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 3i07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNKNMSTIY QTSATASAGR NGVVSTEDKL LELNLSYPKE MGGSGTATNP DATA SEQUENCE EQLFAVGYAA CFSNAILHVA REAKVALKEA PVTATVGIGP NGQGGFALSV DATA SEQUENCE ALAAHIALED EQARQLVTVA HQVCPYSNAV RGNIDVQVSV NGLAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 R N 2.287 122.787 120.500 0.001 0.000 2.316 2 R HA 0.116 4.450 4.340 -0.010 0.000 0.202 2 R C 0.532 176.831 176.300 -0.001 0.000 1.029 2 R CA 2.091 58.191 56.100 0.001 0.000 1.018 2 R CB -1.492 28.807 30.300 -0.001 0.000 0.888 2 R HN 0.872 nan 8.270 nan 0.000 0.471 3 N N -0.702 117.996 118.700 -0.003 0.000 2.356 3 N HA 0.086 4.820 4.740 -0.010 0.000 0.178 3 N C 0.571 176.077 175.510 -0.007 0.000 1.075 3 N CA 0.509 53.555 53.050 -0.006 0.000 0.889 3 N CB 0.506 38.989 38.487 -0.008 0.000 0.999 3 N HN 0.521 nan 8.380 nan 0.000 0.464 4 K N 1.677 122.075 120.400 -0.004 0.000 2.316 4 K HA 0.135 4.449 4.320 -0.010 0.000 0.289 4 K C -0.362 176.236 176.600 -0.003 0.000 1.070 4 K CA -0.494 55.791 56.287 -0.005 0.000 0.928 4 K CB 0.028 32.526 32.500 -0.003 0.000 1.039 4 K HN 0.109 nan 8.250 nan 0.000 0.480 5 N N 3.388 122.085 118.700 -0.004 0.000 2.400 5 N HA 0.023 4.757 4.740 -0.010 0.000 0.267 5 N C 0.605 176.115 175.510 -0.000 0.000 1.208 5 N CA -0.030 53.019 53.050 -0.001 0.000 0.951 5 N CB 0.219 38.704 38.487 -0.004 0.000 1.227 5 N HN 0.663 nan 8.380 nan 0.000 0.488 6 M N 0.947 120.548 119.600 0.002 0.000 2.492 6 M HA -0.025 4.449 4.480 -0.010 0.000 0.262 6 M C 0.042 176.344 176.300 0.004 0.000 1.090 6 M CA 0.382 55.684 55.300 0.002 0.000 1.110 6 M CB -0.077 32.525 32.600 0.004 0.000 1.407 6 M HN 0.640 nan 8.290 nan 0.000 0.470 7 S N -0.862 114.841 115.700 0.006 0.000 2.550 7 S HA 0.227 4.691 4.470 -0.010 0.000 0.274 7 S C -0.556 174.051 174.600 0.012 0.000 1.110 7 S CA -0.982 57.222 58.200 0.007 0.000 1.013 7 S CB 0.813 64.019 63.200 0.010 0.000 1.152 7 S HN 0.046 nan 8.310 nan 0.000 0.450 8 T N 4.538 119.097 114.554 0.009 0.000 2.799 8 T HA 0.294 4.638 4.350 -0.010 0.000 0.296 8 T C 1.447 176.165 174.700 0.031 0.000 0.947 8 T CA -0.196 61.912 62.100 0.013 0.000 1.141 8 T CB 0.072 68.936 68.868 -0.006 0.000 0.891 8 T HN 0.658 nan 8.240 nan 0.000 0.533 9 I N 1.783 122.386 120.570 0.056 0.000 2.703 9 I HA 0.143 4.307 4.170 -0.010 0.000 0.259 9 I C 0.184 176.394 176.117 0.155 0.000 1.151 9 I CA 0.506 61.855 61.300 0.083 0.000 1.470 9 I CB 0.256 38.300 38.000 0.074 0.000 1.112 9 I HN 0.546 nan 8.210 nan 0.000 0.437 10 Y N 1.123 121.424 120.300 0.001 0.000 2.479 10 Y HA 0.522 5.066 4.550 -0.010 0.000 0.338 10 Y C -1.004 174.899 175.900 0.004 0.000 1.055 10 Y CA -1.060 57.042 58.100 0.004 0.000 1.023 10 Y CB 1.166 39.630 38.460 0.006 0.000 1.287 10 Y HN -0.068 nan 8.280 nan 0.000 0.447 11 Q N 3.742 123.162 119.800 -0.633 0.000 2.372 11 Q HA 0.645 4.979 4.340 -0.010 0.000 0.273 11 Q C -1.613 173.949 176.000 -0.730 0.000 1.078 11 Q CA -0.633 54.843 55.803 -0.544 0.000 0.806 11 Q CB 2.542 31.137 28.738 -0.239 0.000 1.332 11 Q HN 0.873 nan 8.270 nan 0.000 0.435 12 T N 0.418 114.673 114.554 -0.497 0.000 2.838 12 T HA 0.813 5.157 4.350 -0.010 0.000 0.292 12 T C -1.586 173.029 174.700 -0.143 0.000 1.113 12 T CA -0.109 61.815 62.100 -0.293 0.000 1.008 12 T CB 1.635 70.381 68.868 -0.204 0.000 1.259 12 T HN 0.733 nan 8.240 nan 0.000 0.520 13 S N 0.173 115.827 115.700 -0.077 0.000 2.565 13 S HA 0.887 5.350 4.470 -0.010 0.000 0.269 13 S C -1.189 173.397 174.600 -0.022 0.000 1.153 13 S CA -0.520 57.651 58.200 -0.048 0.000 0.835 13 S CB 1.319 64.490 63.200 -0.049 0.000 1.122 13 S HN 1.396 nan 8.310 nan 0.000 0.462 14 A N 1.078 123.888 122.820 -0.016 0.000 2.572 14 A HA 0.943 5.257 4.320 -0.010 0.000 0.295 14 A C -0.398 177.180 177.584 -0.010 0.000 1.072 14 A CA -0.477 51.556 52.037 -0.007 0.000 0.691 14 A CB 1.542 20.543 19.000 0.003 0.000 1.291 14 A HN 1.839 nan 8.150 nan 0.000 0.404 15 T N -1.035 113.514 114.554 -0.008 0.000 2.861 15 T HA 0.848 5.192 4.350 -0.010 0.000 0.287 15 T C -0.422 174.272 174.700 -0.011 0.000 1.003 15 T CA -0.010 62.083 62.100 -0.010 0.000 0.977 15 T CB 1.577 70.440 68.868 -0.009 0.000 0.996 15 T HN 2.107 nan 8.240 nan 0.000 0.448 16 A N 1.553 124.364 122.820 -0.014 0.000 2.449 16 A HA 0.775 5.089 4.320 -0.010 0.000 0.302 16 A C 0.423 177.997 177.584 -0.017 0.000 1.048 16 A CA -0.882 51.145 52.037 -0.017 0.000 0.708 16 A CB 1.645 20.631 19.000 -0.024 0.000 1.274 16 A HN 0.836 nan 8.150 nan 0.000 0.410 17 S N 0.332 116.023 115.700 -0.016 0.000 2.649 17 S HA 0.306 4.770 4.470 -0.010 0.000 0.246 17 S C 0.961 175.554 174.600 -0.012 0.000 1.057 17 S CA 0.657 58.849 58.200 -0.012 0.000 1.051 17 S CB 0.910 64.105 63.200 -0.008 0.000 1.018 17 S HN 1.369 nan 8.310 nan 0.000 0.569 18 A N 1.448 124.257 122.820 -0.018 0.000 2.630 18 A HA 0.695 5.009 4.320 -0.010 0.000 0.290 18 A C 1.296 178.860 177.584 -0.034 0.000 1.267 18 A CA 0.182 52.209 52.037 -0.017 0.000 0.950 18 A CB -0.860 18.131 19.000 -0.014 0.000 1.144 18 A HN 0.615 nan 8.150 nan 0.000 0.527 19 