.593 53.436 54.000 0.048 0.000 0.854 52 D CB 0.787 41.610 40.800 0.039 0.000 1.076 52 D HN 0.011 nan 8.370 nan 0.000 0.533 53 N N 2.001 120.707 118.700 0.010 0.000 2.401 53 N HA 0.004 4.740 4.740 -0.006 0.000 0.264 53 N C 1.345 176.852 175.510 -0.006 0.000 1.238 53 N CA 0.036 53.086 53.050 -0.000 0.000 0.889 53 N CB 0.901 39.383 38.487 -0.009 0.000 1.196 53 N HN 0.458 nan 8.380 nan 0.000 0.511 54 T N -2.439 112.111 114.554 -0.007 0.000 2.833 54 T HA -0.048 4.298 4.350 -0.006 0.000 0.269 54 T C 1.281 175.975 174.700 -0.010 0.000 1.054 54 T CA 0.985 63.078 62.100 -0.012 0.000 1.135 54 T CB 0.061 68.919 68.868 -0.017 0.000 0.869 54 T HN 0.130 nan 8.240 nan 0.000 0.466 55 A N 0.733 123.549 122.820 -0.007 0.000 2.827 55 A HA 0.731 5.047 4.320 -0.006 0.000 0.300 55 A C 1.178 178.757 177.584 -0.008 0.000 1.237 55 A CA 0.022 52.055 52.037 -0.006 0.000 0.964 55 A CB -0.871 18.127 19.000 -0.004 0.000 1.143 55 A HN 1.219 nan 8.150 nan 0.000 0.554 56 G N -1.110 107.683 108.800 -0.012 0.000 2.645 56 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.239 56 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.239 56 G C 0.886 175.772 174.900 -0.023 0.000 1.331 56 G CA -0.243 44.846 45.100 -0.019 0.000 0.890 56 G HN 0.785 nan 8.290 nan 0.000 0.572 57 c N 0.722 119.296 118.600 -0.042 0.000 2.422 57 c HA 0.062 4.628 4.570 -0.006 0.000 0.286 57 c C 3.075 177.130 174.090 -0.058 0.000 1.412 57 c CA 2.017 58.304 56.329 -0.070 0.000 1.786 57 c CB -1.820 40.621 42.510 -0.115 0.000 1.835 57 c HN 1.010 nan 8.230 nan 0.000 0.533 58 T N 0.043 114.582 114.554 -0.025 0.000 3.051 58 T HA -0.089 4.257 4.350 -0.006 0.000 0.269 58 T C 1.436 176.155 174.700 0.032 0.000 1.127 58 T CA 1.427 63.529 62.100 0.003 0.000 1.107 58 T CB -0.390 68.483 68.868 0.008 0.000 0.898 58 T HN 0.696 nan 8.240 nan 0.000 0.517 59 S N 0.365 116.086 115.700 0.035 0.000 2.540 59 S HA 0.590 5.056 4.470 -0.006 0.000 0.218 59 S C 1.926 176.618 174.600 0.152 0.000 0.977 59 S CA -0.041 58.201 58.200 0.069 0.000 0.918 59 S CB 0.062 63.281 63.200 0.032 0.000 0.806 59 S HN 0.530 nan 8.310 nan 0.000 0.496 60 A N 1.498 124.397 122.820 0.131 0.000 2.167 60 A HA 0.560 4.876 4.320 -0.006 0.000 0.214 60 A C 1.544 179.299 177.584 0.284 0.000 1.151 60 A CA 0.569 52.718 52.037 0.185 0.000 0.735 60 A CB -1.074 17.956 19.000 0.050 0.000 0.802 60 A HN 1.367 nan 8.150 nan 0.000 0.467 61 G N -0.787 108.199 108.800 0.310 0.000 2.632 61 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.224 61 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.224 61 G C -2.681 172.373 174.900 0.258 0.000 1.341 61 G CA -0.278 44.995 45.100 0.288 0.000 0.880 61 G HN 0.446 nan 8.290 nan 0.000 0.566 62 P HA 0.270 nan 4.420 nan 0.000 0.289 62 P C -0.046 177.186 177.300 -0.114 0.000 1.299 62 P CA -0.443 62.669 63.100 0.020 0.000 0.766 62 P CB 0.290 31.924 31.700 -0.109 0.000 1.226 63 H N -1.026 117.759 119.070 -0.475 0.000 2.972 63 H HA -0.016 4.537 4.556 -0.006 0.000 0.343 63 H C 0.025 175.130 175.328 -0.372 0.000 1.054 63 H CA -0.514 55.190 56.048 -0.574 0.000 1.412 63 H CB -0.033 29.420 29.762 -0.515 0.000 1.385 63 H HN 0.289 nan 8.280 nan 0.000 0.600 64 F N 3.748 123.530 119.950 -0.281 0.000 2.538 64 F HA -0.022 4.501 4.527 -0.006 0.000 0.382 64 F C 0.209 175.871 175.800 -0.230 0.000 1.069 64 F CA -0.428 57.424 58.000 -0.247 0.000 1.138 64 F CB -0.122 38.765 39.000 -0.188 0.000 1.068 64 F HN 0.461 nan 8.300 nan 0.000 