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 3g6e_1_J DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.620 177.584 0.059 0.000 1.274 4 A CA 0.000 52.055 52.037 0.030 0.000 0.836 4 A CB 0.000 19.024 19.000 0.040 0.000 0.831 5 E N -0.059 120.188 120.200 0.078 0.000 2.373 5 E HA 0.427 4.777 4.350 -0.000 0.000 0.267 5 E C -1.450 175.311 176.600 0.268 0.000 1.032 5 E CA 0.328 56.807 56.400 0.132 0.000 0.889 5 E CB 0.910 30.666 29.700 0.093 0.000 0.984 5 E HN 0.495 nan 8.360 nan 0.000 0.425 6 F N 2.626 122.652 119.950 0.126 0.000 2.745 6 F HA 0.148 4.675 4.527 -0.000 0.000 0.343 6 F C -1.003 174.902 175.800 0.176 0.000 1.196 6 F CA -1.069 57.028 58.000 0.161 0.000 1.021 6 F CB 1.224 40.375 39.000 0.252 0.000 1.297 6 F HN 0.278 nan 8.300 nan 0.000 0.486 7 D N 4.983 125.265 120.400 -0.197 0.000 2.416 7 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 7 D C -0.214 175.816 176.300 -0.449 0.000 1.250 7 D CA 0.244 54.104 54.000 -0.234 0.000 0.967 7 D CB 0.534 41.244 40.800 -0.151 0.000 1.059 7 D HN 0.616 nan 8.370 nan 0.000 0.512 8 A N 3.493 126.066 122.820 -0.411 0.000 2.331 8 A HA 0.227 4.547 4.320 -0.000 0.000 0.283 8 A C 0.868 178.293 177.584 -0.266 0.000 1.142 8 A CA -0.623 51.181 52.037 -0.388 0.000 0.812 8 A CB 0.759 19.604 19.000 -0.259 0.000 1.074 8 A HN 0.568 nan 8.150 nan 0.000 0.497 9 D N 0.757 121.036 120.400 -0.201 0.000 2.183 9 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 9 D C 0.263 176.492 176.300 -0.118 0.000 0.962 9 D CA 1.439 55.356 54.000 -0.139 0.000 0.849 9 D CB 0.121 40.860 40.800 -0.102 0.000 0.978 9 D HN 0.262 nan 8.370 nan 0.000 0.488 10 V N 1.452 121.305 119.914 -0.103 0.000 2.656 10 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 10 V C -0.179 175.867 176.094 -0.081 0.000 1.051 10 V CA -0.726 61.528 62.300 -0.077 0.000 0.893 10 V CB 2.660 34.462 31.823 -0.035 0.000 0.999 10 V HN -0.102 nan 8.190 nan 0.000 0.426 11 I N 4.416 124.930 120.570 -0.094 0.000 2.411 11 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 11 I C -0.616 175.481 176.117 -0.033 0.000 1.012 11 I CA -0.700 60.550 61.300 -0.083 0.000 1.119 11 I CB 1.931 39.821 38.000 -0.183 0.000 1.261 11 I HN 0.296 nan 8.210 nan 0.000 0.448 12 V N 4.473 124.383 119.914 -0.007 0.000 2.481 12 V HA 0.219 4.339 4.120 -0.000 0.000 0.286 12 V C -0.280 175.807 176.094 -0.011 0.000 1.042 12 V CA -0.482 61.812 62.300 -0.010 0.000 0.928 12 V CB 1.905 33.721 31.823 -0.013 0.000 0.986 12 V HN 0.644 nan 8.190 nan 0.000 0.462 13 D N 3.283 123.682 120.400 -0.001 0.000 2.359 13 D HA 0.524 5.164 4.640 -0.000 0.000 0.230 13 D C 0.722 177.029 176.300 0.012 0.000 1.118 13 D CA -0.017 53.986 54.000 0.005 0.000 0.844 13 D CB 1.707 42.514 40.800 0.011 0.000 1.059 13 D HN 0.604 nan 8.370 nan 0.000 0.493 14 A N 4.721 127.544 122.820 0.004 0.000 2.169 14 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 14 A C 1.441 179.070 177.584 0.074 0.000 1.153 14 A CA -0.023 52.050 52.037 0.060 0.000 0.756 14 A CB -0.238 18.789 19.000 0.046 0.000 0.813 14 A HN 0.576 nan 8.150 nan 0.000 0.471 15 R N 1.136 121.661 120.500 0.041 0.000 2.488 15 R HA -0.027 4.313 4.340 -0.000 0.000 0.317 15 R C -0.704 175.611 176.300 0.025 0.000 0.941 15 R CA 0.717 56.840 56.100 0.037 0.000 1.076 15 R CB -0.233 30.085 30.300 0.030 0.000 0.917 15 R HN 0.397 nan 8.270 nan 0.000 0.407 16 D N 1.567 121.979 120.400 0.019 0.000 3.012 16 D HA -0.182 4.458 4.640 -0.000 0.000 0.222 16 D C -0.773 175.496 176.300 -0.052 0.000 1.167 16 D CA 1.053 55.032 54.000 -0.035 0.000 0.854 16 D CB -1.502 39.268 40.800 -0.049 0.000 1.107 16 D HN 0.441 nan 8.370 nan 0.000 0.421 17 C N 0.541 119.843 119.300 0.003 0.000 2.376 17 C HA 0.558 5.018 4.460 -0.000 0.000 0.335 17 C C 1.262 176.265 174.990 0.022 0.000 1.229 17 C CA -0.965 58.062 59.018 0.015 0.000 1.867 17 C CB 0.819 28.595 27.740 0.060 0.000 2.319 17 C HN 0.183 nan 8.230 nan 0.000 0.515 18 I N 4.037 124.605 120.570 -0.004 0.000 2.576 18 I HA -0.065 4.104 4.170 -0.000 0.000 0.288 18 I C 1.729 177.841 176.117 -0.008 0.000 1.126 18 I CA 0.330 61.621 61.300 -0.014 0.000 1.362 18 I CB 0.220 38.207 38.000 -0.022 0.000 1.419 18 I HN 0.846 nan 8.210 nan 0.000 0.533 19 M N 5.204 124.764 119.600 -0.068 0.000 2.308 19 M HA -0.281 4.199 4.480 -0.000 0.000 0.257 19 M C 2.070 178.234 176.300 -0.227 0.000 1.070 19 M CA 2.801 57.941 55.300 -0.266 0.000 1.080 19 M CB -0.488 31.849 32.600 -0.438 0.000 1.274 19 M HN 0.768 nan 8.290 nan 0.000 0.434 20 G N -0.401 108.316 108.800 -0.138 0.000 2.450 20 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 20 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 20 G C 1.495 176.390 174.900 -0.010 0.000 1.130 20 G CA 0.942 45.999 45.100 -0.071 0.000 0.760 20 G HN 0.552 nan 8.290 nan 0.000 0.557 21 R N -0.391 120.113 120.500 0.006 0.000 2.090 21 R HA 0.046 4.386 4.340 -0.000 0.000 0.228 21 R C 2.625 178.965 176.300 0.066 0.000 1.110 21 R CA 0.914 57.032 56.100 0.031 0.000 0.973 21 R CB -0.299 30.014 30.300 0.021 0.000 0.869 21 R HN 0.324 nan 8.270 nan 0.000 0.440 22 V N 0.934 