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 3buk_1_C DATA FIRST_RESID 3 DATA SEQUENCE TcSTGLYTHS GEccKAcNLG EGVAQPcGAN QTVcEPcLDS VTFSDVVSAT DATA SEQUENCE EPcKPcTEcL GLQSMSAPcV EADDAVcRcA YGYYQDEETG HcEAcSVcEV DATA SEQUENCE GSGLVFScQD KQNTVcEEcP EGTYSDEANH VDPcLPcTVc EDTERQLREc DATA SEQUENCE TPWADAEcE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.721 174.700 0.036 0.000 1.109 3 T CA 0.000 62.115 62.100 0.025 0.000 1.349 3 T CB 0.000 68.882 68.868 0.022 0.000 0.612 4 c N 3.522 122.140 118.600 0.030 0.000 3.175 4 c HA 0.477 5.047 4.570 0.000 0.000 0.352 4 c C 1.771 175.878 174.090 0.027 0.000 0.938 4 c CA 0.109 56.462 56.329 0.040 0.000 1.236 4 c CB -1.023 41.513 42.510 0.044 0.000 1.623 4 c HN 0.981 nan 8.230 nan 0.000 0.597 5 S N 1.701 117.415 115.700 0.022 0.000 2.390 5 S HA -0.216 4.254 4.470 0.000 0.000 0.234 5 S C 1.447 176.054 174.600 0.012 0.000 1.063 5 S CA 2.628 60.836 58.200 0.014 0.000 1.108 5 S CB -0.172 63.035 63.200 0.011 0.000 0.975 5 S HN 0.928 nan 8.310 nan 0.000 0.442 6 T N -1.765 112.798 114.554 0.014 0.000 3.147 6 T HA 0.339 4.689 4.350 0.000 0.000 0.275 6 T C 0.774 175.484 174.700 0.015 0.000 0.879 6 T CA 0.041 62.148 62.100 0.011 0.000 0.863 6 T CB -0.037 68.835 68.868 0.007 0.000 1.236 6 T HN 0.486 nan 8.240 nan 0.000 0.582 7 G N 1.099 109.914 108.800 0.025 0.000 2.683 7 G HA2 0.508 4.468 3.960 0.000 0.000 0.260 7 G HA3 0.508 4.468 3.960 0.000 0.000 0.260 7 G C -0.010 174.917 174.900 0.044 0.000 1.238 7 G CA -0.163 44.961 45.100 0.039 0.000 0.934 7 G HN 0.280 nan 8.290 nan 0.000 0.534 8 L N -1.167 120.092 121.223 0.060 0.000 3.635 8 L HA 0.187 4.527 4.340 0.000 0.000 0.338 8 L C 0.061 176.954 176.870 0.038 0.000 1.275 8 L CA -0.478 54.380 54.840 0.030 0.000 1.092 8 L CB 0.051 42.109 42.059 -0.001 0.000 1.465 8 L HN 0.651 nan 8.230 nan 0.000 0.625 9 Y N 1.389 121.671 120.300 -0.031 0.000 2.846 9 Y HA 0.077 4.627 4.550 0.000 0.000 0.352 9 Y C 1.315 177.196 175.900 -0.032 0.000 1.298 9 Y CA 0.794 58.875 58.100 -0.032 0.000 1.634 9 Y CB 0.171 38.619 38.460 -0.020 0.000 1.214 9 Y HN 0.349 nan 8.280 nan 0.000 0.529 10 T N 2.176 116.586 114.554 -0.240 0.000 3.397 10 T HA 0.011 4.361 4.350 0.000 0.000 0.197 10 T C 1.300 175.879 174.700 -0.201 0.000 0.837 10 T CA 0.947 62.900 62.100 -0.245 0.000 2.001 10 T CB -0.458 68.224 68.868 -0.311 0.000 1.845 10 T HN 0.723 nan 8.240 nan 0.000 0.444 11 H N 0.855 119.854 119.070 -0.118 0.000 2.325 11 H HA 0.099 4.655 4.556 0.000 0.000 0.296 11 H C 2.735 177.996 175.328 -0.112 0.000 1.053 11 H CA 1.953 57.946 56.048 -0.092 0.000 1.204 11 H CB -0.869 28.862 29.762 -0.052 0.000 1.383 11 H HN 0.451 nan 8.280 nan 0.000 0.532 12 S N 0.151 115.873 115.700 0.038 0.000 2.478 12 S HA 0.086 4.556 4.470 0.000 0.000 0.222 12 S C 1.173 175.693 174.600 -0.134 0.000 1.008 12 S CA 0.419 58.600 58.200 -0.032 0.000 0.928 12 S CB -0.482 62.717 63.200 -0.002 0.000 0.781 12 S HN 0.581 nan 8.310 nan 0.000 0.518 13 G N 2.666 111.322 108.800 -0.240 0.000 2.151 13 G HA2 0.003 3.963 3.960 0.000 0.000 0.269 13 G HA3 0.003 3.963 3.960 0.000 0.000 0.269 13 G C 0.801 175.097 174.900 -1.006 0.000 1.069 13 G CA -0.178 44.489 45.100 -0.723 0.000 1.080 13 G HN 0.432 nan 8.290 nan 0.000 0.405 14 E N 2.003 121.841 120.200 -0.604 0.000 2.068 14 E HA -0.290 4.060 4.350 0.000 0.000 0.207 14 E C 2.556 179.022 176.600 -0.224 0.000 1.032 14 E CA 1.292 57.555 56.400 -0.228 0.000 0.839 14 E CB -0.863 28.855 29.700 0.030 0.000 0.758 14 E HN 0.586 nan 8.360 nan 0.000 0.457 15 c N 1.557 120.036 118.600 -0.202 0.000 2.268 15 c HA -0.270 4.300 4.570 0.000 0.000 0.257 15 c C 1.795 175.857 174.090 -0.047 0.000 1.097 15 c CA 0.911 57.236 56.329 -0.006 0.000 1.787 15 c CB -0.804 41.798 42.510 0.153 0.000 1.664 15 c HN 0.516 nan 8.230 nan 0.000 0.381 16 c N 1.772 120.324 118.600 -0.081 0.000 2.653 16 c HA 0.508 5.078 4.570 0.000 0.000 0.421 16 c C 0.692 174.749 174.090 -0.055 0.000 1.334 16 c CA -0.016 56.281 56.329 -0.052 0.000 1.885 16 c CB -0.520 41.960 42.510 -0.051 0.000 2.645 16 c HN 0.771 nan 8.230 nan 0.000 0.601 17 K N 1.902 122.284 120.400 -0.029 0.000 2.270 17 K HA 0.632 4.952 4.320 0.000 0.000 0.276 17 K C 0.207 176.799 176.600 -0.013 0.000 1.023 17 K CA 0.286 56.559 56.287 -0.022 0.000 0.955 17 K CB 0.307 32.799 32.500 -0.013 0.000 0.975 17 K HN 1.163 nan 8.250 nan 0.000 0.471 18 A N 0.401 123.215 122.820 -0.010 0.000 2.264 18 A HA 0.586 4.906 4.320 0.000 0.000 0.304 18 A C -0.206 177.374 177.584 -0.007 0.000 1.100 18 A CA -0.463 51.574 52.037 0.000 0.000 0.839 18 A CB 0.515 19.513 19.000 -0.003 0.000 1.121 18 A HN 0.892 nan 8.150 nan 0.000 0.496 19 c N 1.486 120.080 118.600 -0.009 0.000 2.307 19 c HA 0.360 4.930 4.570 0.000 0.000 0.340 19 c C 0.967 175.047 174.090 -0.016 0.000 1.275 19 c CA -0.663 55.658 56.329 -0.013 0.000 1.811 19 c CB -0.862 41.638 42.510 -0.016 0.000 2.372 19 c HN 1.003 nan 8.230 nan 0.000 0.531 20 N N 1.007 119.700 118.700 -0.012 0.000 2.381 20 N HA 0.337 5.077 4.740 0.000 0.000 0.289 20 N C -0.611 174.895 175.510 -0.006 0.000 1.288 20 N CA -0.941 52.103 53.050 -0.011 0.000 0.960 20 N CB 0.139 38.622 38.487 -0.007 0.000 1.116 20 N HN 0.332 nan 8.380 nan 0.000 0.557 21 L N 0.777 122.000 121.223 0.001 0.000 2.490 21 L HA 0.094 4.434 4.340 0.000 0.000 0.274 21 L C 1.562 178.443 176.870 0.019 0.000 1.201 21 L CA 1.121 55.969 54.840 0.015 0.000 0.869 21 L CB -0.543 41.528 42.059 0.020 0.000 1.123 21 L HN 0.925 nan 8.230 nan 0.000 0.484 22 G N 2.515 111.334 108.800 