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 3jwn_1_L DATA FIRST_RESID 1 DATA SEQUENCE ADSTITIRGY VRDNGcSVAA ESTNFTVDLM ENAAKQFNNI GATTPVVPFR DATA SEQUENCE ILLSPcGNAV SAVKVGFTGV ADSHNANLLA LENTVSAAAG LGIQLLNEQQ DATA SEQUENCE NQIPLNAPSS ALSWTTLTPG KPNTLNFYAR LMATQVPVTA GHINATATFT DATA SEQUENCE LEYQ 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.491 120.889 120.400 -0.003 0.000 2.137 2 D HA 0.186 4.826 4.640 0.000 0.000 0.202 2 D C 0.562 176.860 176.300 -0.003 0.000 0.970 2 D CA 1.553 55.551 54.000 -0.003 0.000 0.837 2 D CB 0.368 41.166 40.800 -0.003 0.000 0.981 2 D HN 0.295 nan 8.370 nan 0.000 0.475 3 S N -1.552 114.146 115.700 -0.004 0.000 2.588 3 S HA 0.522 4.992 4.470 0.000 0.000 0.275 3 S C -0.842 173.754 174.600 -0.005 0.000 1.130 3 S CA -0.551 57.646 58.200 -0.005 0.000 0.855 3 S CB 2.628 65.825 63.200 -0.004 0.000 1.116 3 S HN -0.147 nan 8.310 nan 0.000 0.472 4 T N 2.029 116.579 114.554 -0.006 0.000 2.928 4 T HA 0.533 4.883 4.350 0.000 0.000 0.296 4 T C -1.001 173.694 174.700 -0.009 0.000 1.000 4 T CA -0.333 61.763 62.100 -0.008 0.000 0.989 4 T CB 0.427 69.290 68.868 -0.008 0.000 1.005 4 T HN 0.434 nan 8.240 nan 0.000 0.442 5 I N 3.855 124.419 120.570 -0.010 0.000 2.307 5 I HA 0.294 4.464 4.170 0.000 0.000 0.289 5 I C 0.226 176.334 176.117 -0.015 0.000 1.021 5 I CA -0.495 60.798 61.300 -0.012 0.000 1.224 5 I CB 1.373 39.367 38.000 -0.011 0.000 1.376 5 I HN 0.473 nan 8.210 nan 0.000 0.470 6 T N 7.366 121.910 114.554 -0.017 0.000 2.749 6 T HA 0.567 4.917 4.350 0.000 0.000 0.287 6 T C -0.007 174.675 174.700 -0.029 0.000 0.970 6 T CA -0.292 61.795 62.100 -0.023 0.000 0.980 6 T CB 0.950 69.805 68.868 -0.022 0.000 0.924 6 T HN 0.270 nan 8.240 nan 0.000 0.456 7 I N 4.447 124.996 120.570 -0.036 0.000 2.377 7 I HA 0.642 4.812 4.170 0.000 0.000 0.293 7 I C 0.024 176.101 176.117 -0.068 0.000 0.987 7 I CA -1.048 60.225 61.300 -0.044 0.000 1.185 7 I CB 1.362 39.339 38.000 -0.039 0.000 1.341 7 I HN 0.576 nan 8.210 nan 0.000 0.455 8 R N 4.267 124.716 120.500 -0.084 0.000 2.817 8 R HA 1.000 5.340 4.340 0.000 0.000 0.268 8 R C -0.582 175.615 176.300 -0.172 0.000 1.027 8 R CA -1.069 54.945 56.100 -0.143 0.000 0.928 8 R CB 1.256 31.468 30.300 -0.146 0.000 1.228 8 R HN 0.821 nan 8.270 nan 0.000 0.469 9 G N -0.816 107.793 108.800 -0.319 0.000 2.356 9 G HA2 0.319 4.279 3.960 0.000 0.000 0.300 9 G HA3 0.319 4.279 3.960 0.000 0.000 0.300 9 G C -2.110 172.490 174.900 -0.500 0.000 1.331 9 G CA -0.996 43.919 45.100 -0.307 0.000 0.905 9 G HN 0.372 nan 8.290 nan 0.000 0.587 10 Y N -1.077 119.219 120.300 -0.006 0.000 2.442 10 Y HA 0.587 5.137 4.550 0.000 0.000 0.344 10 Y C 0.420 176.315 175.900 -0.008 0.000 0.976 10 Y CA -0.961 57.135 58.100 -0.007 0.000 1.040 10 Y CB 2.524 40.979 38.460 -0.009 0.000 1.228 10 Y HN 0.402 nan 8.280 nan 0.000 0.451 11 V N 3.825 123.826 119.914 0.146 0.000 2.498 11 V HA 0.462 4.582 4.120 0.000 0.000 0.279 11 V C -0.181 175.962 176.094 0.082 0.000 1.048 11 V CA -0.530 61.822 62.300 0.085 0.000 0.967 11 V CB 1.102 32.954 31.823 0.050 0.000 0.988 11 V HN 0.680 nan 8.190 nan 0.000 0.473 12 R N 2.386 122.914 120.500 0.047 0.000 2.532 12 R HA 0.337 4.677 4.340 0.000 0.000 0.297 12 R C -1.039 175.257 176.300 -0.007 0.000 0.984 12 R CA -0.649 55.460 56.100 0.016 0.000 0.884 12 R CB 1.335 31.642 30.300 0.012 0.000 1.182 12 R HN 0.735 nan 8.270 nan 0.000 0.442 13 D N 2.572 122.958 120.400 -0.025 0.000 2.338 13 D HA -0.003 4.637 4.640 0.000 0.000 0.255 13 D C -0.050 176.213 176.300 -0.062 0.000 1.237 13 D CA 0.219 54.191 54.000 -0.047 0.000 0.883 13 D CB 0.780 41.548 40.800 -0.053 0.000 1.087 13 D HN 0.617 nan 8.370 nan 0.000 0.485 14 N N 2.691 121.349 118.700 -0.070 0.000 2.204 14 N HA 0.126 4.866 4.740 0.000 0.000 0.219 14 N C 0.393 175.824 175.510 -0.132 0.000 1.151 14 N CA -0.611 52.402 53.050 -0.061 0.000 0.867 14 N CB 0.807 39.285 38.487 -0.014 0.000 1.043 14 N HN 0.287 nan 8.380 nan 0.000 0.516 15 G N -0.472 108.143 108.800 -0.309 0.000 3.042 15 G HA2 0.619 4.579 3.960 0.000 0.000 0.278 15 G HA3 0.619 4.579 3.960 0.000 0.000 0.278 15 G C -1.416 173.063 174.900 -0.703 0.000 1.371 15 G CA -0.411 44.161 45.100 -0.880 0.000 1.009 15 G HN 0.241 nan 8.290 nan 0.000 0.523 16 c N -1.356 116.650 118.600 -0.989 0.000 2.971 16 c HA 0.824 5.394 4.570 0.000 0.000 0.310 16 c C 0.438 174.473 174.090 -0.092 0.000 1.285 16 c CA -0.543 55.619 56.329 -0.278 0.000 1.593 16 c CB 1.663 44.192 42.510 0.032 0.000 2.076 16 c HN 0.677 nan 8.230 nan 0.000 0.472 17 S N 0.303 116.010 115.700 0.012 0.000 2.565 17 S HA 0.625 5.095 4.470 0.000 0.000 0.290 17 S C -0.566 174.110 174.600 0.127 0.000 1.150 17 S CA -0.331 57.908 58.200 0.066 0.000 1.058 17 S CB 0.858 64.079 63.200 0.034 0.000 1.032 17 S HN 0.488 nan 8.310 nan 0.000 0.510 18 V N 4.187 124.192 119.914 0.153 0.000 2.555 18 V HA 0.399 4.519 4.120 0.000 0.000 0.286 18 V C 0.923 177.097 176.094 0.133 0.000 1.044 18 V CA -0.444 61.966 62.300 0.183 0.000 1.026 18 V CB 0.542 32.499 31.823 0.224 0.000 0.981 18 V HN 1.029 nan 8.190 nan 0.000 0.480 19 A N 4.482 127.376 122.820 0.123 0.000 2.448 19 A HA 0.534 4.854 4.320 0.000 0.000 0.239 19 A C 1.619 179.259 177.584 0.093 0.000 1.080 19 A CA 0.405 52.493 52.037 0.086 0.000 0.779 19 A CB 0.168 19.206 19.000 0.062 0.000 1.026 19 A HN 1.292 