120.913 119.914 0.109 0.000 2.323 22 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 22 V C 2.459 178.681 176.094 0.214 0.000 1.041 22 V CA 1.871 64.282 62.300 0.184 0.000 1.025 22 V CB -0.716 31.313 31.823 0.344 0.000 0.656 22 V HN 0.351 nan 8.190 nan 0.000 0.451 23 A N -0.280 122.681 122.820 0.235 0.000 1.908 23 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 23 A C 2.573 180.239 177.584 0.137 0.000 1.181 23 A CA 2.417 54.591 52.037 0.228 0.000 0.627 23 A CB -0.851 18.213 19.000 0.107 0.000 0.818 23 A HN 0.494 nan 8.150 nan 0.000 0.445 24 S N -1.032 114.721 115.700 0.089 0.000 2.382 24 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 24 S C 2.135 176.776 174.600 0.069 0.000 1.027 24 S CA 1.682 59.922 58.200 0.066 0.000 0.991 24 S CB -0.334 62.892 63.200 0.044 0.000 0.823 24 S HN 0.688 nan 8.310 nan 0.000 0.469 25 Q N -0.140 119.705 119.800 0.075 0.000 2.137 25 Q HA 0.022 4.362 4.340 -0.000 0.000 0.198 25 Q C 2.237 178.281 176.000 0.072 0.000 0.960 25 Q CA 1.335 57.177 55.803 0.064 0.000 0.847 25 Q CB -0.095 28.678 28.738 0.058 0.000 0.915 25 Q HN 0.442 nan 8.270 nan 0.000 0.448 26 V N 0.793 120.765 119.914 0.097 0.000 2.515 26 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 26 V C 2.135 178.291 176.094 0.103 0.000 1.058 26 V CA 1.716 64.075 62.300 0.099 0.000 1.064 26 V CB -0.713 31.184 31.823 0.124 0.000 0.675 26 V HN 0.358 nan 8.190 nan 0.000 0.461 27 A N 0.190 123.076 122.820 0.109 0.000 1.872 27 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 27 A C 2.203 179.837 177.584 0.083 0.000 1.187 27 A CA 1.783 53.885 52.037 0.107 0.000 0.614 27 A CB -0.472 18.587 19.000 0.099 0.000 0.826 27 A HN 0.554 nan 8.150 nan 0.000 0.442 28 E N 0.126 120.366 120.200 0.067 0.000 2.085 28 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 28 E C 2.097 178.725 176.600 0.047 0.000 0.994 28 E CA 1.996 58.426 56.400 0.051 0.000 0.801 28 E CB -0.285 29.441 29.700 0.043 0.000 0.743 28 E HN 0.717 nan 8.360 nan 0.000 0.453 29 Q N -0.704 119.126 119.800 0.049 0.000 2.123 29 Q HA -0.013 4.327 4.340 -0.000 0.000 0.199 29 Q C 2.178 178.205 176.000 0.045 0.000 0.966 29 Q CA 1.101 56.928 55.803 0.040 0.000 0.845 29 Q CB -0.094 28.666 28.738 0.036 0.000 0.907 29 Q HN 0.417 nan 8.270 nan 0.000 0.439 30 A N 0.633 123.491 122.820 0.064 0.000 1.969 30 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 30 A C 1.923 179.549 177.584 0.069 0.000 1.169 30 A CA 0.909 52.991 52.037 0.075 0.000 0.635 30 A CB -0.398 18.666 19.000 0.107 0.000 0.810 30 A HN 0.280 nan 8.150 nan 0.000 0.445 31 L N -0.784 120.478 121.223 0.065 0.000 2.395 31 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 31 L C 1.026 177.920 176.870 0.040 0.000 1.130 31 L CA 0.588 55.461 54.840 0.055 0.000 0.826 31 L CB -0.147 41.944 42.059 0.053 0.000 0.941 31 L HN 0.211 nan 8.230 nan 0.000 0.451 32 D N -0.164 120.257 120.400 0.034 0.000 2.340 32 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 32 D C 1.564 177.875 176.300 0.018 0.000 1.039 32 D CA 0.932 54.946 54.000 0.023 0.000 0.866 32 D CB 0.758 41.569 40.800 0.019 0.000 0.913 32 D HN 0.324 nan 8.370 nan 0.000 0.523 33 G N 0.610 109.424 108.800 0.023 0.000 2.179 33 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 33 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 33 G C 0.145 175.048 174.900 0.005 0.000 0.990 33 G CA -0.409 44.700 45.100 0.016 0.000 0.646 33 G HN 0.191 nan 8.290 nan 0.000 0.517 34 E N 1.366 121.571 120.200 0.008 0.000 2.354 34 E HA 0.405 4.755 4.350 -0.000 0.000 0.269 34 E C 0.035 176.633 176.600 -0.004 0.000 1.036 34 E CA 0.283 56.679 56.400 -0.007 0.000 0.876 34 E CB 0.827 30.525 29.700 -0.002 0.000 1.009 34 E HN 0.255 nan 8.360 nan 0.000 0.416 35 T N 1.416 115.940 114.554 -0.050 0.000 2.811 35 T HA 0.340 4.690 4.350 -0.000 0.000 0.309 35 T C 0.305 174.978 174.700 -0.044 0.000 1.005 35 T CA -0.630 61.420 62.100 -0.083 0.000 0.955 35 T CB 0.212 68.918 68.868 -0.270 0.000 0.970 35 T HN 0.086 nan 8.240 nan 0.000 0.496 36 V N 1.898 121.863 119.914 0.085 0.000 2.617 36 V HA 0.839 4.959 4.120 -0.000 0.000 0.298 36 V C 0.248 176.501 176.094 0.264 0.000 1.048 36 V CA -1.095 61.272 62.300 0.112 0.000 0.964 36 V CB 1.439 33.309 31.823 0.080 0.000 1.004 36 V HN 0.990 nan 8.190 nan 0.000 0.466 37 A N 3.494 126.447 122.820 0.222 0.000 2.411 37 A HA 0.721 5.041 4.320 -0.000 0.000 0.285 37 A C -0.862 176.828 177.584 0.175 0.000 1.129 37 A CA -0.457 51.789 52.037 0.348 0.000 0.736 37 A CB 1.210 20.558 19.000 0.580 0.000 1.186 37 A HN 0.627 nan 8.150 nan 0.000 0.445 38 V N 2.987 122.922 119.914 0.035 0.000 2.461 38 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 38 V C 0.237 176.312 176.094 -0.032 0.000 1.047 38 V CA -0.234 61.978 62.300 -0.146 0.000 0.955 38 V CB 1.173 32.672 31.823 -0.539 0.000 0.988 38 V HN 0.639 nan 8.190 nan 0.000 0.471 39 V N 4.759 124.666 119.914 -0.012 0.000 2.815 39 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 39 V C 0.392 176.477 176.094 -0.015 0.000 1.064 39 V CA -0.755 61.578 62.300 0.054 0.000 0.952 39 V CB 