0.032 0.000 2.176 22 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 22 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 22 G C 0.273 175.182 174.900 0.016 0.000 0.979 22 G CA 0.129 45.250 45.100 0.036 0.000 0.641 22 G HN 0.563 nan 8.290 nan 0.000 0.530 23 E N -0.908 119.292 120.200 0.000 0.000 2.367 23 E HA 0.640 4.990 4.350 0.000 0.000 0.273 23 E C 0.195 176.777 176.600 -0.029 0.000 0.903 23 E CA -0.356 56.036 56.400 -0.012 0.000 0.764 23 E CB 2.064 31.759 29.700 -0.009 0.000 1.252 23 E HN 0.574 nan 8.360 nan 0.000 0.446 24 G N -0.055 108.724 108.800 -0.036 0.000 2.605 24 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 24 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 24 G C -0.777 174.103 174.900 -0.033 0.000 1.304 24 G CA -0.769 44.303 45.100 -0.048 0.000 0.941 24 G HN 0.422 nan 8.290 nan 0.000 0.475 25 V N 0.089 119.985 119.914 -0.031 0.000 2.508 25 V HA 0.614 4.735 4.120 0.000 0.000 0.281 25 V C 0.928 177.009 176.094 -0.021 0.000 1.041 25 V CA 0.689 62.977 62.300 -0.020 0.000 1.016 25 V CB 0.711 32.526 31.823 -0.013 0.000 0.984 25 V HN 1.215 nan 8.190 nan 0.000 0.478 26 A N 4.333 127.143 122.820 -0.016 0.000 1.887 26 A HA 0.295 4.615 4.320 0.000 0.000 0.210 26 A C 1.163 178.740 177.584 -0.012 0.000 1.221 26 A CA 0.433 52.462 52.037 -0.014 0.000 0.635 26 A CB -0.088 18.905 19.000 -0.012 0.000 0.881 26 A HN 0.887 nan 8.150 nan 0.000 0.456 27 Q N 0.091 119.885 119.800 -0.009 0.000 2.330 27 Q HA 0.432 4.772 4.340 0.000 0.000 0.269 27 Q C -2.712 173.283 176.000 -0.008 0.000 1.022 27 Q CA -2.386 53.413 55.803 -0.008 0.000 0.796 27 Q CB 2.332 31.067 28.738 -0.006 0.000 1.271 27 Q HN 0.212 nan 8.270 nan 0.000 0.450 28 P HA 0.019 nan 4.420 nan 0.000 0.282 28 P C -0.422 176.874 177.300 -0.007 0.000 1.286 28 P CA -0.579 62.516 63.100 -0.008 0.000 0.777 28 P CB 0.535 32.229 31.700 -0.009 0.000 1.184 29 c N 1.190 119.784 118.600 -0.009 0.000 2.663 29 c HA 0.283 4.853 4.570 0.000 0.000 0.379 29 c C 1.849 175.936 174.090 -0.005 0.000 1.255 29 c CA 0.833 57.158 56.329 -0.007 0.000 1.503 29 c CB -1.884 40.620 42.510 -0.010 0.000 2.187 29 c HN 0.632 nan 8.230 nan 0.000 0.580 30 G N 2.869 111.668 108.800 -0.003 0.000 2.672 30 G HA2 0.321 4.282 3.960 0.000 0.000 0.200 30 G HA3 0.321 4.282 3.960 0.000 0.000 0.200 30 G C 1.352 176.252 174.900 -0.000 0.000 1.819 30 G CA 0.776 45.875 45.100 -0.002 0.000 0.902 30 G HN 0.709 nan 8.290 nan 0.000 0.512 31 A N -0.487 122.333 122.820 0.001 0.000 1.920 31 A HA 0.282 4.602 4.320 0.000 0.000 0.209 31 A C 1.423 179.009 177.584 0.004 0.000 1.229 31 A CA 0.170 52.209 52.037 0.003 0.000 0.671 31 A CB -0.395 18.607 19.000 0.002 0.000 0.886 31 A HN 0.369 nan 8.150 nan 0.000 0.461 32 N N 0.554 119.255 118.700 0.002 0.000 2.260 32 N HA 0.060 4.800 4.740 0.000 0.000 0.230 32 N C 0.239 175.750 175.510 0.002 0.000 1.323 32 N CA 0.162 53.213 53.050 0.003 0.000 0.897 32 N CB 0.087 38.575 38.487 0.001 0.000 1.146 32 N HN 0.575 nan 8.380 nan 0.000 0.460 33 Q N -0.721 119.080 119.800 0.002 0.000 2.189 33 Q HA 0.211 4.551 4.340 0.000 0.000 0.193 33 Q C -0.287 175.712 176.000 -0.003 0.000 1.034 33 Q CA -0.603 55.200 55.803 0.000 0.000 1.062 33 Q CB 0.567 29.306 28.738 0.001 0.000 1.118 33 Q HN 0.713 nan 8.270 nan 0.000 0.569 34 T N -1.494 113.057 114.554 -0.005 0.000 2.869 34 T HA 0.411 4.761 4.350 0.000 0.000 0.295 34 T C -0.270 174.426 174.700 -0.005 0.000 0.987 34 T CA -0.790 61.306 62.100 -0.006 0.000 1.109 34 T CB 0.594 69.458 68.868 -0.007 0.000 0.932 34 T HN 0.252 nan 8.240 nan 0.000 0.518 35 V N 3.344 123.255 119.914 -0.006 0.000 2.398 35 V HA 0.389 4.509 4.120 0.000 0.000 0.286 35 V C 0.480 176.569 176.094 -0.008 0.000 1.026 35 V CA -1.055 61.241 62.300 -0.006 0.000 0.868 35 V CB 0.715 32.534 31.823 -0.006 0.000 0.982 35 V HN 1.135 nan 8.190 nan 0.000 0.443 36 c N 4.473 123.069 118.600 -0.008 0.000 2.364 36 c HA 0.785 5.355 4.570 0.000 0.000 0.356 36 c C 0.225 174.310 174.090 -0.008 0.000 1.201 36 c CA -0.548 55.775 56.329 -0.009 0.000 2.227 36 c CB 0.595 43.100 42.510 -0.008 0.000 2.387 36 c HN 1.062 nan 8.230 nan 0.000 0.546 37 E N 2.037 122.231 120.200 -0.010 0.000 2.356 37 E HA 0.541 4.891 4.350 0.000 0.000 0.275 37 E C -3.080 173.515 176.600 -0.007 0.000 0.904 37 E CA -1.688 54.707 56.400 -0.008 0.000 0.757 37 E CB 1.727 31.422 29.700 -0.009 0.000 1.232 37 E HN 0.375 nan 8.360 nan 0.000 0.442 38 P HA 0.077 nan 4.420 nan 0.000 0.271 38 P C -0.141 177.160 177.300 0.003 0.000 1.216 38 P CA -0.354 62.747 63.100 0.002 0.000 0.776 38 P CB 0.641 32.344 31.700 0.005 0.000 0.881 39 c N 3.221 121.825 118.600 0.008 0.000 2.657 39 c HA 0.222 4.792 4.570 0.000 0.000 0.404 39 c C 1.143 175.249 174.090 0.027 0.000 1.291 39 c CA -0.457 55.880 56.329 0.013 0.000 2.218 39 c CB -0.460 42.063 42.510 0.023 0.000 2.687 39 c HN 0.535 nan 8.230 nan 0.000 0.634 40 L N 2.816 124.058 121.223 0.030 0.000 2.257 40 L HA 0.225 4.565 4.340 0.000 0.000 0.290 40 L C 0.101 176.997 176.870 0.043 0.000 1.044 40 L CA -0.019 54.838 54.840 0.030 0.000 0.810 40 L CB 0.492 42.565 42.059 0.023 0.000 1.193 40 L HN 0.797 nan 8.230 nan 0.000 0.425 41 D N 3.370 123.791 120.400 0.036 0.000 2.502 41 D HA -0.059 4.581 4.640 0.000 0.000 0.249 41 D C 1.093 177.414 176.300 0.035 0.000 1.188 41 D CA 1.394 55.417 54.000 0.037 0.000 0.890 41 D CB 0.555 41.370 40.800 0.025 0.000 1.140 41 D HN 0.735 nan 8.370 nan 0.000 0.505 42 S N 0.913 116.638 115.700 0.042 0.000 3.261 42 S HA -0.302 4.169 4.470 0.000 0.000 0.287 42 S C 