nan 8.150 nan 0.000 0.499 20 A N 0.305 123.167 122.820 0.070 0.000 1.908 20 A HA -0.154 4.166 4.320 0.000 0.000 0.218 20 A C 1.767 179.402 177.584 0.085 0.000 1.181 20 A CA 1.941 54.021 52.037 0.071 0.000 0.627 20 A CB -0.758 18.272 19.000 0.051 0.000 0.818 20 A HN 0.929 nan 8.150 nan 0.000 0.445 21 E N -0.093 120.146 120.200 0.066 0.000 2.114 21 E HA -0.159 4.192 4.350 0.000 0.000 0.199 21 E C 1.662 178.322 176.600 0.100 0.000 1.008 21 E CA 1.591 58.025 56.400 0.057 0.000 0.810 21 E CB -0.163 29.539 29.700 0.005 0.000 0.739 21 E HN 0.577 nan 8.360 nan 0.000 0.456 22 S N -0.307 115.468 115.700 0.125 0.000 2.577 22 S HA 0.051 4.521 4.470 0.000 0.000 0.219 22 S C 1.552 176.458 174.600 0.510 0.000 0.962 22 S CA -0.012 58.334 58.200 0.244 0.000 0.921 22 S CB 0.463 63.739 63.200 0.126 0.000 0.789 22 S HN 0.182 nan 8.310 nan 0.000 0.497 23 T N 2.858 117.603 114.554 0.318 0.000 2.737 23 T HA 0.035 4.385 4.350 0.000 0.000 0.265 23 T C 0.596 175.426 174.700 0.216 0.000 1.038 23 T CA 1.002 63.242 62.100 0.234 0.000 1.144 23 T CB -0.044 68.901 68.868 0.128 0.000 0.866 23 T HN 0.277 nan 8.240 nan 0.000 0.434 24 N N 0.980 119.811 118.700 0.219 0.000 2.710 24 N HA 0.274 5.014 4.740 0.000 0.000 0.244 24 N C -1.328 174.268 175.510 0.143 0.000 1.321 24 N CA -0.331 52.788 53.050 0.115 0.000 0.758 24 N CB 0.925 39.439 38.487 0.044 0.000 1.284 24 N HN 0.349 nan 8.380 nan 0.000 0.530 25 F N -0.680 119.312 119.950 0.069 0.000 2.509 25 F HA 0.791 5.318 4.527 0.000 0.000 0.334 25 F C 0.145 175.940 175.800 -0.008 0.000 1.060 25 F CA -0.620 57.401 58.000 0.034 0.000 0.997 25 F CB 0.970 39.999 39.000 0.047 0.000 1.271 25 F HN -0.205 nan 8.300 nan 0.000 0.488 26 T N 1.244 115.889 114.554 0.151 0.000 2.887 26 T HA 0.615 4.965 4.350 0.000 0.000 0.288 26 T C -1.078 173.688 174.700 0.110 0.000 1.021 26 T CA -0.622 61.481 62.100 0.005 0.000 1.000 26 T CB 1.925 70.800 68.868 0.011 0.000 1.034 26 T HN 0.556 nan 8.240 nan 0.000 0.467 27 V N 2.506 122.405 119.914 -0.025 0.000 2.448 27 V HA 0.400 4.520 4.120 0.000 0.000 0.295 27 V C -0.536 175.562 176.094 0.006 0.000 1.025 27 V CA -0.788 61.519 62.300 0.011 0.000 0.859 27 V CB 1.741 33.494 31.823 -0.117 0.000 0.988 27 V HN 0.837 nan 8.190 nan 0.000 0.431 28 D N 3.862 124.291 120.400 0.047 0.000 2.373 28 D HA 0.358 4.998 4.640 0.000 0.000 0.227 28 D C 0.723 177.056 176.300 0.055 0.000 1.091 28 D CA -0.182 53.842 54.000 0.041 0.000 0.840 28 D CB 1.464 42.290 40.800 0.045 0.000 1.060 28 D HN 0.411 nan 8.370 nan 0.000 0.502 29 L N 3.443 124.695 121.223 0.048 0.000 2.418 29 L HA 0.124 4.464 4.340 0.000 0.000 0.218 29 L C 1.099 178.004 176.870 0.059 0.000 1.125 29 L CA 0.190 55.067 54.840 0.062 0.000 0.835 29 L CB -0.462 41.633 42.059 0.060 0.000 0.953 29 L HN 0.560 nan 8.230 nan 0.000 0.454 30 M N -1.525 118.106 119.600 0.051 0.000 7.319 30 M HA -0.248 4.232 4.480 0.000 0.000 0.192 30 M C 0.283 176.613 176.300 0.049 0.000 0.480 30 M CA 0.924 56.253 55.300 0.047 0.000 1.311 30 M CB -0.611 32.016 32.600 0.044 0.000 0.421 30 M HN 0.021 nan 8.290 nan 0.000 0.219 31 E N 1.865 122.090 120.200 0.042 0.000 2.373 31 E HA 0.193 4.543 4.350 0.000 0.000 0.267 31 E C -1.263 175.360 176.600 0.039 0.000 1.032 31 E CA 0.184 56.608 56.400 0.040 0.000 0.889 31 E CB 0.515 30.232 29.700 0.028 0.000 0.984 31 E HN 0.462 nan 8.360 nan 0.000 0.425 32 N N 2.159 120.890 118.700 0.051 0.000 2.549 32 N HA 0.201 4.941 4.740 0.000 0.000 0.290 32 N C -1.112 174.427 175.510 0.049 0.000 1.122 32 N CA -0.419 52.659 53.050 0.047 0.000 0.885 32 N CB 1.816 40.370 38.487 0.112 0.000 1.455 32 N HN 0.482 nan 8.380 nan 0.000 0.521 33 A N 1.382 124.193 122.820 -0.015 0.000 2.567 33 A HA 0.310 4.630 4.320 0.000 0.000 0.240 33 A C 1.387 178.981 177.584 0.016 0.000 1.053 33 A CA 0.512 52.541 52.037 -0.013 0.000 0.755 33 A CB 0.237 19.206 19.000 -0.051 0.000 0.978 33 A HN 0.780 nan 8.150 nan 0.000 0.507 34 A N 2.912 125.791 122.820 0.098 0.000 2.015 34 A HA -0.119 4.201 4.320 0.000 0.000 0.219 34 A C 1.995 179.680 177.584 0.168 0.000 1.163 34 A CA 1.630 53.795 52.037 0.215 0.000 0.646 34 A CB -0.387 18.694 19.000 0.135 0.000 0.806 34 A HN 0.964 nan 8.150 nan 0.000 0.448 35 K N 0.511 120.937 120.400 0.044 0.000 2.283 35 K HA -0.219 4.101 4.320 0.000 0.000 0.202 35 K C 1.796 178.370 176.600 -0.043 0.000 1.048 35 K CA 1.439 57.733 56.287 0.013 0.000 0.948 35 K CB -0.407 32.089 32.500 -0.007 0.000 0.742 35 K HN 0.733 nan 8.250 nan 0.000 0.458 36 Q N 0.649 120.346 119.800 -0.171 0.000 2.369 36 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 36 Q C -0.009 175.796 176.000 -0.326 0.000 0.963 36 Q CA 0.397 56.026 55.803 -0.289 0.000 0.894 36 Q CB -0.298 28.195 28.738 -0.408 0.000 0.965 36 Q HN 0.333 nan 8.270 nan 0.000 0.475 37 F N 3.359 123.303 119.950 -0.010 0.000 2.661 37 F HA 0.203 4.730 4.527 0.000 0.000 0.356 37 F C -0.201 175.593 175.800 -0.011 0.000 1.244 37 F CA -0.852 57.141 58.000 -0.012 0.000 1.290 37 F CB -0.127 38.864 39.000 -0.015 0.000 1.677 37 F HN 0.019 nan 8.300 nan 0.000 0.649 38 N N 5.249 124.002 118.700 0.088 0.000 2.401 38 N HA 0.100 4.840 4.740 0.000 0.000 0.255 38 N C -0.331 175.219 175.510 0.067 0.000 1.110 38 N CA -0.044 53.042 53.050 0.059 0.000 0.949 38 N CB 0.309 38.808 38.487 0.019 0.000 1.110 38 N HN 0.487 nan 8.380 nan 0.000 0.490 39 