0.556 65 N N 8.092 126.449 118.700 -0.571 0.000 2.687 65 N HA 0.305 5.041 4.740 -0.006 0.000 0.275 65 N C -2.100 173.114 175.510 -0.494 0.000 1.789 65 N CA -1.577 51.155 53.050 -0.529 0.000 0.806 65 N CB 0.553 38.739 38.487 -0.502 0.000 1.256 65 N HN 0.272 nan 8.380 nan 0.000 0.500 66 P HA -0.053 nan 4.420 nan 0.000 0.222 66 P C 0.779 177.921 177.300 -0.264 0.000 1.147 66 P CA 0.753 63.590 63.100 -0.438 0.000 0.790 66 P CB 0.620 32.017 31.700 -0.506 0.000 0.780 67 L N -1.067 119.990 121.223 -0.276 0.000 2.607 67 L HA 0.176 4.512 4.340 -0.006 0.000 0.228 67 L C 0.459 177.271 176.870 -0.097 0.000 1.123 67 L CA -0.034 54.714 54.840 -0.155 0.000 0.890 67 L CB -0.435 41.532 42.059 -0.153 0.000 1.103 67 L HN -0.172 nan 8.230 nan 0.000 0.468 68 S N 0.573 116.211 115.700 -0.104 0.000 3.749 68 S HA -0.127 4.339 4.470 -0.006 0.000 0.348 68 S C 0.432 175.022 174.600 -0.016 0.000 1.045 68 S CA 0.492 58.658 58.200 -0.057 0.000 1.051 68 S CB -1.073 62.100 63.200 -0.045 0.000 0.898 68 S HN 0.359 nan 8.310 nan 0.000 0.472 69 R N 0.919 121.430 120.500 0.018 0.000 2.705 69 R HA 0.603 4.939 4.340 -0.006 0.000 0.246 69 R C 0.574 176.928 176.300 0.090 0.000 1.142 69 R CA -0.707 55.409 56.100 0.027 0.000 1.114 69 R CB 0.337 30.628 30.300 -0.016 0.000 1.256 69 R HN 0.097 nan 8.270 nan 0.000 0.536 70 K N 0.532 120.907 120.400 -0.042 0.000 2.132 70 K HA 0.222 4.538 4.320 -0.006 0.000 0.241 70 K C -0.048 176.243 176.600 -0.514 0.000 1.000 70 K CA -0.758 55.463 56.287 -0.110 0.000 0.911 70 K CB 0.429 32.888 32.500 -0.067 0.000 1.093 70 K HN 0.508 nan 8.250 nan 0.000 0.460 71 H N -0.884 117.795 119.070 -0.652 0.000 2.732 71 H HA 0.406 4.958 4.556 -0.007 0.000 0.351 71 H C 0.147 175.273 175.328 -0.336 0.000 1.090 71 H CA 1.021 56.623 56.048 -0.745 0.000 1.431 71 H CB 0.584 30.156 29.762 -0.318 0.000 1.447 71 H HN 0.699 nan 8.280 nan 0.000 0.582 72 G N 1.594 109.862 108.800 -0.887 0.000 2.782 72 G HA2 0.496 4.453 3.960 -0.006 0.000 0.304 72 G HA3 0.496 4.453 3.960 -0.006 0.000 0.304 72 G C -0.518 174.073 174.900 -0.514 0.000 1.315 72 G CA -0.499 44.287 45.100 -0.523 0.000 0.791 72 G HN 0.882 nan 8.290 nan 0.000 0.519 73 G N -0.876 107.787 108.800 -0.228 0.000 2.477 73 G HA2 0.574 4.530 3.960 -0.006 0.000 0.304 73 G HA3 0.574 4.530 3.960 -0.006 0.000 0.304 73 G C -1.116 173.741 174.900 -0.072 0.000 1.175 73 G CA -1.055 43.977 45.100 -0.113 0.000 0.907 73 G HN 0.324 nan 8.290 nan 0.000 0.509 74 P HA -0.060 nan 4.420 nan 0.000 0.222 74 P C 1.122 178.426 177.300 0.007 0.000 1.147 74 P CA 1.073 64.181 63.100 0.014 0.000 0.790 74 P CB 0.323 32.060 31.700 0.063 0.000 0.780 75 K N -0.692 119.709 120.400 0.001 0.000 2.459 75 K HA 0.029 4.346 4.320 -0.006 0.000 0.193 75 K C 0.279 176.871 176.600 -0.015 0.000 1.030 75 K CA 0.231 56.518 56.287 -0.000 0.000 1.026 75 K CB -0.102 32.399 32.500 0.003 0.000 0.809 75 K HN 0.227 nan 8.250 nan 0.000 0.504 76 D N 1.423 121.802 120.400 -0.036 0.000 2.302 76 D HA 0.021 4.657 4.640 -0.006 0.000 0.248 76 D C 0.917 177.191 176.300 -0.044 0.000 1.094 76 D CA 0.049 54.021 54.000 -0.047 0.000 0.897 76 D CB 1.262 42.016 40.800 -0.078 0.000 1.200 76 D HN 0.048 nan 8.370 nan 0.000 0.429 77 E N 0.752 120.931 120.200 -0.036 0.000 2.085 77 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 77 E C 0.304 176.873 176.600 -0.051 0.000 0.994 77 E CA 0.892 57.273 56.400 -0.032 0.000 0.801 77 E CB 0.150 29.836 29.700 -0.023 0.000 0.743 77 E HN 0.308 