0.878 175.506 174.600 0.047 0.000 1.281 42 S CA 1.459 59.680 58.200 0.036 0.000 1.053 42 S CB -2.464 60.747 63.200 0.019 0.000 1.251 42 S HN 1.110 nan 8.310 nan 0.000 0.659 43 V N -4.059 115.891 119.914 0.060 0.000 3.359 43 V HA 0.595 4.716 4.120 0.000 0.000 0.245 43 V C 0.710 176.863 176.094 0.097 0.000 1.247 43 V CA 0.936 63.274 62.300 0.063 0.000 1.145 43 V CB 0.985 32.832 31.823 0.040 0.000 0.906 43 V HN 0.588 nan 8.190 nan 0.000 0.464 44 T N 1.858 116.477 114.554 0.108 0.000 2.909 44 T HA 0.755 5.105 4.350 0.000 0.000 0.299 44 T C -1.420 173.395 174.700 0.193 0.000 1.073 44 T CA -0.184 61.981 62.100 0.109 0.000 0.999 44 T CB 1.893 70.776 68.868 0.024 0.000 1.098 44 T HN 0.626 nan 8.240 nan 0.000 0.477 45 F N -0.033 119.915 119.950 -0.004 0.000 2.613 45 F HA 0.848 5.375 4.527 0.000 0.000 0.310 45 F C -0.707 175.090 175.800 -0.006 0.000 1.085 45 F CA -0.919 57.078 58.000 -0.005 0.000 0.945 45 F CB 1.697 40.694 39.000 -0.005 0.000 1.298 45 F HN 0.426 nan 8.300 nan 0.000 0.455 46 S N 1.279 116.992 115.700 0.021 0.000 2.707 46 S HA 0.319 4.789 4.470 0.000 0.000 0.303 46 S C -0.668 173.997 174.600 0.109 0.000 1.132 46 S CA -0.560 57.601 58.200 -0.065 0.000 1.046 46 S CB 0.711 63.868 63.200 -0.072 0.000 1.004 46 S HN 0.773 nan 8.310 nan 0.000 0.483 47 D N 3.426 123.926 120.400 0.168 0.000 2.388 47 D HA 0.226 4.866 4.640 0.000 0.000 0.221 47 D C 0.096 176.436 176.300 0.067 0.000 1.133 47 D CA -0.099 54.001 54.000 0.167 0.000 0.831 47 D CB 0.278 41.230 40.800 0.254 0.000 0.962 47 D HN 0.246 nan 8.370 nan 0.000 0.502 48 V N 0.177 120.104 119.914 0.021 0.000 2.925 48 V HA 0.312 4.432 4.120 0.000 0.000 0.311 48 V C -0.649 175.423 176.094 -0.037 0.000 1.104 48 V CA -1.039 61.249 62.300 -0.019 0.000 0.954 48 V CB 2.852 34.654 31.823 -0.035 0.000 1.022 48 V HN -0.085 nan 8.190 nan 0.000 0.427 49 V N 3.960 123.841 119.914 -0.055 0.000 2.348 49 V HA 0.676 4.796 4.120 0.000 0.000 0.270 49 V C 0.117 176.153 176.094 -0.095 0.000 1.037 49 V CA 0.259 62.525 62.300 -0.058 0.000 0.872 49 V CB 1.141 32.934 31.823 -0.049 0.000 1.002 49 V HN 0.898 nan 8.190 nan 0.000 0.464 50 S N 3.998 119.659 115.700 -0.065 0.000 2.550 50 S HA 0.731 5.201 4.470 0.000 0.000 0.270 50 S C 0.205 174.819 174.600 0.023 0.000 1.145 50 S CA 0.194 58.360 58.200 -0.057 0.000 0.852 50 S CB 2.157 65.317 63.200 -0.068 0.000 1.119 50 S HN 0.862 nan 8.310 nan 0.000 0.465 51 A N 1.719 124.606 122.820 0.112 0.000 2.430 51 A HA 0.328 4.648 4.320 0.000 0.000 0.243 51 A C 1.358 178.975 177.584 0.054 0.000 1.254 51 A CA 0.828 52.906 52.037 0.069 0.000 0.914 51 A CB -0.466 18.568 19.000 0.057 0.000 0.998 51 A HN 1.117 nan 8.150 nan 0.000 0.515 52 T N -3.652 110.951 114.554 0.082 0.000 2.969 52 T HA 0.170 4.520 4.350 0.000 0.000 0.250 52 T C 0.309 175.016 174.700 0.013 0.000 1.021 52 T CA -0.140 61.985 62.100 0.041 0.000 1.003 52 T CB -0.024 68.875 68.868 0.052 0.000 1.040 52 T HN 0.204 nan 8.240 nan 0.000 0.492 53 E N 4.153 124.356 120.200 0.004 0.000 2.217 53 E HA 0.247 4.597 4.350 0.000 0.000 0.279 53 E C -2.343 174.226 176.600 -0.053 0.000 1.068 53 E CA -1.875 54.505 56.400 -0.033 0.000 0.882 53 E CB 1.073 30.742 29.700 -0.051 0.000 1.039 53 E HN 0.398 nan 8.360 nan 0.000 0.418 54 P HA 0.061 nan 4.420 nan 0.000 0.274 54 P C 0.023 177.249 177.300 -0.123 0.000 1.246 54 P CA -0.528 62.527 63.100 -0.074 0.000 0.795 54 P CB 0.643 32.305 31.700 -0.063 0.000 1.006 55 c N 1.449 119.975 118.600 -0.122 0.000 2.597 55 c HA 0.042 4.612 4.570 0.000 0.000 0.412 55 c C 1.208 175.152 174.090 -0.243 0.000 1.348 55 c CA 0.488 56.708 56.329 -0.181 0.000 1.769 55 c CB -1.618 40.827 42.510 -0.107 0.000 2.641 55 c HN 0.470 nan 8.230 nan 0.000 0.612 56 K N 4.372 124.492 120.400 -0.467 0.000 2.118 56 K HA 0.476 4.797 4.320 0.000 0.000 0.254 56 K C -2.339 174.095 176.600 -0.277 0.000 0.961 56 K CA -1.097 54.907 56.287 -0.470 0.000 0.876 56 K CB 1.102 33.133 32.500 -0.781 0.000 1.077 56 K HN 0.424 nan 8.250 nan 0.000 0.440 57 P HA 0.106 nan 4.420 nan 0.000 0.279 57 P C -0.540 176.921 177.300 0.268 0.000 1.239 57 P CA -0.506 62.640 63.100 0.076 0.000 0.789 57 P CB 0.559 32.288 31.700 0.050 0.000 0.933 58 c N 2.365 121.129 118.600 0.272 0.000 2.611 58 c HA 0.086 4.656 4.570 0.000 0.000 0.416 58 c C 1.309 175.479 174.090 0.134 0.000 1.366 58 c CA 0.440 56.910 56.329 0.234 0.000 1.761 58 c CB -1.214 41.364 42.510 0.114 0.000 2.619 58 c HN 0.542 nan 8.230 nan 0.000 0.606 59 T N 3.994 118.597 114.554 0.081 0.000 2.919 59 T HA 0.113 4.463 4.350 0.000 0.000 0.302 59 T C 0.124 174.830 174.700 0.010 0.000 1.031 59 T CA 0.052 62.178 62.100 0.043 0.000 1.127 59 T CB 0.395 69.268 68.868 0.008 0.000 0.952 59 T HN 0.641 nan 8.240 nan 0.000 0.540 60 E N 1.206 121.414 120.200 0.012 0.000 2.156 60 E HA 0.207 4.558 4.350 0.000 0.000 0.279 60 E C -0.511 176.085 176.600 -0.008 0.000 0.965 60 E CA -0.530 55.871 56.400 0.001 0.000 0.789 60 E CB 0.915 30.618 29.700 0.005 0.000 1.098 60 E HN 0.655 nan 8.360 nan 0.000 0.397 61 c N 5.203 123.795 118.600 -0.014 0.000 2.667 61 c HA 0.138 4.708 4.570 0.000 0.000 0.392 61 c C 0.215 174.293 174.090 -0.020 0.000 1.332 61 c CA -0.576 55.742 56.329 -0.018 0.000 1.594 61 c CB -1.642 40.858 42.510 -0.017 0.000 2.345 61 c HN 0.409 nan 8.230 nan 0.000 0.594 62 L N 2.985 124.192 121.223 -0.026 0.000 2.334 62 L HA 0.842 5.182 4.340 0.000 0.000 0.270 62 L C 1.081 177.917 176.870 -0.057 0.000 1.018 62 L CA 1.403 56.222 54.840 -0.034 0.000 0.811 62 L CB 0.663 42.704 42.059 -0.029 0.000 