N N 0.293 119.031 118.700 0.063 0.000 5.131 39 N HA -0.203 4.537 4.740 0.000 0.000 0.362 39 N C -0.288 175.260 175.510 0.062 0.000 1.524 39 N CA 0.283 53.363 53.050 0.051 0.000 2.717 39 N CB -0.061 38.448 38.487 0.037 0.000 0.499 39 N HN 0.472 nan 8.380 nan 0.000 0.748 40 I N 0.665 121.260 120.570 0.042 0.000 2.692 40 I HA 0.164 4.334 4.170 0.000 0.000 0.284 40 I C 1.753 177.897 176.117 0.045 0.000 1.159 40 I CA 1.376 62.698 61.300 0.036 0.000 1.423 40 I CB 0.121 38.137 38.000 0.026 0.000 1.380 40 I HN 0.942 nan 8.210 nan 0.000 0.580 41 G N 4.109 112.939 108.800 0.050 0.000 2.176 41 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 41 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 41 G C 0.369 175.314 174.900 0.075 0.000 0.979 41 G CA -0.050 45.082 45.100 0.053 0.000 0.641 41 G HN 1.015 nan 8.290 nan 0.000 0.530 42 A N 0.674 123.561 122.820 0.113 0.000 2.450 42 A HA 0.675 4.995 4.320 0.000 0.000 0.255 42 A C 0.810 178.508 177.584 0.191 0.000 1.096 42 A CA 1.328 53.443 52.037 0.130 0.000 0.778 42 A CB 0.239 19.332 19.000 0.155 0.000 1.031 42 A HN 1.831 nan 8.150 nan 0.000 0.494 43 T N -0.012 114.601 114.554 0.098 0.000 2.863 43 T HA 0.655 5.005 4.350 0.000 0.000 0.285 43 T C 0.184 174.896 174.700 0.020 0.000 1.009 43 T CA -0.003 62.160 62.100 0.105 0.000 0.989 43 T CB 1.120 70.025 68.868 0.062 0.000 1.004 43 T HN 1.063 nan 8.240 nan 0.000 0.455 44 T N 0.928 115.510 114.554 0.047 0.000 2.766 44 T HA 0.488 4.838 4.350 0.000 0.000 0.295 44 T C -2.435 172.258 174.700 -0.013 0.000 1.024 44 T CA -1.303 60.776 62.100 -0.033 0.000 1.018 44 T CB -0.573 68.311 68.868 0.027 0.000 1.002 44 T HN 0.472 nan 8.240 nan 0.000 0.532 45 P HA 0.204 nan 4.420 nan 0.000 0.268 45 P C -0.187 177.123 177.300 0.016 0.000 1.208 45 P CA -0.578 62.511 63.100 -0.017 0.000 0.777 45 P CB 0.155 31.845 31.700 -0.016 0.000 0.875 46 V N 0.649 120.561 119.914 -0.004 0.000 2.555 46 V HA 0.254 4.374 4.120 0.000 0.000 0.286 46 V C -0.187 176.006 176.094 0.164 0.000 1.044 46 V CA -0.337 61.990 62.300 0.045 0.000 1.026 46 V CB 0.751 32.475 31.823 -0.166 0.000 0.981 46 V HN 0.155 nan 8.190 nan 0.000 0.480 47 V N 7.807 127.864 119.914 0.239 0.000 2.347 47 V HA 0.420 4.540 4.120 0.000 0.000 0.280 47 V C -1.919 174.375 176.094 0.334 0.000 1.021 47 V CA -1.528 60.920 62.300 0.247 0.000 0.847 47 V CB 1.295 33.231 31.823 0.189 0.000 0.990 47 V HN 0.903 nan 8.190 nan 0.000 0.444 48 P HA 0.415 nan 4.420 nan 0.000 0.275 48 P C -1.022 176.338 177.300 0.099 0.000 1.228 48 P CA -0.037 63.052 63.100 -0.018 0.000 0.786 48 P CB 0.994 32.643 31.700 -0.085 0.000 0.927 49 F N -0.180 119.720 119.950 -0.082 0.000 2.685 49 F HA 0.800 5.328 4.527 0.000 0.000 0.315 49 F C -0.822 174.979 175.800 0.002 0.000 1.126 49 F CA -1.457 56.540 58.000 -0.004 0.000 0.950 49 F CB 1.525 40.596 39.000 0.119 0.000 1.360 49 F HN 0.110 nan 8.300 nan 0.000 0.469 50 R N 1.069 121.657 120.500 0.145 0.000 2.795 50 R HA 0.769 5.109 4.340 0.000 0.000 0.275 50 R C -1.689 174.581 176.300 -0.050 0.000 0.981 50 R CA -0.885 55.219 56.100 0.007 0.000 0.917 50 R CB 2.726 32.970 30.300 -0.094 0.000 1.202 50 R HN 0.741 nan 8.270 nan 0.000 0.469 51 I N 3.043 123.652 120.570 0.064 0.000 2.447 51 I HA 0.293 4.463 4.170 0.000 0.000 0.287 51 I C -1.102 175.036 176.117 0.035 0.000 1.023 51 I CA -0.856 60.447 61.300 0.005 0.000 1.083 51 I CB 1.616 39.663 38.000 0.078 0.000 1.245 51 I HN 0.215 nan 8.210 nan 0.000 0.434 52 L N 7.017 128.244 121.223 0.007 0.000 2.307 52 L HA 0.446 4.786 4.340 0.000 0.000 0.282 52 L C -0.694 176.229 176.870 0.088 0.000 1.051 52 L CA -0.369 54.489 54.840 0.031 0.000 0.804 52 L CB 1.105 43.163 42.059 -0.001 0.000 1.197 52 L HN 0.331 nan 8.230 nan 0.000 0.431 53 L N 2.769 124.047 121.223 0.092 0.000 2.325 53 L HA 0.757 5.097 4.340 0.000 0.000 0.281 53 L C -0.252 176.666 176.870 0.079 0.000 1.004 53 L CA -0.070 54.843 54.840 0.121 0.000 0.823 53 L CB 1.260 43.418 42.059 0.165 0.000 1.236 53 L HN 0.635 nan 8.230 nan 0.000 0.415 54 S N 4.662 120.404 115.700 0.070 0.000 2.583 54 S HA 0.724 5.194 4.470 0.000 0.000 0.294 54 S C -2.923 171.698 174.600 0.035 0.000 1.121 54 S CA -0.677 57.548 58.200 0.042 0.000 0.910 54 S CB 1.565 64.785 63.200 0.034 0.000 1.102 54 S HN 0.295 nan 8.310 nan 0.000 0.451 55 P HA 0.563 nan 4.420 nan 0.000 0.275 55 P C -0.902 176.395 177.300 -0.004 0.000 1.266 55 P CA -0.545 62.559 63.100 0.006 0.000 0.793 55 P CB 0.435 32.133 31.700 -0.002 0.000 1.074 56 c N -0.179 118.414 118.600 -0.012 0.000 2.547 56 c HA 0.683 5.253 4.570 0.000 0.000 0.313 56 c C 0.848 174.912 174.090 -0.042 0.000 1.191 56 c CA -0.348 55.964 56.329 -0.029 0.000 1.474 56 c CB 1.108 43.619 42.510 0.001 0.000 2.081 56 c HN 0.733 nan 8.230 nan 0.000 0.476 57 G N 1.917 110.674 108.800 -0.072 0.000 2.594 57 G HA2 0.106 4.066 3.960 0.000 0.000 0.243 57 G HA3 0.106 4.066 3.960 0.000 0.000 0.243 57 G C 0.680 175.552 174.900 -0.046 0.000 1.229 57 G CA -0.195 44.866 45.100 -0.064 0.000 0.843 57 G HN 0.876 nan 8.290 nan 0.000 0.578 58 N N 0.665 119.339 118.700 -0.043 0.000 2.512 58 N HA -0.059 4.681 4.740 0.000 0.000 0.183 58 N C 1.385 176.870 175.510 -0.042 0.000 1.073 58 N CA 0.836 53.862 53.050 -0.040 0.000 0.911 58 N CB 0.387 38.847 38.487 -0.045 0.000 0.964 58 N HN 0.489 nan 8.380 nan 0.000 0.447 59 A N 0.811 