G N 1.115 109.891 108.800 -0.040 0.000 2.651 19 G HA2 -0.394 3.560 3.960 -0.010 0.000 0.315 19 G HA3 -0.394 3.560 3.960 -0.010 0.000 0.315 19 G C 0.942 175.770 174.900 -0.119 0.000 1.258 19 G CA 0.801 45.862 45.100 -0.064 0.000 1.002 19 G HN 0.573 nan 8.290 nan 0.000 0.551 20 R N 0.913 121.292 120.500 -0.203 0.000 2.323 20 R HA 0.101 4.435 4.340 -0.010 0.000 0.198 20 R C 0.607 176.657 176.300 -0.417 0.000 0.988 20 R CA 0.683 56.555 56.100 -0.379 0.000 1.041 20 R CB -0.026 29.867 30.300 -0.677 0.000 0.926 20 R HN 0.275 nan 8.270 nan 0.000 0.476 21 N N 0.386 118.944 118.700 -0.236 0.000 2.750 21 N HA 0.244 4.978 4.740 -0.010 0.000 0.253 21 N C -1.031 174.446 175.510 -0.055 0.000 1.408 21 N CA 0.080 53.050 53.050 -0.134 0.000 0.780 21 N CB 1.282 39.760 38.487 -0.015 0.000 1.191 21 N HN 0.258 nan 8.380 nan 0.000 0.511 22 G N -0.982 107.784 108.800 -0.057 0.000 2.344 22 G HA2 0.201 4.155 3.960 -0.010 0.000 0.282 22 G HA3 0.201 4.155 3.960 -0.010 0.000 0.282 22 G C -1.247 173.634 174.900 -0.032 0.000 1.281 22 G CA -0.137 44.944 45.100 -0.031 0.000 0.877 22 G HN 0.340 nan 8.290 nan 0.000 0.494 23 V N -1.833 118.069 119.914 -0.021 0.000 2.785 23 V HA 0.855 4.968 4.120 -0.010 0.000 0.300 23 V C 0.188 176.272 176.094 -0.017 0.000 1.062 23 V CA -0.603 61.687 62.300 -0.016 0.000 1.029 23 V CB 1.210 33.028 31.823 -0.009 0.000 1.024 23 V HN 1.736 nan 8.190 nan 0.000 0.477 24 V N 3.220 123.127 119.914 -0.012 0.000 2.932 24 V HA 0.907 5.021 4.120 -0.010 0.000 0.307 24 V C -0.423 175.671 176.094 -0.001 0.000 1.147 24 V CA 0.631 62.925 62.300 -0.009 0.000 0.951 24 V CB 2.443 34.259 31.823 -0.012 0.000 1.031 24 V HN 1.747 nan 8.190 nan 0.000 0.426 25 S N 2.537 118.238 115.700 0.002 0.000 2.537 25 S HA 0.641 5.105 4.470 -0.010 0.000 0.270 25 S C -0.452 174.153 174.600 0.008 0.000 1.142 25 S CA -0.134 58.070 58.200 0.007 0.000 0.870 25 S CB 1.628 64.832 63.200 0.006 0.000 1.112 25 S HN 1.598 nan 8.310 nan 0.000 0.466 26 T N -0.012 114.552 114.554 0.015 0.000 2.900 26 T HA 0.287 4.631 4.350 -0.010 0.000 0.307 26 T C 0.955 175.660 174.700 0.009 0.000 1.065 26 T CA -0.316 61.793 62.100 0.015 0.000 1.105 26 T CB 0.224 69.109 68.868 0.029 0.000 0.979 26 T HN 0.720 nan 8.240 nan 0.000 0.544 27 E N 1.159 121.360 120.200 0.002 0.000 2.204 27 E HA -0.141 4.203 4.350 -0.010 0.000 0.194 27 E C 1.367 177.969 176.600 0.004 0.000 0.989 27 E CA 1.344 57.744 56.400 -0.001 0.000 0.824 27 E CB -0.096 29.599 29.700 -0.009 0.000 0.756 27 E HN 0.897 nan 8.360 nan 0.000 0.477 28 D N 0.171 120.576 120.400 0.009 0.000 2.363 28 D HA -0.104 4.530 4.640 -0.010 0.000 0.226 28 D C 0.351 176.661 176.300 0.017 0.000 1.020 28 D CA 0.198 54.208 54.000 0.015 0.000 0.892 28 D CB 0.102 40.916 40.800 0.024 0.000 0.900 28 D HN -0.173 nan 8.370 nan 0.000 0.531 29 K N -0.674 119.736 120.400 0.016 0.000 3.274 29 K HA -0.200 4.114 4.320 -0.010 0.000 0.300 29 K C 1.178 177.790 176.600 0.020 0.000 1.230 29 K CA 0.628 56.925 56.287 0.015 0.000 0.884 29 K CB -2.253 30.253 32.500 0.011 0.000 1.242 29 K HN 0.365 nan 8.250 nan 0.000 0.467 30 L N -0.724 120.516 121.223 0.027 0.000 2.093 30 L HA -0.081 4.253 4.340 -0.010 0.000 0.208 30 L C 1.075 177.962 176.870 0.029 0.000 1.085 30 L CA 0.806 55.664 54.840 0.031 0.000 0.755 30 L CB -0.054 42.031 42.059 0.043 0.000 0.904 30 L HN 0.134 nan 8.230 nan 0.000 0.435 31 L N 0.341 121.582 121.223 0.031 0.000 2.319 31 L HA 0.392 4.726 4.340 -0.010 0.000 0.281 31 L C -0.909 175.974 176.870 0.022 0.000 1.005 31 L CA -0.079 54.779 54.840 0.029 0.000 0.828 31 L CB 1.415 43.497 42.059 0.039 0.000 1.227 31 L HN 0.009 nan 8.230 nan 0.000 0.415 32 E N 6.132 126.342 120.200 0.017 0.000 2.246 32 E HA 0.646 4.990 4.350 -0.010 0.000 0.266 32 E C -1.439 175.167 176.600 0.009 0.000 0.880 32 E CA -0.556 55.851 56.400 0.012 0.000 0.762 32 E CB 2.365 32.071 29.700 0.009 0.000 1.180 32 E HN 0.492 nan 8.360 nan 0.000 0.416 33 L N 2.150 123.376 121.223 0.006 0.000 2.393 33 L HA 0.478 4.811 4.340 -0.010 0.000 0.260 33 L C -0.449 176.419 176.870 -0.004 0.000 1.002 33 L CA -1.171 53.671 54.840 0.003 0.000 0.818 33 L CB 2.043 44.105 42.059 0.006 0.000 1.369 33 L HN 0.428 nan 8.230 nan 0.000 0.412 34 N N 2.429 121.126 118.700 -0.006 0.000 2.498 34 N HA 0.607 5.341 4.740 -0.010 0.000 0.287 34 N C -1.113 174.384 175.510 -0.022 0.000 1.097 34 N CA -0.356 52.686 53.050 -0.013 0.000 0.973 34 N CB 2.044 40.526 38.487 -0.007 0.000 1.153 34 N HN 0.347 nan 8.380 nan 0.000 0.472 35 L N 0.744 121.943 121.223 -0.040 0.000 2.342 35 L HA 0.547 4.881 4.340 -0.010 0.000 0.271 35 L C 0.291 177.109 176.870 -0.086 0.000 1.008 35 L CA -0.666 54.134 54.840 -0.067 0.000 0.818 35 L CB 1.879 43.881 42.059 -0.095 0.000 1.296 35 L HN 0.611 nan 8.230 nan 0.000 0.427 36 S N 0.160 115.802 115.700 -0.096 0.000 2.638 36 S HA 0.592 5.056 4.470 -0.010 0.000 0.274 36 S C -1.145 173.382 174.600 -0.122 0.000 1.157 36 S CA -0.858 57.287 58.200 -0.091 0.000 0.826 36 S CB 1.162 64.363 63.200 0.002 0.000 1.139 36 S HN 0.325 nan 8.310 nan 0.000 0.474 37 Y N 2.309 122.602 120.300 -0.013 