1.271 62 L HN 0.931 nan 8.230 nan 0.000 0.443 63 G N 1.556 110.317 108.800 -0.065 0.000 2.559 63 G HA2 -0.288 3.672 3.960 0.000 0.000 0.282 63 G HA3 -0.288 3.672 3.960 0.000 0.000 0.282 63 G C 0.559 175.367 174.900 -0.153 0.000 1.177 63 G CA 0.181 45.220 45.100 -0.102 0.000 0.960 63 G HN 0.555 nan 8.290 nan 0.000 0.540 64 L N 2.062 123.146 121.223 -0.232 0.000 2.660 64 L HA 0.282 4.622 4.340 0.000 0.000 0.238 64 L C 1.071 177.803 176.870 -0.229 0.000 1.161 64 L CA 0.291 54.899 54.840 -0.387 0.000 0.937 64 L CB -0.491 41.223 42.059 -0.576 0.000 1.122 64 L HN 0.369 nan 8.230 nan 0.000 0.435 65 Q N -0.507 119.220 119.800 -0.121 0.000 2.348 65 Q HA 0.559 4.899 4.340 0.000 0.000 0.271 65 Q C -0.750 175.237 176.000 -0.021 0.000 1.067 65 Q CA -0.443 55.326 55.803 -0.057 0.000 0.839 65 Q CB 2.779 31.490 28.738 -0.045 0.000 1.354 65 Q HN 0.042 nan 8.270 nan 0.000 0.447 66 S N 1.082 116.785 115.700 0.005 0.000 2.600 66 S HA 0.519 4.989 4.470 0.000 0.000 0.300 66 S C -0.767 173.838 174.600 0.009 0.000 1.087 66 S CA -0.747 57.464 58.200 0.018 0.000 0.965 66 S CB 1.519 64.747 63.200 0.048 0.000 1.089 66 S HN 0.601 nan 8.310 nan 0.000 0.496 67 M N 2.629 122.232 119.600 0.005 0.000 2.146 67 M HA 0.245 4.725 4.480 0.000 0.000 0.357 67 M C 0.546 176.847 176.300 0.002 0.000 1.261 67 M CA 0.018 55.315 55.300 -0.004 0.000 1.106 67 M CB 0.659 33.253 32.600 -0.010 0.000 1.612 67 M HN 0.757 nan 8.290 nan 0.000 0.470 68 S N 3.049 118.748 115.700 -0.002 0.000 2.540 68 S HA 0.552 5.022 4.470 0.000 0.000 0.222 68 S C 0.081 174.675 174.600 -0.009 0.000 1.008 68 S CA 0.011 58.212 58.200 0.002 0.000 0.939 68 S CB 0.413 63.619 63.200 0.009 0.000 0.865 68 S HN 0.812 nan 8.310 nan 0.000 0.499 69 A N 1.855 124.662 122.820 -0.022 0.000 2.465 69 A HA 0.748 5.068 4.320 0.000 0.000 0.292 69 A C -3.411 174.146 177.584 -0.045 0.000 1.041 69 A CA -1.457 50.561 52.037 -0.032 0.000 0.718 69 A CB 1.085 20.062 19.000 -0.038 0.000 1.266 69 A HN 0.178 nan 8.150 nan 0.000 0.403 70 P HA 0.291 nan 4.420 nan 0.000 0.279 70 P C 0.146 177.406 177.300 -0.066 0.000 1.239 70 P CA -0.417 62.658 63.100 -0.042 0.000 0.789 70 P CB 0.730 32.416 31.700 -0.024 0.000 0.933 71 c N 4.464 123.016 118.600 -0.079 0.000 2.592 71 c HA 0.273 4.843 4.570 0.000 0.000 0.408 71 c C 0.616 174.675 174.090 -0.052 0.000 1.436 71 c CA 0.324 56.584 56.329 -0.114 0.000 1.595 71 c CB -1.884 40.569 42.510 -0.095 0.000 2.487 71 c HN 0.470 nan 8.230 nan 0.000 0.610 72 V N 6.072 125.952 119.914 -0.057 0.000 3.155 72 V HA 0.476 4.596 4.120 0.000 0.000 0.313 72 V C 1.123 177.249 176.094 0.053 0.000 1.162 72 V CA 0.180 62.480 62.300 -0.000 0.000 1.048 72 V CB 1.934 33.749 31.823 -0.012 0.000 1.092 72 V HN 0.961 nan 8.190 nan 0.000 0.447 73 E N 1.974 122.213 120.200 0.065 0.000 2.171 73 E HA -0.169 4.181 4.350 0.000 0.000 0.197 73 E C 1.088 177.769 176.600 0.135 0.000 0.997 73 E CA 2.110 58.568 56.400 0.096 0.000 0.810 73 E CB -0.071 29.663 29.700 0.057 0.000 0.738 73 E HN 0.809 nan 8.360 nan 0.000 0.467 74 A N 0.327 123.210 122.820 0.104 0.000 2.431 74 A HA 0.175 4.495 4.320 0.000 0.000 0.239 74 A C -0.328 177.329 177.584 0.120 0.000 1.230 74 A CA -0.268 51.842 52.037 0.123 0.000 0.928 74 A CB 0.534 19.574 19.000 0.066 0.000 1.006 74 A HN 0.194 nan 8.150 nan 0.000 0.520 75 D N 0.068 120.479 120.400 0.019 0.000 2.934 75 D HA 0.134 4.775 4.640 0.000 0.000 0.230 75 D C -1.555 174.398 176.300 -0.579 0.000 1.204 75 D CA -0.486 53.404 54.000 -0.184 0.000 0.873 75 D CB 1.583 42.308 40.800 -0.124 0.000 1.645 75 D HN 0.118 nan 8.370 nan 0.000 0.502 76 D N 0.697 120.400 120.400 -1.161 0.000 2.390 76 D HA 0.156 4.796 4.640 0.000 0.000 0.236 76 D C 0.021 176.035 176.300 -0.476 0.000 1.189 76 D CA 0.055 53.348 54.000 -1.178 0.000 0.887 76 D CB 1.100 41.321 40.800 -0.965 0.000 1.198 76 D HN 0.410 nan 8.370 nan 0.000 0.444 77 A N 1.994 124.621 122.820 -0.322 0.000 2.507 77 A HA 0.198 4.519 4.320 0.000 0.000 0.235 77 A C -0.093 177.407 177.584 -0.140 0.000 1.070 77 A CA -0.191 51.744 52.037 -0.170 0.000 0.768 77 A CB 0.417 19.353 19.000 -0.107 0.000 1.011 77 A HN 0.330 nan 8.150 nan 0.000 0.502 78 V N 1.996 121.854 119.914 -0.093 0.000 2.370 78 V HA 0.255 4.375 4.120 0.000 0.000 0.283 78 V C 0.067 176.136 176.094 -0.043 0.000 1.023 78 V CA -0.607 61.653 62.300 -0.065 0.000 0.857 78 V CB 0.622 32.414 31.823 -0.051 0.000 0.985 78 V HN 0.994 nan 8.190 nan 0.000 0.443 79 c N 5.612 124.191 118.600 -0.035 0.000 2.370 79 c HA 0.903 5.473 4.570 0.000 0.000 0.354 79 c C 0.429 174.513 174.090 -0.010 0.000 1.218 79 c CA -0.765 55.552 56.329 -0.021 0.000 2.154 79 c CB 0.955 43.452 42.510 -0.022 0.000 2.391 79 c HN 1.081 nan 8.230 nan 0.000 0.540 80 R N 0.764 121.265 120.500 0.002 0.000 2.808 80 R HA 0.669 5.009 4.340 0.000 0.000 0.272 80 R C -1.393 174.920 176.300 0.021 0.000 0.995 80 R CA -0.345 55.763 56.100 0.014 0.000 0.917 80 R CB -0.220 30.096 30.300 0.026 0.000 1.217 80 R HN 0.598 nan 8.270 nan 0.000 0.471 81 c N 2.101 120.719 118.600 0.029 0.000 2.653 81 c HA 0.580 5.150 4.570 0.000 0.000 0.421 81 c C 1.282 175.425 174.090 0.089 0.000 1.334 81 c CA 0.483 56.832 56.329 0.033 0.000 1.885 81 c CB -0.315 42.216 42.510 0.034 0.000 2.645 81 c HN 0.835 nan 8.230 nan 0.000 0.601 82 A N 3.634 126.510 122.820 0.094 0.000 2.292 82 A HA 0.322 4.642 4.320 0.000 0.000 0.265 82 A C -0.351 177.405 177.584 0.286 0.000 1.133 82 A CA -0.264 51.879 52.037 0.177 0.000 0.807 82 A CB -0.104 18.985 19.000 0.149 0.000 1.102 82 A HN 0.920 nan 