nan 8.360 nan 0.000 0.453 78 E N 1.256 121.415 120.200 -0.067 0.000 1.996 78 E HA 0.073 4.419 4.350 -0.006 0.000 0.280 78 E C -0.660 175.851 176.600 -0.149 0.000 1.092 78 E CA -0.158 56.187 56.400 -0.092 0.000 0.862 78 E CB 0.049 29.699 29.700 -0.083 0.000 1.066 78 E HN 0.137 nan 8.360 nan 0.000 0.396 79 R N 1.947 122.349 120.500 -0.163 0.000 2.716 79 R HA 0.445 4.781 4.340 -0.006 0.000 0.271 79 R C -0.841 175.352 176.300 -0.178 0.000 1.028 79 R CA -0.969 54.982 56.100 -0.248 0.000 0.883 79 R CB 0.672 30.863 30.300 -0.182 0.000 1.250 79 R HN 0.374 nan 8.270 nan 0.000 0.465 80 H N -0.197 118.803 119.070 -0.116 0.000 2.615 80 H HA 0.100 4.652 4.556 -0.007 0.000 0.363 80 H C 1.125 176.352 175.328 -0.168 0.000 1.148 80 H CA -0.664 55.302 56.048 -0.137 0.000 1.401 80 H CB 1.531 31.260 29.762 -0.055 0.000 1.461 80 H HN 0.274 nan 8.280 nan 0.000 0.588 81 V N 2.412 122.234 119.914 -0.153 0.000 2.380 81 V HA -0.243 3.873 4.120 -0.006 0.000 0.251 81 V C 2.287 178.387 176.094 0.009 0.000 1.063 81 V CA 2.371 64.571 62.300 -0.166 0.000 1.055 81 V CB -0.737 30.832 31.823 -0.423 0.000 0.657 81 V HN 1.084 nan 8.190 nan 0.000 0.455 82 G N -0.787 108.041 108.800 0.046 0.000 2.848 82 G HA2 -0.071 3.885 3.960 -0.006 0.000 0.208 82 G HA3 -0.071 3.885 3.960 -0.006 0.000 0.208 82 G C 0.179 175.105 174.900 0.044 0.000 1.152 82 G CA -0.061 45.087 45.100 0.081 0.000 0.789 82 G HN 0.459 nan 8.290 nan 0.000 0.531 83 D N 0.891 121.325 120.400 0.057 0.000 2.470 83 D HA 0.186 4.822 4.640 -0.006 0.000 0.226 83 D C 1.217 177.583 176.300 0.110 0.000 1.196 83 D CA -0.022 54.018 54.000 0.066 0.000 0.979 83 D CB 0.952 41.706 40.800 -0.076 0.000 1.059 83 D HN 0.142 nan 8.370 nan 0.000 0.515 84 L N 0.968 122.306 121.223 0.191 0.000 2.611 84 L HA 0.220 4.557 4.340 -0.006 0.000 0.229 84 L C 1.571 178.608 176.870 0.278 0.000 1.137 84 L CA -0.150 54.826 54.840 0.227 0.000 0.901 84 L CB -0.328 41.872 42.059 0.235 0.000 1.098 84 L HN 0.516 nan 8.230 nan 0.000 0.456 85 G N 0.759 109.710 108.800 0.251 0.000 2.520 85 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.248 85 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.248 85 G C -0.313 174.712 174.900 0.208 0.000 1.161 85 G CA -0.440 44.777 45.100 0.195 0.000 0.946 85 G HN 0.273 nan 8.290 nan 0.000 0.565 86 N N -0.024 118.759 118.700 0.138 0.000 2.265 86 N HA 0.615 5.351 4.740 -0.006 0.000 0.300 86 N C 0.008 175.516 175.510 -0.003 0.000 1.148 86 N CA 0.218 53.320 53.050 0.088 0.000 0.772 86 N CB 2.487 41.005 38.487 0.050 0.000 1.434 86 N HN 1.264 nan 8.380 nan 0.000 0.481 87 V N -1.361 118.504 119.914 -0.082 0.000 2.966 87 V HA 0.722 4.838 4.120 -0.006 0.000 0.317 87 V C 0.080 176.156 176.094 -0.030 0.000 1.070 87 V CA -0.300 61.896 62.300 -0.173 0.000 1.008 87 V CB 1.561 33.127 31.823 -0.428 0.000 1.070 87 V HN 0.574 nan 8.190 nan 0.000 0.457 88 T N 2.795 117.328 114.554 -0.034 0.000 2.786 88 T HA 0.759 5.105 4.350 -0.006 0.000 0.283 88 T C -0.043 174.671 174.700 0.025 0.000 0.992 88 T CA 0.119 62.228 62.100 0.015 0.000 0.954 88 T CB 1.123 69.989 68.868 -0.003 0.000 0.934 88 T HN 1.312 nan 8.240 nan 0.000 0.440 89 A N 3.496 126.367 122.820 0.086 0.000 2.306 89 A HA 0.631 4.947 4.320 -0.006 0.000 0.314 89 A C 0.034 177.643 177.584 0.042 0.000 1.164 89 A CA -0.671 51.399 52.037 0.055 0.000 0.822 89 A CB 0.374 19.419 19.000 0.075 0.000 1.130 89 A HN 0.810 nan 8.150 nan 0.000 0.496 90 D N 0.245 120.656 120.400 0.018 