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 2hgq_1_M DATA FIRST_RESID 2 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKLEV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.667 176.600 0.112 0.000 0.988 2 K CA 0.000 56.310 56.287 0.039 0.000 0.838 2 K CB 0.000 32.524 32.500 0.041 0.000 1.064 3 T N 0.004 114.671 114.554 0.187 0.000 5.843 3 T HA -0.028 4.322 4.350 -0.000 0.000 0.446 3 T C -0.560 174.380 174.700 0.400 0.000 0.894 3 T CA 1.199 63.431 62.100 0.219 0.000 0.875 3 T CB -0.336 68.624 68.868 0.154 0.000 1.098 3 T HN 0.542 nan 8.240 nan 0.000 0.357 4 Y N -1.243 119.066 120.300 0.014 0.000 2.993 4 Y HA -0.009 4.541 4.550 -0.000 0.000 0.102 4 Y C -0.007 175.894 175.900 0.002 0.000 2.396 4 Y CA -0.716 57.388 58.100 0.007 0.000 1.183 4 Y CB -2.062 36.411 38.460 0.021 0.000 1.834 4 Y HN 0.524 nan 8.280 nan 0.000 0.300 5 V N 1.035 120.919 119.914 -0.050 0.000 2.811 5 V HA 0.648 4.768 4.120 -0.000 0.000 0.302 5 V C -1.751 174.312 176.094 -0.052 0.000 1.063 5 V CA -1.464 60.817 62.300 -0.032 0.000 1.088 5 V CB 1.236 33.031 31.823 -0.046 0.000 0.982 5 V HN 0.323 nan 8.190 nan 0.000 0.485 6 P HA 0.177 nan 4.420 nan 0.000 0.271 6 P C -0.046 177.228 177.300 -0.044 0.000 1.226 6 P CA -0.331 62.749 63.100 -0.033 0.000 0.765 6 P CB 0.895 32.593 31.700 -0.003 0.000 0.835 7 K N 3.245 123.609 120.400 -0.060 0.000 2.485 7 K HA -0.112 4.208 4.320 -0.000 0.000 0.221 7 K C 0.718 177.299 176.600 -0.033 0.000 0.715 7 K CA 0.971 57.225 56.287 -0.055 0.000 0.906 7 K CB -0.458 32.007 32.500 -0.059 0.000 0.426 7 K HN 0.343 nan 8.250 nan 0.000 0.971 8 Q N -1.256 118.531 119.800 -0.021 0.000 2.594 8 Q HA 0.166 4.506 4.340 -0.000 0.000 0.278 8 Q C -1.493 174.509 176.000 0.004 0.000 0.961 8 Q CA -0.126 55.672 55.803 -0.008 0.000 0.844 8 Q CB 2.135 30.866 28.738 -0.012 0.000 1.475 8 Q HN 0.633 nan 8.270 nan 0.000 0.389 9 V N 0.237 120.160 119.914 0.015 0.000 5.605 9 V HA -0.216 3.904 4.120 -0.000 0.000 0.135 9 V C 0.254 176.368 176.094 0.035 0.000 0.768 9 V CA 1.458 63.775 62.300 0.029 0.000 0.541 9 V CB -1.051 30.788 31.823 0.025 0.000 0.237 9 V HN 0.682 nan 8.190 nan 0.000 0.328 10 E N 6.756 126.981 120.200 0.040 0.000 2.028 10 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 10 E C -2.183 174.471 176.600 0.088 0.000 0.962 10 E CA -2.142 54.287 56.400 0.048 0.000 0.784 10 E CB 1.314 31.030 29.700 0.027 0.000 1.114 10 E HN 0.753 nan 8.360 nan 0.000 0.414 11 P HA 0.275 nan 4.420 nan 0.000 0.297 11 P C -1.190 176.358 177.300 0.412 0.000 1.331 11 P CA -0.631 62.641 63.100 0.287 0.000 0.803 11 P CB 0.876 32.815 31.700 0.397 0.000 0.929 12 R N 4.384 125.110 120.500 0.376 0.000 2.564 12 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 12 R C -1.814 174.768 176.300 0.471 0.000 1.031 12 R CA -0.492 55.871 56.100 0.439 0.000 0.904 12 R CB 0.909 31.332 30.300 0.205 0.000 1.199 12 R HN 0.499 nan 8.270 nan 0.000 0.443 13 W N 2.558 123.891 121.300 0.056 0.000 2.762 13 W HA 0.744 5.404 4.660 -0.000 0.000 0.355 13 W C -0.731 175.817 176.519 0.049 0.000 1.124 13 W CA -1.066 56.331 57.345 0.087 0.000 1.141 13 W CB 2.511 32.007 29.460 0.060 0.000 1.432 13 W HN 0.270 nan 8.180 nan 0.000 0.586 14 V N 1.602 121.684 119.914 0.280 0.000 3.023 14 V HA 0.243 4.363 4.120 -0.000 0.000 0.294 14 V C -0.547 175.613 176.094 0.110 0.000 1.324 14 V CA -1.049 61.345 62.300 0.157 0.000 0.979 14 V CB 1.570 33.450 31.823 0.096 0.000 1.093 14 V HN 0.376 nan 8.190 nan 0.000 0.434 15 L N 3.357 124.642 121.223 0.103 0.000 2.265 15 L HA 0.731 5.071 4.340 -0.000 0.000 0.288 15 L C -0.886 176.066 176.870 0.137 0.000 1.058 15 L CA -0.267 54.645 54.840 0.120 0.000 0.809 15 L CB 0.443 42.605 42.059 0.171 0.000 1.179 15 L HN 0.416 nan 8.230 nan 0.000 0.429 16 I N 1.909 122.580 120.570 0.168 0.000 2.441 16 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 16 I C 1.153 177.369 176.117 0.165 0.000 0.994 16 I CA -0.262 61.120 61.300 0.136 0.000 1.144 16 I CB 1.311 39.369 38.000 0.096 0.000 1.314 16 I HN 0.614 nan 8.210 nan 0.000 0.445 17 D N 5.010 125.471 120.400 0.102 0.000 2.095 17 D HA -0.261 4.379 4.640 -0.000 0.000 0.192 17 D C 1.433 177.772 176.300 0.065 0.000 0.990 17 D CA 2.376 56.421 54.000 0.074 0.000 0.836 17 D CB 0.325 41.154 40.800 0.049 0.000 0.979 17 D HN 0.762 nan 8.370 nan 0.000 0.447 18 A N 0.673 123.527 122.820 0.057 0.000 1.452 18 A HA -0.335 3.985 4.320 -0.000 0.000 0.309 18 A C 0.629 178.233 177.584 0.034 0.000 2.021 18 A CA 1.429 53.494 52.037 0.047 0.000 1.085 18 A CB -2.114 16.919 19.000 0.054 0.000 1.466 18 A HN 0.626 nan 8.150 nan 0.000 0.717 19 E N 1.042 121.259 120.200 0.029 0.000 2.953 19 E HA 0.158 4.508 4.350 -0.000 0.000 0.283 19 E C 1.482 178.095 176.600 0.022 0.000 0.931 19 E CA 1.902 58.316 56.400 0.023 0.000 0.979 19 E CB -0.384 29.327 29.700 0.018 