123.605 122.820 -0.043 0.000 2.637 59 A HA 0.213 4.533 4.320 0.000 0.000 0.293 59 A C 0.678 178.243 177.584 -0.032 0.000 1.216 59 A CA -0.450 51.563 52.037 -0.040 0.000 0.956 59 A CB -0.127 18.848 19.000 -0.041 0.000 1.174 59 A HN 0.049 nan 8.150 nan 0.000 0.525 60 V N -1.238 118.660 119.914 -0.026 0.000 2.881 60 V HA 0.633 4.753 4.120 0.000 0.000 0.303 60 V C 0.728 176.826 176.094 0.007 0.000 1.070 60 V CA 0.682 62.982 62.300 0.000 0.000 1.074 60 V CB 1.325 33.157 31.823 0.016 0.000 1.012 60 V HN 0.659 nan 8.190 nan 0.000 0.482 61 S N 1.739 117.451 115.700 0.020 0.000 3.084 61 S HA 0.758 5.228 4.470 0.000 0.000 0.262 61 S C 0.510 175.116 174.600 0.009 0.000 1.081 61 S CA 0.335 58.525 58.200 -0.017 0.000 0.855 61 S CB 0.314 63.464 63.200 -0.083 0.000 0.857 61 S HN 2.134 nan 8.310 nan 0.000 0.449 62 A N 0.937 123.787 122.820 0.050 0.000 2.610 62 A HA 0.778 5.098 4.320 0.000 0.000 0.291 62 A C -1.200 176.594 177.584 0.351 0.000 1.086 62 A CA -0.292 51.841 52.037 0.161 0.000 0.677 62 A CB 1.260 20.310 19.000 0.083 0.000 1.278 62 A HN 1.286 nan 8.150 nan 0.000 0.414 63 V N -1.892 118.257 119.914 0.391 0.000 2.962 63 V HA 0.825 4.945 4.120 0.000 0.000 0.313 63 V C -0.772 175.421 176.094 0.165 0.000 1.099 63 V CA -0.974 61.466 62.300 0.234 0.000 0.971 63 V CB 1.757 33.577 31.823 -0.005 0.000 1.028 63 V HN 0.857 nan 8.190 nan 0.000 0.430 64 K N 1.753 122.083 120.400 -0.116 0.000 2.270 64 K HA 0.792 5.112 4.320 0.000 0.000 0.255 64 K C -1.135 175.347 176.600 -0.196 0.000 0.936 64 K CA -0.793 55.316 56.287 -0.296 0.000 0.809 64 K CB 2.288 34.402 32.500 -0.644 0.000 1.131 64 K HN 0.949 nan 8.250 nan 0.000 0.427 65 V N -0.406 119.436 119.914 -0.120 0.000 2.376 65 V HA 0.703 4.823 4.120 0.000 0.000 0.287 65 V C 0.001 175.964 176.094 -0.219 0.000 1.015 65 V CA -0.782 61.426 62.300 -0.154 0.000 0.834 65 V CB 1.233 33.026 31.823 -0.050 0.000 1.001 65 V HN 0.774 nan 8.190 nan 0.000 0.428 66 G N 3.515 112.154 108.800 -0.269 0.000 2.400 66 G HA2 0.726 4.686 3.960 0.000 0.000 0.333 66 G HA3 0.726 4.686 3.960 0.000 0.000 0.333 66 G C -1.403 173.298 174.900 -0.332 0.000 1.143 66 G CA -0.657 44.331 45.100 -0.186 0.000 0.914 66 G HN 0.564 nan 8.290 nan 0.000 0.480 67 F N 0.483 120.450 119.950 0.028 0.000 2.467 67 F HA 0.440 4.967 4.527 0.000 0.000 0.336 67 F C 0.623 176.432 175.800 0.014 0.000 1.123 67 F CA -0.527 57.495 58.000 0.036 0.000 0.964 67 F CB 2.690 41.699 39.000 0.015 0.000 1.136 67 F HN 0.230 nan 8.300 nan 0.000 0.447 68 T N 2.204 116.851 114.554 0.155 0.000 2.794 68 T HA 0.796 5.146 4.350 0.000 0.000 0.280 68 T C 0.041 174.785 174.700 0.073 0.000 0.987 68 T CA -0.804 61.343 62.100 0.079 0.000 0.993 68 T CB 1.491 70.371 68.868 0.021 0.000 0.939 68 T HN 0.933 nan 8.240 nan 0.000 0.449 69 G N 0.652 109.481 108.800 0.048 0.000 2.466 69 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 69 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 69 G C -1.292 173.616 174.900 0.014 0.000 1.460 69 G CA -0.749 44.366 45.100 0.025 0.000 0.791 69 G HN 0.636 nan 8.290 nan 0.000 0.505 70 V N 1.294 121.210 119.914 0.003 0.000 2.450 70 V HA 0.426 4.546 4.120 0.000 0.000 0.281 70 V C 1.219 177.316 176.094 0.005 0.000 1.019 70 V CA 0.520 62.822 62.300 0.002 0.000 1.062 70 V CB 0.263 32.084 31.823 -0.003 0.000 0.979 70 V HN 1.154 nan 8.190 nan 0.000 0.477 71 A N 4.160 126.985 122.820 0.010 0.000 2.304 71 A HA 0.407 4.727 4.320 0.000 0.000 0.271 71 A C 0.116 177.710 177.584 0.016 0.000 1.091 71 A CA -0.485 51.560 52.037 0.013 0.000 0.812 71 A CB 0.343 19.352 19.000 0.016 0.000 1.056 71 A HN 0.857 nan 8.150 nan 0.000 0.489 72 D N 0.216 120.629 120.400 0.021 0.000 2.389 72 D HA 0.238 4.878 4.640 0.000 0.000 0.247 72 D C 1.529 177.866 176.300 0.062 0.000 1.128 72 D CA 0.888 54.911 54.000 0.039 0.000 0.884 72 D CB 0.926 41.745 40.800 0.032 0.000 1.194 72 D HN 0.457 nan 8.370 nan 0.000 0.441 73 S N 2.804 118.561 115.700 0.096 0.000 2.423 73 S HA -0.211 4.259 4.470 0.000 0.000 0.231 73 S C 1.365 175.973 174.600 0.015 0.000 1.014 73 S CA 0.966 59.201 58.200 0.058 0.000 0.965 73 S CB -0.369 62.864 63.200 0.055 0.000 0.785 73 S HN 0.619 nan 8.310 nan 0.000 0.495 74 H N 1.157 120.217 119.070 -0.016 0.000 2.525 74 H HA 0.416 4.972 4.556 0.000 0.000 0.275 74 H C 0.407 175.728 175.328 -0.012 0.000 0.984 74 H CA 0.768 56.807 56.048 -0.015 0.000 1.264 74 H CB 0.126 29.875 29.762 -0.022 0.000 1.432 74 H HN 0.419 nan 8.280 nan 0.000 0.549 75 N N -0.245 118.515 118.700 0.100 0.000 2.599 75 N HA 0.192 4.932 4.740 0.000 0.000 0.283 75 N C 0.089 175.620 175.510 0.035 0.000 1.160 75 N CA 0.208 53.290 53.050 0.053 0.000 0.869 75 N CB 1.081 39.597 38.487 0.049 0.000 1.448 75 N HN 0.102 nan 8.380 nan 0.000 0.535 76 A N 3.375 126.210 122.820 0.024 0.000 2.121 76 A HA -0.061 4.259 4.320 0.000 0.000 0.218 76 A C 1.471 179.068 177.584 0.022 0.000 1.154 76 A CA 1.174 53.223 52.037 0.020 0.000 0.679 76 A CB -0.414 18.594 19.000 0.013 0.000 0.795 76 A HN 0.811 nan 8.150 nan 0.000 0.458 77 N N -0.800 117.914 118.700 0.023 0.000 2.457 77 N HA 0.138 4.878 4.740 0.000 0.000 0.180 77 N C -0.084 175.438 175.510 0.020 0.000 1.050 77 N CA 0.065 53.130 53.050 0.025 0.000 0.906 77 N CB -0.026 38.476 38.487 0.026 0.000 0.968 77 N HN 0.405 nan 8.380 nan 0.000 0.445 78 L N 1.344 122.577 121.223 