1.963 33.853 31.823 0.111 0.000 1.020 39 V HN 1.039 nan 8.190 nan 0.000 0.439 40 N N 2.265 120.967 118.700 0.003 0.000 2.740 40 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 40 N C 1.020 176.507 175.510 -0.039 0.000 1.062 40 N CA 0.900 53.943 53.050 -0.011 0.000 0.704 40 N CB -0.782 37.712 38.487 0.011 0.000 0.968 40 N HN 0.902 nan 8.380 nan 0.000 0.547 41 A N 0.537 123.309 122.820 -0.080 0.000 2.067 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 41 A C 2.055 179.589 177.584 -0.082 0.000 1.158 41 A CA 1.567 53.574 52.037 -0.050 0.000 0.661 41 A CB -0.093 18.854 19.000 -0.088 0.000 0.801 41 A HN 0.595 nan 8.150 nan 0.000 0.452 42 E N 0.514 120.572 120.200 -0.236 0.000 2.204 42 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 42 E C 1.430 177.921 176.600 -0.182 0.000 0.989 42 E CA 1.044 57.184 56.400 -0.435 0.000 0.824 42 E CB -0.349 28.863 29.700 -0.814 0.000 0.756 42 E HN 0.635 nan 8.360 nan 0.000 0.477 43 R N 0.776 121.238 120.500 -0.063 0.000 2.388 43 R HA 0.320 4.660 4.340 -0.000 0.000 0.247 43 R C 0.457 176.789 176.300 0.055 0.000 0.931 43 R CA 0.208 56.319 56.100 0.020 0.000 1.082 43 R CB 0.575 30.897 30.300 0.037 0.000 1.135 43 R HN 0.116 nan 8.270 nan 0.000 0.525 44 A N 0.790 123.652 122.820 0.071 0.000 2.386 44 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 44 A C 0.016 177.649 177.584 0.082 0.000 1.082 44 A CA -0.170 51.946 52.037 0.132 0.000 0.789 44 A CB 0.780 19.962 19.000 0.302 0.000 1.025 44 A HN 0.033 nan 8.150 nan 0.000 0.490 45 V N 2.093 122.045 119.914 0.064 0.000 2.715 45 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 45 V C -0.306 175.806 176.094 0.030 0.000 1.054 45 V CA -0.462 61.879 62.300 0.069 0.000 0.928 45 V CB 1.757 33.587 31.823 0.011 0.000 1.007 45 V HN 0.809 nan 8.190 nan 0.000 0.437 46 I N 3.005 123.621 120.570 0.077 0.000 2.534 46 I HA 0.480 4.650 4.170 -0.000 0.000 0.286 46 I C 0.172 176.360 176.117 0.118 0.000 1.094 46 I CA -0.108 61.223 61.300 0.051 0.000 1.055 46 I CB 1.998 40.001 38.000 0.004 0.000 1.225 46 I HN 0.739 nan 8.210 nan 0.000 0.435 47 T N 4.127 118.740 114.554 0.098 0.000 2.856 47 T HA 0.695 5.045 4.350 -0.000 0.000 0.306 47 T C 0.506 175.266 174.700 0.100 0.000 1.062 47 T CA 0.363 62.538 62.100 0.125 0.000 1.083 47 T CB 1.171 70.083 68.868 0.074 0.000 0.984 47 T HN 1.320 nan 8.240 nan 0.000 0.542 48 G N 0.480 109.342 108.800 0.103 0.000 2.422 48 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.607 48 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.607 48 G C -0.766 174.165 174.900 0.051 0.000 1.270 48 G CA -0.897 44.243 45.100 0.067 0.000 0.992 48 G HN 0.853 nan 8.290 nan 0.000 0.499 49 R N 0.645 121.164 120.500 0.032 0.000 2.296 49 R HA 0.311 4.651 4.340 -0.000 0.000 0.323 49 R C 1.556 177.863 176.300 0.011 0.000 1.067 49 R CA 0.585 56.693 56.100 0.014 0.000 0.946 49 R CB 0.393 30.700 30.300 0.011 0.000 0.991 49 R HN 0.765 nan 8.270 nan 0.000 0.448 50 E N 3.023 123.218 120.200 -0.009 0.000 2.114 50 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 50 E C 0.604 177.206 176.600 0.002 0.000 1.008 50 E CA 1.987 58.379 56.400 -0.014 0.000 0.810 50 E CB 0.281 29.955 29.700 -0.043 0.000 0.739 50 E HN 0.677 nan 8.360 nan 0.000 0.456 51 E N 0.091 120.292 120.200 0.000 0.000 2.118 51 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 51 E C 1.993 178.602 176.600 0.015 0.000 0.992 51 E CA 1.828 58.231 56.400 0.005 0.000 0.804 51 E CB -0.157 29.542 29.700 -0.000 0.000 0.741 51 E HN 0.463 nan 8.360 nan 0.000 0.458 52 Q N 0.149 119.959 119.800 0.017 0.000 2.212 52 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 52 Q C 1.893 177.919 176.000 0.044 0.000 0.950 52 Q CA 1.121 56.936 55.803 0.020 0.000 0.863 52 Q CB -0.383 28.362 28.738 0.012 0.000 0.944 52 Q HN 0.300 nan 8.270 nan 0.000 0.465 53 I N 0.321 120.932 120.570 0.068 0.000 2.179 53 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 53 I C 2.029 178.274 176.117 0.213 0.000 1.088 53 I CA 0.969 62.354 61.300 0.142 0.000 1.357 53 I CB -0.253 37.811 38.000 0.106 0.000 1.051 53 I HN 0.109 nan 8.210 nan 0.000 0.409 54 V N 0.509 120.491 119.914 0.113 0.000 2.490 54 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 54 V C 2.395 178.549 176.094 0.101 0.000 1.061 54 V CA 1.797 64.160 62.300 0.105 0.000 1.064 54 V CB -0.618 31.232 31.823 0.044 0.000 0.670 54 V HN 0.429 nan 8.190 nan 0.000 0.461 55 E N -0.056 120.179 120.200 0.058 0.000 2.077 55 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 55 E C 2.342 178.934 176.600 -0.012 0.000 0.989 55 E CA 1.370 57.780 56.400 0.017 0.000 0.800 55 E CB -0.056 29.645 29.700 0.001 0.000 0.746 55 E HN 0.529 nan 8.360 nan 0.000 0.452 56 K N -0.414 119.977 120.400 -0.015 0.000 2.025 56 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 56 K C 1.791 178.249 176.600 -0.236 0.000 1.049 56 K CA 1.257 57.462 56.287 -0.135 0.000 0.933 56 K CB -0.091 32.309 32.500 -0.167 0.000 0.714 56 K HN 0.156 nan 8.250 nan 0.000 0.438 57 Y N 1.100 121.327 120.300 -0.121 0.000 2.373 57 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 