0.000 0.976 19 E HN 2.408 nan 8.360 nan 0.000 0.486 20 G N 4.014 112.825 108.800 0.020 0.000 2.855 20 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.231 20 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.231 20 G C 0.257 175.168 174.900 0.018 0.000 1.242 20 G CA 0.779 45.890 45.100 0.018 0.000 0.789 20 G HN 0.613 nan 8.290 nan 0.000 0.517 21 K N 1.148 121.560 120.400 0.021 0.000 2.285 21 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 21 K C 0.782 177.393 176.600 0.019 0.000 1.000 21 K CA 0.825 57.124 56.287 0.020 0.000 0.887 21 K CB 0.276 32.791 32.500 0.024 0.000 0.997 21 K HN 0.458 nan 8.250 nan 0.000 0.510 22 T N -0.225 114.339 114.554 0.018 0.000 2.859 22 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 22 T C 1.274 175.984 174.700 0.018 0.000 1.005 22 T CA -0.955 61.155 62.100 0.017 0.000 1.025 22 T CB 0.446 69.323 68.868 0.014 0.000 0.977 22 T HN 0.500 nan 8.240 nan 0.000 0.458 23 L N 3.289 124.524 121.223 0.019 0.000 2.451 23 L HA -0.223 4.117 4.340 -0.000 0.000 0.249 23 L C 2.707 179.588 176.870 0.019 0.000 1.106 23 L CA 1.631 56.483 54.840 0.021 0.000 0.821 23 L CB -1.773 40.298 42.059 0.020 0.000 0.966 23 L HN 0.905 nan 8.230 nan 0.000 0.414 24 G N 0.154 108.964 108.800 0.017 0.000 2.777 24 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 24 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 24 G C 1.456 176.362 174.900 0.011 0.000 1.295 24 G CA 1.931 47.039 45.100 0.013 0.000 0.800 24 G HN 0.664 nan 8.290 nan 0.000 0.637 25 R N 0.083 120.589 120.500 0.009 0.000 2.159 25 R HA -0.192 4.148 4.340 -0.000 0.000 0.249 25 R C 2.435 178.741 176.300 0.010 0.000 1.136 25 R CA 1.923 58.028 56.100 0.008 0.000 0.951 25 R CB -1.313 28.992 30.300 0.008 0.000 0.876 25 R HN 0.395 nan 8.270 nan 0.000 0.440 26 L N 0.866 122.096 121.223 0.013 0.000 2.042 26 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 26 L C 2.370 179.249 176.870 0.014 0.000 1.076 26 L CA 1.944 56.793 54.840 0.015 0.000 0.749 26 L CB -1.089 40.982 42.059 0.020 0.000 0.893 26 L HN 0.363 nan 8.230 nan 0.000 0.432 27 A N -0.801 122.028 122.820 0.015 0.000 1.834 27 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 27 A C 2.398 179.985 177.584 0.006 0.000 1.203 27 A CA 3.410 55.455 52.037 0.014 0.000 0.621 27 A CB -1.690 17.320 19.000 0.016 0.000 0.841 27 A HN 0.642 nan 8.150 nan 0.000 0.446 28 T N -0.489 114.067 114.554 0.004 0.000 2.656 28 T HA -0.377 3.973 4.350 -0.000 0.000 0.262 28 T C 1.714 176.413 174.700 -0.002 0.000 1.070 28 T CA 2.579 64.678 62.100 -0.001 0.000 1.160 28 T CB -0.736 68.132 68.868 -0.001 0.000 0.855 28 T HN 0.622 nan 8.240 nan 0.000 0.456 29 K N 0.781 121.182 120.400 0.002 0.000 1.969 29 K HA 0.047 4.367 4.320 -0.000 0.000 0.220 29 K C 2.354 178.950 176.600 -0.006 0.000 1.040 29 K CA 1.772 58.059 56.287 0.000 0.000 0.981 29 K CB -0.666 31.837 32.500 0.004 0.000 0.746 29 K HN 0.421 nan 8.250 nan 0.000 0.444 30 I N 1.987 122.555 120.570 -0.003 0.000 2.188 30 I HA -0.418 3.752 4.170 -0.000 0.000 0.246 30 I C 2.381 178.486 176.117 -0.021 0.000 1.033 30 I CA 1.515 62.810 61.300 -0.007 0.000 1.307 30 I CB -0.946 37.056 38.000 0.004 0.000 1.005 30 I HN 0.356 nan 8.210 nan 0.000 0.421 31 A N 1.033 123.845 122.820 -0.014 0.000 2.934 31 A HA -0.311 4.009 4.320 -0.000 0.000 0.186 31 A C 2.322 179.885 177.584 -0.035 0.000 0.968 31 A CA 3.158 55.181 52.037 -0.024 0.000 1.058 31 A CB -1.566 17.425 19.000 -0.014 0.000 0.780 31 A HN 0.445 nan 8.150 nan 0.000 0.567 32 T N 1.025 115.566 114.554 -0.023 0.000 2.755 32 T HA -0.279 4.071 4.350 -0.000 0.000 0.266 32 T C 1.766 176.461 174.700 -0.009 0.000 1.041 32 T CA 1.593 63.685 62.100 -0.013 0.000 1.147 32 T CB -0.805 68.069 68.868 0.009 0.000 0.847 32 T HN 0.530 nan 8.240 nan 0.000 0.478 33 L N 1.055 122.263 121.223 -0.023 0.000 1.991 33 L HA -0.139 4.201 4.340 -0.000 0.000 0.221 33 L C 1.166 178.002 176.870 -0.057 0.000 1.079 33 L CA 1.984 56.795 54.840 -0.048 0.000 0.778 33 L CB -1.223 40.807 42.059 -0.048 0.000 0.893 33 L HN 0.308 nan 8.230 nan 0.000 0.437 34 L N 1.838 123.016 121.223 -0.076 0.000 2.983 34 L HA -0.013 4.327 4.340 -0.000 0.000 0.244 34 L C 1.503 178.314 176.870 -0.098 0.000 1.465 34 L CA 0.033 54.803 54.840 -0.117 0.000 1.147 34 L CB -0.724 41.241 42.059 -0.158 0.000 1.442 34 L HN 0.294 nan 8.230 nan 0.000 0.452 35 R N 0.394 120.869 120.500 -0.043 0.000 2.183 35 R HA 0.353 4.693 4.340 -0.000 0.000 0.090 35 R C 1.484 177.774 176.300 -0.016 0.000 0.503 35 R CA 0.799 56.903 56.100 0.007 0.000 1.906 35 R CB -0.378 29.985 30.300 0.105 0.000 0.472 35 R HN 0.402 nan 8.270 nan 0.000 0.701 36 G N -1.816 107.010 108.800 0.043 0.000 4.226 36 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 36 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 36 G C -0.739 174.237 174.900 