0.000 2.411 37 Y HA 0.363 4.906 4.550 -0.011 0.000 0.333 37 Y C -1.757 174.137 175.900 -0.010 0.000 1.186 37 Y CA -1.158 56.932 58.100 -0.017 0.000 1.381 37 Y CB 0.419 38.866 38.460 -0.022 0.000 1.273 37 Y HN 0.498 nan 8.280 nan 0.000 0.546 38 P HA 0.011 nan 4.420 nan 0.000 0.274 38 P C 0.212 177.562 177.300 0.083 0.000 1.246 38 P CA -0.401 62.752 63.100 0.089 0.000 0.795 38 P CB 1.099 32.839 31.700 0.066 0.000 1.006 39 K N 1.294 121.725 120.400 0.052 0.000 2.074 39 K HA -0.197 4.117 4.320 -0.010 0.000 0.209 39 K C 1.731 178.347 176.600 0.026 0.000 1.048 39 K CA 1.885 58.193 56.287 0.034 0.000 0.926 39 K CB -0.572 31.942 32.500 0.025 0.000 0.713 39 K HN 0.470 nan 8.250 nan 0.000 0.444 40 E N -0.094 120.124 120.200 0.031 0.000 2.209 40 E HA -0.092 4.251 4.350 -0.010 0.000 0.196 40 E C 1.339 177.949 176.600 0.018 0.000 0.993 40 E CA 1.026 57.441 56.400 0.025 0.000 0.819 40 E CB -0.058 29.661 29.700 0.031 0.000 0.745 40 E HN 0.266 nan 8.360 nan 0.000 0.477 41 M N -1.145 118.471 119.600 0.027 0.000 2.560 41 M HA 0.252 4.726 4.480 -0.010 0.000 0.297 41 M C 0.591 176.835 176.300 -0.092 0.000 1.201 41 M CA 0.282 55.577 55.300 -0.009 0.000 0.973 41 M CB 1.069 33.715 32.600 0.077 0.000 1.401 41 M HN 0.257 nan 8.290 nan 0.000 0.497 42 G N 0.152 108.920 108.800 -0.052 0.000 2.157 42 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.248 42 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.248 42 G C 0.239 175.106 174.900 -0.055 0.000 0.979 42 G CA -0.174 44.880 45.100 -0.077 0.000 0.650 42 G HN 0.605 nan 8.290 nan 0.000 0.529 43 G N -0.489 108.321 108.800 0.016 0.000 2.568 43 G HA2 0.645 4.599 3.960 -0.010 0.000 0.293 43 G HA3 0.645 4.599 3.960 -0.010 0.000 0.293 43 G C 1.299 176.235 174.900 0.060 0.000 1.347 43 G CA 0.839 45.988 45.100 0.081 0.000 1.039 43 G HN 1.161 nan 8.290 nan 0.000 0.523 44 S N -1.853 113.888 115.700 0.069 0.000 2.436 44 S HA 0.200 4.664 4.470 -0.010 0.000 0.228 44 S C 1.936 176.561 174.600 0.040 0.000 1.014 44 S CA 1.084 59.311 58.200 0.045 0.000 0.950 44 S CB -0.254 62.971 63.200 0.042 0.000 0.784 44 S HN 2.273 nan 8.310 nan 0.000 0.504 45 G N 1.755 110.585 108.800 0.051 0.000 2.283 45 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.280 45 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.280 45 G C 0.646 175.562 174.900 0.026 0.000 1.029 45 G CA 0.914 46.037 45.100 0.038 0.000 0.840 45 G HN 1.019 nan 8.290 nan 0.000 0.505 46 T N -4.091 110.478 114.554 0.025 0.000 3.081 46 T HA 0.680 5.024 4.350 -0.010 0.000 0.250 46 T C 1.024 175.731 174.700 0.012 0.000 1.100 46 T CA 1.356 63.466 62.100 0.017 0.000 1.038 46 T CB 0.588 69.467 68.868 0.018 0.000 0.962 46 T HN 1.762 nan 8.240 nan 0.000 0.516 47 A N 0.216 123.041 122.820 0.009 0.000 2.567 47 A HA 0.749 5.063 4.320 -0.010 0.000 0.289 47 A C -0.032 177.551 177.584 -0.002 0.000 1.177 47 A CA -0.587 51.451 52.037 0.001 0.000 0.694 47 A CB 0.870 19.866 19.000 -0.007 0.000 1.292 47 A HN 0.119 nan 8.150 nan 0.000 0.425 48 T N -0.515 114.036 114.554 -0.005 0.000 2.793 48 T HA 0.560 4.904 4.350 -0.010 0.000 0.299 48 T C -0.040 174.647 174.700 -0.022 0.000 1.038 48 T CA 0.455 62.553 62.100 -0.002 0.000 0.948 48 T CB 0.002 68.876 68.868 0.009 0.000 1.231 48 T HN 1.252 nan 8.240 nan 0.000 0.538 49 N N -1.107 117.585 118.700 -0.013 0.000 2.927 49 N HA 0.427 5.161 4.740 -0.010 0.000 0.248 49 N C -2.767 172.741 175.510 -0.003 0.000 1.443 49 N CA -1.264 51.763 53.050 -0.038 0.000 0.870 49 N CB 0.808 39.268 38.487 -0.045 0.000 1.444 49 N HN 0.102 nan 8.380 nan 0.000 0.519 50 P HA -0.025 nan 4.420 nan 0.000 0.220 50 P C 0.387 177.737 177.300 0.083 0.000 1.148 50 P CA 1.228 64.341 63.100 0.021 0.000 0.803 50 P CB 0.259 31.945 31.700 -0.024 0.000 0.782 51 E N -0.490 119.752 120.200 0.071 0.000 2.072 51 E HA -0.147 4.196 4.350 -0.010 0.000 0.190 51 E C 2.174 178.871 176.600 0.162 0.000 0.982 51 E CA 1.094 57.570 56.400 0.127 0.000 0.803 51 E CB -0.786 28.965 29.700 0.085 0.000 0.755 51 E HN 0.338 nan 8.360 nan 0.000 0.453 52 Q N -0.001 119.861 119.800 0.104 0.000 2.084 52 Q HA -0.122 4.212 4.340 -0.010 0.000 0.202 52 Q C 2.283 178.349 176.000 0.110 0.000 0.978 52 Q CA 1.030 56.887 55.803 0.090 0.000 0.844 52 Q CB -0.181 28.590 28.738 0.055 0.000 0.898 52 Q HN 0.298 nan 8.270 nan 0.000 0.426 53 L N -0.516 120.780 121.223 0.122 0.000 2.083 53 L HA -0.197 4.137 4.340 -0.010 0.000 0.209 53 L C 2.276 179.280 176.870 0.224 0.000 1.083 53 L CA 0.983 55.907 54.840 0.140 0.000 0.752 53 L CB -0.387 41.745 42.059 0.122 0.000 0.899 53 L HN 0.187 nan 8.230 nan 0.000 0.433 54 F N 0.530 120.554 119.950 0.123 0.000 2.146 54 F HA -0.149 4.374 4.527 -0.007 0.000 0.298 54 F C 2.412 178.349 175.800 0.229 0.000 1.096 54 F CA 0.959 59.082 58.000 0.205 0.000 1.275 54 F CB -0.339 38.760 39.000 0.165 0.000 1.008 54 F HN -0.006 nan 8.300 nan 0.000 0.480 55 A N -0.325 122.589 122.820 0.157 0.000 1.877 55 A HA -0.144 4.170 4.320 -0.010 0.000 0.216 55 A C 2.340 179.912 177.584 -0.020 0.000 1.186 55 A CA 2.077 54.136 52.037 0.037 0.000 0.620 55 A CB -1.359 17.680 