0.000 2.414 90 D HA 0.212 4.848 4.640 -0.006 0.000 0.251 90 D C 1.068 177.378 176.300 0.017 0.000 1.252 90 D CA -0.283 53.725 54.000 0.013 0.000 0.999 90 D CB 0.601 41.403 40.800 0.004 0.000 1.093 90 D HN 0.392 nan 8.370 nan 0.000 0.515 91 K N 0.426 120.833 120.400 0.013 0.000 2.362 91 K HA -0.088 4.229 4.320 -0.006 0.000 0.200 91 K C 0.315 176.920 176.600 0.009 0.000 1.046 91 K CA 0.878 57.172 56.287 0.013 0.000 0.952 91 K CB 0.016 32.521 32.500 0.009 0.000 0.753 91 K HN 0.359 nan 8.250 nan 0.000 0.466 92 D N -0.257 120.146 120.400 0.004 0.000 2.349 92 D HA 0.031 4.667 4.640 -0.006 0.000 0.224 92 D C 1.049 177.347 176.300 -0.004 0.000 1.029 92 D CA 0.603 54.603 54.000 0.000 0.000 0.879 92 D CB 0.418 41.217 40.800 -0.002 0.000 0.906 92 D HN 0.353 nan 8.370 nan 0.000 0.528 93 G N 0.122 108.922 108.800 -0.001 0.000 2.157 93 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.248 93 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.248 93 G C 0.281 175.163 174.900 -0.031 0.000 0.979 93 G CA 0.230 45.322 45.100 -0.013 0.000 0.650 93 G HN 0.279 nan 8.290 nan 0.000 0.529 94 V N 0.851 120.751 119.914 -0.022 0.000 2.394 94 V HA 0.776 4.892 4.120 -0.006 0.000 0.282 94 V C 0.603 176.678 176.094 -0.032 0.000 1.031 94 V CA -0.212 62.070 62.300 -0.030 0.000 0.881 94 V CB 1.563 33.374 31.823 -0.019 0.000 0.982 94 V HN 1.124 nan 8.190 nan 0.000 0.451 95 A N 3.704 126.492 122.820 -0.054 0.000 2.271 95 A HA 0.608 4.924 4.320 -0.006 0.000 0.317 95 A C -0.429 177.117 177.584 -0.063 0.000 1.245 95 A CA -0.623 51.377 52.037 -0.063 0.000 0.857 95 A CB 0.294 19.232 19.000 -0.104 0.000 1.175 95 A HN 0.769 nan 8.150 nan 0.000 0.512 96 D N 2.386 122.761 120.400 -0.043 0.000 2.313 96 D HA 0.355 4.991 4.640 -0.006 0.000 0.239 96 D C -0.421 175.856 176.300 -0.040 0.000 1.142 96 D CA 0.179 54.166 54.000 -0.022 0.000 0.847 96 D CB 1.774 42.573 40.800 -0.001 0.000 1.082 96 D HN 0.188 nan 8.370 nan 0.000 0.480 97 V N 1.944 121.833 119.914 -0.041 0.000 2.407 97 V HA 0.405 4.521 4.120 -0.006 0.000 0.278 97 V C 0.356 176.467 176.094 0.028 0.000 1.037 97 V CA -0.256 62.000 62.300 -0.073 0.000 0.900 97 V CB 1.525 33.253 31.823 -0.159 0.000 0.983 97 V HN 0.476 nan 8.190 nan 0.000 0.459 98 S N 5.889 121.602 115.700 0.023 0.000 2.750 98 S HA 0.727 5.194 4.470 -0.006 0.000 0.276 98 S C -1.130 173.504 174.600 0.057 0.000 1.165 98 S CA -0.385 57.856 58.200 0.068 0.000 1.047 98 S CB 0.417 63.645 63.200 0.046 0.000 1.056 98 S HN 0.564 nan 8.310 nan 0.000 0.481 99 I N 2.927 123.550 120.570 0.089 0.000 2.686 99 I HA 0.478 4.645 4.170 -0.006 0.000 0.295 99 I C -0.585 175.597 176.117 0.108 0.000 1.114 99 I CA -0.697 60.663 61.300 0.099 0.000 1.038 99 I CB 2.478 40.565 38.000 0.145 0.000 1.238 99 I HN 0.493 nan 8.210 nan 0.000 0.420 100 E N 3.340 123.597 120.200 0.095 0.000 2.187 100 E HA 0.440 4.786 4.350 -0.006 0.000 0.268 100 E C -1.740 174.920 176.600 0.101 0.000 0.896 100 E CA -0.448 56.011 56.400 0.098 0.000 0.766 100 E CB 1.858 31.602 29.700 0.073 0.000 1.142 100 E HN 0.494 nan 8.360 nan 0.000 0.408 101 D N 1.395 121.864 120.400 0.116 0.000 2.780 101 D HA 0.325 4.962 4.640 -0.006 0.000 0.242 101 D C -0.420 175.943 176.300 0.104 0.000 1.135 101 D CA -0.392 53.676 54.000 0.112 0.000 0.859 101 D CB 1.761 42.644 40.800 0.138 0.000 1.530 101 D HN 0.256 nan 8.370 nan 0.000 0.493 102 S N 1.167 116.918 115.700 0.086 0.000 2.524 102 S HA 0.089 4.555 4.470 -0.006 0.000 0.215 