0.126 0.000 0.817 36 G CA -0.520 44.608 45.100 0.046 0.000 0.879 36 G HN 0.192 nan 8.290 nan 0.000 0.669 37 K N 0.677 121.157 120.400 0.135 0.000 2.705 37 K HA 0.710 5.030 4.320 -0.000 0.000 0.238 37 K C -0.158 176.536 176.600 0.158 0.000 0.996 37 K CA -0.729 55.636 56.287 0.130 0.000 1.007 37 K CB 0.824 33.280 32.500 -0.072 0.000 1.206 37 K HN 0.188 nan 8.250 nan 0.000 0.488 38 H N -0.197 119.087 119.070 0.357 0.000 1.807 38 H HA 0.035 4.591 4.556 -0.000 0.000 0.116 38 H C -0.599 175.193 175.328 0.773 0.000 0.915 38 H CA 0.100 56.375 56.048 0.378 0.000 0.423 38 H CB 0.760 30.622 29.762 0.167 0.000 0.323 38 H HN 0.425 nan 8.280 nan 0.000 0.218 39 R N 2.945 123.851 120.500 0.675 0.000 2.668 39 R HA 0.355 4.695 4.340 -0.000 0.000 0.279 39 R C -2.682 173.422 176.300 -0.326 0.000 0.976 39 R CA -1.586 54.618 56.100 0.174 0.000 0.978 39 R CB 1.588 31.942 30.300 0.091 0.000 1.133 39 R HN -0.083 nan 8.270 nan 0.000 0.484 40 P HA -0.190 nan 4.420 nan 0.000 0.272 40 P C -0.762 176.089 177.300 -0.749 0.000 1.194 40 P CA 0.650 63.008 63.100 -1.238 0.000 0.777 40 P CB 0.193 31.528 31.700 -0.608 0.000 0.814 41 D N -2.063 117.960 120.400 -0.629 0.000 2.737 41 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 41 D C -0.407 175.931 176.300 0.063 0.000 1.155 41 D CA 0.934 54.853 54.000 -0.134 0.000 0.667 41 D CB -1.537 39.204 40.800 -0.098 0.000 1.060 41 D HN 0.461 nan 8.370 nan 0.000 0.427 42 W N 1.327 122.643 121.300 0.027 0.000 2.605 42 W HA 0.439 5.099 4.660 -0.000 0.000 0.327 42 W C 0.849 177.369 176.519 0.001 0.000 1.332 42 W CA -0.541 56.813 57.345 0.015 0.000 1.403 42 W CB -0.731 28.738 29.460 0.014 0.000 1.452 42 W HN 0.048 nan 8.180 nan 0.000 0.503 43 T N -0.758 113.906 114.554 0.183 0.000 2.687 43 T HA 0.169 4.519 4.350 -0.000 0.000 0.267 43 T C -1.836 172.891 174.700 0.045 0.000 2.031 43 T CA -0.380 61.779 62.100 0.099 0.000 0.933 43 T CB 0.388 69.326 68.868 0.116 0.000 2.211 43 T HN 0.073 nan 8.240 nan 0.000 0.397 44 P HA -0.241 nan 4.420 nan 0.000 0.216 44 P C 0.738 178.040 177.300 0.003 0.000 1.151 44 P CA 2.258 65.363 63.100 0.008 0.000 0.953 44 P CB -0.638 31.069 31.700 0.011 0.000 0.789 45 N N -0.638 118.069 118.700 0.012 0.000 2.666 45 N HA 0.076 4.816 4.740 -0.000 0.000 0.194 45 N C 0.820 176.332 175.510 0.004 0.000 1.220 45 N CA 0.362 53.417 53.050 0.007 0.000 0.928 45 N CB -0.297 38.199 38.487 0.014 0.000 0.997 45 N HN 0.164 nan 8.380 nan 0.000 0.447 46 V N -2.756 117.159 119.914 0.002 0.000 1.138 46 V HA 0.225 4.345 4.120 -0.000 0.000 0.120 46 V C -1.136 174.972 176.094 0.024 0.000 0.925 46 V CA -0.687 61.609 62.300 -0.007 0.000 3.013 46 V CB -1.107 30.715 31.823 -0.003 0.000 0.310 46 V HN 0.516 nan 8.190 nan 0.000 0.155 47 A N -0.973 121.865 122.820 0.030 0.000 2.435 47 A HA 0.352 4.672 4.320 -0.000 0.000 0.686 47 A C 0.077 177.687 177.584 0.045 0.000 0.138 47 A CA 0.494 52.569 52.037 0.062 0.000 0.024 47 A CB -1.274 17.802 19.000 0.127 0.000 3.974 47 A HN 2.201 nan 8.150 nan 0.000 0.548 48 M N 0.175 119.811 119.600 0.060 0.000 7.322 48 M HA -0.345 4.135 4.480 -0.000 0.000 0.341 48 M C 2.124 178.404 176.300 -0.033 0.000 0.481 48 M CA 3.807 59.130 55.300 0.038 0.000 1.310 48 M CB -1.419 31.232 32.600 0.085 0.000 0.424 48 M HN 2.962 nan 8.290 nan 0.000 1.116 49 G N -0.598 108.175 108.800 -0.045 0.000 2.268 49 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 49 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 49 G C -0.118 174.688 174.900 -0.157 0.000 1.010 49 G CA 0.464 45.490 45.100 -0.123 0.000 0.618 49 G HN 0.860 nan 8.290 nan 0.000 0.516 50 D N -0.904 119.425 120.400 -0.118 0.000 10.093 50 D HA -0.156 4.484 4.640 -0.000 0.000 0.316 50 D C -0.216 175.942 176.300 -0.237 0.000 2.832 50 D CA 1.267 55.202 54.000 -0.108 0.000 2.528 50 D CB -0.374 40.391 40.800 -0.057 0.000 1.079 50 D HN 0.238 nan 8.370 nan 0.000 0.829 51 F N 1.925 121.512 119.950 -0.605 0.000 2.494 51 F HA 0.249 4.776 4.527 -0.000 0.000 0.351 51 F C 0.890 176.442 175.800 -0.413 0.000 1.205 51 F CA -0.088 57.422 58.000 -0.817 0.000 1.125 51 F CB 0.734 38.469 39.000 -2.108 0.000 1.268 51 F HN 0.049 nan 8.300 nan 0.000 0.593 52 V N 5.462 125.292 119.914 -0.139 0.000 2.483 52 V HA 0.698 4.818 4.120 -0.000 0.000 0.295 52 V C -0.800 175.278 176.094 -0.027 0.000 1.035 52 V CA -0.555 61.723 62.300 -0.037 0.000 0.896 52 V CB 2.007 33.797 31.823 -0.054 0.000 0.986 52 V HN 0.316 nan 8.190 nan 0.000 0.447 53 V N 6.126 126.027 119.914 -0.023 0.000 2.686 53 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 53 V C -0.549 175.468 176.094 -0.128 0.000 1.065 53 V CA -0.630 61.597 62.300 -0.122 0.000 0.894 53 V CB 1.954 33.682 31.823 -0.158 0.000 1.004 53 V HN 0.634 nan 8.190 nan 0.000 0.424 54 V N 5.139 125.084 119.914 0.052 0.000 2.735 54 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 