19.000 0.065 0.000 0.822 55 A HN 0.231 nan 8.150 nan 0.000 0.443 56 V N -0.188 119.736 119.914 0.016 0.000 2.358 56 V HA -0.157 3.956 4.120 -0.010 0.000 0.246 56 V C 2.801 178.868 176.094 -0.044 0.000 1.047 56 V CA 1.971 64.269 62.300 -0.003 0.000 1.035 56 V CB -1.361 30.477 31.823 0.025 0.000 0.658 56 V HN 0.622 nan 8.190 nan 0.000 0.452 57 G N -2.069 106.711 108.800 -0.034 0.000 2.402 57 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.216 57 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.216 57 G C 1.635 176.202 174.900 -0.554 0.000 1.162 57 G CA 0.933 45.957 45.100 -0.126 0.000 0.777 57 G HN 0.549 nan 8.290 nan 0.000 0.539 58 Y N 1.281 121.151 120.300 -0.716 0.000 2.220 58 Y HA 0.040 4.585 4.550 -0.008 0.000 0.291 58 Y C 3.118 178.770 175.900 -0.413 0.000 1.129 58 Y CA 0.734 58.336 58.100 -0.831 0.000 1.161 58 Y CB 0.087 38.157 38.460 -0.651 0.000 0.997 58 Y HN 0.293 nan 8.280 nan 0.000 0.522 59 A N 0.558 123.314 122.820 -0.107 0.000 1.892 59 A HA -0.285 4.028 4.320 -0.010 0.000 0.218 59 A C 2.316 179.890 177.584 -0.017 0.000 1.188 59 A CA 2.034 54.033 52.037 -0.063 0.000 0.631 59 A CB -1.394 17.571 19.000 -0.058 0.000 0.822 59 A HN 0.577 nan 8.150 nan 0.000 0.447 60 A N -1.285 121.495 122.820 -0.067 0.000 1.877 60 A HA -0.217 4.096 4.320 -0.010 0.000 0.216 60 A C 2.441 179.988 177.584 -0.063 0.000 1.186 60 A CA 1.760 53.762 52.037 -0.058 0.000 0.620 60 A CB -1.458 17.502 19.000 -0.067 0.000 0.822 60 A HN 0.814 nan 8.150 nan 0.000 0.443 61 C N -1.874 117.334 119.300 -0.153 0.000 2.429 61 C HA -0.098 4.356 4.460 -0.010 0.000 0.277 61 C C 2.416 177.436 174.990 0.050 0.000 1.262 61 C CA 1.257 60.200 59.018 -0.126 0.000 1.733 61 C CB -1.512 25.974 27.740 -0.423 0.000 2.010 61 C HN 0.609 nan 8.230 nan 0.000 0.483 62 F N 0.919 120.851 119.950 -0.030 0.000 2.163 62 F HA 0.002 4.512 4.527 -0.029 0.000 0.297 62 F C 2.739 178.533 175.800 -0.010 0.000 1.094 62 F CA 1.883 59.897 58.000 0.022 0.000 1.290 62 F CB -0.720 38.273 39.000 -0.011 0.000 1.017 62 F HN 0.234 nan 8.300 nan 0.000 0.483 63 S N 0.295 116.034 115.700 0.064 0.000 2.359 63 S HA -0.237 4.227 4.470 -0.010 0.000 0.224 63 S C 2.055 176.623 174.600 -0.054 0.000 1.035 63 S CA 1.843 60.034 58.200 -0.015 0.000 1.018 63 S CB -0.512 62.695 63.200 0.012 0.000 0.876 63 S HN 0.448 nan 8.310 nan 0.000 0.448 64 N N 1.641 120.320 118.700 -0.036 0.000 2.104 64 N HA -0.034 4.700 4.740 -0.010 0.000 0.190 64 N C 1.875 177.366 175.510 -0.032 0.000 1.024 64 N CA 1.449 54.482 53.050 -0.030 0.000 0.853 64 N CB -0.896 37.573 38.487 -0.031 0.000 1.008 64 N HN 0.529 nan 8.380 nan 0.000 0.424 65 A N 0.915 123.687 122.820 -0.079 0.000 1.898 65 A HA -0.042 4.271 4.320 -0.010 0.000 0.216 65 A C 2.343 179.868 177.584 -0.099 0.000 1.181 65 A CA 0.847 52.832 52.037 -0.086 0.000 0.620 65 A CB -0.593 18.327 19.000 -0.134 0.000 0.819 65 A HN 0.232 nan 8.150 nan 0.000 0.442 66 I N -0.359 120.078 120.570 -0.222 0.000 2.226 66 I HA -0.253 3.911 4.170 -0.010 0.000 0.245 66 I C 2.298 178.366 176.117 -0.081 0.000 1.100 66 I CA 1.085 62.271 61.300 -0.190 0.000 1.374 66 I CB -0.317 37.546 38.000 -0.229 0.000 1.057 66 I HN 0.278 nan 8.210 nan 0.000 0.413 67 L N -0.228 120.965 121.223 -0.050 0.000 2.093 67 L HA -0.238 4.096 4.340 -0.010 0.000 0.208 67 L C 2.688 179.558 176.870 0.000 0.000 1.085 67 L CA 1.340 56.166 54.840 -0.022 0.000 0.755 67 L CB -0.855 41.196 42.059 -0.013 0.000 0.904 67 L HN 0.333 nan 8.230 nan 0.000 0.435 68 H N -0.117 118.916 119.070 -0.062 0.000 2.290 68 H HA -0.159 4.389 4.556 -0.015 0.000 0.298 68 H C 2.089 177.390 175.328 -0.045 0.000 1.087 68 H CA 2.140 58.159 56.048 -0.047 0.000 1.291 68 H CB -0.099 29.637 29.762 -0.044 0.000 1.369 68 H HN -0.005 nan 8.280 nan 0.000 0.492 69 V N 0.870 120.734 119.914 -0.084 0.000 2.407 69 V HA -0.232 3.881 4.120 -0.010 0.000 0.248 69 V C 2.767 178.781 176.094 -0.134 0.000 1.055 69 V CA 1.536 63.759 62.300 -0.129 0.000 1.049 69 V CB -1.286 30.516 31.823 -0.035 0.000 0.662 69 V HN 0.717 nan 8.190 nan 0.000 0.455 70 A N 0.188 122.950 122.820 -0.097 0.000 1.883 70 A HA -0.285 4.029 4.320 -0.010 0.000 0.217 70 A C 2.402 179.931 177.584 -0.092 0.000 1.186 70 A CA 2.207 54.197 52.037 -0.079 0.000 0.624 70 A CB -0.592 18.373 19.000 -0.057 0.000 0.822 70 A HN 0.495 nan 8.150 nan 0.000 0.444 71 R N -0.494 119.937 120.500 -0.115 0.000 2.083 71 R HA -0.162 4.172 4.340 -0.010 0.000 0.237 71 R C 1.850 178.069 176.300 -0.135 0.000 1.137 71 R CA 1.717 57.749 56.100 -0.113 0.000 0.951 71 R CB -0.194 30.038 30.300 -0.113 0.000 0.851 71 R HN 0.453 nan 8.270 nan 0.000 0.434 72 E N -0.063 120.012 120.200 -0.208 0.000 2.204 72 E HA -0.118 4.226 4.350 -0.010 0.000 0.194 72 E C 1.439 177.975 176.600 -0.106 0.000 0.989 72 E CA 1.185 57.477 56.400 -0.180 0.000 0.824 72 E CB -0.014 29.532 29.700 -0.256 0.000 0.756 72 E HN 0.467 nan 8.360 nan 0.000 0.477 73 A N 0.583 123.347 122.820 -0.093 0.000 2.275 73 A HA 0.032 4.345 4.320 -0.010 0.000 0.212 73 A C 0.531 178.086 177.584 -0.049 0.000 1.201 73 A CA 0.007 52.008 52.037 -0.060 