102 S C 1.275 175.929 174.600 0.091 0.000 0.986 102 S CA -0.158 58.087 58.200 0.076 0.000 0.911 102 S CB 0.500 63.734 63.200 0.056 0.000 0.805 102 S HN 0.406 nan 8.310 nan 0.000 0.501 103 V N 1.974 121.956 119.914 0.113 0.000 2.690 103 V HA 0.261 4.377 4.120 -0.006 0.000 0.240 103 V C 1.006 177.232 176.094 0.219 0.000 1.078 103 V CA 0.187 62.583 62.300 0.161 0.000 1.102 103 V CB -0.333 31.551 31.823 0.102 0.000 0.800 103 V HN 0.518 nan 8.190 nan 0.000 0.479 104 I N -0.731 119.940 120.570 0.169 0.000 2.993 104 I HA 0.418 4.585 4.170 -0.006 0.000 0.286 104 I C 0.170 176.383 176.117 0.160 0.000 1.215 104 I CA 0.678 62.086 61.300 0.179 0.000 1.393 104 I CB 0.568 38.659 38.000 0.152 0.000 1.371 104 I HN 0.154 nan 8.210 nan 0.000 0.602 105 S N 2.788 118.572 115.700 0.140 0.000 2.638 105 S HA 0.569 5.035 4.470 -0.006 0.000 0.274 105 S C -0.101 174.520 174.600 0.034 0.000 1.157 105 S CA -0.920 57.332 58.200 0.087 0.000 0.826 105 S CB 1.606 64.852 63.200 0.076 0.000 1.139 105 S HN 0.696 nan 8.310 nan 0.000 0.474 106 L N 2.271 123.505 121.223 0.017 0.000 2.769 106 L HA 0.376 4.713 4.340 -0.006 0.000 0.240 106 L C 0.303 177.167 176.870 -0.009 0.000 1.163 106 L CA -0.106 54.723 54.840 -0.020 0.000 0.962 106 L CB 0.012 42.067 42.059 -0.007 0.000 1.258 106 L HN 0.654 nan 8.230 nan 0.000 0.513 107 S N -1.695 114.011 115.700 0.009 0.000 2.625 107 S HA 0.839 5.305 4.470 -0.006 0.000 0.271 107 S C -0.065 174.550 174.600 0.025 0.000 1.161 107 S CA -0.158 58.048 58.200 0.010 0.000 0.820 107 S CB 2.171 65.375 63.200 0.005 0.000 1.137 107 S HN 0.320 nan 8.310 nan 0.000 0.470 108 G N 1.619 110.434 108.800 0.026 0.000 2.693 108 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.226 108 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.226 108 G C -0.017 174.940 174.900 0.095 0.000 1.354 108 G CA 0.602 45.723 45.100 0.036 0.000 0.873 108 G HN 1.568 nan 8.290 nan 0.000 0.562 109 D N -0.493 119.985 120.400 0.130 0.000 2.349 109 D HA 0.047 4.684 4.640 -0.006 0.000 0.224 109 D C 0.862 177.395 176.300 0.389 0.000 1.029 109 D CA 1.176 55.307 54.000 0.217 0.000 0.879 109 D CB -0.364 40.536 40.800 0.167 0.000 0.906 109 D HN 0.783 nan 8.370 nan 0.000 0.528 113 I N 4.547 124.962 120.570 -0.258 0.000 2.752 113 I HA 0.271 4.438 4.170 -0.006 0.000 0.289 113 I C 1.606 177.615 176.117 -0.180 0.000 1.197 113 I CA 1.982 63.156 61.300 -0.209 0.000 1.432 113 I CB 0.431 38.346 38.000 -0.141 0.000 1.359 113 I HN 0.581 nan 8.210 nan 0.000 0.571 114 G N 4.918 113.626 108.800 -0.153 0.000 2.176 114 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.253 114 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.253 114 G C 0.366 175.191 174.900 -0.125 0.000 0.979 114 G CA -0.277 44.756 45.100 -0.113 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.530 115 R N -0.529 119.856 120.500 -0.191 0.000 2.810 115 R HA 0.698 5.035 4.340 -0.006 0.000 0.245 115 R C -0.552 175.671 176.300 -0.128 0.000 1.168 115 R CA -0.394 55.585 56.100 -0.202 0.000 1.096 115 R CB 0.719 30.784 30.300 -0.392 0.000 1.259 115 R HN 0.109 nan 8.270 nan 0.000 0.518 116 T N 1.719 116.228 114.554 -0.076 0.000 2.779 116 T HA 0.290 4.636 4.350 -0.006 0.000 0.280 116 T C -0.771 173.921 174.700 -0.013 0.000 0.987 116 T CA -0.583 61.500 62.100 -0.028 0.000 0.966 116 T CB 1.004 69.876 68.868 0.006 0.000 0.933 116 T HN 0.147 nan 8.240 nan 0.000 0.442 117 L N 5.239 126.445 121.223 -0.029 0.000 2.312 117 L HA 0.683 