8.150 nan 0.000 0.502 83 Y N -0.019 120.392 120.300 0.185 0.000 2.569 83 Y HA 0.378 4.928 4.550 0.000 0.000 0.332 83 Y C 1.248 177.247 175.900 0.165 0.000 1.120 83 Y CA 1.064 59.262 58.100 0.164 0.000 1.416 83 Y CB 0.039 38.576 38.460 0.128 0.000 1.210 83 Y HN 1.379 nan 8.280 nan 0.000 0.528 84 G N 3.592 111.947 108.800 -0.743 0.000 2.184 84 G HA2 -0.243 3.718 3.960 0.000 0.000 0.206 84 G HA3 -0.243 3.718 3.960 0.000 0.000 0.206 84 G C -0.815 173.532 174.900 -0.922 0.000 0.995 84 G CA -0.055 44.478 45.100 -0.944 0.000 0.651 84 G HN 0.663 nan 8.290 nan 0.000 0.511 85 Y N -0.615 119.570 120.300 -0.192 0.000 2.581 85 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 85 Y C 0.049 175.995 175.900 0.076 0.000 1.036 85 Y CA -1.254 56.820 58.100 -0.043 0.000 1.042 85 Y CB 1.625 40.053 38.460 -0.054 0.000 1.289 85 Y HN 0.425 nan 8.280 nan 0.000 0.471 86 Y N -1.332 119.011 120.300 0.073 0.000 2.609 86 Y HA 0.550 5.100 4.550 0.000 0.000 0.342 86 Y C -0.901 175.030 175.900 0.052 0.000 1.058 86 Y CA -1.550 56.572 58.100 0.036 0.000 1.055 86 Y CB 1.664 40.120 38.460 -0.007 0.000 1.292 86 Y HN 0.568 nan 8.280 nan 0.000 0.476 87 Q N 2.849 122.632 119.800 -0.028 0.000 2.423 87 Q HA 0.089 4.430 4.340 0.000 0.000 0.235 87 Q C -0.994 174.901 176.000 -0.175 0.000 1.100 87 Q CA -0.514 55.217 55.803 -0.120 0.000 0.908 87 Q CB 0.311 29.037 28.738 -0.019 0.000 1.312 87 Q HN 0.710 nan 8.270 nan 0.000 0.497 88 D N 4.047 124.207 120.400 -0.400 0.000 2.342 88 D HA -0.050 4.590 4.640 0.000 0.000 0.260 88 D C 0.654 176.899 176.300 -0.092 0.000 1.278 88 D CA 0.227 54.073 54.000 -0.258 0.000 0.910 88 D CB 0.870 41.467 40.800 -0.338 0.000 1.079 88 D HN 0.545 nan 8.370 nan 0.000 0.496 89 E N 2.831 123.021 120.200 -0.016 0.000 2.049 89 E HA -0.242 4.108 4.350 0.000 0.000 0.198 89 E C 0.892 177.474 176.600 -0.029 0.000 1.007 89 E CA 0.980 57.371 56.400 -0.015 0.000 0.809 89 E CB 0.003 29.710 29.700 0.011 0.000 0.749 89 E HN 0.533 nan 8.360 nan 0.000 0.450 90 E N 0.913 121.106 120.200 -0.012 0.000 2.401 90 E HA -0.038 4.312 4.350 0.000 0.000 0.203 90 E C -0.246 176.331 176.600 -0.038 0.000 1.229 90 E CA 0.194 56.584 56.400 -0.016 0.000 1.000 90 E CB -0.418 29.286 29.700 0.006 0.000 1.052 90 E HN 0.122 nan 8.360 nan 0.000 0.497 91 T N -4.689 109.823 114.554 -0.069 0.000 2.648 91 T HA 0.401 4.752 4.350 0.000 0.000 0.300 91 T C 0.808 175.406 174.700 -0.170 0.000 1.751 91 T CA -0.179 61.852 62.100 -0.115 0.000 0.959 91 T CB 0.144 68.953 68.868 -0.098 0.000 1.888 91 T HN -0.089 nan 8.240 nan 0.000 0.480 92 G N -0.105 108.505 108.800 -0.317 0.000 2.453 92 G HA2 0.157 4.117 3.960 0.000 0.000 0.215 92 G HA3 0.157 4.117 3.960 0.000 0.000 0.215 92 G C 0.661 175.413 174.900 -0.245 0.000 1.147 92 G CA 0.599 45.488 45.100 -0.351 0.000 0.802 92 G HN 0.713 nan 8.290 nan 0.000 0.535 93 H N -1.070 117.949 119.070 -0.084 0.000 2.683 93 H HA 0.562 5.118 4.556 0.000 0.000 0.276 93 H C -0.425 174.813 175.328 -0.150 0.000 1.564 93 H CA -1.056 54.930 56.048 -0.103 0.000 1.590 93 H CB 0.516 30.226 29.762 -0.088 0.000 1.692 93 H HN -0.014 nan 8.280 nan 0.000 0.871 94 c N 1.381 119.984 118.600 0.006 0.000 2.522 94 c HA 0.248 4.818 4.570 0.000 0.000 0.344 94 c C 0.154 174.221 174.090 -0.039 0.000 1.104 94 c CA -0.776 55.488 56.329 -0.109 0.000 1.317 94 c CB 0.359 42.812 42.510 -0.096 0.000 1.896 94 c HN 0.613 nan 8.230 nan 0.000 0.443 95 E N 1.436 121.562 120.200 -0.124 0.000 2.342 95 E HA 0.532 4.882 4.350 0.000 0.000 0.257 95 E C 0.189 176.940 176.600 0.252 0.000 1.150 95 E CA -0.347 56.083 56.400 0.051 0.000 0.926 95 E CB 0.930 30.624 29.700 -0.010 0.000 1.074 95 E HN 0.788 nan 8.360 nan 0.000 0.449 96 A N 0.934 123.837 122.820 0.137 0.000 2.462 96 A HA 0.083 4.403 4.320 0.000 0.000 0.243 96 A C -0.093 177.412 177.584 -0.131 0.000 1.076 96 A CA -0.501 51.374 52.037 -0.270 0.000 0.773 96 A CB 0.066 18.924 19.000 -0.236 0.000 1.010 96 A HN 0.680 nan 8.150 nan 0.000 0.493 97 c N 2.785 121.180 118.600 -0.342 0.000 2.633 97 c HA 0.242 4.812 4.570 0.000 0.000 0.415 97 c C 1.359 175.290 174.090 -0.265 0.000 1.393 97 c CA -0.193 55.943 56.329 -0.321 0.000 1.700 97 c CB -1.360 40.721 42.510 -0.714 0.000 2.541 97 c HN 0.860 nan 8.230 nan 0.000 0.603 98 S N 2.114 117.724 115.700 -0.150 0.000 2.563 98 S HA 0.235 4.705 4.470 0.000 0.000 0.284 98 S C 0.297 174.862 174.600 -0.060 0.000 1.331 98 S CA -0.519 57.630 58.200 -0.086 0.000 1.047 98 S CB 0.378 63.540 63.200 -0.064 0.000 0.859 98 S HN 0.799 nan 8.310 nan 0.000 0.514 99 V N 0.069 119.975 119.914 -0.014 0.000 2.743 99 V HA 0.480 4.600 4.120 0.000 0.000 0.301 99 V C 0.000 176.101 176.094 0.012 0.000 1.057 99 V CA -1.110 61.208 62.300 0.030 0.000 1.006 99 V CB 0.712 32.559 31.823 0.040 0.000 1.024 99 V HN 0.902 nan 8.190 nan 0.000 0.473 100 c N 4.723 123.332 118.600 0.015 0.000 2.416 100 c HA 0.411 4.981 4.570 0.000 0.000 0.355 100 c C 0.792 174.886 174.090 0.006 0.000 1.211 100 c CA -0.598 55.730 56.329 -0.001 0.000 1.699 100 c CB -1.719 40.782 42.510 -0.014 0.000 2.310 100 c HN 0.919 nan 8.230 nan 0.000 0.539 101 E N 1.303 121.509 120.200 0.009 0.000 2.435 101 E HA 0.078 4.428 4.350 0.000 0.000 0.256 101 E C 0.257 176.877 176.600 0.034 0.000 1.245 101 E CA -0.106 56.304 56.400 0.017 0.000 0.989 101 E CB 0.487 30.194 29.700 0.011 0.000 0.983 101 E HN 0.451 nan 8.360 nan 0.000 0.480 102 V N 1.064 121.008 119.914 0.049 0.000 2.681 102 V HA 0.036 4.156 4.120 0.000 0.000 0.306 102 V C 1.566 177.738 176.094 0.130 0.000 1.077 102 