57 Y C 2.009 177.837 175.900 -0.120 0.000 1.129 57 Y CA 1.094 59.106 58.100 -0.148 0.000 1.226 57 Y CB 0.181 38.623 38.460 -0.031 0.000 1.000 57 Y HN 0.210 nan 8.280 nan 0.000 0.549 58 E N -0.300 119.933 120.200 0.055 0.000 2.158 58 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 58 E C 1.933 178.509 176.600 -0.040 0.000 0.982 58 E CA 0.631 57.046 56.400 0.026 0.000 0.823 58 E CB 0.076 29.794 29.700 0.030 0.000 0.766 58 E HN 0.105 nan 8.360 nan 0.000 0.468 59 K N 1.363 121.705 120.400 -0.097 0.000 2.097 59 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 59 K C 1.813 178.286 176.600 -0.210 0.000 1.050 59 K CA 1.151 57.354 56.287 -0.139 0.000 0.938 59 K CB 0.036 32.444 32.500 -0.153 0.000 0.718 59 K HN -0.077 nan 8.250 nan 0.000 0.442 60 R N -0.478 119.837 120.500 -0.308 0.000 2.189 60 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 60 R C 1.992 178.182 176.300 -0.184 0.000 1.092 60 R CA 1.020 56.860 56.100 -0.433 0.000 0.989 60 R CB -0.099 29.663 30.300 -0.896 0.000 0.876 60 R HN 0.017 nan 8.270 nan 0.000 0.457 61 V N 0.883 120.761 119.914 -0.060 0.000 2.446 61 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 61 V C 1.256 177.378 176.094 0.047 0.000 1.039 61 V CA 1.603 63.956 62.300 0.088 0.000 1.045 61 V CB -0.163 31.732 31.823 0.120 0.000 0.681 61 V HN 0.211 nan 8.190 nan 0.000 0.459 62 D N -0.121 120.271 120.400 -0.014 0.000 2.317 62 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 62 D C 0.807 177.079 176.300 -0.047 0.000 0.966 62 D CA 0.506 54.495 54.000 -0.019 0.000 0.876 62 D CB 0.099 40.881 40.800 -0.029 0.000 0.927 62 D HN 0.334 nan 8.370 nan 0.000 0.519 63 I N 0.505 121.006 120.570 -0.114 0.000 2.529 63 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 63 I C 1.035 177.102 176.117 -0.082 0.000 1.082 63 I CA 0.347 61.535 61.300 -0.187 0.000 1.406 63 I CB 1.089 38.830 38.000 -0.431 0.000 1.405 63 I HN -0.011 nan 8.210 nan 0.000 0.548 64 G N 4.404 113.186 108.800 -0.031 0.000 2.336 64 G HA2 0.285 4.245 3.960 -0.000 0.000 0.300 64 G HA3 0.285 4.245 3.960 -0.000 0.000 0.300 64 G C -1.798 173.137 174.900 0.059 0.000 1.375 64 G CA -0.642 44.507 45.100 0.081 0.000 0.885 64 G HN 0.741 nan 8.290 nan 0.000 0.599 65 N N -1.797 116.953 118.700 0.084 0.000 3.622 65 N HA 0.364 5.104 4.740 -0.000 0.000 0.352 65 N C 0.069 175.619 175.510 0.066 0.000 1.559 65 N CA -0.115 52.971 53.050 0.060 0.000 0.801 65 N CB 0.099 38.616 38.487 0.050 0.000 2.399 65 N HN 0.268 nan 8.380 nan 0.000 0.545 66 D N -0.666 119.765 120.400 0.052 0.000 2.183 66 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 66 D C 0.946 177.277 176.300 0.052 0.000 0.969 66 D CA 0.769 54.797 54.000 0.046 0.000 0.842 66 D CB -0.179 40.641 40.800 0.034 0.000 0.957 66 D HN 0.534 nan 8.370 nan 0.000 0.484 67 N N 0.596 119.331 118.700 0.058 0.000 2.188 67 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 67 N C 0.759 176.317 175.510 0.080 0.000 1.018 67 N CA 1.358 54.444 53.050 0.061 0.000 0.858 67 N CB 0.637 39.162 38.487 0.063 0.000 0.989 67 N HN 0.163 nan 8.380 nan 0.000 0.426 68 G N -0.114 108.752 108.800 0.110 0.000 2.692 68 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 68 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 68 G C -1.486 173.543 174.900 0.215 0.000 1.243 68 G CA -0.229 44.962 45.100 0.151 0.000 0.782 68 G HN 0.410 nan 8.290 nan 0.000 0.625 69 Y N 1.397 121.769 120.300 0.119 0.000 2.475 69 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 69 Y C -0.037 175.972 175.900 0.182 0.000 1.068 69 Y CA -1.262 56.914 58.100 0.126 0.000 1.307 69 Y CB 0.714 39.221 38.460 0.078 0.000 1.097 69 Y HN 1.002 nan 8.280 nan 0.000 0.530 70 F N 7.183 127.133 119.950 0.001 0.000 2.468 70 F HA 0.303 4.830 4.527 -0.000 0.000 0.356 70 F C -1.634 174.189 175.800 0.038 0.000 1.167 70 F CA -0.448 57.572 58.000 0.033 0.000 1.135 70 F CB -0.167 38.819 39.000 -0.023 0.000 1.197 70 F HN 0.436 nan 8.300 nan 0.000 0.569 71 Y N 8.825 128.942 120.300 -0.305 0.000 2.331 71 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 71 Y C -2.165 173.475 175.900 -0.432 0.000 0.976 71 Y CA -2.966 54.922 58.100 -0.352 0.000 1.137 71 Y CB 0.856 39.330 38.460 0.024 0.000 1.172 71 Y HN 0.502 nan 8.280 nan 0.000 0.478 72 P HA 0.131 nan 4.420 nan 0.000 0.271 72 P C -0.728 176.414 177.300 -0.262 0.000 1.216 72 P CA -0.063 62.655 63.100 -0.636 0.000 0.771 72 P CB 1.677 33.006 31.700 -0.618 0.000 0.864 73 K N 1.581 121.955 120.400 -0.043 0.000 2.276 73 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 73 K C 1.041 177.679 176.600 0.064 0.000 1.052 73 K CA 0.151 56.483 56.287 0.075 0.000 0.984 73 K CB 0.222 32.790 32.500 0.113 0.000 0.836 73 K HN 0.402 nan 8.250 nan 0.000 0.490 74 R N 1.971 122.497 120.500 0.043 0.000 2.582 74 R HA 0.053 4.393 4.340 -0.000 0.000 0.271 74 R C -1.851 174.402 176.300 -0.079 0.000 1.078 74 R CA -1.290 54.830 56.100 0.033 0.000 1.127 74 R CB 0.102 30.445 30.300 0.073 0.000 1.038 74 R HN -0.023 nan 8.270 nan 0.000 0.500 75 P HA -0.122 nan 4.420 nan 0.000 0.233 75 P C 