54 V C -0.593 175.832 176.094 0.551 0.000 1.061 54 V CA -0.162 62.347 62.300 0.349 0.000 0.913 54 V CB 2.378 34.291 31.823 0.150 0.000 1.005 54 V HN 0.682 nan 8.190 nan 0.000 0.428 55 V N 4.924 124.997 119.914 0.266 0.000 3.240 55 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 55 V C 0.511 176.587 176.094 -0.030 0.000 1.227 55 V CA -0.402 61.819 62.300 -0.133 0.000 1.047 55 V CB 2.067 33.357 31.823 -0.888 0.000 1.203 55 V HN 1.036 nan 8.190 nan 0.000 0.471 56 N N 0.125 118.804 118.700 -0.035 0.000 2.661 56 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 56 N C 1.158 176.683 175.510 0.026 0.000 1.142 56 N CA 1.179 54.231 53.050 0.004 0.000 0.727 56 N CB -1.265 37.222 38.487 0.001 0.000 1.099 56 N HN 0.902 nan 8.380 nan 0.000 0.558 57 A N 0.833 123.677 122.820 0.040 0.000 1.929 57 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 57 A C 1.712 179.319 177.584 0.037 0.000 1.211 57 A CA 2.377 54.440 52.037 0.043 0.000 0.657 57 A CB -0.508 18.518 19.000 0.042 0.000 0.827 57 A HN 0.686 nan 8.150 nan 0.000 0.462 58 D N 0.330 120.754 120.400 0.039 0.000 1.373 58 D HA -0.215 4.425 4.640 -0.000 0.000 0.334 58 D C 0.554 176.872 176.300 0.030 0.000 1.342 58 D CA 1.130 55.151 54.000 0.036 0.000 1.103 58 D CB -1.115 39.708 40.800 0.037 0.000 2.095 58 D HN 0.461 nan 8.370 nan 0.000 0.673 59 K N 0.196 120.611 120.400 0.026 0.000 3.966 59 K HA -0.170 4.150 4.320 -0.000 0.000 0.269 59 K C 0.000 176.613 176.600 0.022 0.000 0.755 59 K CA 0.175 56.475 56.287 0.022 0.000 0.541 59 K CB -1.643 30.869 32.500 0.020 0.000 1.898 59 K HN 0.334 nan 8.250 nan 0.000 0.433 60 I N 0.271 120.855 120.570 0.023 0.000 2.677 60 I HA 0.180 4.350 4.170 -0.000 0.000 0.305 60 I C 0.868 176.997 176.117 0.020 0.000 0.988 60 I CA -1.025 60.288 61.300 0.023 0.000 1.260 60 I CB 1.248 39.263 38.000 0.025 0.000 1.410 60 I HN 0.192 nan 8.210 nan 0.000 0.523 61 R N 2.877 123.388 120.500 0.019 0.000 2.349 61 R HA 0.443 4.783 4.340 -0.000 0.000 0.299 61 R C -1.094 175.216 176.300 0.016 0.000 1.027 61 R CA -0.609 55.501 56.100 0.016 0.000 0.958 61 R CB 1.230 31.539 30.300 0.015 0.000 1.047 61 R HN 0.387 nan 8.270 nan 0.000 0.468 62 V N 3.112 123.034 119.914 0.015 0.000 2.614 62 V HA -0.001 4.119 4.120 -0.000 0.000 0.291 62 V C 1.384 177.485 176.094 0.013 0.000 1.049 62 V CA -0.163 62.145 62.300 0.014 0.000 1.038 62 V CB 1.300 33.130 31.823 0.013 0.000 0.980 62 V HN 0.960 nan 8.190 nan 0.000 0.481 63 T N 0.375 114.937 114.554 0.013 0.000 3.699 63 T HA 0.123 4.473 4.350 -0.000 0.000 0.257 63 T C 1.465 176.171 174.700 0.009 0.000 1.155 63 T CA 0.447 62.554 62.100 0.011 0.000 0.987 63 T CB -0.877 67.998 68.868 0.011 0.000 1.028 63 T HN 1.660 nan 8.240 nan 0.000 0.583 64 G N 0.935 109.741 108.800 0.009 0.000 2.189 64 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 64 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 64 G C 0.873 175.777 174.900 0.007 0.000 0.975 64 G CA 0.713 45.817 45.100 0.008 0.000 0.644 64 G HN 0.568 nan 8.290 nan 0.000 0.537 65 K N 0.731 121.136 120.400 0.008 0.000 2.017 65 K HA 0.259 4.579 4.320 -0.000 0.000 0.207 65 K C 1.233 177.838 176.600 0.008 0.000 1.035 65 K CA 1.086 57.377 56.287 0.008 0.000 0.947 65 K CB -0.213 32.292 32.500 0.009 0.000 0.749 65 K HN 0.974 nan 8.250 nan 0.000 0.443 66 K N 1.895 122.300 120.400 0.009 0.000 6.419 66 K HA -0.228 4.092 4.320 -0.000 0.000 0.697 66 K C -0.455 176.149 176.600 0.007 0.000 2.234 66 K CA 0.376 56.668 56.287 0.008 0.000 1.630 66 K CB -1.225 31.279 32.500 0.007 0.000 1.843 66 K HN 0.239 nan 8.250 nan 0.000 0.295 67 L N 1.557 122.783 121.223 0.006 0.000 1.299 67 L HA -0.235 4.105 4.340 -0.000 0.000 0.392 67 L C -0.040 176.834 176.870 0.006 0.000 1.003 67 L CA 2.356 57.199 54.840 0.005 0.000 1.227 67 L CB -0.663 41.398 42.059 0.003 0.000 0.619 67 L HN 1.263 nan 8.230 nan 0.000 0.333 68 E N 1.544 121.748 120.200 0.007 0.000 4.111 68 E HA -0.138 4.212 4.350 -0.000 0.000 0.359 68 E C -0.863 175.744 176.600 0.010 0.000 0.715 68 E CA 0.748 57.152 56.400 0.008 0.000 1.430 68 E CB -0.664 29.041 29.700 0.007 0.000 1.734 68 E HN 0.695 nan 8.360 nan 0.000 0.364 69 Q N 1.058 120.864 119.800 0.011 0.000 2.650 69 Q HA 0.360 4.700 4.340 -0.000 0.000 0.239 69 Q C -1.172 174.837 176.000 0.016 0.000 0.893 69 Q CA -0.655 55.157 55.803 0.015 0.000 0.755 69 Q CB 1.179 29.927 28.738 0.017 0.000 1.349 69 Q HN -0.107 nan 8.270 nan 0.000 0.461 70 K N 2.819 123.231 120.400 0.019 0.000 2.307 70 K HA 0.503 4.823 4.320 -0.000 0.000 0.263 70 K C -0.193 176.426 176.600 0.032 0.000 0.973 70 K CA -0.630 55.670 56.287 0.021 0.000 0.846 70 K CB 1.578 34.093 32.500 0.025 0.000 1.100 70 K HN 0.464 nan 8.250 nan 0.000 0.438 71 I N 2.216 122.794 120.570 0.015 0.000 3.156 71 I HA 0.322 4.492 4.170 -0.000 0.000 0.306 71 I C 