0.017 0.000 2.312 78 L HA 0.288 4.628 4.340 0.000 0.000 0.281 78 L C -0.335 176.536 176.870 0.002 0.000 1.070 78 L CA -0.898 53.947 54.840 0.007 0.000 0.805 78 L CB 1.064 43.127 42.059 0.006 0.000 1.174 78 L HN 0.068 nan 8.230 nan 0.000 0.434 79 L N 3.227 124.443 121.223 -0.012 0.000 2.367 79 L HA 0.399 4.739 4.340 0.000 0.000 0.275 79 L C 0.360 177.219 176.870 -0.019 0.000 1.129 79 L CA 0.251 55.081 54.840 -0.017 0.000 0.839 79 L CB 0.996 43.033 42.059 -0.038 0.000 1.133 79 L HN 0.689 nan 8.230 nan 0.000 0.453 80 A N 6.064 128.876 122.820 -0.013 0.000 2.340 80 A HA 0.506 4.826 4.320 0.000 0.000 0.268 80 A C -0.342 177.228 177.584 -0.023 0.000 1.100 80 A CA -0.578 51.450 52.037 -0.015 0.000 0.803 80 A CB 0.054 19.052 19.000 -0.003 0.000 1.043 80 A HN 0.760 nan 8.150 nan 0.000 0.488 81 L N 1.439 122.645 121.223 -0.029 0.000 2.371 81 L HA 0.217 4.557 4.340 0.000 0.000 0.272 81 L C 0.544 177.403 176.870 -0.019 0.000 1.124 81 L CA -0.322 54.502 54.840 -0.027 0.000 0.816 81 L CB 0.637 42.676 42.059 -0.034 0.000 1.129 81 L HN 0.743 nan 8.230 nan 0.000 0.448 82 E N 2.846 123.037 120.200 -0.014 0.000 2.491 82 E HA -0.093 4.257 4.350 0.000 0.000 0.250 82 E C 0.033 176.630 176.600 -0.004 0.000 1.061 82 E CA 0.029 56.423 56.400 -0.010 0.000 0.942 82 E CB 0.128 29.822 29.700 -0.011 0.000 0.957 82 E HN 0.349 nan 8.360 nan 0.000 0.480 83 N N 4.100 122.797 118.700 -0.005 0.000 2.406 83 N HA -0.026 4.714 4.740 0.000 0.000 0.269 83 N C -0.744 174.767 175.510 0.001 0.000 1.210 83 N CA 0.304 53.351 53.050 -0.004 0.000 0.966 83 N CB 0.374 38.859 38.487 -0.004 0.000 1.293 83 N HN 0.472 nan 8.380 nan 0.000 0.491 84 T N -1.046 113.512 114.554 0.007 0.000 2.716 84 T HA 0.169 4.519 4.350 0.000 0.000 0.286 84 T C 1.037 175.746 174.700 0.015 0.000 1.052 84 T CA -0.664 61.444 62.100 0.014 0.000 1.024 84 T CB 0.930 69.813 68.868 0.026 0.000 1.349 84 T HN -0.012 nan 8.240 nan 0.000 0.525 85 V N 0.993 120.918 119.914 0.018 0.000 2.307 85 V HA -0.026 4.094 4.120 0.000 0.000 0.245 85 V C 2.168 178.268 176.094 0.009 0.000 1.045 85 V CA 2.633 64.939 62.300 0.011 0.000 1.024 85 V CB -0.846 30.984 31.823 0.012 0.000 0.651 85 V HN 0.955 nan 8.190 nan 0.000 0.449 86 S N 0.365 116.087 115.700 0.037 0.000 2.593 86 S HA 0.461 4.931 4.470 0.000 0.000 0.217 86 S C 0.658 175.247 174.600 -0.017 0.000 0.966 86 S CA 0.363 58.572 58.200 0.015 0.000 0.914 86 S CB -0.066 63.205 63.200 0.119 0.000 0.776 86 S HN 0.751 nan 8.310 nan 0.000 0.523 87 A N 1.557 124.392 122.820 0.025 0.000 2.302 87 A HA 0.773 5.093 4.320 0.000 0.000 0.285 87 A C 0.380 177.948 177.584 -0.026 0.000 1.105 87 A CA -0.542 51.511 52.037 0.027 0.000 0.816 87 A CB 0.215 19.236 19.000 0.036 0.000 1.067 87 A HN 0.406 nan 8.150 nan 0.000 0.489 88 A N 0.673 123.474 122.820 -0.031 0.000 2.450 88 A HA 0.565 4.885 4.320 0.000 0.000 0.255 88 A C 0.599 178.137 177.584 -0.077 0.000 1.096 88 A CA 0.420 52.421 52.037 -0.061 0.000 0.778 88 A CB -0.284 18.680 19.000 -0.060 0.000 1.031 88 A HN 2.006 nan 8.150 nan 0.000 0.494 89 A N 1.389 124.152 122.820 -0.095 0.000 2.299 89 A HA 0.747 5.067 4.320 0.000 0.000 0.332 89 A C 1.141 178.624 177.584 -0.168 0.000 1.131 89 A CA -0.003 51.965 52.037 -0.115 0.000 0.844 89 A CB 0.520 19.464 19.000 -0.093 0.000 1.251 89 A HN 2.695 nan 8.150 nan 0.000 0.486 90 G N -1.166 107.512 108.800 -0.204 0.000 2.143 90 G HA2 -0.146 3.814 3.960 0.000 0.000 0.248 90 G HA3 -0.146 3.814 3.960 0.000 0.000 0.248 90 G C -0.230 174.497 174.900 -0.289 0.000 0.991 90 G CA 0.670 45.617 45.100 -0.255 0.000 0.689 90 G HN 0.863 nan 8.290 nan 0.000 0.522 91 L N -1.233 119.840 121.223 -0.250 0.000 2.359 91 L HA 0.874 5.214 4.340 0.000 0.000 0.256 91 L C 0.462 177.246 176.870 -0.144 0.000 1.026 91 L CA -0.635 54.056 54.840 -0.247 0.000 0.828 91 L CB 2.430 44.316 42.059 -0.289 0.000 1.406 91 L HN 0.342 nan 8.230 nan 0.000 0.413 92 G N 0.691 109.430 108.800 -0.103 0.000 2.690 92 G HA2 0.665 4.625 3.960 0.000 0.000 0.293 92 G HA3 0.665 4.625 3.960 0.000 0.000 0.293 92 G C -1.528 173.355 174.900 -0.028 0.000 1.399 92 G CA -0.549 44.519 45.100 -0.053 0.000 0.890 92 G HN 0.370 nan 8.290 nan 0.000 0.485 93 I N 0.809 121.366 120.570 -0.022 0.000 2.365 93 I HA 0.309 4.479 4.170 0.000 0.000 0.291 93 I C 0.291 176.404 176.117 -0.008 0.000 1.004 93 I CA -0.417 60.877 61.300 -0.011 0.000 1.311 93 I CB 1.782 39.763 38.000 -0.031 0.000 1.401 93 I HN 0.357 nan 8.210 nan 0.000 0.491 94 Q N 6.625 126.435 119.800 0.015 0.000 2.293 94 Q HA 0.578 4.918 4.340 0.000 0.000 0.261 94 Q C -1.496 174.520 176.000 0.026 0.000 0.960 94 Q CA -0.736 55.078 55.803 0.018 0.000 0.882 94 Q CB 1.661 30.421 28.738 0.036 0.000 1.275 94 Q HN 0.594 nan 8.270 nan 0.000 0.445 95 L N 4.967 126.183 121.223 -0.011 0.000 2.309 95 L HA 0.565 4.905 4.340 0.000 0.000 0.282 95 L C -0.647 176.255 176.870 0.054 0.000 1.036 95 L CA -0.670 54.162 54.840 -0.015 0.000 0.806 95 L CB 1.066 42.959 42.059 -0.276 0.000 1.220 95 L HN 0.520 nan 8.230 nan 0.000 0.429 96 L N 2.475 123.780 121.223 0.135 0.000 2.354 96 L HA 0.529 4.869 4.340 0.000 0.000 0.264 96 L C -0.203 176.808 176.870 0.234 0.000 1.008 96 L CA -0.969 53.971 54.840 0.166 0.000 0.819 96 L CB 2.011 44.163 42.059 0.156 0.000 1.339 96 L HN 0.665 nan 8.230 nan 0.000 0.420 97 N N 0.184 119.000 118.700 0.193 0.000 2.366 