0.358 177.596 177.300 -0.102 0.000 1.167 75 P CA 0.954 63.937 63.100 -0.196 0.000 0.770 75 P CB 0.297 31.770 31.700 -0.380 0.000 0.837 76 D N 0.926 121.252 120.400 -0.123 0.000 2.077 76 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 76 D C 2.336 178.602 176.300 -0.057 0.000 0.989 76 D CA 1.970 55.913 54.000 -0.094 0.000 0.831 76 D CB -0.972 39.783 40.800 -0.076 0.000 0.979 76 D HN 0.095 nan 8.370 nan 0.000 0.449 77 G N -0.017 108.749 108.800 -0.057 0.000 2.464 77 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 77 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 77 G C 1.916 176.754 174.900 -0.103 0.000 1.138 77 G CA 0.240 45.298 45.100 -0.070 0.000 0.793 77 G HN 0.322 nan 8.290 nan 0.000 0.539 78 I N -0.483 120.031 120.570 -0.093 0.000 2.226 78 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 78 I C 2.368 178.511 176.117 0.043 0.000 1.100 78 I CA 0.983 62.250 61.300 -0.055 0.000 1.374 78 I CB -0.211 37.789 38.000 0.002 0.000 1.057 78 I HN 0.177 nan 8.210 nan 0.000 0.413 79 F N 1.391 121.312 119.950 -0.049 0.000 2.206 79 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 79 F C 2.521 178.322 175.800 0.001 0.000 1.090 79 F CA 1.218 59.206 58.000 -0.019 0.000 1.323 79 F CB 0.112 39.084 39.000 -0.045 0.000 1.028 79 F HN -0.144 nan 8.300 nan 0.000 0.492 80 K N 0.575 121.116 120.400 0.236 0.000 2.097 80 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 80 K C 2.051 178.789 176.600 0.231 0.000 1.050 80 K CA 1.115 57.524 56.287 0.204 0.000 0.938 80 K CB -0.183 32.367 32.500 0.084 0.000 0.718 80 K HN -0.021 nan 8.250 nan 0.000 0.442 81 R N -0.243 120.300 120.500 0.072 0.000 2.090 81 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 81 R C 1.681 177.974 176.300 -0.011 0.000 1.110 81 R CA 2.058 58.135 56.100 -0.038 0.000 0.973 81 R CB -0.859 29.340 30.300 -0.169 0.000 0.869 81 R HN 0.208 nan 8.270 nan 0.000 0.440 82 T N 0.718 115.296 114.554 0.040 0.000 2.788 82 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 82 T C 1.767 176.493 174.700 0.043 0.000 1.044 82 T CA 1.601 63.711 62.100 0.017 0.000 1.139 82 T CB -0.155 68.666 68.868 -0.078 0.000 0.867 82 T HN 0.166 nan 8.240 nan 0.000 0.454 83 I N 0.402 121.052 120.570 0.134 0.000 2.286 83 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 83 I C 2.821 178.987 176.117 0.082 0.000 1.104 83 I CA 0.992 62.399 61.300 0.178 0.000 1.397 83 I CB -0.297 37.886 38.000 0.304 0.000 1.072 83 I HN 0.074 nan 8.210 nan 0.000 0.417 84 R N 0.983 121.447 120.500 -0.060 0.000 2.120 84 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 84 R C 2.156 178.274 176.300 -0.304 0.000 1.123 84 R CA 1.401 57.213 56.100 -0.479 0.000 0.975 84 R CB -0.353 29.410 30.300 -0.895 0.000 0.866 84 R HN 0.429 nan 8.270 nan 0.000 0.446 85 G N -0.501 108.208 108.800 -0.151 0.000 2.650 85 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 85 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 85 G C 1.084 175.979 174.900 -0.009 0.000 1.136 85 G CA 0.059 45.120 45.100 -0.065 0.000 0.789 85 G HN 0.250 nan 8.290 nan 0.000 0.536 86 M N -0.072 119.530 119.600 0.003 0.000 2.356 86 M HA 0.426 4.906 4.480 -0.000 0.000 0.262 86 M C -0.379 175.950 176.300 0.047 0.000 1.097 86 M CA 0.241 55.560 55.300 0.032 0.000 0.991 86 M CB 0.775 33.402 32.600 0.045 0.000 1.450 86 M HN -0.072 nan 8.290 nan 0.000 0.495 87 L N 1.354 122.603 121.223 0.044 0.000 2.381 87 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 87 L C -2.079 174.851 176.870 0.101 0.000 0.997 87 L CA -1.770 53.112 54.840 0.070 0.000 0.818 87 L CB 2.265 44.376 42.059 0.086 0.000 1.310 87 L HN -0.168 nan 8.230 nan 0.000 0.416 88 P HA 0.037 nan 4.420 nan 0.000 0.220 88 P C 0.539 177.825 177.300 -0.024 0.000 1.806 88 P CA -0.169 62.940 63.100 0.014 0.000 0.976 88 P CB -0.376 31.323 31.700 -0.001 0.000 1.952 89 H N 0.625 119.645 119.070 -0.083 0.000 2.539 89 H HA -0.105 4.451 4.556 -0.000 0.000 0.292 89 H C 0.768 176.069 175.328 -0.046 0.000 1.069 89 H CA 1.109 57.098 56.048 -0.098 0.000 1.244 89 H CB -0.301 29.281 29.762 -0.299 0.000 1.365 89 H HN 0.132 nan 8.280 nan 0.000 0.575 90 K N 0.706 120.841 120.400 -0.442 0.000 2.243 90 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 90 K C 0.734 177.265 176.600 -0.115 0.000 1.051 90 K CA 0.233 56.352 56.287 -0.281 0.000 0.970 90 K CB 0.438 32.744 32.500 -0.323 0.000 0.755 90 K HN 0.204 nan 8.250 nan 0.000 0.465 91 K N 0.520 120.867 120.400 -0.087 0.000 2.126 91 K HA 0.034 4.354 4.320 -0.000 0.000 0.257 91 K C 0.829 177.431 176.600 0.002 0.000 1.007 91 K CA -0.147 56.120 56.287 -0.034 0.000 0.928 91 K CB 0.988 33.473 32.500 -0.025 0.000 1.013 91 K HN 0.032 nan 8.250 nan 0.000 0.473 92 Q N 2.170 121.976 119.800 0.011 0.000 2.045 92 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 92 Q C 2.056 178.081 176.000 0.041 0.000 0.991 92 Q CA 1.780 57.599 55.803 0.027 0.000 0.851 92 Q CB 0.076 28.826 28.738 0.020 0.000 0.911 92 Q HN 0.473 nan 8.270 nan 0.000 0.418 93 R N -0.797 119.724 120.500 0.036 0.000 2.096 93 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 