0.544 176.713 176.117 0.087 0.000 1.048 71 I CA -0.801 60.496 61.300 -0.004 0.000 1.207 71 I CB -0.086 37.844 38.000 -0.117 0.000 1.456 71 I HN 0.646 nan 8.210 nan 0.000 0.616 72 Y N 0.313 120.561 120.300 -0.087 0.000 2.581 72 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 72 Y C -0.954 174.927 175.900 -0.033 0.000 1.036 72 Y CA -0.908 57.169 58.100 -0.040 0.000 1.042 72 Y CB 2.270 40.723 38.460 -0.012 0.000 1.289 72 Y HN 0.568 nan 8.280 nan 0.000 0.471 73 T N 1.732 116.072 114.554 -0.357 0.000 3.201 73 T HA 0.257 4.607 4.350 -0.000 0.000 0.338 73 T C -0.512 173.916 174.700 -0.453 0.000 1.095 73 T CA -0.834 61.023 62.100 -0.405 0.000 1.426 73 T CB 0.583 69.540 68.868 0.147 0.000 0.956 73 T HN 0.902 nan 8.240 nan 0.000 0.551 74 R N 1.713 121.549 120.500 -1.108 0.000 3.081 74 R HA 0.163 4.503 4.340 -0.000 0.000 0.280 74 R C 0.153 176.339 176.300 -0.190 0.000 1.372 74 R CA -0.466 55.310 56.100 -0.540 0.000 1.242 74 R CB -0.489 29.477 30.300 -0.555 0.000 1.316 74 R HN 0.614 nan 8.270 nan 0.000 0.585 75 Y N 0.366 120.495 120.300 -0.284 0.000 2.096 75 Y HA -0.271 4.279 4.550 -0.000 0.000 0.276 75 Y C 1.172 176.979 175.900 -0.155 0.000 1.209 75 Y CA 1.061 59.064 58.100 -0.162 0.000 1.137 75 Y CB -0.899 37.493 38.460 -0.112 0.000 0.956 75 Y HN 0.101 nan 8.280 nan 0.000 0.506 76 S N -0.499 115.241 115.700 0.068 0.000 4.351 76 S HA -0.132 4.338 4.470 -0.000 0.000 0.829 76 S C 1.061 175.668 174.600 0.011 0.000 1.165 76 S CA 0.369 58.562 58.200 -0.012 0.000 1.157 76 S CB -0.521 62.631 63.200 -0.080 0.000 2.028 76 S HN 0.796 nan 8.310 nan 0.000 0.319 77 G N 2.267 111.096 108.800 0.048 0.000 3.452 77 G HA2 0.370 4.330 3.960 -0.000 0.000 0.258 77 G HA3 0.370 4.330 3.960 -0.000 0.000 0.258 77 G C 0.037 175.045 174.900 0.181 0.000 1.305 77 G CA -0.136 45.020 45.100 0.093 0.000 1.514 77 G HN 0.796 nan 8.290 nan 0.000 0.593 78 Y N -1.461 118.851 120.300 0.020 0.000 2.501 78 Y HA -0.240 4.310 4.550 -0.000 0.000 0.184 78 Y C -1.416 174.491 175.900 0.012 0.000 1.695 78 Y CA 0.735 58.847 58.100 0.020 0.000 1.423 78 Y CB -0.894 37.578 38.460 0.020 0.000 2.068 78 Y HN 0.354 nan 8.280 nan 0.000 0.253 79 P HA -0.195 nan 4.420 nan 0.000 0.015 79 P C 0.175 177.528 177.300 0.088 0.000 0.556 79 P CA 1.933 65.115 63.100 0.137 0.000 1.034 79 P CB -0.869 30.889 31.700 0.096 0.000 1.906 80 G N -0.981 107.861 108.800 0.070 0.000 3.359 80 G HA2 0.686 4.646 3.960 -0.000 0.000 0.187 80 G HA3 0.686 4.646 3.960 -0.000 0.000 0.187 80 G C -0.153 174.753 174.900 0.010 0.000 1.294 80 G CA 0.207 45.324 45.100 0.027 0.000 0.769 80 G HN 0.451 nan 8.290 nan 0.000 0.733 81 G N -0.785 108.005 108.800 -0.016 0.000 2.620 81 G HA2 0.501 4.461 3.960 -0.000 0.000 0.301 81 G HA3 0.501 4.461 3.960 -0.000 0.000 0.301 81 G C -0.237 174.632 174.900 -0.052 0.000 1.347 81 G CA -0.495 44.591 45.100 -0.024 0.000 0.971 81 G HN 0.372 nan 8.290 nan 0.000 0.488 82 L N 0.947 122.147 121.223 -0.038 0.000 2.685 82 L HA 0.255 4.595 4.340 -0.000 0.000 0.233 82 L C 1.125 177.940 176.870 -0.091 0.000 1.173 82 L CA -0.100 54.689 54.840 -0.085 0.000 0.961 82 L CB -0.429 41.671 42.059 0.068 0.000 1.217 82 L HN 0.771 nan 8.230 nan 0.000 0.478 83 K N 2.635 122.996 120.400 -0.065 0.000 4.470 83 K HA -0.212 4.108 4.320 -0.000 0.000 0.427 83 K C -0.347 176.248 176.600 -0.008 0.000 0.889 83 K CA 0.854 57.112 56.287 -0.049 0.000 0.920 83 K CB -0.064 32.393 32.500 -0.072 0.000 1.953 83 K HN 0.288 nan 8.250 nan 0.000 0.290 84 K N 4.205 124.612 120.400 0.011 0.000 2.227 84 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 84 K C -0.474 176.131 176.600 0.008 0.000 1.041 84 K CA -0.687 55.620 56.287 0.033 0.000 0.905 84 K CB 0.661 33.178 32.500 0.029 0.000 1.068 84 K HN 0.295 nan 8.250 nan 0.000 0.470 85 I N 3.579 124.155 120.570 0.009 0.000 2.686 85 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 85 I C -2.752 173.361 176.117 -0.008 0.000 1.114 85 I CA -2.699 58.593 61.300 -0.012 0.000 1.038 85 I CB 1.800 39.779 38.000 -0.034 0.000 1.238 85 I HN 0.358 nan 8.210 nan 0.000 0.420 86 P HA 0.337 nan 4.420 nan 0.000 0.294 86 P C 1.188 178.484 177.300 -0.007 0.000 1.294 86 P CA -0.779 62.318 63.100 -0.005 0.000 0.827 86 P CB 1.065 32.762 31.700 -0.004 0.000 0.992 87 L N 1.067 122.290 121.223 0.000 0.000 2.149 87 L HA -0.365 3.975 4.340 -0.000 0.000 0.223 87 L C 1.199 178.070 176.870 0.002 0.000 1.089 87 L CA 2.113 56.955 54.840 0.004 0.000 0.800 87 L CB -1.242 40.823 42.059 0.011 0.000 0.897 87 L HN 0.180 nan 8.230 nan 0.000 0.443 88 E N 1.825 122.025 120.200 -0.000 0.000 2.017 88 E HA -0.265 4.085 4.350 -0.000 0.000 0.220 88 E C 2.131 178.728 176.600 -0.005 0.000 1.032 88 E CA 2.391 58.790 56.400 -0.001 0.000 0.888 88 E CB -0.520 29.178 29.700 -0.003 0.000 0.801 88 E HN 0.707 nan 8.360 nan 0.000 0.503 89 K N 0.626 121.017 