97 N HA 0.014 4.754 4.740 0.000 0.000 0.277 97 N C 0.549 176.092 175.510 0.054 0.000 1.275 97 N CA -0.365 52.758 53.050 0.121 0.000 0.964 97 N CB 0.692 39.229 38.487 0.084 0.000 1.167 97 N HN 0.774 nan 8.380 nan 0.000 0.568 98 E N -0.739 119.387 120.200 -0.123 0.000 2.130 98 E HA -0.241 4.109 4.350 0.000 0.000 0.196 98 E C 0.668 177.322 176.600 0.090 0.000 0.998 98 E CA 1.473 57.828 56.400 -0.074 0.000 0.806 98 E CB 0.062 29.657 29.700 -0.175 0.000 0.738 98 E HN 0.525 nan 8.360 nan 0.000 0.459 99 Q N 0.024 119.850 119.800 0.044 0.000 2.322 99 Q HA 0.093 4.433 4.340 0.000 0.000 0.203 99 Q C -0.510 175.502 176.000 0.021 0.000 0.923 99 Q CA 0.198 56.020 55.803 0.032 0.000 0.949 99 Q CB 0.447 29.193 28.738 0.013 0.000 1.039 99 Q HN 0.224 nan 8.270 nan 0.000 0.496 100 Q N -0.875 118.958 119.800 0.055 0.000 2.487 100 Q HA -0.246 4.094 4.340 0.000 0.000 0.279 100 Q C -1.031 174.971 176.000 0.004 0.000 1.228 100 Q CA 0.542 56.337 55.803 -0.013 0.000 0.873 100 Q CB -2.440 26.193 28.738 -0.176 0.000 1.260 100 Q HN 0.505 nan 8.270 nan 0.000 0.471 101 N N 0.761 119.485 118.700 0.039 0.000 2.405 101 N HA 0.267 5.007 4.740 0.000 0.000 0.299 101 N C -0.582 174.963 175.510 0.058 0.000 1.075 101 N CA -0.731 52.340 53.050 0.036 0.000 0.884 101 N CB 1.125 39.631 38.487 0.032 0.000 1.194 101 N HN 0.144 nan 8.380 nan 0.000 0.491 102 Q N 2.100 121.929 119.800 0.048 0.000 2.239 102 Q HA 0.014 4.354 4.340 0.000 0.000 0.286 102 Q C -0.743 175.299 176.000 0.071 0.000 1.102 102 Q CA 0.286 56.121 55.803 0.054 0.000 0.936 102 Q CB 0.234 28.996 28.738 0.040 0.000 1.127 102 Q HN 0.518 nan 8.270 nan 0.000 0.380 103 I N 8.888 129.514 120.570 0.094 0.000 2.363 103 I HA 0.179 4.349 4.170 0.000 0.000 0.292 103 I C -1.814 174.363 176.117 0.101 0.000 1.075 103 I CA -2.046 59.330 61.300 0.127 0.000 1.333 103 I CB 0.632 38.758 38.000 0.210 0.000 1.415 103 I HN 0.530 nan 8.210 nan 0.000 0.502 104 P HA 0.098 nan 4.420 nan 0.000 0.276 104 P C -0.564 176.789 177.300 0.088 0.000 1.235 104 P CA -0.478 62.663 63.100 0.068 0.000 0.772 104 P CB 1.260 32.989 31.700 0.048 0.000 0.871 105 L N 4.450 125.717 121.223 0.073 0.000 2.426 105 L HA 0.162 4.502 4.340 0.000 0.000 0.271 105 L C 1.035 177.946 176.870 0.068 0.000 1.169 105 L CA 0.643 55.535 54.840 0.086 0.000 0.836 105 L CB -0.623 41.469 42.059 0.055 0.000 1.112 105 L HN 0.449 nan 8.230 nan 0.000 0.465 106 N N 1.825 120.570 118.700 0.076 0.000 2.725 106 N HA -0.211 4.529 4.740 0.000 0.000 0.249 106 N C -0.035 175.493 175.510 0.029 0.000 1.103 106 N CA 0.917 53.993 53.050 0.044 0.000 0.707 106 N CB -1.277 37.228 38.487 0.030 0.000 1.043 106 N HN 0.750 nan 8.380 nan 0.000 0.553 107 A N 0.631 123.471 122.820 0.034 0.000 2.310 107 A HA 0.596 4.916 4.320 0.000 0.000 0.260 107 A C -1.347 176.235 177.584 -0.004 0.000 1.112 107 A CA -0.431 51.615 52.037 0.016 0.000 0.804 107 A CB 0.085 19.097 19.000 0.019 0.000 1.081 107 A HN 0.158 nan 8.150 nan 0.000 0.499 108 P HA 0.392 nan 4.420 nan 0.000 0.285 108 P C 0.393 177.662 177.300 -0.052 0.000 1.280 108 P CA -0.485 62.600 63.100 -0.026 0.000 0.862 108 P CB 1.472 33.162 31.700 -0.016 0.000 1.153 109 S N 0.477 116.137 115.700 -0.067 0.000 2.374 109 S HA -0.199 4.271 4.470 0.000 0.000 0.227 109 S C 1.945 176.465 174.600 -0.133 0.000 1.037 109 S CA 2.167 60.296 58.200 -0.119 0.000 1.024 109 S CB -1.107 62.036 63.200 -0.095 0.000 0.861 109 S HN 0.769 nan 8.310 nan 0.000 0.456 110 S N 2.623 118.282 115.700 -0.069 0.000 2.370 110 S HA -0.066 4.404 4.470 0.000 0.000 0.226 110 S C 2.032 176.599 174.600 -0.055 0.000 1.033 110 S CA 0.972 59.144 58.200 -0.047 0.000 1.011 110 S CB -0.719 62.474 63.200 -0.012 0.000 0.852 110 S HN 0.570 nan 8.310 nan 0.000 0.457 111 A N 1.677 124.469 122.820 -0.047 0.000 2.015 111 A HA 0.303 4.623 4.320 0.000 0.000 0.219 111 A C 1.246 178.801 177.584 -0.048 0.000 1.163 111 A CA 0.529 52.548 52.037 -0.031 0.000 0.646 111 A CB -0.640 18.352 19.000 -0.013 0.000 0.806 111 A HN 0.566 nan 8.150 nan 0.000 0.448 112 L N -0.510 120.655 121.223 -0.097 0.000 2.479 112 L HA 0.364 4.704 4.340 0.000 0.000 0.249 112 L C 0.232 176.987 176.870 -0.192 0.000 1.178 112 L CA -0.525 54.239 54.840 -0.127 0.000 0.811 112 L CB 0.974 42.926 42.059 -0.178 0.000 1.187 112 L HN 0.070 nan 8.230 nan 0.000 0.480 113 S N -1.861 113.734 115.700 -0.175 0.000 2.566 113 S HA 0.465 4.935 4.470 0.000 0.000 0.298 113 S C -1.062 173.415 174.600 -0.204 0.000 1.083 113 S CA -0.690 57.417 58.200 -0.156 0.000 0.978 113 S CB 1.284 64.476 63.200 -0.014 0.000 1.073 113 S HN 0.328 nan 8.310 nan 0.000 0.491 114 W N 1.192 122.504 121.300 0.019 0.000 2.129 114 W HA 0.429 5.089 4.660 0.000 0.000 0.349 114 W C 0.212 176.735 176.519 0.006 0.000 1.279 114 W CA -0.153 57.199 57.345 0.012 0.000 1.306 114 W CB 0.547 30.016 29.460 0.014 0.000 1.140 114 W HN 0.354 nan 8.180 nan 0.000 0.613 115 T N 1.181 115.919 114.554 0.306 0.000 2.965 115 T HA 0.169 4.519 4.350 0.000 0.000 0.306 115 T C -0.550 174.233 174.700 0.138 0.000 0.991 115 T CA -0.815 61.376 62.100 0.150 0.000 1.001 115 T CB 0.741 69.652 68.868 0.073 0.000 0.984 115 T HN 0.180 nan 8.240 nan 0.000 0.446 116 T N 5.057 119.665 114.554 0.091 0.000 2.871 116 T HA 0.239 4.590 4.350 0.000 0.000 0.296 116 T C 0.391 175.121 174.700 0.050 0.000 0.998 116 T CA 0.120 62.254 