93 R C 2.169 178.508 176.300 0.065 0.000 1.127 93 R CA 1.396 57.523 56.100 0.045 0.000 0.968 93 R CB -0.443 29.877 30.300 0.033 0.000 0.861 93 R HN 0.405 nan 8.270 nan 0.000 0.440 94 G N 0.246 109.084 108.800 0.064 0.000 2.403 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 94 G C 1.507 176.498 174.900 0.152 0.000 1.154 94 G CA 0.312 45.467 45.100 0.092 0.000 0.784 94 G HN 0.277 nan 8.290 nan 0.000 0.538 95 R N 0.439 121.022 120.500 0.139 0.000 2.090 95 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 95 R C 2.374 178.793 176.300 0.198 0.000 1.110 95 R CA 1.359 57.579 56.100 0.200 0.000 0.973 95 R CB -0.193 30.191 30.300 0.140 0.000 0.869 95 R HN 0.424 nan 8.270 nan 0.000 0.440 96 E N -0.145 120.134 120.200 0.132 0.000 2.106 96 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 96 E C 1.878 178.549 176.600 0.118 0.000 0.984 96 E CA 1.144 57.608 56.400 0.106 0.000 0.806 96 E CB -0.039 29.705 29.700 0.074 0.000 0.750 96 E HN 0.430 nan 8.360 nan 0.000 0.458 97 A N 0.824 123.727 122.820 0.138 0.000 1.898 97 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 97 A C 1.948 179.648 177.584 0.193 0.000 1.181 97 A CA 0.949 53.073 52.037 0.144 0.000 0.620 97 A CB -0.601 18.482 19.000 0.138 0.000 0.819 97 A HN 0.323 nan 8.150 nan 0.000 0.442 98 F N 1.048 121.040 119.950 0.069 0.000 2.146 98 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 98 F C 2.010 177.841 175.800 0.052 0.000 1.096 98 F CA 1.887 59.922 58.000 0.059 0.000 1.275 98 F CB -0.293 38.745 39.000 0.062 0.000 1.008 98 F HN 0.347 nan 8.300 nan 0.000 0.480 99 E N -0.624 119.561 120.200 -0.025 0.000 2.418 99 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 99 E C 1.630 178.220 176.600 -0.016 0.000 1.026 99 E CA 0.880 57.209 56.400 -0.119 0.000 0.862 99 E CB -0.193 29.511 29.700 0.006 0.000 0.799 99 E HN 0.415 nan 8.360 nan 0.000 0.518 100 S N -0.395 115.348 115.700 0.071 0.000 2.572 100 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 100 S C 0.271 175.056 174.600 0.308 0.000 0.963 100 S CA -0.540 57.790 58.200 0.216 0.000 0.939 100 S CB 0.463 63.739 63.200 0.126 0.000 0.804 100 S HN -0.126 nan 8.310 nan 0.000 0.480 101 V N 1.772 121.742 119.914 0.093 0.000 2.540 101 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 101 V C -0.301 175.647 176.094 -0.242 0.000 1.035 101 V CA -0.727 61.595 62.300 0.037 0.000 0.873 101 V CB 1.807 33.629 31.823 -0.001 0.000 0.992 101 V HN 0.351 nan 8.190 nan 0.000 0.428 102 R N 2.662 122.994 120.500 -0.280 0.000 2.621 102 R HA 0.754 5.094 4.340 -0.000 0.000 0.284 102 R C -1.681 174.293 176.300 -0.544 0.000 0.998 102 R CA -0.694 55.034 56.100 -0.619 0.000 0.895 102 R CB 2.692 32.321 30.300 -1.119 0.000 1.195 102 R HN 0.499 nan 8.270 nan 0.000 0.450 103 V N 3.348 122.893 119.914 -0.615 0.000 2.483 103 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 103 V C -0.963 174.755 176.094 -0.626 0.000 1.035 103 V CA -0.644 61.367 62.300 -0.481 0.000 0.896 103 V CB 1.299 32.932 31.823 -0.316 0.000 0.986 103 V HN 0.597 nan 8.190 nan 0.000 0.447 104 Y N 3.098 123.307 120.300 -0.152 0.000 2.536 104 Y HA 0.605 5.155 4.550 -0.000 0.000 0.347 104 Y C -0.090 175.743 175.900 -0.112 0.000 1.000 104 Y CA -0.912 57.117 58.100 -0.118 0.000 1.051 104 Y CB 1.868 40.270 38.460 -0.097 0.000 1.259 104 Y HN 0.392 nan 8.280 nan 0.000 0.468 105 L N 3.048 124.327 121.223 0.094 0.000 2.260 105 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 105 L C 0.756 177.665 176.870 0.065 0.000 1.057 105 L CA 0.248 55.105 54.840 0.028 0.000 0.811 105 L CB 0.198 42.295 42.059 0.063 0.000 1.184 105 L HN 1.019 nan 8.230 nan 0.000 0.429 106 G N 3.971 112.794 108.800 0.039 0.000 2.512 106 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.240 106 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.240 106 G C -0.444 174.472 174.900 0.026 0.000 1.246 106 G CA -0.129 44.996 45.100 0.042 0.000 0.919 106 G HN 0.723 nan 8.290 nan 0.000 0.577 107 N N 1.161 119.859 118.700 -0.002 0.000 2.577 107 N HA 0.559 5.299 4.740 -0.000 0.000 0.275 107 N C -1.219 174.221 175.510 -0.118 0.000 1.091 107 N CA -1.100 51.934 53.050 -0.027 0.000 0.843 107 N CB 1.801 40.303 38.487 0.027 0.000 1.295 107 N HN 0.416 nan 8.380 nan 0.000 0.530 108 P HA -0.003 nan 4.420 nan 0.000 0.241 108 P C -0.556 176.475 177.300 -0.450 0.000 1.191 108 P CA 0.514 63.348 63.100 -0.444 0.000 0.771 108 P CB 0.235 31.501 31.700 -0.722 0.000 0.929 109 Y N 0.209 120.416 120.300 -0.156 0.000 2.458 109 Y HA 0.163 4.713 4.550 -0.000 0.000 0.322 109 Y C 1.813 177.672 175.900 -0.067 0.000 1.259 109 Y CA -0.768 57.267 58.100 -0.108 0.000 1.302 109 Y CB 0.641 39.038 38.460 -0.104 0.000 1.314 109 Y HN -0.285 nan 8.280 nan 0.000 0.509 110 D N -0.317 120.169 120.400 0.144 0.000 2.183 110 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 110 D C -0.054 176.277 176.300 0.051 0.000 0.962 110 D CA 0.810 54.849 54.000 0.064 0.000 0.849 110 D CB 0.064 40.890 40.800 0.043 0.000 0.978 110 D HN 0.589 nan 8.370 nan 0.000 0.488 111 E N 1.158 121.388 120.200 0.050 