0.000 0.843 73 A CB -0.221 18.748 19.000 -0.052 0.000 0.873 73 A HN 0.160 nan 8.150 nan 0.000 0.492 74 K N -0.970 119.397 120.400 -0.054 0.000 3.035 74 K HA -0.131 4.183 4.320 -0.010 0.000 0.262 74 K C -0.690 175.890 176.600 -0.035 0.000 1.024 74 K CA 0.655 56.917 56.287 -0.042 0.000 0.748 74 K CB -2.025 30.455 32.500 -0.033 0.000 1.247 74 K HN 0.254 nan 8.250 nan 0.000 0.482 75 V N 1.121 121.012 119.914 -0.039 0.000 2.350 75 V HA 0.399 4.512 4.120 -0.010 0.000 0.276 75 V C 0.625 176.701 176.094 -0.030 0.000 1.028 75 V CA -0.411 61.871 62.300 -0.031 0.000 0.860 75 V CB 1.402 33.205 31.823 -0.032 0.000 0.990 75 V HN 0.373 nan 8.190 nan 0.000 0.453 76 A N 6.229 129.035 122.820 -0.023 0.000 2.451 76 A HA 0.607 4.921 4.320 -0.010 0.000 0.266 76 A C -0.686 176.887 177.584 -0.019 0.000 1.119 76 A CA 0.052 52.077 52.037 -0.021 0.000 0.786 76 A CB -0.038 18.952 19.000 -0.016 0.000 1.061 76 A HN 0.785 nan 8.150 nan 0.000 0.503 77 L N 2.636 123.847 121.223 -0.020 0.000 2.482 77 L HA 0.405 4.739 4.340 -0.010 0.000 0.269 77 L C 0.743 177.605 176.870 -0.014 0.000 0.967 77 L CA -0.255 54.575 54.840 -0.017 0.000 0.851 77 L CB 1.453 43.499 42.059 -0.022 0.000 1.242 77 L HN 0.816 nan 8.230 nan 0.000 0.404 78 K N 2.744 123.139 120.400 -0.010 0.000 2.031 78 K HA 0.021 4.335 4.320 -0.010 0.000 0.205 78 K C -0.145 176.451 176.600 -0.007 0.000 1.049 78 K CA 1.477 57.760 56.287 -0.008 0.000 0.939 78 K CB 0.377 32.873 32.500 -0.006 0.000 0.717 78 K HN 0.825 nan 8.250 nan 0.000 0.438 79 E N -1.680 118.518 120.200 -0.004 0.000 2.393 79 E HA 0.541 4.885 4.350 -0.010 0.000 0.273 79 E C -1.650 174.952 176.600 0.002 0.000 0.918 79 E CA -1.167 55.233 56.400 -0.000 0.000 0.773 79 E CB 2.023 31.726 29.700 0.004 0.000 1.275 79 E HN 0.051 nan 8.360 nan 0.000 0.451 80 A N 2.197 125.019 122.820 0.004 0.000 3.216 80 A HA 0.424 4.738 4.320 -0.010 0.000 0.321 80 A C -2.642 174.960 177.584 0.030 0.000 1.042 80 A CA -1.404 50.637 52.037 0.007 0.000 0.838 80 A CB 0.239 19.225 19.000 -0.023 0.000 1.136 80 A HN 0.389 nan 8.150 nan 0.000 0.483 81 P HA 0.308 nan 4.420 nan 0.000 0.271 81 P C -0.422 176.948 177.300 0.118 0.000 1.226 81 P CA 0.242 63.390 63.100 0.080 0.000 0.765 81 P CB 1.290 33.042 31.700 0.088 0.000 0.835 82 V N 4.077 124.046 119.914 0.091 0.000 2.588 82 V HA 0.361 4.474 4.120 -0.010 0.000 0.304 82 V C 0.056 176.176 176.094 0.043 0.000 1.042 82 V CA -0.335 62.015 62.300 0.083 0.000 0.877 82 V CB 2.273 34.169 31.823 0.122 0.000 0.996 82 V HN 0.404 nan 8.190 nan 0.000 0.425 83 T N 4.357 118.930 114.554 0.030 0.000 2.758 83 T HA 0.672 5.016 4.350 -0.010 0.000 0.285 83 T C 0.041 174.692 174.700 -0.083 0.000 0.981 83 T CA -0.211 61.887 62.100 -0.002 0.000 0.965 83 T CB 1.352 70.246 68.868 0.043 0.000 0.927 83 T HN 0.903 nan 8.240 nan 0.000 0.448 84 A N 3.289 126.045 122.820 -0.106 0.000 2.276 84 A HA 0.688 5.002 4.320 -0.010 0.000 0.316 84 A C 0.242 177.774 177.584 -0.086 0.000 1.229 84 A CA -0.649 51.287 52.037 -0.169 0.000 0.851 84 A CB 0.536 19.412 19.000 -0.207 0.000 1.165 84 A HN 0.678 nan 8.150 nan 0.000 0.513 85 T N 2.305 116.810 114.554 -0.081 0.000 2.786 85 T HA 0.519 4.862 4.350 -0.010 0.000 0.283 85 T C -0.596 174.113 174.700 0.015 0.000 0.992 85 T CA -0.266 61.821 62.100 -0.021 0.000 0.954 85 T CB 1.030 69.885 68.868 -0.022 0.000 0.934 85 T HN 0.416 nan 8.240 nan 0.000 0.440 86 V N 2.852 122.805 119.914 0.065 0.000 2.487 86 V HA 0.826 4.939 4.120 -0.010 0.000 0.298 86 V C 0.557 176.712 176.094 0.100 0.000 1.028 86 V CA -0.645 61.732 62.300 0.129 0.000 0.860 86 V CB 1.858 33.821 31.823 0.234 0.000 0.991 86 V HN 1.008 nan 8.190 nan 0.000 0.427 87 G N 3.461 112.317 108.800 0.093 0.000 2.473 87 G HA2 0.814 4.768 3.960 -0.010 0.000 0.321 87 G HA3 0.814 4.768 3.960 -0.010 0.000 0.321 87 G C -1.441 173.508 174.900 0.080 0.000 1.200 87 G CA -0.627 44.518 45.100 0.076 0.000 0.963 87 G HN 0.701 nan 8.290 nan 0.000 0.483 88 I N 0.384 121.000 120.570 0.077 0.000 2.647 88 I HA 0.815 4.979 4.170 -0.010 0.000 0.295 88 I C 0.084 176.273 176.117 0.120 0.000 1.078 88 I CA -0.541 60.814 61.300 0.092 0.000 1.048 88 I CB 2.122 40.163 38.000 0.069 0.000 1.239 88 I HN 0.807 nan 8.210 nan 0.000 0.421 89 G N 5.905 114.806 108.800 0.167 0.000 2.645 89 G HA2 0.541 4.494 3.960 -0.010 0.000 0.292 89 G HA3 0.541 4.494 3.960 -0.010 0.000 0.292 89 G C -3.254 171.783 174.900 0.228 0.000 1.415 89 G CA -0.901 44.318 45.100 0.198 0.000 0.785 89 G HN 0.352 nan 8.290 nan 0.000 0.483 90 P HA 0.152 nan 4.420 nan 0.000 0.271 90 P C -0.112 177.091 177.300 -0.162 0.000 1.218 90 P CA -0.262 62.706 63.100 -0.220 0.000 0.780 90 P CB 1.192 32.774 31.700 -0.196 0.000 0.901 91 N N 1.336 119.893 118.700 -0.238 0.000 2.336 91 N HA 0.044 4.778 4.740 -0.010 0.000 0.189 91 N C 1.290 176.731 175.510 -0.116 0.000 1.113 91 N CA 0.564 53.535 53.050 -0.132 0.000 0.858 91 N CB -0.713 37.709 38.487 -0.109 0.000 0.970 91 N HN 0.681 nan 8.380 nan 0.000 0.471 92 G N -0.143 108.572 108.800 -0.142 0.000 2.179 92 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.260 92 