120.400 -0.016 0.000 2.103 89 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 89 K C 2.002 178.580 176.600 -0.036 0.000 1.048 89 K CA 1.431 57.701 56.287 -0.029 0.000 0.930 89 K CB -0.494 31.980 32.500 -0.043 0.000 0.716 89 K HN 0.058 nan 8.250 nan 0.000 0.444 90 M N 1.967 121.548 119.600 -0.032 0.000 3.092 90 M HA -0.251 4.229 4.480 -0.000 0.000 0.270 90 M C 2.311 178.611 176.300 0.000 0.000 1.042 90 M CA 2.023 57.306 55.300 -0.028 0.000 1.052 90 M CB -1.083 31.512 32.600 -0.008 0.000 1.250 90 M HN 0.298 nan 8.290 nan 0.000 0.529 91 L N -1.870 119.365 121.223 0.020 0.000 1.994 91 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 91 L C 2.434 179.332 176.870 0.046 0.000 1.071 91 L CA 1.410 56.277 54.840 0.044 0.000 0.745 91 L CB -1.886 40.194 42.059 0.034 0.000 0.892 91 L HN 0.418 nan 8.230 nan 0.000 0.431 92 A N 0.207 123.040 122.820 0.021 0.000 1.968 92 A HA -0.347 3.973 4.320 -0.000 0.000 0.227 92 A C 2.306 179.912 177.584 0.037 0.000 1.381 92 A CA 3.303 55.350 52.037 0.017 0.000 0.697 92 A CB -1.455 17.543 19.000 -0.003 0.000 0.836 92 A HN 0.623 nan 8.150 nan 0.000 0.497 93 T N -3.036 111.540 114.554 0.038 0.000 3.026 93 T HA 0.180 4.530 4.350 -0.000 0.000 0.245 93 T C 0.607 175.554 174.700 0.412 0.000 1.004 93 T CA 0.676 62.853 62.100 0.129 0.000 1.069 93 T CB 0.060 68.908 68.868 -0.033 0.000 1.005 93 T HN 0.732 nan 8.240 nan 0.000 0.472 94 H N 1.253 120.326 119.070 0.005 0.000 2.471 94 H HA 0.208 4.764 4.556 -0.000 0.000 0.234 94 H C -1.830 173.501 175.328 0.005 0.000 1.388 94 H CA -1.944 54.108 56.048 0.006 0.000 1.198 94 H CB 1.316 31.076 29.762 -0.002 0.000 1.714 94 H HN 0.195 nan 8.280 nan 0.000 0.536 95 P HA -0.228 nan 4.420 nan 0.000 0.215 95 P C 1.678 179.010 177.300 0.053 0.000 1.157 95 P CA 1.297 64.440 63.100 0.070 0.000 0.863 95 P CB 0.448 32.183 31.700 0.057 0.000 0.787 96 E N 0.813 121.037 120.200 0.040 0.000 2.147 96 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 96 E C 1.841 178.442 176.600 0.002 0.000 1.005 96 E CA 1.354 57.759 56.400 0.007 0.000 0.810 96 E CB -0.786 28.904 29.700 -0.017 0.000 0.736 96 E HN 0.165 nan 8.360 nan 0.000 0.460 97 R N 0.957 121.470 120.500 0.022 0.000 2.055 97 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 97 R C 2.915 179.243 176.300 0.047 0.000 1.143 97 R CA 1.405 57.521 56.100 0.027 0.000 0.945 97 R CB -1.682 28.649 30.300 0.051 0.000 0.841 97 R HN 0.290 nan 8.270 nan 0.000 0.429 98 V N 2.957 122.903 119.914 0.054 0.000 2.252 98 V HA -0.353 3.767 4.120 -0.000 0.000 0.255 98 V C 2.572 178.708 176.094 0.070 0.000 1.071 98 V CA 2.389 64.722 62.300 0.055 0.000 1.050 98 V CB -1.554 30.295 31.823 0.043 0.000 0.654 98 V HN 0.278 nan 8.190 nan 0.000 0.448 99 L N -0.136 121.117 121.223 0.050 0.000 1.990 99 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 99 L C 2.326 179.227 176.870 0.052 0.000 1.072 99 L CA 2.220 57.087 54.840 0.044 0.000 0.755 99 L CB -1.559 40.517 42.059 0.029 0.000 0.889 99 L HN 0.218 nan 8.230 nan 0.000 0.432 100 E N 0.230 120.453 120.200 0.038 0.000 2.119 100 E HA -0.358 3.992 4.350 -0.000 0.000 0.221 100 E C 2.310 178.948 176.600 0.063 0.000 1.062 100 E CA 2.383 58.797 56.400 0.023 0.000 0.894 100 E CB -1.003 28.694 29.700 -0.006 0.000 0.785 100 E HN 0.720 nan 8.360 nan 0.000 0.472 101 H N 0.203 119.253 119.070 -0.033 0.000 2.390 101 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 101 H C 1.894 177.220 175.328 -0.004 0.000 1.106 101 H CA 1.752 57.785 56.048 -0.026 0.000 1.297 101 H CB -0.446 29.311 29.762 -0.010 0.000 1.375 101 H HN 0.267 nan 8.280 nan 0.000 0.509 102 A N 0.167 123.035 122.820 0.081 0.000 1.851 102 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 102 A C 2.746 180.341 177.584 0.020 0.000 1.195 102 A CA 2.539 54.594 52.037 0.030 0.000 0.622 102 A CB -1.427 17.595 19.000 0.037 0.000 0.831 102 A HN 0.414 nan 8.150 nan 0.000 0.444 103 V N 0.191 120.135 119.914 0.052 0.000 2.215 103 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 103 V C 2.208 178.423 176.094 0.200 0.000 1.054 103 V CA 3.024 65.389 62.300 0.109 0.000 1.012 103 V CB -1.003 30.903 31.823 0.139 0.000 0.639 103 V HN 0.561 nan 8.190 nan 0.000 0.448 104 K N 1.316 121.843 120.400 0.212 0.000 2.044 104 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 104 K C 2.405 179.082 176.600 0.128 0.000 1.049 104 K CA 1.829 58.313 56.287 0.329 0.000 0.927 104 K CB -1.953 30.461 32.500 -0.142 0.000 0.713 104 K HN 0.745 nan 8.250 nan 0.000 0.443 105 G N 1.747 110.525 108.800 -0.038 0.000 2.917 105 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.249 105 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.249 105 G C 1.524 176.404 174.900 -0.033 0.000 1.101 105 G CA 2.321 47.372 45.100 -0.082 0.000 0.732 105 G HN 0.401 nan 8.290 nan 0.000 0.650 106 M N -0.387 