0.000 2.383 111 E HA 0.099 4.449 4.350 -0.000 0.000 0.264 111 E C -0.690 175.920 176.600 0.017 0.000 1.050 111 E CA -0.009 56.393 56.400 0.004 0.000 0.896 111 E CB 0.741 30.406 29.700 -0.058 0.000 0.982 111 E HN 0.028 nan 8.360 nan 0.000 0.424 112 D N 0.449 120.850 120.400 0.002 0.000 2.264 112 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 112 D C 0.034 176.330 176.300 -0.007 0.000 1.070 112 D CA -0.079 53.925 54.000 0.008 0.000 0.912 112 D CB 1.188 41.991 40.800 0.005 0.000 1.193 112 D HN 0.416 nan 8.370 nan 0.000 0.427 113 G N 0.530 109.332 108.800 0.003 0.000 2.572 113 G HA2 0.347 4.306 3.960 -0.000 0.000 0.261 113 G HA3 0.347 4.306 3.960 -0.000 0.000 0.261 113 G C -0.451 174.443 174.900 -0.010 0.000 1.197 113 G CA -0.605 44.489 45.100 -0.008 0.000 0.870 113 G HN 0.584 nan 8.290 nan 0.000 0.548 114 E N -0.662 119.529 120.200 -0.015 0.000 2.231 114 E HA 0.435 4.785 4.350 -0.000 0.000 0.277 114 E C -0.946 175.653 176.600 -0.001 0.000 0.999 114 E CA -0.869 55.524 56.400 -0.010 0.000 0.827 114 E CB 1.941 31.632 29.700 -0.016 0.000 1.101 114 E HN 0.094 nan 8.360 nan 0.000 0.393 115 V N 4.713 124.628 119.914 0.002 0.000 2.385 115 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 115 V C 0.304 176.403 176.094 0.008 0.000 1.043 115 V CA -0.537 61.767 62.300 0.007 0.000 0.906 115 V CB 0.290 32.116 31.823 0.005 0.000 0.995 115 V HN 0.600 nan 8.190 nan 0.000 0.467 116 L N 4.086 125.319 121.223 0.015 0.000 2.439 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.269 116 L C 0.484 177.363 176.870 0.014 0.000 1.179 116 L CA -0.398 54.452 54.840 0.017 0.000 0.828 116 L CB 0.228 42.304 42.059 0.028 0.000 1.106 116 L HN 0.527 nan 8.230 nan 0.000 0.467 117 D N 2.027 122.433 120.400 0.011 0.000 2.425 117 D HA 0.173 4.813 4.640 -0.000 0.000 0.247 117 D C 1.106 177.411 176.300 0.009 0.000 1.147 117 D CA 1.220 55.225 54.000 0.008 0.000 0.879 117 D CB 1.284 42.088 40.800 0.006 0.000 1.179 117 D HN 0.829 nan 8.370 nan 0.000 0.456 118 G N 2.128 110.930 108.800 0.004 0.000 2.179 118 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 118 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 118 G C 1.148 176.049 174.900 0.003 0.000 0.977 118 G CA 1.059 46.160 45.100 0.003 0.000 0.641 118 G HN 0.621 nan 8.290 nan 0.000 0.533 119 T N -2.529 112.030 114.554 0.008 0.000 3.031 119 T HA 0.442 4.792 4.350 -0.000 0.000 0.254 119 T C 1.411 176.109 174.700 -0.004 0.000 1.060 119 T CA 1.223 63.331 62.100 0.012 0.000 1.135 119 T CB 0.206 69.096 68.868 0.036 0.000 0.896 119 T HN 0.468 nan 8.240 nan 0.000 0.472 120 S N 1.425 117.118 115.700 -0.012 0.000 2.560 120 S HA 0.458 4.928 4.470 -0.000 0.000 0.284 120 S C -0.472 174.091 174.600 -0.061 0.000 1.327 120 S CA -0.631 57.550 58.200 -0.032 0.000 1.055 120 S CB 0.326 63.511 63.200 -0.026 0.000 0.868 120 S HN 0.506 nan 8.310 nan 0.000 0.506 121 L N 3.699 124.859 121.223 -0.104 0.000 2.313 121 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 121 L C -0.704 176.067 176.870 -0.165 0.000 1.013 121 L CA -0.534 54.209 54.840 -0.161 0.000 0.816 121 L CB 1.637 43.528 42.059 -0.279 0.000 1.236 121 L HN 0.444 nan 8.230 nan 0.000 0.419 122 D N 3.565 123.890 120.400 -0.125 0.000 2.352 122 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 122 D C 1.068 177.305 176.300 -0.106 0.000 1.224 122 D CA 0.125 54.072 54.000 -0.089 0.000 0.879 122 D CB 0.873 41.644 40.800 -0.048 0.000 1.057 122 D HN 0.522 nan 8.370 nan 0.000 0.491 123 R N 2.669 123.108 120.500 -0.102 0.000 2.159 123 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 123 R C 1.635 177.962 176.300 0.044 0.000 1.131 123 R CA 0.825 56.900 56.100 -0.042 0.000 0.982 123 R CB 0.019 30.336 30.300 0.029 0.000 0.868 123 R HN 0.545 nan 8.270 nan 0.000 0.453 124 L N -0.454 120.782 121.223 0.021 0.000 2.376 124 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 124 L C 1.556 178.444 176.870 0.030 0.000 1.133 124 L CA 0.765 55.624 54.840 0.031 0.000 0.816 124 L CB 0.079 42.150 42.059 0.018 0.000 0.933 124 L HN 0.043 nan 8.230 nan 0.000 0.449 125 S N -1.442 114.268 115.700 0.017 0.000 2.523 125 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 125 S C 0.402 175.023 174.600 0.035 0.000 0.996 125 S CA -0.245 57.965 58.200 0.018 0.000 0.921 125 S CB 0.263 63.462 63.200 -0.000 0.000 0.829 125 S HN 0.328 nan 8.310 nan 0.000 0.495 126 N N 0.506 119.240 118.700 0.057 0.000 2.249 126 N HA 0.456 5.196 4.740 -0.000 0.000 0.296 126 N C -0.348 175.349 175.510 0.312 0.000 1.051 126 N CA -0.259 52.868 53.050 0.128 0.000 0.815 126 N CB 2.390 40.903 38.487 0.043 0.000 1.487 126 N HN 0.048 nan 8.380 nan 0.000 0.475 127 I N 0.595 121.330 120.570 0.276 0.000 4.471 127 I HA 0.135 4.305 4.170 -0.000 0.000 0.326 127 I C -0.095 176.079 176.117 0.094 0.000 1.300 127 I CA 0.238 61.659 61.300 0.203 0.000 1.237 127 I CB 0.588 38.638 38.000 0.084 0.000 1.195 127 I HN 0.150 nan 8.210 nan 0.000 0.427 128 K N 2.908 123.410 120.400 0.170 0.000 2.184 128 K HA 0.352 4.672 4.320 -0.000 0.000 0.259 128 K C -1.198 175.535 176.600 0.223 0.000 