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.260 92 G C 0.544 175.390 174.900 -0.090 0.000 0.977 92 G CA 0.587 45.628 45.100 -0.098 0.000 0.641 92 G HN 0.468 nan 8.290 nan 0.000 0.533 93 Q N -0.702 119.032 119.800 -0.111 0.000 2.189 93 Q HA 0.417 4.751 4.340 -0.010 0.000 0.223 93 Q C 1.650 177.585 176.000 -0.108 0.000 0.828 93 Q CA 0.866 56.615 55.803 -0.090 0.000 0.967 93 Q CB 0.968 29.664 28.738 -0.070 0.000 1.139 93 Q HN 1.619 nan 8.270 nan 0.000 0.497 94 G N 0.103 108.803 108.800 -0.165 0.000 2.179 94 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.220 94 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.220 94 G C 0.363 175.109 174.900 -0.257 0.000 0.990 94 G CA -0.170 44.824 45.100 -0.176 0.000 0.646 94 G HN 0.641 nan 8.290 nan 0.000 0.517 95 G N -1.031 107.571 108.800 -0.331 0.000 3.075 95 G HA2 0.806 4.760 3.960 -0.010 0.000 0.253 95 G HA3 0.806 4.760 3.960 -0.010 0.000 0.253 95 G C -0.967 173.493 174.900 -0.733 0.000 1.353 95 G CA -1.170 43.730 45.100 -0.333 0.000 1.051 95 G HN 0.393 nan 8.290 nan 0.000 0.553 96 F N -0.675 119.268 119.950 -0.012 0.000 2.588 96 F HA 0.750 5.270 4.527 -0.011 0.000 0.314 96 F C 0.413 176.200 175.800 -0.022 0.000 1.069 96 F CA -0.680 57.313 58.000 -0.012 0.000 0.931 96 F CB 2.676 41.672 39.000 -0.007 0.000 1.260 96 F HN 0.657 nan 8.300 nan 0.000 0.465 97 A N 2.438 125.346 122.820 0.147 0.000 2.435 97 A HA 0.889 5.203 4.320 -0.010 0.000 0.304 97 A C -1.617 176.007 177.584 0.067 0.000 1.064 97 A CA -0.710 51.367 52.037 0.066 0.000 0.727 97 A CB 1.387 20.405 19.000 0.029 0.000 1.284 97 A HN 0.742 nan 8.150 nan 0.000 0.415 98 L N 1.711 122.951 121.223 0.028 0.000 2.322 98 L HA 0.611 4.944 4.340 -0.010 0.000 0.279 98 L C 0.411 177.323 176.870 0.070 0.000 1.036 98 L CA -0.548 54.315 54.840 0.038 0.000 0.807 98 L CB 1.977 44.020 42.059 -0.028 0.000 1.226 98 L HN 0.827 nan 8.230 nan 0.000 0.433 99 S N 1.602 117.355 115.700 0.088 0.000 2.537 99 S HA 0.851 5.315 4.470 -0.010 0.000 0.301 99 S C -0.661 174.007 174.600 0.114 0.000 1.092 99 S CA -0.757 57.496 58.200 0.087 0.000 1.048 99 S CB 2.242 65.478 63.200 0.059 0.000 1.053 99 S HN 0.267 nan 8.310 nan 0.000 0.501 100 V N 0.960 120.933 119.914 0.098 0.000 2.733 100 V HA 0.841 4.955 4.120 -0.010 0.000 0.306 100 V C -0.237 175.827 176.094 -0.049 0.000 1.084 100 V CA -0.638 61.702 62.300 0.065 0.000 0.905 100 V CB 1.555 33.474 31.823 0.159 0.000 1.010 100 V HN 1.286 nan 8.190 nan 0.000 0.424 101 A N 5.166 127.920 122.820 -0.110 0.000 2.365 101 A HA 0.982 5.296 4.320 -0.010 0.000 0.318 101 A C -1.238 176.173 177.584 -0.289 0.000 1.091 101 A CA -0.591 51.341 52.037 -0.174 0.000 0.763 101 A CB 1.399 20.335 19.000 -0.106 0.000 1.248 101 A HN 0.790 nan 8.150 nan 0.000 0.442 102 L N 1.556 122.545 121.223 -0.390 0.000 2.381 102 L HA 0.702 5.035 4.340 -0.010 0.000 0.274 102 L C 0.073 176.750 176.870 -0.322 0.000 0.988 102 L CA -0.576 53.973 54.840 -0.486 0.000 0.824 102 L CB 2.096 43.591 42.059 -0.939 0.000 1.263 102 L HN 0.799 nan 8.230 nan 0.000 0.410 103 A N 2.930 125.621 122.820 -0.216 0.000 2.285 103 A HA 0.842 5.156 4.320 -0.010 0.000 0.310 103 A C -0.255 177.167 177.584 -0.269 0.000 1.266 103 A CA -0.399 51.511 52.037 -0.211 0.000 0.832 103 A CB 1.144 20.096 19.000 -0.080 0.000 1.163 103 A HN 0.719 nan 8.150 nan 0.000 0.499 104 A N 2.942 125.572 122.820 -0.316 0.000 2.312 104 A HA 0.733 5.047 4.320 -0.010 0.000 0.326 104 A C -0.487 176.786 177.584 -0.518 0.000 1.172 104 A CA -0.501 51.403 52.037 -0.222 0.000 0.821 104 A CB 0.500 19.504 19.000 0.007 0.000 1.166 104 A HN 0.847 nan 8.150 nan 0.000 0.493 105 H N 2.960 122.038 119.070 0.015 0.000 2.727 105 H HA 0.431 4.994 4.556 0.011 0.000 0.330 105 H C -1.150 174.178 175.328 0.000 0.000 0.986 105 H CA -0.437 55.613 56.048 0.004 0.000 1.251 105 H CB 1.196 30.957 29.762 -0.001 0.000 1.493 105 H HN 0.398 nan 8.280 nan 0.000 0.515 106 I N 1.551 122.160 120.570 0.066 0.000 2.582 106 I HA 0.215 4.379 4.170 -0.010 0.000 0.292 106 I C 0.658 176.791 176.117 0.026 0.000 1.066 106 I CA -0.897 60.421 61.300 0.030 0.000 1.053 106 I CB 1.702 39.701 38.000 -0.002 0.000 1.241 106 I HN 0.596 nan 8.210 nan 0.000 0.421 107 A N 7.076 129.906 122.820 0.018 0.000 3.063 107 A HA 0.595 4.909 4.320 -0.010 0.000 0.263 107 A C -0.408 177.179 177.584 0.004 0.000 1.736 107 A CA 0.120 52.165 52.037 0.012 0.000 1.408 107 A CB -0.737 18.268 19.000 0.008 0.000 1.108 107 A HN 0.502 nan 8.150 nan 0.000 0.621 108 L N -0.415 120.811 121.223 0.004 0.000 2.465 108 L HA 0.353 4.686 4.340 -0.010 0.000 0.257 108 L C 0.166 177.037 176.870 0.002 0.000 0.988 108 L CA -0.491 54.348 54.840 -0.000 0.000 0.827 108 L CB 1.564 43.620 42.059 -0.006 0.000 1.397 108 L HN 0.498 nan 8.230 nan 0.000 0.410 109 E N 1.121 121.321 120.200 0.000 0.000 2.534 109 E HA -0.110 4.233 4.350 -0.010 0.000 0.264 109 E C -0.199 176.401 176.600 0.001 0.000 0.981 109 E CA 0.230 56.631 56.400 0.001 0.000 0.948 109 E CB 0.870 30.570 29.700 0.000 0.000 0.934 109 E HN 0.539 nan 8.360 nan 0.000 0.459 110 D N 3.665 124.066 120.400 0.003 