5.020 4.340 -0.006 0.000 0.281 117 L C -0.908 175.941 176.870 -0.036 0.000 1.070 117 L CA -0.115 54.699 54.840 -0.045 0.000 0.805 117 L CB 0.896 42.942 42.059 -0.021 0.000 1.174 117 L HN 0.426 nan 8.230 nan 0.000 0.434 118 V N 5.457 125.352 119.914 -0.033 0.000 2.709 118 V HA 0.510 4.626 4.120 -0.006 0.000 0.308 118 V C -0.677 175.414 176.094 -0.005 0.000 1.062 118 V CA -0.802 61.457 62.300 -0.068 0.000 0.901 118 V CB 1.968 33.698 31.823 -0.155 0.000 1.003 118 V HN 0.561 nan 8.190 nan 0.000 0.425 119 V N 4.464 124.376 119.914 -0.003 0.000 2.513 119 V HA 0.602 4.718 4.120 -0.006 0.000 0.299 119 V C -0.499 175.553 176.094 -0.069 0.000 1.035 119 V CA -0.197 62.161 62.300 0.097 0.000 0.889 119 V CB 1.523 33.426 31.823 0.134 0.000 0.988 119 V HN 0.914 nan 8.190 nan 0.000 0.440 120 H N 3.374 122.497 119.070 0.087 0.000 2.595 120 H HA 0.310 4.864 4.556 -0.004 0.000 0.346 120 H C 0.636 176.090 175.328 0.210 0.000 1.181 120 H CA 0.070 56.179 56.048 0.102 0.000 1.242 120 H CB 2.106 31.909 29.762 0.069 0.000 1.652 120 H HN 0.868 nan 8.280 nan 0.000 0.548 121 E N 1.307 121.686 120.200 0.298 0.000 2.058 121 E HA -0.129 4.217 4.350 -0.006 0.000 0.194 121 E C -0.308 176.427 176.600 0.225 0.000 0.997 121 E CA 1.354 57.907 56.400 0.254 0.000 0.801 121 E CB 0.343 30.142 29.700 0.166 0.000 0.746 121 E HN 0.426 nan 8.360 nan 0.000 0.450 122 K N -0.814 119.670 120.400 0.139 0.000 2.346 122 K HA 0.572 4.889 4.320 -0.006 0.000 0.238 122 K C -0.852 175.730 176.600 -0.029 0.000 1.039 122 K CA -0.598 55.688 56.287 -0.001 0.000 0.861 122 K CB 1.514 34.029 32.500 0.026 0.000 1.278 122 K HN 0.031 nan 8.250 nan 0.000 0.460 123 A N 1.291 124.070 122.820 -0.068 0.000 2.477 123 A HA 0.026 4.342 4.320 -0.006 0.000 0.246 123 A C -0.220 177.380 177.584 0.026 0.000 1.078 123 A CA 0.011 52.029 52.037 -0.030 0.000 0.770 123 A CB -0.014 18.963 19.000 -0.038 0.000 1.011 123 A HN 0.662 nan 8.150 nan 0.000 0.494 124 D N 1.396 121.838 120.400 0.069 0.000 2.351 124 D HA 0.122 4.758 4.640 -0.006 0.000 0.251 124 D C 0.345 176.723 176.300 0.130 0.000 1.137 124 D CA -0.126 53.963 54.000 0.148 0.000 0.879 124 D CB 1.026 41.993 40.800 0.279 0.000 1.181 124 D HN 0.544 nan 8.370 nan 0.000 0.448 125 D N 3.544 124.019 120.400 0.124 0.000 2.349 125 D HA -0.040 4.596 4.640 -0.006 0.000 0.224 125 D C 1.176 177.540 176.300 0.107 0.000 1.029 125 D CA -0.085 53.969 54.000 0.090 0.000 0.879 125 D CB -0.531 40.305 40.800 0.059 0.000 0.906 125 D HN 0.551 nan 8.370 nan 0.000 0.528 126 L N -1.505 119.824 121.223 0.176 0.000 4.291 126 L HA -0.223 4.113 4.340 -0.006 0.000 0.413 126 L C 1.347 178.240 176.870 0.039 0.000 1.162 126 L CA 0.189 55.077 54.840 0.079 0.000 0.961 126 L CB -2.186 39.888 42.059 0.025 0.000 2.095 126 L HN 0.425 nan 8.230 nan 0.000 0.838 127 G N -0.933 107.963 108.800 0.161 0.000 2.157 127 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.248 127 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.248 127 G C 0.430 175.355 174.900 0.041 0.000 0.979 127 G CA 0.503 45.660 45.100 0.095 0.000 0.650 127 G HN 0.310 nan 8.290 nan 0.000 0.529 128 K N 0.293 120.717 120.400 0.041 0.000 3.084 128 K HA 0.435 4.751 4.320 -0.006 0.000 0.210 128 K C 1.457 178.071 176.600 0.022 0.000 1.137 128 K CA 0.289 56.589 56.287 0.021 0.000 1.010 128 K CB 0.797 33.305 32.500 0.013 0.000 0.806 128 K HN 0.345 nan 8.250 nan 0.000 0.460 129 G N -0.212 108.603 108.800 0.026 0.000 2.833 129 G HA2 