V CA 2.053 64.412 62.300 0.098 0.000 1.224 102 V CB -0.128 31.755 31.823 0.100 0.000 0.879 102 V HN 0.981 nan 8.190 nan 0.000 0.494 103 G N 3.850 112.756 108.800 0.178 0.000 2.199 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 103 G C 0.255 175.210 174.900 0.091 0.000 0.982 103 G CA 0.210 45.423 45.100 0.189 0.000 0.632 103 G HN 0.859 nan 8.290 nan 0.000 0.529 104 S N -0.704 115.026 115.700 0.050 0.000 2.568 104 S HA 0.855 5.325 4.470 0.000 0.000 0.293 104 S C 0.255 174.843 174.600 -0.019 0.000 1.089 104 S CA 0.064 58.269 58.200 0.009 0.000 0.945 104 S CB 2.186 65.389 63.200 0.005 0.000 1.077 104 S HN 1.512 nan 8.310 nan 0.000 0.485 105 G N 0.418 109.192 108.800 -0.044 0.000 2.694 105 G HA2 0.597 4.557 3.960 0.000 0.000 0.290 105 G HA3 0.597 4.557 3.960 0.000 0.000 0.290 105 G C -1.539 173.317 174.900 -0.073 0.000 1.386 105 G CA -0.777 44.284 45.100 -0.064 0.000 0.872 105 G HN 0.591 nan 8.290 nan 0.000 0.475 106 L N 0.492 121.672 121.223 -0.071 0.000 2.514 106 L HA 0.320 4.660 4.340 0.000 0.000 0.280 106 L C 0.820 177.615 176.870 -0.125 0.000 1.223 106 L CA 0.707 55.503 54.840 -0.073 0.000 0.864 106 L CB 1.205 43.237 42.059 -0.044 0.000 1.118 106 L HN 0.293 nan 8.230 nan 0.000 0.494 107 V N 3.705 123.506 119.914 -0.189 0.000 3.240 107 V HA 0.236 4.356 4.120 0.000 0.000 0.218 107 V C 0.120 175.991 176.094 -0.373 0.000 1.190 107 V CA 0.103 62.167 62.300 -0.394 0.000 1.280 107 V CB -0.185 31.250 31.823 -0.646 0.000 1.244 107 V HN 0.522 nan 8.190 nan 0.000 0.512 108 F N 1.785 121.722 119.950 -0.022 0.000 2.427 108 F HA 0.520 5.046 4.527 -0.000 0.000 0.346 108 F C 0.889 176.675 175.800 -0.024 0.000 1.120 108 F CA -0.805 57.181 58.000 -0.022 0.000 1.033 108 F CB 1.503 40.485 39.000 -0.030 0.000 1.126 108 F HN 0.117 nan 8.300 nan 0.000 0.462 109 S N 1.115 116.931 115.700 0.195 0.000 2.580 109 S HA 0.065 4.535 4.470 0.000 0.000 0.266 109 S C -0.276 174.365 174.600 0.069 0.000 1.354 109 S CA -1.011 57.259 58.200 0.117 0.000 1.008 109 S CB 1.170 64.440 63.200 0.116 0.000 0.898 109 S HN 0.779 nan 8.310 nan 0.000 0.555 110 c N 2.980 121.600 118.600 0.033 0.000 2.303 110 c HA 0.567 5.137 4.570 0.000 0.000 0.341 110 c C 0.885 174.975 174.090 -0.001 0.000 1.244 110 c CA -0.054 56.239 56.329 -0.060 0.000 1.765 110 c CB -0.996 41.410 42.510 -0.172 0.000 2.379 110 c HN 1.045 nan 8.230 nan 0.000 0.530 111 Q N 3.072 122.885 119.800 0.023 0.000 2.303 111 Q HA 0.190 4.530 4.340 0.000 0.000 0.175 111 Q C -0.017 176.041 176.000 0.097 0.000 0.643 111 Q CA -0.153 55.691 55.803 0.069 0.000 0.871 111 Q CB 0.276 29.054 28.738 0.067 0.000 1.206 111 Q HN 0.576 nan 8.270 nan 0.000 0.424 112 D N 1.464 121.917 120.400 0.088 0.000 2.818 112 D HA 0.185 4.826 4.640 0.000 0.000 0.250 112 D C 0.702 177.088 176.300 0.143 0.000 1.496 112 D CA 0.134 54.190 54.000 0.094 0.000 1.192 112 D CB 0.364 41.196 40.800 0.053 0.000 0.963 112 D HN 0.035 nan 8.370 nan 0.000 0.259 113 K N 0.307 120.778 120.400 0.118 0.000 2.520 113 K HA 0.123 4.443 4.320 0.000 0.000 0.205 113 K C 0.073 176.813 176.600 0.234 0.000 1.035 113 K CA 0.005 56.389 56.287 0.162 0.000 1.188 113 K CB 0.485 33.033 32.500 0.081 0.000 0.894 113 K HN 0.040 nan 8.250 nan 0.000 0.497 114 Q N 1.265 121.176 119.800 0.185 0.000 2.290 114 Q HA 0.195 4.535 4.340 0.000 0.000 0.269 114 Q C -1.295 174.498 176.000 -0.345 0.000 1.016 114 Q CA -0.635 55.147 55.803 -0.034 0.000 0.754 114 Q CB 1.003 29.721 28.738 -0.033 0.000 1.247 114 Q HN -0.053 nan 8.270 nan 0.000 0.451 115 N N 1.503 119.785 118.700 -0.697 0.000 2.513 115 N HA 0.304 5.044 4.740 0.000 0.000 0.274 115 N C -0.827 174.459 175.510 -0.373 0.000 1.189 115 N CA -0.055 52.413 53.050 -0.971 0.000 0.975 115 N CB 0.944 38.798 38.487 -1.055 0.000 1.157 115 N HN 0.696 nan 8.380 nan 0.000 0.465 116 T N 0.709 115.090 114.554 -0.289 0.000 2.903 116 T HA 0.051 4.401 4.350 0.000 0.000 0.299 116 T C -0.022 174.637 174.700 -0.067 0.000 1.041 116 T CA 0.036 62.069 62.100 -0.113 0.000 1.138 116 T CB -0.053 68.766 68.868 -0.082 0.000 1.040 116 T HN 0.181 nan 8.240 nan 0.000 0.524 117 V N 3.599 123.513 119.914 0.000 0.000 2.378 117 V HA 0.331 4.451 4.120 0.000 0.000 0.288 117 V C 0.301 176.349 176.094 -0.076 0.000 1.016 117 V CA -0.882 61.414 62.300 -0.006 0.000 0.840 117 V CB 1.065 32.958 31.823 0.116 0.000 0.994 117 V HN 1.120 nan 8.190 nan 0.000 0.431 118 c N 4.103 122.662 118.600 -0.069 0.000 2.486 118 c HA 0.851 5.421 4.570 0.000 0.000 0.348 118 c C 0.132 174.172 174.090 -0.083 0.000 1.203 118 c CA -0.744 55.540 56.329 -0.076 0.000 1.911 118 c CB 1.351 43.835 42.510 -0.044 0.000 2.340 118 c HN 1.011 nan 8.230 nan 0.000 0.511 119 E N -0.003 120.149 120.200 -0.080 0.000 2.369 119 E HA 0.546 4.896 4.350 0.000 0.000 0.270 119 E C -1.591 174.986 176.600 -0.039 0.000 0.909 119 E CA -0.631 55.729 56.400 -0.067 0.000 0.775 119 E CB 1.246 30.891 29.700 -0.091 0.000 1.270 119 E HN 0.655 nan 8.360 nan 0.000 0.445 120 E N 0.748 120.935 120.200 -0.021 0.000 2.313 120 E HA 0.214 4.564 4.350 0.000 0.000 0.276 120 E C -0.618 175.981 176.600 -0.002 0.000 1.031 120 E CA -0.767 55.634 56.400 0.002 0.000 0.857 120 E CB 1.007 30.718 29.700 0.018 0.000 1.040 120 E HN 0.402 nan 8.360 nan 0.000 0.408 121 c N 5.751 124.356 118.600 0.008 0.000 2.592 121 c HA 0.079 4.649 4.570 0.000 0.000 0.408 121 c C -1.319 172.771 174.090 0.001 0.000 1.436 121 c CA -1.184 55.143 56.329 -0.004 0.000 1.595 121 c CB -1.436 41.076 42.510 0.004 0.000 2.487 121 c HN 0.595 nan 8.230 nan 0.000 0.610 