1.119 128 K CA -0.109 56.237 56.287 0.099 0.000 0.991 128 K CB 0.100 32.646 32.500 0.077 0.000 1.522 128 K HN 0.164 nan 8.250 nan 0.000 0.405 129 F N -1.741 118.211 119.950 0.004 0.000 2.773 129 F HA 0.590 5.117 4.527 -0.000 0.000 0.314 129 F C -1.549 174.250 175.800 -0.002 0.000 1.160 129 F CA -1.398 56.602 58.000 0.001 0.000 0.920 129 F CB 0.843 39.844 39.000 0.001 0.000 1.323 129 F HN -0.118 nan 8.300 nan 0.000 0.457 130 V N -0.104 119.876 119.914 0.110 0.000 3.007 130 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 130 V C -0.466 175.707 176.094 0.132 0.000 1.120 130 V CA -0.875 61.418 62.300 -0.012 0.000 0.980 130 V CB 1.594 33.395 31.823 -0.035 0.000 1.033 130 V HN 0.970 nan 8.190 nan 0.000 0.429 131 T N 2.355 116.952 114.554 0.073 0.000 2.889 131 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 131 T C 1.235 175.939 174.700 0.007 0.000 0.995 131 T CA -0.263 61.892 62.100 0.092 0.000 1.092 131 T CB 1.161 70.088 68.868 0.098 0.000 0.954 131 T HN 0.595 nan 8.240 nan 0.000 0.506 132 L N 2.427 123.633 121.223 -0.028 0.000 2.127 132 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 132 L C 2.595 179.391 176.870 -0.124 0.000 1.089 132 L CA 1.443 56.220 54.840 -0.105 0.000 0.757 132 L CB -0.550 41.450 42.059 -0.099 0.000 0.899 132 L HN 0.892 nan 8.230 nan 0.000 0.434 133 G N -0.939 107.800 108.800 -0.103 0.000 2.422 133 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 133 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 133 G C 1.372 176.402 174.900 0.215 0.000 1.140 133 G CA 0.277 45.380 45.100 0.004 0.000 0.775 133 G HN 0.410 nan 8.290 nan 0.000 0.545 134 E N -0.124 120.141 120.200 0.109 0.000 2.150 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 134 E C 2.387 179.013 176.600 0.043 0.000 0.985 134 E CA 0.304 56.752 56.400 0.081 0.000 0.814 134 E CB -0.055 29.661 29.700 0.028 0.000 0.752 134 E HN 0.476 nan 8.360 nan 0.000 0.466 135 I N 0.659 121.221 120.570 -0.013 0.000 2.233 135 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 135 I C 2.283 178.404 176.117 0.007 0.000 1.093 135 I CA 0.763 62.024 61.300 -0.064 0.000 1.380 135 I CB -0.074 37.783 38.000 -0.238 0.000 1.067 135 I HN -0.020 nan 8.210 nan 0.000 0.413 136 S N 0.181 115.912 115.700 0.051 0.000 2.399 136 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 136 S C 1.844 176.566 174.600 0.204 0.000 1.022 136 S CA 1.212 59.499 58.200 0.146 0.000 0.983 136 S CB -0.257 63.060 63.200 0.194 0.000 0.803 136 S HN 0.451 nan 8.310 nan 0.000 0.480 137 E N 0.467 120.792 120.200 0.208 0.000 2.107 137 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 137 E C 1.915 178.562 176.600 0.079 0.000 0.982 137 E CA 1.310 57.791 56.400 0.135 0.000 0.809 137 E CB -0.138 29.630 29.700 0.114 0.000 0.756 137 E HN 0.439 nan 8.360 nan 0.000 0.459 138 T N 1.337 115.933 114.554 0.070 0.000 2.904 138 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 138 T C 1.881 176.616 174.700 0.059 0.000 1.059 138 T CA 0.528 62.657 62.100 0.049 0.000 1.137 138 T CB -0.005 68.884 68.868 0.034 0.000 0.879 138 T HN 0.091 nan 8.240 nan 0.000 0.467 139 L N 0.339 121.608 121.223 0.078 0.000 2.291 139 L HA 0.165 4.505 4.340 -0.000 0.000 0.214 139 L C 2.111 179.034 176.870 0.088 0.000 1.120 139 L CA 0.911 55.807 54.840 0.093 0.000 0.799 139 L CB -0.412 41.720 42.059 0.121 0.000 0.925 139 L HN 0.559 nan 8.230 nan 0.000 0.446 140 G N -0.818 108.032 108.800 0.082 0.000 2.192 140 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 140 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 140 G C 0.346 175.291 174.900 0.075 0.000 0.999 140 G CA -0.174 44.967 45.100 0.068 0.000 0.659 140 G HN 0.447 nan 8.290 nan 0.000 0.503 141 A N 0.018 122.905 122.820 0.111 0.000 2.425 141 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 141 A C 0.560 178.186 177.584 0.070 0.000 1.077 141 A CA 0.355 52.473 52.037 0.135 0.000 0.781 141 A CB 0.200 19.345 19.000 0.242 0.000 1.020 141 A HN 0.518 nan 8.150 nan 0.000 0.494 142 N N 0.999 119.721 118.700 0.038 0.000 2.411 142 N HA 0.054 4.794 4.740 -0.000 0.000 0.259 142 N C -0.285 175.080 175.510 -0.241 0.000 1.103 142 N CA -0.138 52.871 53.050 -0.068 0.000 0.954 142 N CB 0.344 38.812 38.487 -0.031 0.000 1.085 142 N HN 0.591 nan 8.380 nan 0.000 0.485 143 K N 3.112 123.220 120.400 -0.487 0.000 2.245 143 K HA -0.041 4.279 4.320 -0.000 0.000 0.281 143 K C 0.366 176.503 176.600 -0.771 0.000 1.079 143 K CA 0.357 55.971 56.287 -1.122 0.000 1.000 143 K CB 0.213 32.169 32.500 -0.908 0.000 1.038 143 K HN 0.408 nan 8.250 nan 0.000 0.430 144 T N 5.056 119.237 114.554 -0.623 0.000 3.248 144 T HA 0.235 4.585 4.350 -0.000 0.000 0.271 144 T C -1.022 173.738 174.700 0.100 0.000 1.005 144 T CA -0.719 61.304 62.100 -0.128 0.000 0.902 144 T CB -0.077 68.821 68.868 0.050 0.000 1.102 144 T HN 0.638 nan 8.240 nan 0.000 0.548 145 W N 0.000 121.308 121.300 0.013 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.354 57.345 0.015 0.000 1.226 145 W CB 0.000 29.472 29.460 0.021 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535