0.196 4.152 3.960 -0.006 0.000 0.210 129 G HA3 0.196 4.152 3.960 -0.006 0.000 0.210 129 G C 0.883 175.790 174.900 0.011 0.000 1.139 129 G CA 0.358 45.470 45.100 0.019 0.000 0.771 129 G HN 0.401 nan 8.290 nan 0.000 0.535 130 G N 0.218 109.023 108.800 0.009 0.000 2.130 130 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.216 130 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.216 130 G C -0.054 174.847 174.900 0.002 0.000 0.999 130 G CA 0.336 45.439 45.100 0.005 0.000 0.686 130 G HN 1.145 nan 8.290 nan 0.000 0.515 131 N N -1.288 117.413 118.700 0.002 0.000 2.774 131 N HA 0.435 5.171 4.740 -0.006 0.000 0.264 131 N C 0.615 176.122 175.510 -0.005 0.000 1.415 131 N CA -0.354 52.694 53.050 -0.002 0.000 0.815 131 N CB 0.618 39.103 38.487 -0.002 0.000 1.514 131 N HN 0.090 nan 8.380 nan 0.000 0.523 132 E N -0.167 120.029 120.200 -0.008 0.000 2.106 132 E HA -0.218 4.128 4.350 -0.006 0.000 0.192 132 E C 0.999 177.587 176.600 -0.021 0.000 0.984 132 E CA 1.030 57.423 56.400 -0.012 0.000 0.806 132 E CB 0.021 29.714 29.700 -0.012 0.000 0.750 132 E HN 0.722 nan 8.360 nan 0.000 0.458 133 E N 0.150 120.335 120.200 -0.025 0.000 2.160 133 E HA -0.201 4.145 4.350 -0.006 0.000 0.195 133 E C 1.973 178.538 176.600 -0.058 0.000 0.991 133 E CA 1.096 57.469 56.400 -0.044 0.000 0.810 133 E CB -0.131 29.547 29.700 -0.037 0.000 0.742 133 E HN 0.161 nan 8.360 nan 0.000 0.466 134 S N -0.300 115.384 115.700 -0.026 0.000 2.383 134 S HA -0.175 4.291 4.470 -0.006 0.000 0.229 134 S C 2.046 176.661 174.600 0.026 0.000 1.030 134 S CA 2.008 60.207 58.200 -0.001 0.000 1.002 134 S CB -0.556 62.657 63.200 0.020 0.000 0.829 134 S HN 0.570 nan 8.310 nan 0.000 0.467 135 T N -1.982 112.578 114.554 0.010 0.000 3.160 135 T HA 0.229 4.575 4.350 -0.006 0.000 0.257 135 T C 1.332 176.040 174.700 0.015 0.000 1.147 135 T CA 0.408 62.522 62.100 0.022 0.000 1.064 135 T CB -0.033 68.834 68.868 -0.001 0.000 0.949 135 T HN 0.434 nan 8.240 nan 0.000 0.526 136 K N 0.529 120.895 120.400 -0.057 0.000 2.353 136 K HA 0.135 4.452 4.320 -0.006 0.000 0.206 136 K C 2.378 178.762 176.600 -0.360 0.000 1.191 136 K CA 1.042 57.268 56.287 -0.102 0.000 0.897 136 K CB 0.364 32.799 32.500 -0.108 0.000 1.283 136 K HN 0.401 nan 8.250 nan 0.000 0.477 137 T N -3.320 110.953 114.554 -0.469 0.000 2.955 137 T HA 0.220 4.566 4.350 -0.006 0.000 0.251 137 T C 1.401 175.691 174.700 -0.684 0.000 1.002 137 T CA 0.682 62.394 62.100 -0.647 0.000 0.970 137 T CB 0.942 69.639 68.868 -0.285 0.000 1.091 137 T HN 0.334 nan 8.240 nan 0.000 0.495 138 G N 2.431 110.926 108.800 -0.509 0.000 2.159 138 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.256 138 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.256 138 G C 0.332 175.214 174.900 -0.029 0.000 0.977 138 G CA 0.074 45.081 45.100 -0.155 0.000 0.652 138 G HN 0.681 nan 8.290 nan 0.000 0.531 139 N N -1.895 116.770 118.700 -0.057 0.000 2.740 139 N HA -0.224 4.513 4.740 -0.006 0.000 0.248 139 N C 1.124 176.635 175.510 0.002 0.000 1.062 139 N CA 1.396 54.437 53.050 -0.016 0.000 0.704 139 N CB -1.370 37.116 38.487 -0.002 0.000 0.968 139 N HN 1.616 nan 8.380 nan 0.000 0.547 140 A N -0.315 122.489 122.820 -0.027 0.000 2.275 140 A HA 0.523 4.840 4.320 -0.006 0.000 0.212 140 A C 1.486 179.114 177.584 0.074 0.000 1.201 140 A CA 1.264 53.280 52.037 -0.035 0.000 0.843 140 A CB 0.033 18.917 19.000 -0.192 0.000 0.873 140 A HN 1.194 nan 8.150 nan 0.000 0.492 141 G N -0.029 