62.100 0.057 0.000 1.162 116 T CB -0.052 68.833 68.868 0.029 0.000 0.947 116 T HN 0.326 nan 8.240 nan 0.000 0.536 117 L N 2.360 123.617 121.223 0.057 0.000 2.304 117 L HA 0.534 4.874 4.340 0.000 0.000 0.268 117 L C 0.571 177.460 176.870 0.031 0.000 1.010 117 L CA -1.090 53.784 54.840 0.056 0.000 0.813 117 L CB 1.516 43.635 42.059 0.099 0.000 1.315 117 L HN 0.462 nan 8.230 nan 0.000 0.445 118 T N 1.477 116.046 114.554 0.026 0.000 2.756 118 T HA 0.330 4.680 4.350 0.000 0.000 0.290 118 T C -2.513 172.193 174.700 0.009 0.000 0.985 118 T CA -1.219 60.888 62.100 0.011 0.000 0.955 118 T CB 1.291 70.162 68.868 0.005 0.000 0.930 118 T HN 0.225 nan 8.240 nan 0.000 0.451 119 P HA 0.192 nan 4.420 nan 0.000 0.264 119 P C 1.194 178.486 177.300 -0.012 0.000 1.193 119 P CA 0.917 64.011 63.100 -0.009 0.000 0.763 119 P CB 0.398 32.087 31.700 -0.018 0.000 0.810 120 G N 2.285 111.076 108.800 -0.015 0.000 2.458 120 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 120 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 120 G C 0.170 175.065 174.900 -0.009 0.000 1.113 120 G CA 0.022 45.113 45.100 -0.016 0.000 0.655 120 G HN 0.515 nan 8.290 nan 0.000 0.513 121 K N 1.711 122.109 120.400 -0.004 0.000 2.098 121 K HA 0.537 4.857 4.320 0.000 0.000 0.257 121 K C -2.436 174.169 176.600 0.008 0.000 0.999 121 K CA -2.124 54.163 56.287 0.000 0.000 0.924 121 K CB 0.613 33.113 32.500 -0.000 0.000 1.028 121 K HN 0.147 nan 8.250 nan 0.000 0.466 122 P HA 0.128 nan 4.420 nan 0.000 0.272 122 P C -0.565 176.747 177.300 0.020 0.000 1.223 122 P CA -0.027 63.083 63.100 0.018 0.000 0.784 122 P CB 0.572 32.280 31.700 0.014 0.000 0.923 123 N N 0.169 118.889 118.700 0.033 0.000 2.229 123 N HA 0.378 5.118 4.740 0.000 0.000 0.298 123 N C -1.127 174.398 175.510 0.025 0.000 1.114 123 N CA -0.380 52.689 53.050 0.031 0.000 0.776 123 N CB 1.993 40.513 38.487 0.056 0.000 1.501 123 N HN 0.223 nan 8.380 nan 0.000 0.474 124 T N 1.737 116.289 114.554 -0.003 0.000 2.815 124 T HA 0.410 4.760 4.350 0.000 0.000 0.289 124 T C 0.028 174.688 174.700 -0.067 0.000 1.000 124 T CA -0.475 61.608 62.100 -0.028 0.000 0.958 124 T CB 0.795 69.633 68.868 -0.049 0.000 0.944 124 T HN 0.174 nan 8.240 nan 0.000 0.442 125 L N 4.325 125.514 121.223 -0.057 0.000 2.275 125 L HA 0.481 4.821 4.340 0.000 0.000 0.288 125 L C 0.287 176.927 176.870 -0.384 0.000 1.046 125 L CA -0.861 53.866 54.840 -0.188 0.000 0.805 125 L CB 0.676 42.752 42.059 0.029 0.000 1.193 125 L HN 0.506 nan 8.230 nan 0.000 0.426 126 N N 3.603 121.897 118.700 -0.677 0.000 2.400 126 N HA 0.620 5.360 4.740 0.000 0.000 0.288 126 N C -0.938 173.887 175.510 -1.141 0.000 1.024 126 N CA -0.200 52.435 53.050 -0.692 0.000 0.894 126 N CB 2.162 40.372 38.487 -0.462 0.000 1.173 126 N HN 0.261 nan 8.380 nan 0.000 0.487 127 F N 0.621 120.105 119.950 -0.777 0.000 2.790 127 F HA 0.541 5.068 4.527 0.000 0.000 0.337 127 F C -0.725 174.388 175.800 -1.145 0.000 1.163 127 F CA -0.722 56.740 58.000 -0.896 0.000 0.997 127 F CB 1.144 39.390 39.000 -1.256 0.000 1.437 127 F HN 0.256 nan 8.300 nan 0.000 0.512 128 Y N -0.197 119.964 120.300 -0.232 0.000 2.562 128 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 128 Y C -0.469 175.544 175.900 0.188 0.000 1.045 128 Y CA -1.389 56.691 58.100 -0.033 0.000 1.028 128 Y CB 2.008 40.467 38.460 -0.001 0.000 1.297 128 Y HN 0.696 nan 8.280 nan 0.000 0.463 129 A N 2.410 125.501 122.820 0.451 0.000 2.413 129 A HA 1.017 5.337 4.320 0.000 0.000 0.307 129 A C -0.907 176.799 177.584 0.203 0.000 1.087 129 A CA -0.815 51.407 52.037 0.309 0.000 0.750 129 A CB 1.958 21.114 19.000 0.260 0.000 1.296 129 A HN 0.862 nan 8.150 nan 0.000 0.423 130 R N 0.459 121.036 120.500 0.130 0.000 2.741 130 R HA 0.685 5.025 4.340 0.000 0.000 0.274 130 R C -2.043 174.313 176.300 0.093 0.000 1.029 130 R CA -0.925 55.239 56.100 0.107 0.000 0.880 130 R CB 0.616 30.970 30.300 0.090 0.000 1.264 130 R HN 0.476 nan 8.270 nan 0.000 0.465 131 L N 1.256 122.554 121.223 0.124 0.000 2.322 131 L HA 0.618 4.958 4.340 0.000 0.000 0.279 131 L C -0.178 176.797 176.870 0.175 0.000 1.036 131 L CA -0.844 54.079 54.840 0.138 0.000 0.807 131 L CB 1.809 43.996 42.059 0.213 0.000 1.226 131 L HN 0.577 nan 8.230 nan 0.000 0.433 132 M N 2.255 121.907 119.600 0.087 0.000 2.393 132 M HA 0.637 5.117 4.480 0.000 0.000 0.299 132 M C -0.937 175.345 176.300 -0.030 0.000 1.103 132 M CA -0.541 54.809 55.300 0.084 0.000 0.910 132 M CB 2.085 34.716 32.600 0.051 0.000 1.659 132 M HN 0.674 nan 8.290 nan 0.000 0.445 133 A N 2.373 125.187 122.820 -0.010 0.000 2.409 133 A HA 0.456 4.776 4.320 0.000 0.000 0.262 133 A C 0.816 178.350 177.584 -0.083 0.000 1.113 133 A CA 0.143 52.093 52.037 -0.144 0.000 0.790 133 A CB -0.006 18.973 19.000 -0.034 0.000 1.046 133 A HN 0.971 nan 8.150 nan 0.000 0.496 134 T N 0.014 114.487 114.554 -0.136 0.000 3.000 134 T HA 0.237 4.587 4.350 0.000 0.000 0.248 134 T C 0.593 175.224 174.700 -0.114 0.000 1.034 134 T CA 0.464 62.504 62.100 -0.100 0.000 1.060 134 T CB -0.027 68.755 68.868 -0.143 0.000 0.983 134 T HN 0.683 nan 8.240 nan 0.000 0.482 135 Q N 0.216 119.918 119.800 -0.163 0.000 2.423 135 Q HA 0.746 5.086 4.340 0.000 0.000 0.278 135 Q C -1.859 174.087 176.000 -0.090 0.000 1.097 135 Q CA -1.041 54.691 55.803 -0.118 0.000 0.809 135 Q CB 3.359 32.000 28.738 -0.161 