122 P HA 0.196 nan 4.420 nan 0.000 0.274 122 P C -0.376 176.920 177.300 -0.006 0.000 1.256 122 P CA -0.198 62.896 63.100 -0.009 0.000 0.795 122 P CB 0.469 32.159 31.700 -0.017 0.000 1.038 123 E N -0.605 119.591 120.200 -0.007 0.000 2.392 123 E HA 0.317 4.667 4.350 0.000 0.000 0.264 123 E C 0.822 177.416 176.600 -0.009 0.000 1.024 123 E CA -0.064 56.330 56.400 -0.010 0.000 0.903 123 E CB -0.623 29.070 29.700 -0.012 0.000 0.963 123 E HN 0.789 nan 8.360 nan 0.000 0.432 124 G N 2.395 111.189 108.800 -0.010 0.000 2.159 124 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 124 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 124 G C 0.250 175.167 174.900 0.028 0.000 0.977 124 G CA 0.599 45.699 45.100 -0.001 0.000 0.652 124 G HN 1.174 nan 8.290 nan 0.000 0.531 125 T N -1.924 112.650 114.554 0.032 0.000 2.916 125 T HA 0.811 5.161 4.350 0.000 0.000 0.292 125 T C -0.576 174.191 174.700 0.112 0.000 1.064 125 T CA -0.201 61.934 62.100 0.059 0.000 1.011 125 T CB 2.766 71.625 68.868 -0.014 0.000 1.152 125 T HN 1.642 nan 8.240 nan 0.000 0.510 126 Y N -1.195 119.072 120.300 -0.055 0.000 2.597 126 Y HA 0.814 5.365 4.550 0.000 0.000 0.340 126 Y C -0.945 174.941 175.900 -0.022 0.000 1.097 126 Y CA -1.198 56.868 58.100 -0.056 0.000 1.037 126 Y CB 1.572 39.976 38.460 -0.095 0.000 1.305 126 Y HN 0.870 nan 8.280 nan 0.000 0.463 127 S N 1.383 117.051 115.700 -0.054 0.000 2.677 127 S HA 0.353 4.823 4.470 0.000 0.000 0.283 127 S C -1.143 173.529 174.600 0.120 0.000 1.159 127 S CA -0.399 57.732 58.200 -0.116 0.000 1.001 127 S CB 0.651 63.803 63.200 -0.081 0.000 1.032 127 S HN 0.853 nan 8.310 nan 0.000 0.487 128 D N 2.725 123.223 120.400 0.163 0.000 2.402 128 D HA 0.315 4.955 4.640 0.000 0.000 0.216 128 D C 0.274 176.649 176.300 0.124 0.000 1.128 128 D CA -0.068 54.060 54.000 0.215 0.000 0.833 128 D CB 0.295 41.262 40.800 0.279 0.000 0.971 128 D HN 0.530 nan 8.370 nan 0.000 0.503 129 E N -0.419 119.821 120.200 0.067 0.000 2.393 129 E HA 0.757 5.107 4.350 0.000 0.000 0.265 129 E C -1.281 175.336 176.600 0.028 0.000 0.941 129 E CA -1.294 55.132 56.400 0.042 0.000 0.801 129 E CB 2.119 31.832 29.700 0.022 0.000 1.313 129 E HN 0.070 nan 8.360 nan 0.000 0.435 130 A N 2.371 125.205 122.820 0.023 0.000 2.399 130 A HA 0.583 4.903 4.320 0.000 0.000 0.327 130 A C -1.084 176.510 177.584 0.016 0.000 1.367 130 A CA -0.506 51.543 52.037 0.019 0.000 0.842 130 A CB -0.585 18.428 19.000 0.022 0.000 1.142 130 A HN 0.607 nan 8.150 nan 0.000 0.495 131 N N -0.432 118.272 118.700 0.006 0.000 3.039 131 N HA 0.395 5.135 4.740 0.000 0.000 0.257 131 N C -0.415 175.100 175.510 0.009 0.000 1.497 131 N CA -0.577 52.471 53.050 -0.004 0.000 0.861 131 N CB 0.398 38.842 38.487 -0.071 0.000 1.479 131 N HN 0.397 nan 8.380 nan 0.000 0.547 132 H N -2.044 117.005 119.070 -0.035 0.000 2.488 132 H HA 0.494 5.050 4.556 0.000 0.000 0.294 132 H C 0.229 175.547 175.328 -0.017 0.000 1.088 132 H CA -0.161 55.857 56.048 -0.049 0.000 1.086 132 H CB -0.073 29.630 29.762 -0.099 0.000 1.569 132 H HN 0.408 nan 8.280 nan 0.000 0.548 133 V N -4.376 115.423 119.914 -0.193 0.000 3.392 133 V HA 0.248 4.368 4.120 0.000 0.000 0.285 133 V C -0.245 175.806 176.094 -0.071 0.000 1.582 133 V CA -0.469 61.760 62.300 -0.119 0.000 1.034 133 V CB 0.736 32.472 31.823 -0.145 0.000 0.846 133 V HN 0.088 nan 8.190 nan 0.000 0.431 134 D N 4.060 124.415 120.400 -0.076 0.000 2.233 134 D HA 0.484 5.125 4.640 0.000 0.000 0.240 134 D C -2.539 173.712 176.300 -0.081 0.000 1.074 134 D CA -1.369 52.585 54.000 -0.076 0.000 0.838 134 D CB 2.142 42.891 40.800 -0.086 0.000 1.124 134 D HN 0.252 nan 8.370 nan 0.000 0.475 135 P HA 0.094 nan 4.420 nan 0.000 0.275 135 P C -0.041 177.180 177.300 -0.132 0.000 1.266 135 P CA -0.495 62.548 63.100 -0.095 0.000 0.793 135 P CB 0.702 32.353 31.700 -0.083 0.000 1.074 136 c N 0.333 118.855 118.600 -0.130 0.000 2.642 136 c HA 0.182 4.752 4.570 0.000 0.000 0.420 136 c C 1.040 175.006 174.090 -0.206 0.000 1.349 136 c CA -0.018 56.208 56.329 -0.171 0.000 1.821 136 c CB -1.713 40.729 42.510 -0.112 0.000 2.637 136 c HN 0.316 nan 8.230 nan 0.000 0.605 137 L N 6.291 127.297 121.223 -0.362 0.000 2.334 137 L HA 0.454 4.794 4.340 0.000 0.000 0.275 137 L C -1.940 174.849 176.870 -0.134 0.000 1.036 137 L CA -1.639 53.014 54.840 -0.311 0.000 0.807 137 L CB 1.257 43.014 42.059 -0.505 0.000 1.231 137 L HN 0.424 nan 8.230 nan 0.000 0.438 138 P HA 0.057 nan 4.420 nan 0.000 0.276 138 P C -0.665 176.743 177.300 0.181 0.000 1.230 138 P CA -0.519 62.624 63.100 0.071 0.000 0.776 138 P CB 0.682 32.401 31.700 0.032 0.000 0.888 139 c N 2.718 121.412 118.600 0.157 0.000 2.611 139 c HA 0.042 4.612 4.570 0.000 0.000 0.416 139 c C 1.293 175.399 174.090 0.027 0.000 1.366 139 c CA 0.326 56.705 56.329 0.083 0.000 1.761 139 c CB -1.277 41.232 42.510 -0.000 0.000 2.619 139 c HN 0.544 nan 8.230 nan 0.000 0.606 140 T N 3.866 118.410 114.554 -0.018 0.000 2.831 140 T HA 0.204 4.555 4.350 0.000 0.000 0.291 140 T C 0.318 174.992 174.700 -0.044 0.000 0.981 140 T CA -0.029 62.051 62.100 -0.032 0.000 1.174 140 T CB 0.063 68.894 68.868 -0.061 0.000 0.929 140 T HN 0.497 nan 8.240 nan 0.000 0.532 141 V N 3.061 122.958 119.914 -0.027 0.000 2.837 141 V HA 0.351 4.471 4.120 0.000 0.000 0.310 141 V C 0.313 176.390 176.094 -0.029 0.000 1.059 141 V CA -0.773 61.509 62.300 -0.030 0.000 1.004 141 V CB 1.719 33.530 31.823 -0.021 0.000 1.045 141 V HN 0.988 nan 8.190 nan 0.000 0.465 142 c N 2.693 121.275 118.600 -0.030 0.000 2.340 142 