0.000 2.117 110 D HA -0.167 4.467 4.640 -0.010 0.000 0.197 110 D C 1.334 177.634 176.300 0.001 0.000 0.987 110 D CA 1.049 55.050 54.000 0.002 0.000 0.829 110 D CB 0.243 41.045 40.800 0.004 0.000 0.961 110 D HN 0.461 nan 8.370 nan 0.000 0.460 111 E N 0.672 120.873 120.200 0.002 0.000 2.106 111 E HA -0.124 4.220 4.350 -0.010 0.000 0.192 111 E C 2.161 178.761 176.600 0.001 0.000 0.984 111 E CA 0.595 56.996 56.400 0.003 0.000 0.806 111 E CB -0.232 29.470 29.700 0.003 0.000 0.750 111 E HN 0.489 nan 8.360 nan 0.000 0.458 112 Q N 0.299 120.098 119.800 -0.001 0.000 2.084 112 Q HA -0.078 4.255 4.340 -0.010 0.000 0.202 112 Q C 2.185 178.181 176.000 -0.007 0.000 0.978 112 Q CA 1.537 57.338 55.803 -0.004 0.000 0.844 112 Q CB -0.205 28.529 28.738 -0.006 0.000 0.898 112 Q HN 0.237 nan 8.270 nan 0.000 0.426 113 A N 1.473 124.289 122.820 -0.006 0.000 1.877 113 A HA -0.244 4.069 4.320 -0.010 0.000 0.216 113 A C 2.055 179.635 177.584 -0.008 0.000 1.186 113 A CA 1.656 53.687 52.037 -0.010 0.000 0.620 113 A CB -0.608 18.387 19.000 -0.008 0.000 0.822 113 A HN 0.289 nan 8.150 nan 0.000 0.443 114 R N -0.312 120.188 120.500 -0.001 0.000 2.083 114 R HA -0.243 4.091 4.340 -0.010 0.000 0.237 114 R C 2.414 178.722 176.300 0.014 0.000 1.137 114 R CA 2.023 58.128 56.100 0.008 0.000 0.951 114 R CB -0.426 29.880 30.300 0.010 0.000 0.851 114 R HN 0.726 nan 8.270 nan 0.000 0.434 115 Q N 0.513 120.318 119.800 0.009 0.000 2.061 115 Q HA -0.192 4.141 4.340 -0.010 0.000 0.204 115 Q C 2.244 178.247 176.000 0.006 0.000 0.984 115 Q CA 1.933 57.742 55.803 0.010 0.000 0.846 115 Q CB -0.138 28.602 28.738 0.004 0.000 0.902 115 Q HN 0.486 nan 8.270 nan 0.000 0.421 116 L N -0.113 121.104 121.223 -0.009 0.000 1.994 116 L HA -0.194 4.140 4.340 -0.010 0.000 0.208 116 L C 2.471 179.319 176.870 -0.036 0.000 1.071 116 L CA 1.157 55.981 54.840 -0.026 0.000 0.745 116 L CB -0.440 41.595 42.059 -0.040 0.000 0.892 116 L HN 0.203 nan 8.230 nan 0.000 0.431 117 V N -0.797 119.099 119.914 -0.031 0.000 2.515 117 V HA -0.233 3.880 4.120 -0.010 0.000 0.250 117 V C 2.511 178.639 176.094 0.056 0.000 1.058 117 V CA 2.053 64.330 62.300 -0.039 0.000 1.064 117 V CB -0.626 31.202 31.823 0.009 0.000 0.675 117 V HN 0.490 nan 8.190 nan 0.000 0.461 118 T N 0.204 114.804 114.554 0.078 0.000 2.708 118 T HA -0.160 4.184 4.350 -0.010 0.000 0.266 118 T C 1.983 176.759 174.700 0.127 0.000 1.037 118 T CA 1.687 63.865 62.100 0.130 0.000 1.146 118 T CB -0.232 68.690 68.868 0.091 0.000 0.865 118 T HN 0.302 nan 8.240 nan 0.000 0.435 119 V N 1.888 121.842 119.914 0.066 0.000 2.343 119 V HA -0.178 3.936 4.120 -0.010 0.000 0.247 119 V C 2.928 179.057 176.094 0.059 0.000 1.051 119 V CA 1.664 63.997 62.300 0.055 0.000 1.036 119 V CB -1.304 30.537 31.823 0.030 0.000 0.654 119 V HN 0.532 nan 8.190 nan 0.000 0.451 120 A N -0.458 122.367 122.820 0.008 0.000 1.940 120 A HA -0.320 3.994 4.320 -0.010 0.000 0.219 120 A C 2.139 179.764 177.584 0.068 0.000 1.176 120 A CA 2.347 54.344 52.037 -0.068 0.000 0.631 120 A CB -0.859 17.940 19.000 -0.335 0.000 0.814 120 A HN 0.706 nan 8.150 nan 0.000 0.446 121 H N -0.647 118.493 119.070 0.117 0.000 2.521 121 H HA 0.015 4.566 4.556 -0.008 0.000 0.286 121 H C 1.965 177.424 175.328 0.219 0.000 1.034 121 H CA 1.525 57.794 56.048 0.368 0.000 1.278 121 H CB 0.068 30.073 29.762 0.404 0.000 1.386 121 H HN 0.391 nan 8.280 nan 0.000 0.567 122 Q N -0.251 119.619 119.800 0.117 0.000 2.212 122 Q HA -0.014 4.320 4.340 -0.010 0.000 0.199 122 Q C 2.440 178.463 176.000 0.039 0.000 0.950 122 Q CA 1.338 57.157 55.803 0.027 0.000 0.863 122 Q CB -0.047 28.713 28.738 0.036 0.000 0.944 122 Q HN 0.577 nan 8.270 nan 0.000 0.465 123 V N -2.305 117.647 119.914 0.064 0.000 3.174 123 V HA 0.140 4.253 4.120 -0.010 0.000 0.254 123 V C 1.303 177.423 176.094 0.044 0.000 1.120 123 V CA -0.262 62.063 62.300 0.042 0.000 1.114 123 V CB -0.549 31.299 31.823 0.040 0.000 0.756 123 V HN 0.203 nan 8.190 nan 0.000 0.467 124 C N 4.650 124.012 119.300 0.103 0.000 2.590 124 C HA 0.277 4.730 4.460 -0.010 0.000 0.411 124 C C 0.190 175.265 174.990 0.141 0.000 1.420 124 C CA -0.341 58.770 59.018 0.155 0.000 1.643 124 C CB 0.596 28.555 27.740 0.364 0.000 2.528 124 C HN 0.528 nan 8.230 nan 0.000 0.606 125 P HA -0.107 nan 4.420 nan 0.000 0.221 125 P C 1.006 178.372 177.300 0.110 0.000 1.150 125 P CA 1.673 64.834 63.100 0.102 0.000 0.800 125 P CB -0.044 31.717 31.700 0.101 0.000 0.787 126 Y N 0.659 120.877 120.300 -0.136 0.000 2.242 126 Y HA -0.133 4.412 4.550 -0.008 0.000 0.291 126 Y C 2.823 178.550 175.900 -0.288 0.000 1.137 126 Y CA 0.975 58.859 58.100 -0.361 0.000 1.181 126 Y CB -0.521 37.363 38.460 -0.960 0.000 0.989 126 Y HN -0.033 nan 8.280 nan 0.000 0.527 127 S N 0.189 115.959 115.700 0.118 0.000 2.368 127 S HA -0.187 4.277 4.470 -0.010 0.000 0.225 127 S C 1.662 176.306 174.600 0.074 0.000 1.030 127 S CA 1.294 59.631 58.200 0.228 0.000 0.999 127 S CB -0.329 63.063 63.200 0.321 0.000 0.844 127 S HN 0.496 nan 8.310 nan 0.000 0.459 128 N N 1.833 120.560 118.700 0.044 0.000 2.244 128 N HA 0.017 