0.000 1.391 135 Q HN 0.107 nan 8.270 nan 0.000 0.428 136 V N 2.201 122.089 119.914 -0.043 0.000 2.638 136 V HA 0.473 4.593 4.120 0.000 0.000 0.306 136 V C -2.135 173.952 176.094 -0.011 0.000 1.052 136 V CA -1.332 60.959 62.300 -0.016 0.000 0.885 136 V CB 1.678 33.511 31.823 0.017 0.000 0.999 136 V HN 0.767 nan 8.190 nan 0.000 0.424 137 P HA 0.487 nan 4.420 nan 0.000 0.282 137 P C -0.499 176.779 177.300 -0.036 0.000 1.249 137 P CA -0.313 62.788 63.100 0.001 0.000 0.806 137 P CB 1.149 32.856 31.700 0.011 0.000 0.984 138 V N 1.424 121.310 119.914 -0.046 0.000 2.963 138 V HA 0.250 4.370 4.120 0.000 0.000 0.306 138 V C 1.094 177.144 176.094 -0.073 0.000 1.077 138 V CA 0.216 62.437 62.300 -0.131 0.000 1.124 138 V CB 0.813 32.477 31.823 -0.267 0.000 0.987 138 V HN 0.946 nan 8.190 nan 0.000 0.487 139 T N 1.852 116.350 114.554 -0.094 0.000 2.807 139 T HA 0.758 5.108 4.350 0.000 0.000 0.279 139 T C -0.314 174.349 174.700 -0.061 0.000 0.993 139 T CA -0.216 61.847 62.100 -0.061 0.000 0.970 139 T CB 1.454 70.286 68.868 -0.060 0.000 0.950 139 T HN 1.092 nan 8.240 nan 0.000 0.441 140 A N 2.534 125.329 122.820 -0.041 0.000 2.322 140 A HA 0.948 5.268 4.320 0.000 0.000 0.269 140 A C 0.886 178.426 177.584 -0.073 0.000 1.094 140 A CA 0.149 52.163 52.037 -0.039 0.000 0.807 140 A CB 0.127 19.114 19.000 -0.020 0.000 1.047 140 A HN 1.904 nan 8.150 nan 0.000 0.487 141 G N -0.202 108.544 108.800 -0.089 0.000 2.344 141 G HA2 0.376 4.337 3.960 0.000 0.000 0.282 141 G HA3 0.376 4.337 3.960 0.000 0.000 0.282 141 G C -1.186 173.628 174.900 -0.143 0.000 1.281 141 G CA -0.925 44.071 45.100 -0.173 0.000 0.877 141 G HN 0.875 nan 8.290 nan 0.000 0.494 142 H N -0.320 118.744 119.070 -0.009 0.000 2.790 142 H HA 0.401 4.957 4.556 0.000 0.000 0.358 142 H C 0.071 175.390 175.328 -0.015 0.000 1.103 142 H CA 0.463 56.506 56.048 -0.009 0.000 1.426 142 H CB 0.967 30.722 29.762 -0.011 0.000 1.424 142 H HN 0.305 nan 8.280 nan 0.000 0.599 143 I N 3.183 123.825 120.570 0.120 0.000 2.355 143 I HA 0.162 4.332 4.170 0.000 0.000 0.288 143 I C -0.336 175.799 176.117 0.029 0.000 0.999 143 I CA -0.188 61.143 61.300 0.051 0.000 1.163 143 I CB 0.627 38.647 38.000 0.033 0.000 1.316 143 I HN 0.465 nan 8.210 nan 0.000 0.454 144 N N 5.342 124.048 118.700 0.009 0.000 2.480 144 N HA 0.762 5.502 4.740 0.000 0.000 0.289 144 N C -1.253 174.239 175.510 -0.030 0.000 1.073 144 N CA -0.437 52.602 53.050 -0.019 0.000 0.885 144 N CB 2.357 40.828 38.487 -0.027 0.000 1.421 144 N HN 0.661 nan 8.380 nan 0.000 0.503 145 A N 1.073 123.864 122.820 -0.047 0.000 2.574 145 A HA 0.822 5.142 4.320 0.000 0.000 0.297 145 A C -0.707 176.833 177.584 -0.074 0.000 1.062 145 A CA -0.707 51.298 52.037 -0.053 0.000 0.686 145 A CB 1.194 20.163 19.000 -0.052 0.000 1.285 145 A HN 0.454 nan 8.150 nan 0.000 0.403 146 T N -1.193 113.322 114.554 -0.066 0.000 2.916 146 T HA 0.932 5.282 4.350 0.000 0.000 0.292 146 T C -0.367 174.300 174.700 -0.054 0.000 1.055 146 T CA -0.170 61.883 62.100 -0.079 0.000 1.009 146 T CB 1.836 70.661 68.868 -0.070 0.000 1.118 146 T HN 2.286 nan 8.240 nan 0.000 0.497 147 A N 1.243 124.036 122.820 -0.046 0.000 2.549 147 A HA 0.752 5.072 4.320 0.000 0.000 0.297 147 A C -0.170 177.460 177.584 0.076 0.000 1.061 147 A CA -0.874 51.179 52.037 0.026 0.000 0.690 147 A CB 1.578 20.610 19.000 0.054 0.000 1.287 147 A HN 0.869 nan 8.150 nan 0.000 0.402 148 T N 1.605 116.206 114.554 0.078 0.000 2.934 148 T HA 0.700 5.050 4.350 0.000 0.000 0.283 148 T C -0.597 174.170 174.700 0.112 0.000 1.005 148 T CA 0.128 62.244 62.100 0.026 0.000 1.041 148 T CB 0.354 69.183 68.868 -0.065 0.000 1.042 148 T HN 0.838 nan 8.240 nan 0.000 0.505 149 F N -0.703 119.171 119.950 -0.127 0.000 2.576 149 F HA 0.809 5.336 4.527 0.000 0.000 0.313 149 F C -0.516 175.142 175.800 -0.237 0.000 1.078 149 F CA -0.943 56.855 58.000 -0.335 0.000 0.921 149 F CB 1.265 39.902 39.000 -0.605 0.000 1.232 149 F HN 0.356 nan 8.300 nan 0.000 0.459 150 T N 3.860 118.317 114.554 -0.161 0.000 2.863 150 T HA 0.651 5.001 4.350 0.000 0.000 0.285 150 T C -1.163 173.476 174.700 -0.103 0.000 1.009 150 T CA -0.561 61.449 62.100 -0.149 0.000 0.989 150 T CB 1.844 70.637 68.868 -0.125 0.000 1.004 150 T HN 0.503 nan 8.240 nan 0.000 0.455 151 L N 2.554 123.720 121.223 -0.095 0.000 2.305 151 L HA 0.472 4.812 4.340 0.000 0.000 0.284 151 L C 0.265 176.978 176.870 -0.262 0.000 1.013 151 L CA -0.300 54.417 54.840 -0.206 0.000 0.819 151 L CB 1.385 43.307 42.059 -0.228 0.000 1.227 151 L HN 0.679 nan 8.230 nan 0.000 0.417 152 E N 3.297 123.330 120.200 -0.279 0.000 2.114 152 E HA 0.291 4.641 4.350 0.000 0.000 0.266 152 E C -1.432 175.128 176.600 -0.066 0.000 0.896 152 E CA -0.607 55.722 56.400 -0.118 0.000 0.750 152 E CB 0.737 30.392 29.700 -0.076 0.000 1.121 152 E HN 0.425 nan 8.360 nan 0.000 0.413 153 Y N 2.206 122.639 120.300 0.222 0.000 2.310 153 Y HA 0.127 4.677 4.550 0.000 0.000 0.326 153 Y C 1.070 177.127 175.900 0.263 0.000 1.151 153 Y CA -0.378 57.872 58.100 0.250 0.000 1.195 153 Y CB 1.129 39.669 38.460 0.133 0.000 1.210 153 Y HN 0.539 nan 8.280 nan 0.000 0.483 154 Q N 0.000 119.967 119.800 0.278 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.707 55.803 -0.160 0.000 1.022 154 Q CB 0.000 28.329 28.738 -0.681 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481