119.212 119.600 -0.001 0.000 2.514 106 M HA 0.385 4.865 4.480 -0.000 0.000 0.258 106 M C 1.048 177.332 176.300 -0.026 0.000 1.159 106 M CA -0.235 55.055 55.300 -0.016 0.000 1.116 106 M CB 0.500 33.086 32.600 -0.023 0.000 1.333 106 M HN 0.187 nan 8.290 nan 0.000 0.487 107 L N 4.455 125.673 121.223 -0.007 0.000 2.559 107 L HA 0.146 4.486 4.340 -0.000 0.000 0.274 107 L C -2.278 174.543 176.870 -0.081 0.000 1.205 107 L CA -0.919 53.837 54.840 -0.139 0.000 0.907 107 L CB 0.521 42.310 42.059 -0.450 0.000 1.153 107 L HN -0.056 nan 8.230 nan 0.000 0.490 108 P HA 0.350 nan 4.420 nan 0.000 0.310 108 P C -1.778 175.470 177.300 -0.087 0.000 1.278 108 P CA -0.799 62.257 63.100 -0.074 0.000 0.892 108 P CB 1.566 33.226 31.700 -0.066 0.000 1.352 109 K N -0.743 119.628 120.400 -0.048 0.000 7.036 109 K HA -0.107 4.213 4.320 -0.000 0.000 0.759 109 K C 0.803 177.388 176.600 -0.026 0.000 2.417 109 K CA 1.061 57.323 56.287 -0.041 0.000 1.750 109 K CB -1.629 30.835 32.500 -0.060 0.000 1.984 109 K HN 0.735 nan 8.250 nan 0.000 0.300 110 G N 5.634 114.432 108.800 -0.003 0.000 2.941 110 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 110 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 110 G C -1.020 173.885 174.900 0.010 0.000 1.403 110 G CA 0.908 46.018 45.100 0.016 0.000 0.805 110 G HN 0.674 nan 8.290 nan 0.000 0.689 111 P HA -0.129 nan 4.420 nan 0.000 0.216 111 P C 2.148 179.434 177.300 -0.023 0.000 1.157 111 P CA 1.367 64.466 63.100 -0.002 0.000 0.880 111 P CB -0.182 31.516 31.700 -0.002 0.000 0.791 112 L N -0.778 120.419 121.223 -0.043 0.000 1.925 112 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 112 L C 2.939 179.724 176.870 -0.141 0.000 1.091 112 L CA 2.111 56.904 54.840 -0.079 0.000 0.768 112 L CB -2.123 39.891 42.059 -0.075 0.000 0.887 112 L HN 0.066 nan 8.230 nan 0.000 0.433 113 G N -0.061 108.631 108.800 -0.181 0.000 2.663 113 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.222 113 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.222 113 G C 1.589 176.247 174.900 -0.404 0.000 1.146 113 G CA 1.705 46.591 45.100 -0.356 0.000 0.764 113 G HN 0.310 nan 8.290 nan 0.000 0.608 114 R N 0.380 120.806 120.500 -0.124 0.000 2.223 114 R HA -0.188 4.152 4.340 -0.000 0.000 0.229 114 R C 2.806 179.092 176.300 -0.022 0.000 1.105 114 R CA 2.395 58.528 56.100 0.055 0.000 0.880 114 R CB -0.593 29.735 30.300 0.047 0.000 0.853 114 R HN 0.368 nan 8.270 nan 0.000 0.429 115 R N 0.138 120.603 120.500 -0.059 0.000 2.178 115 R HA -0.241 4.099 4.340 -0.000 0.000 0.257 115 R C 2.484 178.667 176.300 -0.194 0.000 1.163 115 R CA 2.020 58.068 56.100 -0.087 0.000 0.981 115 R CB -0.861 29.391 30.300 -0.079 0.000 0.878 115 R HN 0.419 nan 8.270 nan 0.000 0.454 116 L N -0.037 121.015 121.223 -0.286 0.000 2.017 116 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 116 L C 2.160 178.824 176.870 -0.344 0.000 1.073 116 L CA 1.410 56.012 54.840 -0.397 0.000 0.745 116 L CB -0.256 41.535 42.059 -0.447 0.000 0.894 116 L HN 0.070 nan 8.230 nan 0.000 0.432 117 F N 0.186 120.039 119.950 -0.162 0.000 2.154 117 F HA -0.326 4.201 4.527 -0.000 0.000 0.301 117 F C 2.444 178.151 175.800 -0.156 0.000 1.087 117 F CA 1.377 59.295 58.000 -0.137 0.000 1.274 117 F CB -0.346 38.602 39.000 -0.088 0.000 1.009 117 F HN 0.024 nan 8.300 nan 0.000 0.485 118 K N 0.504 120.914 120.400 0.018 0.000 2.020 118 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 118 K C 1.661 178.151 176.600 -0.184 0.000 1.050 118 K CA 1.960 58.226 56.287 -0.035 0.000 0.929 118 K CB -0.473 32.006 32.500 -0.034 0.000 0.714 118 K HN 0.325 nan 8.250 nan 0.000 0.443 119 R N 1.232 121.409 120.500 -0.538 0.000 2.541 119 R HA 0.102 4.442 4.340 -0.000 0.000 0.245 119 R C -0.418 175.561 176.300 -0.536 0.000 1.154 119 R CA 0.033 55.487 56.100 -1.076 0.000 1.179 119 R CB -0.135 28.648 30.300 -2.530 0.000 1.189 119 R HN 0.020 nan 8.270 nan 0.000 0.526 120 L N 0.667 121.748 121.223 -0.237 0.000 2.388 120 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 120 L C -1.568 175.276 176.870 -0.045 0.000 0.995 120 L CA -0.442 54.333 54.840 -0.107 0.000 0.864 120 L CB 1.433 43.484 42.059 -0.013 0.000 1.216 120 L HN 0.082 nan 8.230 nan 0.000 0.430 121 K N 4.186 124.544 120.400 -0.070 0.000 2.469 121 K HA 0.884 5.204 4.320 -0.000 0.000 0.254 121 K C -1.442 174.950 176.600 -0.348 0.000 0.939 121 K CA -0.820 55.379 56.287 -0.147 0.000 0.812 121 K CB 3.070 35.578 32.500 0.014 0.000 1.301 121 K HN 0.405 nan 8.250 nan 0.000 0.433 122 V N -0.651 118.822 119.914 -0.734 0.000 3.230 122 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 122 V C -2.312 172.980 176.094 -1.335 0.000 1.421 122 V CA -0.639 61.214 62.300 -0.745 0.000 1.065 122 V CB 1.846 33.552 31.823 -0.195 0.000 1.097 122 V HN 0.775 nan 8.190 nan 0.000 0.460 123 Y N 0.528 