c HA 0.440 5.010 4.570 0.000 0.000 0.323 142 c C 0.199 174.277 174.090 -0.022 0.000 1.260 142 c CA -1.124 55.188 56.329 -0.028 0.000 1.464 142 c CB 0.214 42.704 42.510 -0.033 0.000 2.156 142 c HN 0.948 nan 8.230 nan 0.000 0.476 143 E N 1.558 121.748 120.200 -0.018 0.000 2.413 143 E HA 0.054 4.404 4.350 0.000 0.000 0.263 143 E C 0.752 177.343 176.600 -0.014 0.000 1.015 143 E CA 0.221 56.613 56.400 -0.014 0.000 0.916 143 E CB 0.659 30.352 29.700 -0.012 0.000 0.947 143 E HN 0.770 nan 8.360 nan 0.000 0.440 144 D N 1.789 122.181 120.400 -0.013 0.000 2.339 144 D HA -0.414 4.226 4.640 0.000 0.000 0.189 144 D C 1.700 177.993 176.300 -0.012 0.000 1.022 144 D CA 2.375 56.368 54.000 -0.012 0.000 0.884 144 D CB -0.838 39.956 40.800 -0.010 0.000 0.916 144 D HN 0.582 nan 8.370 nan 0.000 0.453 145 T N -0.374 114.173 114.554 -0.011 0.000 2.759 145 T HA -0.214 4.136 4.350 0.000 0.000 0.269 145 T C 0.784 175.477 174.700 -0.012 0.000 1.042 145 T CA 1.430 63.524 62.100 -0.010 0.000 1.140 145 T CB -0.515 68.347 68.868 -0.009 0.000 0.864 145 T HN 0.585 nan 8.240 nan 0.000 0.455 146 E N 0.352 120.543 120.200 -0.014 0.000 2.232 146 E HA 0.423 4.773 4.350 0.000 0.000 0.265 146 E C -0.755 175.834 176.600 -0.018 0.000 1.001 146 E CA -1.045 55.346 56.400 -0.016 0.000 0.870 146 E CB 1.075 30.765 29.700 -0.018 0.000 1.175 146 E HN 0.039 nan 8.360 nan 0.000 0.407 147 R N 1.777 122.266 120.500 -0.019 0.000 2.439 147 R HA 0.135 4.475 4.340 0.000 0.000 0.310 147 R C -0.478 175.807 176.300 -0.025 0.000 0.955 147 R CA -0.607 55.480 56.100 -0.021 0.000 0.853 147 R CB 1.648 31.938 30.300 -0.017 0.000 1.171 147 R HN 0.785 nan 8.270 nan 0.000 0.449 148 Q N 2.982 122.764 119.800 -0.031 0.000 2.337 148 Q HA 0.063 4.403 4.340 0.000 0.000 0.270 148 Q C 0.664 176.641 176.000 -0.037 0.000 1.002 148 Q CA -0.143 55.636 55.803 -0.040 0.000 0.888 148 Q CB 1.017 29.725 28.738 -0.050 0.000 1.222 148 Q HN 0.586 nan 8.270 nan 0.000 0.400 149 L N 3.041 124.241 121.223 -0.039 0.000 1.984 149 L HA 0.166 4.507 4.340 0.000 0.000 0.207 149 L C 0.533 177.377 176.870 -0.043 0.000 1.111 149 L CA 0.666 55.486 54.840 -0.034 0.000 0.770 149 L CB -0.190 41.852 42.059 -0.028 0.000 0.900 149 L HN 0.650 nan 8.230 nan 0.000 0.441 150 R N 1.398 121.864 120.500 -0.056 0.000 2.347 150 R HA 0.146 4.486 4.340 0.000 0.000 0.304 150 R C -0.401 175.840 176.300 -0.098 0.000 1.072 150 R CA -0.103 55.953 56.100 -0.072 0.000 0.980 150 R CB 0.355 30.605 30.300 -0.084 0.000 0.986 150 R HN 0.510 nan 8.270 nan 0.000 0.448 151 E N 1.299 121.439 120.200 -0.099 0.000 2.398 151 E HA -0.018 4.332 4.350 0.000 0.000 0.263 151 E C -0.195 176.293 176.600 -0.187 0.000 1.046 151 E CA -0.296 56.032 56.400 -0.120 0.000 0.908 151 E CB 0.733 30.374 29.700 -0.099 0.000 0.963 151 E HN 0.447 nan 8.360 nan 0.000 0.431 152 c N 2.948 121.431 118.600 -0.196 0.000 2.657 152 c HA 0.239 4.809 4.570 0.000 0.000 0.420 152 c C 0.455 174.354 174.090 -0.319 0.000 1.323 152 c CA 0.330 56.504 56.329 -0.258 0.000 1.894 152 c CB -1.120 41.279 42.510 -0.185 0.000 2.681 152 c HN 0.757 nan 8.230 nan 0.000 0.613 153 T N 3.093 117.363 114.554 -0.474 0.000 2.903 153 T HA 0.473 4.823 4.350 0.000 0.000 0.299 153 T C -2.087 172.274 174.700 -0.565 0.000 1.093 153 T CA -1.334 60.327 62.100 -0.731 0.000 1.002 153 T CB 1.830 69.745 68.868 -1.587 0.000 1.127 153 T HN 0.322 nan 8.240 nan 0.000 0.488 154 P HA -0.049 nan 4.420 nan 0.000 0.219 154 P C 0.696 178.064 177.300 0.113 0.000 1.144 154 P CA 1.302 64.386 63.100 -0.026 0.000 0.806 154 P CB -0.205 31.573 31.700 0.130 0.000 0.771 155 W N -2.039 119.314 121.300 0.088 0.000 3.177 155 W HA 0.678 5.338 4.660 0.000 0.000 0.309 155 W C -0.209 176.388 176.519 0.130 0.000 1.224 155 W CA 0.080 57.482 57.345 0.095 0.000 1.718 155 W CB 0.046 29.535 29.460 0.049 0.000 1.078 155 W HN -0.140 nan 8.180 nan 0.000 0.618 156 A N 1.177 123.844 122.820 -0.254 0.000 2.513 156 A HA 0.346 4.666 4.320 0.000 0.000 0.296 156 A C -1.387 175.888 177.584 -0.515 0.000 1.052 156 A CA -0.661 51.245 52.037 -0.219 0.000 0.714 156 A CB 0.729 19.662 19.000 -0.112 0.000 1.279 156 A HN 0.002 nan 8.150 nan 0.000 0.397 157 D N 1.812 121.639 120.400 -0.955 0.000 2.478 157 D HA 0.373 5.013 4.640 0.000 0.000 0.234 157 D C 0.991 176.990 176.300 -0.502 0.000 1.154 157 D CA 1.284 54.627 54.000 -1.094 0.000 0.874 157 D CB 0.986 41.098 40.800 -1.147 0.000 1.198 157 D HN 0.937 nan 8.370 nan 0.000 0.455 158 A N 2.967 125.565 122.820 -0.369 0.000 2.547 158 A HA 0.162 4.483 4.320 0.000 0.000 0.233 158 A C 0.421 177.893 177.584 -0.185 0.000 1.067 158 A CA 0.212 52.114 52.037 -0.226 0.000 0.763 158 A CB 0.151 19.052 19.000 -0.164 0.000 1.007 158 A HN 0.654 nan 8.150 nan 0.000 0.506 159 E N -0.096 120.027 120.200 -0.129 0.000 2.212 159 E HA 0.573 4.923 4.350 0.000 0.000 0.268 159 E C -1.411 175.149 176.600 -0.068 0.000 0.902 159 E CA -0.569 55.774 56.400 -0.094 0.000 0.779 159 E CB 1.480 31.134 29.700 -0.076 0.000 1.172 159 E HN 0.735 nan 8.360 nan 0.000 0.409 160 c N 2.820 121.387 118.600 -0.055 0.000 2.994 160 c HA 0.854 5.424 4.570 0.000 0.000 0.304 160 c C -0.768 173.303 174.090 -0.031 0.000 1.273 160 c CA -0.270 56.034 56.329 -0.042 0.000 1.537 160 c CB 1.814 44.298 42.510 -0.043 0.000 2.001 160 c HN 1.043 nan 8.230 nan 0.000 0.471 161 E N 0.000 120.185 120.200 -0.026 0.000 2.725 161 E HA 0.000 4.350 4.350 0.000 0.000 0.291 161 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 161 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440