108.832 108.800 0.103 0.000 2.642 141 G HA2 -0.070 3.886 3.960 -0.006 0.000 0.231 141 G HA3 -0.070 3.886 3.960 -0.006 0.000 0.231 141 G C 0.342 175.417 174.900 0.291 0.000 1.338 141 G CA 0.083 45.279 45.100 0.160 0.000 0.883 141 G HN 1.752 nan 8.290 nan 0.000 0.570 142 S N -0.302 115.519 115.700 0.202 0.000 2.576 142 S HA 0.444 4.910 4.470 -0.006 0.000 0.272 142 S C 0.585 175.249 174.600 0.107 0.000 1.352 142 S CA 0.506 58.798 58.200 0.153 0.000 1.021 142 S CB 0.741 63.988 63.200 0.079 0.000 0.887 142 S HN 0.801 nan 8.310 nan 0.000 0.542 143 R N 1.969 122.437 120.500 -0.053 0.000 2.248 143 R HA 0.262 4.598 4.340 -0.006 0.000 0.337 143 R C 0.678 176.886 176.300 -0.153 0.000 1.085 143 R CA -0.241 55.689 56.100 -0.283 0.000 0.934 143 R CB 0.077 30.217 30.300 -0.266 0.000 1.034 143 R HN 0.661 nan 8.270 nan 0.000 0.465 144 L N 1.495 122.636 121.223 -0.137 0.000 2.131 144 L HA 0.115 4.451 4.340 -0.006 0.000 0.206 144 L C 0.898 177.721 176.870 -0.078 0.000 1.087 144 L CA 0.733 55.529 54.840 -0.073 0.000 0.767 144 L CB -0.027 42.001 42.059 -0.052 0.000 0.917 144 L HN 0.614 nan 8.230 nan 0.000 0.441 145 A N -1.179 121.584 122.820 -0.096 0.000 2.604 145 A HA 0.618 4.934 4.320 -0.006 0.000 0.295 145 A C -1.155 176.384 177.584 -0.076 0.000 1.067 145 A CA -0.499 51.496 52.037 -0.070 0.000 0.683 145 A CB 1.345 20.316 19.000 -0.049 0.000 1.281 145 A HN 0.263 nan 8.150 nan 0.000 0.407 146 c N -0.966 117.600 118.600 -0.056 0.000 3.306 146 c HA 1.052 5.619 4.570 -0.006 0.000 0.335 146 c C 0.057 174.130 174.090 -0.029 0.000 1.382 146 c CA -0.003 56.295 56.329 -0.051 0.000 1.254 146 c CB 1.197 43.657 42.510 -0.083 0.000 1.555 146 c HN 2.555 nan 8.230 nan 0.000 0.463 147 G N -0.219 108.568 108.800 -0.020 0.000 2.576 147 G HA2 0.625 4.581 3.960 -0.006 0.000 0.290 147 G HA3 0.625 4.581 3.960 -0.006 0.000 0.290 147 G C -1.769 173.121 174.900 -0.016 0.000 1.442 147 G CA -0.433 44.658 45.100 -0.014 0.000 0.792 147 G HN 1.355 nan 8.290 nan 0.000 0.491 148 V N 1.075 120.978 119.914 -0.019 0.000 2.546 148 V HA 0.335 4.452 4.120 -0.006 0.000 0.284 148 V C 0.541 176.610 176.094 -0.041 0.000 1.050 148 V CA -0.389 61.891 62.300 -0.033 0.000 0.981 148 V CB 1.267 33.073 31.823 -0.029 0.000 0.990 148 V HN 0.535 nan 8.190 nan 0.000 0.474 149 I N 4.221 124.742 120.570 -0.081 0.000 2.396 149 I HA 0.440 4.607 4.170 -0.006 0.000 0.289 149 I C 0.957 177.011 176.117 -0.104 0.000 1.056 149 I CA 0.529 61.760 61.300 -0.115 0.000 1.365 149 I CB 0.749 38.583 38.000 -0.276 0.000 1.407 149 I HN 0.742 nan 8.210 nan 0.000 0.509 150 G N 6.394 115.157 108.800 -0.061 0.000 2.473 150 G HA2 0.666 4.622 3.960 -0.006 0.000 0.321 150 G HA3 0.666 4.622 3.960 -0.006 0.000 0.321 150 G C -0.491 174.386 174.900 -0.037 0.000 1.200 150 G CA -0.826 44.246 45.100 -0.046 0.000 0.963 150 G HN 0.481 nan 8.290 nan 0.000 0.483 151 I N 1.177 121.728 120.570 -0.032 0.000 2.618 151 I HA 0.313 4.479 4.170 -0.006 0.000 0.284 151 I C 0.959 177.077 176.117 0.002 0.000 1.146 151 I CA 0.244 61.535 61.300 -0.016 0.000 1.425 151 I CB 0.995 38.987 38.000 -0.015 0.000 1.383 151 I HN 0.509 nan 8.210 nan 0.000 0.562 152 A N 6.074 128.904 122.820 0.017 0.000 2.350 152 A HA 0.487 4.803 4.320 -0.006 0.000 0.318 152 A C -0.298 177.304 177.584 0.030 0.000 1.132 152 A CA -0.597 51.456 52.037 0.026 0.000 0.811 152 A CB 1.251 20.275 19.000 0.039 0.000 1.313 152 A HN 0.720 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481