120.951 120.300 0.204 0.000 2.399 123 Y HA 0.802 5.352 4.550 -0.000 0.000 0.327 123 Y C 0.627 176.572 175.900 0.074 0.000 1.111 123 Y CA -0.109 58.063 58.100 0.121 0.000 1.047 123 Y CB 1.809 40.353 38.460 0.140 0.000 1.259 123 Y HN 0.921 nan 8.280 nan 0.000 0.434 124 A N 1.998 124.899 122.820 0.135 0.000 2.239 124 A HA 0.269 4.589 4.320 -0.000 0.000 0.209 124 A C 1.371 179.012 177.584 0.095 0.000 1.171 124 A CA 0.644 52.733 52.037 0.087 0.000 0.768 124 A CB -0.908 18.131 19.000 0.065 0.000 0.790 124 A HN 0.945 nan 8.150 nan 0.000 0.478 125 G N 0.061 108.954 108.800 0.155 0.000 2.750 125 G HA2 0.264 4.224 3.960 -0.000 0.000 0.250 125 G HA3 0.264 4.224 3.960 -0.000 0.000 0.250 125 G C -0.793 174.153 174.900 0.076 0.000 1.230 125 G CA -0.102 45.064 45.100 0.111 0.000 0.883 125 G HN 0.214 nan 8.290 nan 0.000 0.573 126 P HA 0.047 nan 4.420 nan 0.000 0.227 126 P C 0.108 177.414 177.300 0.009 0.000 1.161 126 P CA 1.812 64.952 63.100 0.067 0.000 0.788 126 P CB 0.440 32.215 31.700 0.124 0.000 0.822 127 D N -4.960 115.445 120.400 0.009 0.000 3.320 127 D HA -0.146 4.494 4.640 -0.000 0.000 0.607 127 D C 1.260 177.559 176.300 -0.002 0.000 0.353 127 D CA -0.108 53.798 54.000 -0.155 0.000 1.055 127 D CB -1.694 39.042 40.800 -0.108 0.000 1.333 127 D HN -0.079 nan 8.370 nan 0.000 0.266 128 H N 2.225 121.271 119.070 -0.040 0.000 2.368 128 H HA -0.065 4.491 4.556 -0.000 0.000 0.292 128 H C -0.947 174.361 175.328 -0.034 0.000 1.117 128 H CA 2.815 58.849 56.048 -0.024 0.000 1.231 128 H CB -1.759 27.984 29.762 -0.031 0.000 1.359 128 H HN 0.396 nan 8.280 nan 0.000 0.490 129 P HA -0.235 nan 4.420 nan 0.000 0.215 129 P C 0.967 178.228 177.300 -0.066 0.000 1.157 129 P CA 1.968 64.959 63.100 -0.181 0.000 0.874 129 P CB -0.114 31.406 31.700 -0.300 0.000 0.790 130 H N -0.340 118.728 119.070 -0.003 0.000 2.352 130 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 130 H C 2.570 177.907 175.328 0.014 0.000 1.097 130 H CA 1.038 57.142 56.048 0.093 0.000 1.311 130 H CB -0.179 29.667 29.762 0.141 0.000 1.377 130 H HN 0.246 nan 8.280 nan 0.000 0.504 131 Q N 0.493 120.366 119.800 0.121 0.000 2.062 131 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 131 Q C 2.653 178.658 176.000 0.007 0.000 0.996 131 Q CA 1.572 57.396 55.803 0.036 0.000 0.859 131 Q CB -0.168 28.573 28.738 0.005 0.000 0.920 131 Q HN 0.477 nan 8.270 nan 0.000 0.415 132 A N 0.533 123.343 122.820 -0.017 0.000 1.927 132 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 132 A C 0.998 178.561 177.584 -0.034 0.000 1.185 132 A CA 1.242 53.251 52.037 -0.047 0.000 0.639 132 A CB -0.387 18.547 19.000 -0.110 0.000 0.820 132 A HN 0.338 nan 8.150 nan 0.000 0.451 133 Q N 0.204 119.994 119.800 -0.018 0.000 2.641 133 Q HA 0.258 4.598 4.340 -0.000 0.000 0.225 133 Q C 0.827 176.816 176.000 -0.018 0.000 1.309 133 Q CA 0.117 55.932 55.803 0.020 0.000 0.935 133 Q CB 0.216 29.012 28.738 0.097 0.000 1.557 133 Q HN 0.480 nan 8.270 nan 0.000 0.563 134 R N 1.597 122.071 120.500 -0.044 0.000 2.094 134 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 134 R C -1.108 175.130 176.300 -0.104 0.000 1.137 134 R CA 0.992 57.055 56.100 -0.063 0.000 0.943 134 R CB -1.729 28.532 30.300 -0.065 0.000 0.850 134 R HN 0.505 nan 8.270 nan 0.000 0.433 135 P HA -0.180 nan 4.420 nan 0.000 0.279 135 P C -0.506 176.649 177.300 -0.242 0.000 1.322 135 P CA 0.562 63.480 63.100 -0.302 0.000 0.923 135 P CB 0.175 31.538 31.700 -0.562 0.000 0.886 136 E N 0.412 120.439 120.200 -0.287 0.000 2.521 136 E HA -0.117 4.233 4.350 -0.000 0.000 0.269 136 E C -0.450 176.106 176.600 -0.074 0.000 1.182 136 E CA 0.848 57.154 56.400 -0.156 0.000 1.053 136 E CB -0.178 29.436 29.700 -0.144 0.000 1.013 136 E HN 0.287 nan 8.360 nan 0.000 0.470 137 K N 1.017 121.412 120.400 -0.007 0.000 3.350 137 K HA 0.240 4.560 4.320 -0.000 0.000 0.167 137 K C -0.511 176.127 176.600 0.063 0.000 1.058 137 K CA -0.308 56.004 56.287 0.040 0.000 0.783 137 K CB 0.262 32.782 32.500 0.034 0.000 0.872 137 K HN 0.406 nan 8.250 nan 0.000 0.561 138 L N 1.428 122.702 121.223 0.085 0.000 2.477 138 L HA -0.009 4.331 4.340 -0.000 0.000 0.289 138 L C 0.502 177.418 176.870 0.076 0.000 1.279 138 L CA 1.045 55.933 54.840 0.080 0.000 0.825 138 L CB 0.264 42.385 42.059 0.104 0.000 1.085 138 L HN 0.466 nan 8.230 nan 0.000 0.548 139 E N 0.239 120.476 120.200 0.062 0.000 2.388 139 E HA 0.595 4.945 4.350 -0.000 0.000 0.281 139 E C -1.857 174.772 176.600 0.048 0.000 1.046 139 E CA -0.390 56.047 56.400 0.062 0.000 0.825 139 E CB 1.955 31.693 29.700 0.063 0.000 1.243 139 E HN 0.260 nan 8.360 nan 0.000 0.438 140 V N 0.000 119.945 119.914 0.051 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.323 62.300 0.039 0.000 1.235 140 V CB 0.000 31.838 31.823 0.025 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556