4.750 4.740 -0.010 0.000 0.183 128 N C 1.770 177.282 175.510 0.004 0.000 1.016 128 N CA 1.140 54.197 53.050 0.011 0.000 0.866 128 N CB -0.497 37.996 38.487 0.011 0.000 0.980 128 N HN 0.429 nan 8.380 nan 0.000 0.430 129 A N 0.622 123.438 122.820 -0.008 0.000 1.930 129 A HA -0.071 4.242 4.320 -0.010 0.000 0.217 129 A C 2.188 179.769 177.584 -0.005 0.000 1.175 129 A CA 1.688 53.706 52.037 -0.032 0.000 0.627 129 A CB -0.374 18.568 19.000 -0.096 0.000 0.815 129 A HN 0.228 nan 8.150 nan 0.000 0.443 130 V N -3.052 116.886 119.914 0.040 0.000 3.660 130 V HA 0.306 4.420 4.120 -0.010 0.000 0.276 130 V C 0.808 176.948 176.094 0.077 0.000 1.317 130 V CA 0.190 62.537 62.300 0.078 0.000 1.097 130 V CB -0.949 30.981 31.823 0.178 0.000 0.863 130 V HN 0.371 nan 8.190 nan 0.000 0.438 131 R N 1.612 122.145 120.500 0.055 0.000 2.504 131 R HA 0.402 4.736 4.340 -0.010 0.000 0.291 131 R C 1.461 177.781 176.300 0.033 0.000 0.974 131 R CA 1.580 57.703 56.100 0.040 0.000 1.077 131 R CB -0.087 30.216 30.300 0.004 0.000 0.926 131 R HN 0.899 nan 8.270 nan 0.000 0.407 132 G N 2.908 111.732 108.800 0.040 0.000 2.253 132 G HA2 -0.392 3.562 3.960 -0.010 0.000 0.251 132 G HA3 -0.392 3.562 3.960 -0.010 0.000 0.251 132 G C 0.648 175.566 174.900 0.029 0.000 0.998 132 G CA 0.658 45.776 45.100 0.030 0.000 0.621 132 G HN 0.694 nan 8.290 nan 0.000 0.524 133 N N -0.302 118.419 118.700 0.035 0.000 2.428 133 N HA 0.350 5.084 4.740 -0.010 0.000 0.181 133 N C 0.665 176.203 175.510 0.046 0.000 1.028 133 N CA 0.622 53.690 53.050 0.030 0.000 0.877 133 N CB 0.432 38.930 38.487 0.019 0.000 1.064 133 N HN 0.437 nan 8.380 nan 0.000 0.434 134 I N 0.918 121.534 120.570 0.076 0.000 2.354 134 I HA 0.122 4.286 4.170 -0.010 0.000 0.292 134 I C -0.897 175.284 176.117 0.108 0.000 0.989 134 I CA -0.720 60.640 61.300 0.100 0.000 1.188 134 I CB 1.577 39.670 38.000 0.156 0.000 1.342 134 I HN 0.010 nan 8.210 nan 0.000 0.457 135 D N 6.958 127.409 120.400 0.084 0.000 2.453 135 D HA 0.158 4.792 4.640 -0.010 0.000 0.223 135 D C -0.398 175.950 176.300 0.080 0.000 1.183 135 D CA -0.190 53.859 54.000 0.082 0.000 0.933 135 D CB 0.698 41.530 40.800 0.054 0.000 1.038 135 D HN 0.078 nan 8.370 nan 0.000 0.513 136 V N 4.689 124.673 119.914 0.118 0.000 2.521 136 V HA 0.043 4.157 4.120 -0.010 0.000 0.286 136 V C 0.652 176.720 176.094 -0.043 0.000 1.034 136 V CA -0.262 62.069 62.300 0.051 0.000 1.045 136 V CB 1.071 32.957 31.823 0.105 0.000 0.974 136 V HN 0.412 nan 8.190 nan 0.000 0.480 137 Q N 4.272 124.015 119.800 -0.095 0.000 2.441 137 Q HA 0.334 4.667 4.340 -0.010 0.000 0.234 137 Q C -0.587 175.295 176.000 -0.197 0.000 1.078 137 Q CA -0.152 55.587 55.803 -0.107 0.000 0.907 137 Q CB 1.296 29.992 28.738 -0.071 0.000 1.269 137 Q HN 0.566 nan 8.270 nan 0.000 0.502 138 V N 2.326 122.106 119.914 -0.222 0.000 2.427 138 V HA 0.504 4.618 4.120 -0.010 0.000 0.286 138 V C 0.281 176.276 176.094 -0.164 0.000 1.034 138 V CA -0.491 61.632 62.300 -0.294 0.000 0.893 138 V CB 1.539 33.122 31.823 -0.400 0.000 0.982 138 V HN 0.772 nan 8.190 nan 0.000 0.452 139 S N 3.600 119.204 115.700 -0.160 0.000 2.599 139 S HA 0.878 5.341 4.470 -0.010 0.000 0.294 139 S C -1.044 173.477 174.600 -0.131 0.000 1.094 139 S CA -0.804 57.326 58.200 -0.117 0.000 0.931 139 S CB 2.151 65.287 63.200 -0.107 0.000 1.093 139 S HN 0.413 nan 8.310 nan 0.000 0.488 140 V N 2.520 122.373 119.914 -0.103 0.000 2.482 140 V HA 0.461 4.574 4.120 -0.010 0.000 0.295 140 V C -0.599 175.442 176.094 -0.089 0.000 1.026 140 V CA -0.902 61.336 62.300 -0.104 0.000 0.856 140 V CB 0.876 32.674 31.823 -0.042 0.000 1.001 140 V HN 1.021 nan 8.190 nan 0.000 0.424 141 N N 3.827 122.452 118.700 -0.124 0.000 2.721 141 N HA -0.218 4.516 4.740 -0.010 0.000 0.249 141 N C 1.189 176.715 175.510 0.026 0.000 1.072 141 N CA 1.852 54.904 53.050 0.002 0.000 0.710 141 N CB -1.130 37.371 38.487 0.023 0.000 0.993 141 N HN 1.609 nan 8.380 nan 0.000 0.547 142 G N -2.513 106.281 108.800 -0.009 0.000 2.176 142 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.253 142 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.253 142 G C -0.219 174.678 174.900 -0.004 0.000 0.979 142 G CA 0.367 45.480 45.100 0.021 0.000 0.641 142 G HN 0.445 nan 8.290 nan 0.000 0.530 143 L N 1.640 122.852 121.223 -0.018 0.000 2.307 143 L HA 0.860 5.194 4.340 -0.010 0.000 0.284 143 L C 0.857 177.711 176.870 -0.027 0.000 1.023 143 L CA -0.283 54.548 54.840 -0.016 0.000 0.810 143 L CB 1.196 43.250 42.059 -0.008 0.000 1.231 143 L HN 0.735 nan 8.230 nan 0.000 0.423 144 A N 4.154 126.961 122.820 -0.022 0.000 2.498 144 A HA 0.304 4.617 4.320 -0.010 0.000 0.239 144 A C 0.018 177.591 177.584 -0.018 0.000 1.068 144 A CA -0.119 51.902 52.037 -0.027 0.000 0.766 144 A CB -0.071 18.918 19.000 -0.018 0.000 1.003 144 A HN 0.698 nan 8.150 nan 0.000 0.497 145 L N 0.000 121.210 121.223 -0.022 0.000 2.949 145 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 145 L CA 0.000 54.840 54.840 0.001 0.000 0.813 145 L CB 0.000 42.061 42.059 0.003 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502